============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 6 1.000 1.681 95.899 42.587 -99.200 -91.000 TYR 8 0.840 3.493 100.099 44.500 -99.200 -91.000 TYR 13 0.840 -6.066 105.545 50.030 -99.200 -91.000 TRP 41 1.040 -15.797 96.702 35.069 -99.200 -91.000 TRP6 41 1.020 -15.068 98.485 36.445 -99.200 -91.000 TYR 55 0.840 -22.469 94.254 58.885 -99.200 -91.000 PHE 59 1.000 -18.293 89.075 44.159 -99.200 -91.000 PHE 77 1.000 -25.084 95.836 54.615 -99.200 -91.000 PHE 88 1.000 -23.032 99.083 42.161 -99.200 -91.000 TYR 92 0.840 -13.759 98.479 30.943 -99.200 -91.000 PHE 95 1.000 -11.342 101.255 36.240 -99.200 -91.000 HIS 113 0.900 -7.529 91.069 32.951 -99.200 -91.000 HIS 117 0.900 -3.853 91.463 37.519 -99.200 -91.000 PHE 119 1.000 -8.705 91.122 47.750 -99.200 -91.000 HIS 122 0.900 -1.798 96.918 47.737 -99.200 -91.000 PHE 123 1.000 -5.709 87.821 51.378 -99.200 -91.000 HIS 139 0.900 -7.149 82.310 41.565 -99.200 -91.000 TYR 148 0.840 -2.347 87.463 41.897 -99.200 -91.000 HIS 150 0.900 5.251 88.139 42.787 -99.200 -91.000 PHE 151 1.000 2.889 91.103 44.589 -99.200 -91.000 HIS 155 0.900 6.949 85.277 58.523 -99.200 -91.000 PHE 162 1.000 3.662 79.600 63.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aihA1 GLU 168 HA 0.00 -0.09 0.22 -0.75 4.29 3.67 1aihA1 GLU 168 HB2 0.02 0.04 0.13 -0.04 2.09 2.24 1aihA1 GLU 168 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 1aihA1 GLU 168 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 1aihA1 GLU 168 HG3 0.02 -0.13 0.11 -0.04 2.34 2.29 1aihA1 THR 169 H -0.01 0.09 0.08 -0.55 8.28 7.90 1aihA1 THR 169 HA -0.02 0.09 0.29 -0.75 4.39 4.00 1aihA1 THR 169 HB -0.04 0.01 0.04 -0.04 4.32 4.29 1aihA1 THR 169 HG23 -0.03 0.01 0.05 -0.04 1.22 1.20 1aihA1 GLU 170 H 0.01 -0.01 -0.47 -0.55 8.60 7.59 1aihA1 GLU 170 HA -0.00 0.17 0.75 -0.75 4.29 4.46 1aihA1 GLU 170 HB2 0.02 -0.01 -0.04 -0.04 2.09 2.02 1aihA1 GLU 170 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 1aihA1 GLU 170 HG2 0.09 -0.08 -0.52 -0.04 2.34 1.79 1aihA1 GLU 170 HG3 0.12 0.04 -0.20 -0.04 2.34 2.26 1aihA1 LEU 171 H 0.02 0.20 0.08 -0.55 8.37 8.13 1aihA1 LEU 171 HA -0.04 0.10 0.64 -0.75 4.35 4.30 1aihA1 LEU 171 HB2 -0.09 0.00 0.21 -0.04 1.64 1.72 1aihA1 LEU 171 HB3 -0.77 0.01 0.07 -0.04 1.64 0.90 1aihA1 LEU 171 HG -0.13 0.04 0.05 -0.04 1.64 1.55 1aihA1 LEU 171 HD13 -0.34 0.01 0.01 -0.04 0.93 0.56 1aihA1 LEU 171 HD23 -0.14 0.01 -0.07 -0.04 0.89 0.64 1aihA1 ALA 172 H 0.16 0.24 -0.02 -0.55 8.40 8.23 1aihA1 ALA 172 HA 0.12 0.03 0.33 -0.75 4.34 4.06 1aihA1 ALA 172 HB3 0.08 -0.00 0.03 -0.04 1.41 1.48 1aihA1 PHE 173 H -0.30 0.29 0.21 -0.55 8.34 7.99 1aihA1 PHE 173 HA 0.11 0.14 0.66 -0.75 4.62 4.77 1aihA1 PHE 173 HB2 0.03 -0.01 0.02 -0.04 3.15 3.15 1aihA1 PHE 173 HB3 0.11 0.13 -0.36 -0.04 3.06 2.89 1aihA1 PHE 173 HD2 -0.06 0.19 -0.14 -0.04 7.28 7.23 1aihA1 PHE 173 HE2 -0.27 -0.03 -0.08 -0.04 7.38 6.96 1aihA1 PHE 173 HZ 0.09 -0.01 -0.05 -0.04 7.32 7.31 1aihA1 LEU 174 H 0.15 0.15 0.13 -0.55 8.37 8.25 1aihA1 LEU 174 HA -0.13 0.16 0.80 -0.75 4.35 4.42 1aihA1 LEU 174 HB2 0.04 0.01 -0.04 -0.04 1.64 1.61 1aihA1 LEU 174 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.54 1aihA1 LEU 174 HG 0.06 0.02 -0.16 -0.04 1.64 1.52 1aihA1 LEU 174 HD13 0.00 0.01 -0.18 -0.04 0.93 0.72 1aihA1 LEU 174 HD23 0.10 -0.03 -0.12 -0.04 0.89 0.80 1aihA1 TYR 175 H 0.08 0.11 0.21 -0.55 8.29 8.13 1aihA1 TYR 175 HA 0.25 0.27 0.77 -0.75 4.56 5.10 1aihA1 TYR 175 HB2 -0.00 -0.06 0.12 -0.04 3.06 3.08 1aihA1 TYR 175 HB3 0.04 -0.03 0.08 -0.04 2.98 3.03 1aihA1 TYR 175 HD2 0.02 -0.02 0.04 -0.04 7.15 7.16 1aihA1 TYR 175 HE2 0.05 0.04 -0.01 -0.04 6.85 6.88 1aihA1 GLU 176 H 0.23 0.26 0.13 -0.55 8.60 8.67 1aihA1 GLU 176 HA -0.31 0.09 0.31 -0.75 4.29 3.62 1aihA1 GLU 176 HB2 -0.02 0.10 0.13 -0.04 2.09 2.26 1aihA1 GLU 176 HB3 0.02 -0.04 0.13 -0.04 1.99 2.06 1aihA1 GLU 176 HG2 -0.05 0.00 -0.27 -0.04 2.34 1.98 1aihA1 GLU 176 HG3 -0.49 -0.00 -0.03 -0.04 2.34 1.77 1aihA1 ARG 177 H 0.03 0.09 -0.20 -0.55 8.46 7.82 1aihA1 ARG 177 HA 0.04 0.09 0.40 -0.75 4.34 4.12 1aihA1 ARG 177 HB2 0.03 -0.01 0.09 -0.04 1.90 1.97 1aihA1 ARG 177 HB3 0.04 0.02 0.03 -0.04 1.80 1.84 1aihA1 ARG 177 HG2 0.05 0.02 -0.01 -0.04 1.67 1.69 1aihA1 ARG 177 HG3 0.05 0.01 0.04 -0.04 1.67 1.73 1aihA1 ARG 177 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 1aihA1 ARG 177 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 1aihA1 ASP 178 H 0.05 0.16 -0.06 -0.55 8.40 8.00 1aihA1 ASP 178 HA 0.03 0.14 0.42 -0.75 4.63 4.47 1aihA1 ASP 178 HB2 0.04 -0.05 0.21 -0.04 2.71 2.87 1aihA1 ASP 178 HB3 0.02 0.02 -0.04 -0.04 2.70 2.66 1aihA1 ILE 179 H -0.04 0.57 -0.18 -0.55 8.25 8.05 1aihA1 ILE 179 HA 0.02 -0.01 0.32 -0.75 4.18 3.75 1aihA1 ILE 179 HB -0.33 0.09 -0.02 -0.04 1.89 1.60 1aihA1 ILE 179 HG12 -0.04 -0.01 -0.11 -0.04 1.49 1.29 1aihA1 ILE 179 HG13 -0.04 -0.08 -0.36 -0.04 1.21 0.69 1aihA1 ILE 179 HG23 -0.09 0.00 -0.20 -0.04 0.93 0.60 1aihA1 ILE 179 HD13 -0.25 0.02 -0.23 -0.04 0.88 0.37 1aihA1 TYR 180 H -0.09 0.59 -0.19 -0.55 8.29 8.05 1aihA1 TYR 180 HA 0.03 0.03 0.46 -0.75 4.56 4.33 1aihA1 TYR 180 HB2 0.03 0.08 0.10 -0.04 3.06 3.24 1aihA1 TYR 180 HB3 0.03 -0.03 0.04 -0.04 2.98 2.98 1aihA1 TYR 180 HD2 0.03 -0.02 -0.13 -0.04 7.15 6.99 1aihA1 TYR 180 HE2 0.03 -0.00 -0.06 -0.04 6.85 6.77 1aihA1 ARG 181 H 0.10 0.46 -0.15 -0.55 8.46 8.32 1aihA1 ARG 181 HA 0.08 0.04 0.53 -0.75 4.34 4.24 1aihA1 ARG 181 HB2 0.06 0.03 0.14 -0.04 1.90 2.09 1aihA1 ARG 181 HB3 0.05 0.07 0.11 -0.04 1.80 1.99 1aihA1 ARG 181 HG2 0.04 -0.05 -0.02 -0.04 1.67 1.59 1aihA1 ARG 181 HG3 0.04 -0.05 0.06 -0.04 1.67 1.69 1aihA1 ARG 181 HD2 0.03 -0.06 0.00 -0.04 3.22 3.15 1aihA1 ARG 181 HD3 0.02 0.21 0.03 -0.04 3.22 3.44 1aihA1 LEU 182 H 0.08 0.65 -0.15 -0.55 8.37 8.41 1aihA1 LEU 182 HA 0.06 0.04 0.36 -0.75 4.35 4.05 1aihA1 LEU 182 HB2 0.07 0.18 0.05 -0.04 1.64 1.90 1aihA1 LEU 182 HB3 0.11 0.05 0.04 -0.04 1.64 1.79 1aihA1 LEU 182 HG 0.07 -0.00 -0.08 -0.04 1.64 1.59 1aihA1 LEU 182 HD13 0.30 -0.02 -0.12 -0.04 0.93 1.05 1aihA1 LEU 182 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.81 1aihA1 LEU 183 H 0.12 0.52 -0.13 -0.55 8.37 8.34 1aihA1 LEU 183 HA 0.09 -0.04 0.33 -0.75 4.35 3.97 1aihA1 LEU 183 HB2 0.14 0.11 0.16 -0.04 1.64 2.01 1aihA1 LEU 183 HB3 0.07 -0.01 -0.02 -0.04 1.64 1.64 1aihA1 LEU 183 HG 0.12 0.06 0.02 -0.04 1.64 1.80 1aihA1 LEU 183 HD13 0.16 -0.00 -0.06 -0.04 0.93 0.98 1aihA1 LEU 183 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.84 1aihA1 ALA 184 H 0.08 0.54 -0.18 -0.55 8.40 8.29 1aihA1 ALA 184 HA 0.03 -0.01 0.26 -0.75 4.34 3.87 1aihA1 ALA 184 HB3 0.04 0.04 0.09 -0.04 1.41 1.53 1aihA1 GLU 185 H 0.05 0.47 -0.34 -0.55 8.60 8.24 1aihA1 GLU 185 HA 0.03 0.03 0.34 -0.75 4.29 3.94 1aihA1 GLU 185 HB2 0.04 0.07 0.08 -0.04 2.09 2.23 1aihA1 GLU 185 HB3 0.02 -0.08 0.03 -0.04 1.99 1.92 1aihA1 GLU 185 HG2 0.03 0.26 0.06 -0.04 2.34 2.65 1aihA1 GLU 185 HG3 0.01 -0.04 -0.17 -0.04 2.34 2.10 1aihA1 CYS 186 H 0.07 0.67 -0.07 -0.55 8.50 8.63 1aihA1 CYS 186 HA 0.08 -0.05 0.47 -0.75 4.58 4.33 1aihA1 CYS 186 HB2 0.07 0.18 0.19 -0.04 2.97 3.38 1aihA1 CYS 186 HB3 0.06 -0.18 -0.08 -0.04 2.97 2.73 1aihA1 ASP 187 H 0.04 0.75 -0.13 -0.55 8.40 8.51 1aihA1 ASP 187 HA 0.02 -0.05 0.42 -0.75 4.63 4.27 1aihA1 ASP 187 HB2 0.02 0.14 0.04 -0.04 2.71 2.87 1aihA1 ASP 187 HB3 0.02 -0.02 0.06 -0.04 2.70 2.71 1aihA1 ASN 188 H 0.03 0.29 -0.70 -0.55 8.53 7.60 1aihA1 ASN 188 HA 0.02 0.18 0.90 -0.75 4.76 5.10 1aihA1 ASN 188 HB2 0.02 0.03 -0.02 -0.04 2.88 2.87 1aihA1 ASN 188 HB3 0.02 0.03 0.06 -0.04 2.79 2.86 1aihA1 ASN 188 HD21 0.01 -0.07 0.04 -0.04 7.03 6.96 1aihA1 ASN 188 HD22 0.01 0.09 0.07 -0.04 7.74 7.87 1aihA1 SER 189 H 0.03 0.35 -0.25 -0.55 8.46 8.05 1aihA1 SER 189 HA 0.03 0.02 0.52 -0.75 4.49 4.31 1aihA1 SER 189 HB2 0.05 0.04 0.24 -0.04 3.95 4.24 1aihA1 SER 189 HB3 0.04 0.19 0.20 -0.04 3.93 4.32 1aihA1 ARG 190 H 0.02 0.11 0.17 -0.55 8.46 8.21 1aihA1 ARG 190 HA 0.02 0.16 0.39 -0.75 4.34 4.16 1aihA1 ARG 190 HB2 0.02 -0.06 0.13 -0.04 1.90 1.95 1aihA1 ARG 190 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 1aihA1 ARG 190 HG2 0.01 0.04 0.06 -0.04 1.67 1.74 1aihA1 ARG 190 HG3 0.01 0.06 0.06 -0.04 1.67 1.77 1aihA1 ARG 190 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 1aihA1 ARG 190 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 1aihA1 ASN 191 H 0.04 0.00 -0.61 -0.55 8.53 7.41 1aihA1 ASN 191 HA 0.04 0.23 0.82 -0.75 4.76 5.09 1aihA1 ASN 191 HB2 0.05 0.00 0.05 -0.04 2.88 2.94 1aihA1 ASN 191 HB3 0.06 -0.06 0.20 -0.04 2.79 2.94 1aihA1 ASN 191 HD21 0.08 0.33 0.04 -0.04 7.03 7.44 1aihA1 ASN 191 HD22 0.08 -0.12 0.11 -0.04 7.74 7.77 1aihA1 PRO 192 HA 0.02 0.17 0.39 -0.51 4.44 4.51 1aihA1 PRO 192 HB2 0.03 0.04 0.05 -0.04 2.28 2.37 1aihA1 PRO 192 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 1aihA1 PRO 192 HG2 0.04 -0.03 0.04 -0.04 2.03 2.04 1aihA1 PRO 192 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1aihA1 PRO 192 HD2 0.03 0.04 0.30 -0.04 3.68 4.02 1aihA1 PRO 192 HD3 0.03 0.30 0.05 -0.04 3.65 3.98 1aihA1 ASP 193 H 0.03 0.02 -0.48 -0.55 8.40 7.43 1aihA1 ASP 193 HA 0.03 0.28 0.85 -0.75 4.63 5.03 1aihA1 ASP 193 HB2 0.04 -0.00 -0.01 -0.04 2.71 2.70 1aihA1 ASP 193 HB3 0.03 0.05 0.07 -0.04 2.70 2.80 1aihA1 LEU 194 H -0.01 0.39 -0.09 -0.55 8.37 8.11 1aihA1 LEU 194 HA -0.08 -0.03 0.29 -0.75 4.35 3.78 1aihA1 LEU 194 HB2 0.06 -0.04 0.16 -0.04 1.64 1.79 1aihA1 LEU 194 HB3 0.04 0.21 0.20 -0.04 1.64 2.05 1aihA1 LEU 194 HG 0.11 -0.00 -0.15 -0.04 1.64 1.56 1aihA1 LEU 194 HD13 0.25 -0.02 -0.02 -0.04 0.93 1.10 1aihA1 LEU 194 HD23 0.15 -0.00 -0.10 -0.04 0.89 0.90 1aihA1 GLY 195 H -0.02 0.32 -0.19 -0.55 8.43 7.99 1aihA1 GLY 195 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.67 1aihA1 GLY 195 HA3 -0.02 0.15 0.17 -0.51 4.01 3.80 1aihA1 LEU 196 H -0.13 0.22 -0.38 -0.55 8.37 7.53 1aihA1 LEU 196 HA -0.09 0.01 0.30 -0.75 4.35 3.82 1aihA1 LEU 196 HB2 -0.40 0.13 0.04 -0.04 1.64 1.36 1aihA1 LEU 196 HB3 -0.04 0.00 -0.04 -0.04 1.64 1.52 1aihA1 LEU 196 HG -0.01 -0.05 0.01 -0.04 1.64 1.55 1aihA1 LEU 196 HD13 0.22 0.02 0.01 -0.04 0.93 1.14 1aihA1 LEU 196 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1aihA1 ILE 197 H -0.50 0.52 -0.10 -0.55 8.25 7.62 1aihA1 ILE 197 HA -0.60 0.08 0.36 -0.75 4.18 3.26 1aihA1 ILE 197 HB -0.59 0.00 0.08 -0.04 1.89 1.34 1aihA1 ILE 197 HG12 -1.22 0.09 -0.10 -0.04 1.49 0.23 1aihA1 ILE 197 HG13 -0.93 0.39 0.02 -0.04 1.21 0.65 1aihA1 ILE 197 HG23 -1.13 -0.05 -0.22 -0.04 0.93 -0.50 1aihA1 ILE 197 HD13 -0.35 -0.06 -0.12 -0.04 0.88 0.31 1aihA1 VAL 198 H -0.23 0.66 -0.11 -0.55 8.24 8.01 1aihA1 VAL 198 HA -0.12 -0.04 0.33 -0.75 4.13 3.55 1aihA1 VAL 198 HB -0.02 0.18 0.07 -0.04 2.12 2.30 1aihA1 VAL 198 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.84 1aihA1 VAL 198 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 1aihA1 ARG 199 H -0.09 0.65 -0.13 -0.55 8.46 8.35 1aihA1 ARG 199 HA 0.01 -0.04 0.26 -0.75 4.34 3.82 1aihA1 ARG 199 HB2 -0.04 0.14 0.11 -0.04 1.90 2.06 1aihA1 ARG 199 HB3 0.01 -0.05 -0.09 -0.04 1.80 1.63 1aihA1 ARG 199 HG2 0.03 -0.08 -0.02 -0.04 1.67 1.56 1aihA1 ARG 199 HG3 -0.01 0.19 0.03 -0.04 1.67 1.84 1aihA1 ARG 199 HD2 -0.00 0.03 -0.13 -0.04 3.22 3.08 1aihA1 ARG 199 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.07 1aihA1 ILE 200 H -0.11 0.62 -0.26 -0.55 8.25 7.94 1aihA1 ILE 200 HA 0.00 0.01 0.36 -0.75 4.18 3.81 1aihA1 ILE 200 HB -0.12 0.10 0.12 -0.04 1.89 1.95 1aihA1 ILE 200 HG12 0.04 -0.07 -0.03 -0.04 1.49 1.39 1aihA1 ILE 200 HG13 -0.05 0.36 0.08 -0.04 1.21 1.56 1aihA1 ILE 200 HG23 0.09 -0.02 -0.18 -0.04 0.93 0.78 1aihA1 ILE 200 HD13 0.14 -0.01 -0.06 -0.04 0.88 0.90 1aihA1 CYS 201 H -0.13 0.51 -0.25 -0.55 8.50 8.09 1aihA1 CYS 201 HA -0.14 -0.06 0.33 -0.75 4.58 3.96 1aihA1 CYS 201 HB2 -0.07 0.18 0.17 -0.04 2.97 3.22 1aihA1 CYS 201 HB3 -0.00 -0.10 -0.11 -0.04 2.97 2.71 1aihA1 LEU 202 H -0.00 0.63 -0.05 -0.55 8.37 8.40 1aihA1 LEU 202 HA 0.11 0.03 0.37 -0.75 4.35 4.10 1aihA1 LEU 202 HB2 0.05 0.09 0.07 -0.04 1.64 1.81 1aihA1 LEU 202 HB3 0.07 -0.02 -0.05 -0.04 1.64 1.60 1aihA1 LEU 202 HG 0.06 0.02 -0.01 -0.04 1.64 1.67 1aihA1 LEU 202 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 1aihA1 LEU 202 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1aihA1 ALA 203 H 0.02 0.49 -0.32 -0.55 8.40 8.05 1aihA1 ALA 203 HA 0.18 0.06 0.58 -0.75 4.34 4.41 1aihA1 ALA 203 HB3 0.06 -0.02 0.08 -0.04 1.41 1.49 1aihA1 THR 204 H -0.20 0.17 -0.23 -0.55 8.28 7.47 1aihA1 THR 204 HA -0.48 0.26 1.03 -0.75 4.39 4.44 1aihA1 THR 204 HB -0.09 -0.03 -0.06 -0.04 4.32 4.11 1aihA1 THR 204 HG23 0.05 -0.01 -0.22 -0.04 1.22 1.00 1aihA1 GLY 205 H -0.44 0.71 0.18 -0.55 8.43 8.33 1aihA1 GLY 205 HA2 -0.21 0.01 0.32 -0.51 4.01 3.61 1aihA1 GLY 205 HA3 -0.67 0.07 0.45 -0.51 4.01 3.35 1aihA1 ALA 206 H -0.36 0.03 -0.21 -0.55 8.40 7.32 1aihA1 ALA 206 HA -0.54 0.11 0.28 -0.75 4.34 3.44 1aihA1 ALA 206 HB3 -0.67 -0.01 -0.12 -0.04 1.41 0.56 1aihA1 ARG 207 H -0.28 0.12 0.14 -0.55 8.46 7.88 1aihA1 ARG 207 HA -0.01 0.15 0.58 -0.75 4.34 4.31 1aihA1 ARG 207 HB2 -0.07 -0.12 0.08 -0.04 1.90 1.75 1aihA1 ARG 207 HB3 0.02 -0.05 0.10 -0.04 1.80 1.83 1aihA1 ARG 207 HG2 0.01 0.07 0.06 -0.04 1.67 1.77 1aihA1 ARG 207 HG3 -0.10 0.09 0.10 -0.04 1.67 1.72 1aihA1 ARG 207 HD2 -0.02 -0.06 0.03 -0.04 3.22 3.13 1aihA1 ARG 207 HD3 0.04 -0.05 0.03 -0.04 3.22 3.20 1aihA1 TRP 208 H 0.20 0.25 0.18 -0.55 7.97 8.05 1aihA1 TRP 208 HA -0.10 0.12 0.25 -0.75 4.62 4.14 1aihA1 TRP 208 HB2 -0.02 0.19 0.20 -0.04 3.23 3.56 1aihA1 TRP 208 HB3 -0.06 -0.07 0.16 -0.04 3.23 3.21 1aihA1 TRP 208 HD1 -0.03 0.00 -0.13 -0.04 7.22 7.02 1aihA1 TRP 208 HE1 0.17 -0.21 0.01 -0.04 10.20 10.13 1aihA1 TRP 208 HE3 -0.23 0.07 -0.02 -0.04 7.59 7.38 1aihA1 TRP 208 HZ2 -0.04 -0.14 -0.40 -0.04 7.44 6.81 1aihA1 TRP 208 HZ3 -1.00 0.03 -0.09 -0.04 7.13 6.03 1aihA1 TRP 208 HH2 -0.57 0.03 -0.10 -0.04 7.19 6.51 1aihA1 SER 209 H 0.13 0.12 -0.09 -0.55 8.46 8.07 1aihA1 SER 209 HA -0.05 0.02 0.44 -0.75 4.49 4.14 1aihA1 SER 209 HB2 0.02 0.08 0.01 -0.04 3.95 4.02 1aihA1 SER 209 HB3 0.07 -0.01 0.09 -0.04 3.93 4.04 1aihA1 GLU 210 H -0.07 0.09 -0.29 -0.55 8.60 7.79 1aihA1 GLU 210 HA 0.02 0.06 0.28 -0.75 4.29 3.90 1aihA1 GLU 210 HB2 -0.30 0.16 0.04 -0.04 2.09 1.95 1aihA1 GLU 210 HB3 -0.25 0.05 -0.03 -0.04 1.99 1.72 1aihA1 GLU 210 HG2 -0.04 0.02 0.00 -0.04 2.34 2.28 1aihA1 GLU 210 HG3 -0.11 -0.12 0.05 -0.04 2.34 2.12 1aihA1 ALA 211 H -0.21 0.33 -0.38 -0.55 8.40 7.60 1aihA1 ALA 211 HA 0.10 0.17 0.74 -0.75 4.34 4.59 1aihA1 ALA 211 HB3 -0.25 0.00 -0.03 -0.04 1.41 1.09 1aihA1 GLU 212 H -0.37 0.42 0.01 -0.55 8.60 8.11 1aihA1 GLU 212 HA -0.27 0.04 0.34 -0.75 4.29 3.65 1aihA1 GLU 212 HB2 -0.82 0.08 0.08 -0.04 2.09 1.38 1aihA1 GLU 212 HB3 -0.17 0.01 0.11 -0.04 1.99 1.90 1aihA1 GLU 212 HG2 -0.01 0.13 -0.14 -0.04 2.34 2.28 1aihA1 GLU 212 HG3 -0.18 -0.03 0.04 -0.04 2.34 2.13 1aihA1 THR 213 H -0.03 0.63 -0.12 -0.55 8.28 8.21 1aihA1 THR 213 HA 0.02 0.16 0.64 -0.75 4.39 4.45 1aihA1 THR 213 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 1aihA1 THR 213 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1aihA1 LEU 214 H 0.08 0.23 -0.63 -0.55 8.37 7.51 1aihA1 LEU 214 HA 0.00 0.00 0.38 -0.75 4.35 3.97 1aihA1 LEU 214 HB2 0.14 0.14 0.13 -0.04 1.64 2.01 1aihA1 LEU 214 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 1aihA1 LEU 214 HG -0.08 0.03 -0.05 -0.04 1.64 1.50 1aihA1 LEU 214 HD13 -0.04 -0.00 0.07 -0.04 0.93 0.92 1aihA1 LEU 214 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.83 1aihA1 THR 215 H -0.07 0.14 0.26 -0.55 8.28 8.06 1aihA1 THR 215 HA -0.12 0.39 1.15 -0.75 4.39 5.05 1aihA1 THR 215 HB -0.07 -0.08 0.06 -0.04 4.32 4.19 1aihA1 THR 215 HG23 -0.05 0.03 -0.12 -0.04 1.22 1.04 1aihA1 GLN 216 H -0.12 0.64 0.28 -0.55 8.47 8.73 1aihA1 GLN 216 HA -0.13 0.10 0.34 -0.75 4.36 3.92 1aihA1 GLN 216 HB2 -0.12 0.32 0.17 -0.04 2.15 2.48 1aihA1 GLN 216 HB3 -0.09 -0.27 0.17 -0.04 2.02 1.80 1aihA1 GLN 216 HG2 -0.08 0.00 -0.10 -0.04 2.40 2.17 1aihA1 GLN 216 HG3 -0.08 -0.06 -0.08 -0.04 2.39 2.14 1aihA1 GLN 216 HE21 -0.17 0.27 0.06 -0.04 6.97 7.09 1aihA1 GLN 216 HE22 -0.14 0.52 -0.22 -0.04 7.69 7.81 1aihA1 SER 217 H -0.07 -0.00 -0.36 -0.55 8.46 7.48 1aihA1 SER 217 HA -0.05 0.20 0.58 -0.75 4.49 4.47 1aihA1 SER 217 HB2 -0.05 0.03 0.08 -0.04 3.95 3.97 1aihA1 SER 217 HB3 -0.05 -0.03 0.07 -0.04 3.93 3.89 1aihA1 GLN 218 H -0.09 0.56 -0.10 -0.55 8.47 8.29 1aihA1 GLN 218 HA -0.10 0.10 0.76 -0.75 4.36 4.36 1aihA1 GLN 218 HB2 -0.14 0.04 0.18 -0.04 2.15 2.19 1aihA1 GLN 218 HB3 -0.21 0.19 0.30 -0.04 2.02 2.26 1aihA1 GLN 218 HG2 -0.08 0.01 0.00 -0.04 2.40 2.28 1aihA1 GLN 218 HG3 -0.08 -0.13 0.03 -0.04 2.39 2.18 1aihA1 GLN 218 HE21 0.02 -0.07 0.13 -0.04 6.97 7.01 1aihA1 GLN 218 HE22 -0.08 0.20 0.16 -0.04 7.69 7.93 1aihA1 VAL 219 H -0.08 0.18 -0.16 -0.55 8.24 7.62 1aihA1 VAL 219 HA -0.04 0.19 0.78 -0.75 4.13 4.31 1aihA1 VAL 219 HB -0.08 0.13 0.09 -0.04 2.12 2.23 1aihA1 VAL 219 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.83 1aihA1 VAL 219 HG23 -0.11 -0.01 -0.05 -0.04 0.95 0.74 1aihA1 MET 220 H 0.09 0.50 0.32 -0.55 8.47 8.83 1aihA1 MET 220 HA 0.05 0.14 0.68 -0.75 4.52 4.64 1aihA1 MET 220 HB2 -0.03 0.06 -0.49 -0.04 2.15 1.64 1aihA1 MET 220 HB3 -0.05 -0.03 -0.23 -0.04 2.03 1.68 1aihA1 MET 220 HG2 -0.09 0.02 -0.07 -0.04 2.63 2.44 1aihA1 MET 220 HG3 -0.05 0.00 0.01 -0.04 2.56 2.49 1aihA1 MET 220 HE3 -0.04 0.01 -0.19 -0.04 2.10 1.84 1aihA1 PRO 221 HA -1.87 -0.02 0.41 -0.51 4.44 2.45 1aihA1 PRO 221 HB2 -0.43 0.02 0.17 -0.04 2.28 2.00 1aihA1 PRO 221 HB3 -0.91 0.01 0.10 -0.04 2.02 1.18 1aihA1 PRO 221 HG2 -0.21 0.02 0.08 -0.04 2.03 1.88 1aihA1 PRO 221 HG3 -0.31 0.04 0.07 -0.04 2.03 1.80 1aihA1 PRO 221 HD2 -0.13 0.10 0.14 -0.04 3.68 3.75 1aihA1 PRO 221 HD3 -0.02 0.17 0.16 -0.04 3.65 3.91 1aihA1 TYR 222 H -0.85 0.10 0.33 -0.55 8.29 7.32 1aihA1 TYR 222 HA -0.08 -0.04 0.28 -0.75 4.56 3.96 1aihA1 TYR 222 HB2 -0.13 0.15 0.20 -0.04 3.06 3.25 1aihA1 TYR 222 HB3 -0.08 0.06 0.15 -0.04 2.98 3.06 1aihA1 TYR 222 HD2 -0.20 0.07 -0.08 -0.04 7.15 6.90 1aihA1 TYR 222 HE2 -0.19 0.03 0.00 -0.04 6.85 6.65 1aihA1 LYS 223 H 0.07 0.43 0.22 -0.55 8.42 8.59 1aihA1 LYS 223 HA 0.03 0.01 0.56 -0.75 4.32 4.16 1aihA1 LYS 223 HB2 -0.02 -0.02 -0.15 -0.04 1.87 1.64 1aihA1 LYS 223 HB3 0.01 0.18 -0.18 -0.04 1.79 1.76 1aihA1 LYS 223 HG2 -0.05 -0.03 -0.47 -0.04 1.46 0.87 1aihA1 LYS 223 HG3 -0.04 0.03 -0.36 -0.04 1.46 1.04 1aihA1 LYS 223 HD2 -0.04 -0.04 -0.22 -0.04 1.69 1.35 1aihA1 LYS 223 HD3 -0.02 -0.01 -0.19 -0.04 1.68 1.42 1aihA1 LYS 223 HE2 -0.03 -0.07 -0.12 -0.04 2.99 2.73 1aihA1 LYS 223 HE3 -0.01 0.09 -0.25 -0.04 2.99 2.77 1aihA1 ILE 224 H -0.07 0.51 0.17 -0.55 8.25 8.30 1aihA1 ILE 224 HA -0.17 0.38 0.90 -0.75 4.18 4.54 1aihA1 ILE 224 HB -0.31 -0.01 0.04 -0.04 1.89 1.57 1aihA1 ILE 224 HG12 -0.06 0.08 -0.11 -0.04 1.49 1.36 1aihA1 ILE 224 HG13 -0.02 -0.07 -0.32 -0.04 1.21 0.76 1aihA1 ILE 224 HG23 -0.64 -0.00 -0.16 -0.04 0.93 0.08 1aihA1 ILE 224 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1aihA1 THR 225 H -0.31 0.40 0.26 -0.55 8.28 8.08 1aihA1 THR 225 HA -0.22 0.33 1.28 -0.75 4.39 5.03 1aihA1 THR 225 HB -0.13 -0.02 0.16 -0.04 4.32 4.29 1aihA1 THR 225 HG23 -0.06 -0.01 -0.19 -0.04 1.22 0.92 1aihA1 PHE 226 H -0.03 0.64 0.34 -0.55 8.34 8.74 1aihA1 PHE 226 HA -0.03 0.14 0.90 -0.75 4.62 4.88 1aihA1 PHE 226 HB2 -0.05 -0.00 0.04 -0.04 3.15 3.11 1aihA1 PHE 226 HB3 -0.04 -0.05 -0.00 -0.04 3.06 2.92 1aihA1 PHE 226 HD2 -0.06 0.06 -0.08 -0.04 7.28 7.16 1aihA1 PHE 226 HE2 -0.09 0.06 -0.19 -0.04 7.38 7.12 1aihA1 PHE 226 HZ -0.09 -0.00 -0.17 -0.04 7.32 7.02 1aihA1 THR 227 H 0.11 0.27 0.17 -0.55 8.28 8.29 1aihA1 THR 227 HA 0.05 0.60 0.71 -0.75 4.39 4.99 1aihA1 THR 227 HB 0.02 0.05 0.06 -0.04 4.32 4.41 1aihA1 THR 227 HG23 -0.00 -0.02 -0.17 -0.04 1.22 0.99 1aihA1 ASN 228 H 0.03 0.25 0.13 -0.55 8.53 8.40 1aihA1 ASN 228 HA 0.03 0.14 0.82 -0.75 4.76 4.99 1aihA1 ASN 228 HB2 0.02 0.04 0.09 -0.04 2.88 3.00 1aihA1 ASN 228 HB3 0.02 -0.04 0.06 -0.04 2.79 2.79 1aihA1 ASN 228 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.93 1aihA1 ASN 228 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 1aihA1 THR 229 H 0.02 0.28 0.14 -0.55 8.28 8.17 1aihA1 THR 229 HA 0.01 0.20 0.63 -0.75 4.39 4.48 1aihA1 THR 229 HB 0.01 -0.08 0.03 -0.04 4.32 4.24 1aihA1 THR 229 HG23 0.01 0.00 0.10 -0.04 1.22 1.29 1aihA1 LYS 230 H 0.01 0.19 0.06 -0.55 8.42 8.12 1aihA1 LYS 230 HA 0.00 0.11 0.35 -0.75 4.32 4.03 1aihA1 SER 231 H 0.01 -0.05 -0.57 -0.55 8.46 7.30 1aihA1 SER 231 HA 0.01 0.01 0.26 -0.75 4.49 4.02 1aihA1 SER 231 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 1aihA1 SER 231 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 1aihA1 LYS 232 H 0.01 0.34 0.44 -0.55 8.42 8.66 1aihA1 LYS 232 HA 0.01 -0.03 0.41 -0.75 4.32 3.95 1aihA1 LYS 233 H 0.02 0.17 -0.28 -0.55 8.42 7.77 1aihA1 LYS 233 HA 0.02 0.12 0.41 -0.75 4.32 4.12 1aihA1 ASN 234 H 0.02 0.22 -0.01 -0.55 8.53 8.21 1aihA1 ASN 234 HA 0.02 0.39 0.95 -0.75 4.76 5.37 1aihA1 ASN 234 HB2 0.01 -0.06 0.19 -0.04 2.88 2.99 1aihA1 ASN 234 HB3 0.00 0.05 0.06 -0.04 2.79 2.86 1aihA1 ASN 234 HD21 0.01 0.12 0.01 -0.04 7.03 7.12 1aihA1 ASN 234 HD22 0.01 -0.11 0.02 -0.04 7.74 7.62 1aihA1 ARG 235 H 0.06 0.63 0.24 -0.55 8.46 8.84 1aihA1 ARG 235 HA 0.02 0.17 0.95 -0.75 4.34 4.73 1aihA1 ARG 235 HB2 0.16 -0.07 0.01 -0.04 1.90 1.95 1aihA1 ARG 235 HB3 0.05 0.11 -0.00 -0.04 1.80 1.91 1aihA1 ARG 235 HG2 0.00 0.18 -0.05 -0.04 1.67 1.76 1aihA1 ARG 235 HG3 0.03 -0.19 -0.37 -0.04 1.67 1.10 1aihA1 ARG 235 HD2 -0.01 0.01 -0.15 -0.04 3.22 3.03 1aihA1 ARG 235 HD3 0.06 -0.10 -0.17 -0.04 3.22 2.97 1aihA1 THR 236 H 0.01 0.24 0.12 -0.55 8.28 8.09 1aihA1 THR 236 HA -0.07 0.34 1.12 -0.75 4.39 5.01 1aihA1 THR 236 HB -0.02 -0.04 0.10 -0.04 4.32 4.33 1aihA1 THR 236 HG23 -0.04 -0.00 -0.25 -0.04 1.22 0.88 1aihA1 VAL 237 H -0.06 0.71 0.29 -0.55 8.24 8.64 1aihA1 VAL 237 HA 0.01 0.23 1.12 -0.75 4.13 4.74 1aihA1 VAL 237 HB 0.13 -0.08 0.10 -0.04 2.12 2.23 1aihA1 VAL 237 HG13 -0.04 0.04 0.01 -0.04 0.97 0.94 1aihA1 VAL 237 HG23 0.06 0.00 -0.11 -0.04 0.95 0.86 1aihA1 PRO 238 HA 0.04 0.10 0.66 -0.51 4.44 4.72 1aihA1 PRO 238 HB2 0.06 -0.03 0.08 -0.04 2.28 2.34 1aihA1 PRO 238 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 1aihA1 PRO 238 HG2 0.04 -0.01 0.10 -0.04 2.03 2.12 1aihA1 PRO 238 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1aihA1 PRO 238 HD2 0.04 0.08 0.28 -0.04 3.68 4.03 1aihA1 PRO 238 HD3 0.02 0.34 0.23 -0.04 3.65 4.20 1aihA1 ILE 239 H 0.08 0.28 -0.08 -0.55 8.25 7.98 1aihA1 ILE 239 HA 0.08 0.24 0.80 -0.75 4.18 4.55 1aihA1 ILE 239 HB 0.10 -0.13 0.07 -0.04 1.89 1.88 1aihA1 ILE 239 HG12 0.13 -0.02 -0.21 -0.04 1.49 1.35 1aihA1 ILE 239 HG13 0.19 0.03 -0.38 -0.04 1.21 1.00 1aihA1 ILE 239 HG23 0.06 0.06 -0.24 -0.04 0.93 0.77 1aihA1 ILE 239 HD13 0.20 -0.03 -0.11 -0.04 0.88 0.91 1aihA1 SER 240 H 0.08 0.11 0.12 -0.55 8.46 8.22 1aihA1 SER 240 HA -0.01 0.23 0.60 -0.75 4.49 4.55 1aihA1 SER 240 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.01 1aihA1 SER 240 HB3 0.03 0.15 0.11 -0.04 3.93 4.18 1aihA1 ASP 241 H -0.16 0.20 0.18 -0.55 8.40 8.08 1aihA1 ASP 241 HA 0.04 0.10 0.41 -0.75 4.63 4.43 1aihA1 ASP 241 HB2 -0.66 0.08 0.14 -0.04 2.71 2.22 1aihA1 ASP 241 HB3 -0.16 -0.05 0.16 -0.04 2.70 2.60 1aihA1 GLU 242 H 0.01 0.05 -0.14 -0.55 8.60 7.97 1aihA1 GLU 242 HA 0.07 0.11 0.24 -0.75 4.29 3.95 1aihA1 GLU 242 HB2 0.03 -0.08 0.07 -0.04 2.09 2.07 1aihA1 GLU 242 HB3 0.04 0.07 -0.11 -0.04 1.99 1.95 1aihA1 GLU 242 HG2 0.03 0.04 0.01 -0.04 2.34 2.37 1aihA1 GLU 242 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1aihA1 LEU 243 H 0.09 0.01 -0.31 -0.55 8.37 7.62 1aihA1 LEU 243 HA 0.07 0.08 0.34 -0.75 4.35 4.08 1aihA1 LEU 243 HB2 0.08 -0.12 0.08 -0.04 1.64 1.64 1aihA1 LEU 243 HB3 0.11 0.07 -0.02 -0.04 1.64 1.77 1aihA1 LEU 243 HG 0.05 -0.02 -0.07 -0.04 1.64 1.57 1aihA1 LEU 243 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 1aihA1 LEU 243 HD23 0.04 0.01 -0.08 -0.04 0.89 0.81 1aihA1 PHE 244 H 0.29 0.47 -0.12 -0.55 8.34 8.42 1aihA1 PHE 244 HA 0.04 0.02 0.32 -0.75 4.62 4.25 1aihA1 PHE 244 HB2 0.16 -0.05 0.10 -0.04 3.15 3.32 1aihA1 PHE 244 HB3 0.24 0.10 0.19 -0.04 3.06 3.55 1aihA1 PHE 244 HD2 0.04 0.06 -0.07 -0.04 7.28 7.26 1aihA1 PHE 244 HE2 -0.09 -0.01 -0.31 -0.04 7.38 6.93 1aihA1 PHE 244 HZ -0.13 0.02 -0.11 -0.04 7.32 7.06 1aihA1 ASP 245 H 0.31 0.61 -0.20 -0.55 8.40 8.56 1aihA1 ASP 245 HA 0.00 0.02 0.28 -0.75 4.63 4.18 1aihA1 ASP 245 HB2 0.13 0.07 0.04 -0.04 2.71 2.91 1aihA1 ASP 245 HB3 0.09 -0.05 0.03 -0.04 2.70 2.73 1aihA1 MET 246 H 0.03 0.47 -0.51 -0.55 8.47 7.91 1aihA1 MET 246 HA 0.00 0.03 0.64 -0.75 4.52 4.43 1aihA1 MET 246 HB2 0.03 0.12 0.10 -0.04 2.15 2.36 1aihA1 MET 246 HB3 0.02 -0.12 0.03 -0.04 2.03 1.92 1aihA1 MET 246 HG2 0.02 -0.06 -0.03 -0.04 2.63 2.53 1aihA1 MET 246 HG3 0.04 0.36 0.05 -0.04 2.56 2.97 1aihA1 MET 246 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1aihA1 LEU 247 H -0.09 0.40 -0.07 -0.55 8.37 8.05 1aihA1 LEU 247 HA 0.02 -0.03 0.38 -0.75 4.35 3.97 1aihA1 LEU 247 HB2 -0.29 0.08 0.05 -0.04 1.64 1.44 1aihA1 LEU 247 HB3 -0.14 0.01 0.04 -0.04 1.64 1.50 1aihA1 LEU 247 HG -0.06 0.16 0.06 -0.04 1.64 1.76 1aihA1 LEU 247 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.74 1aihA1 LEU 247 HD23 0.09 -0.04 -0.09 -0.04 0.89 0.81 1aihA1 PRO 248 HA -0.08 0.02 0.55 -0.51 4.44 4.42 1aihA1 PRO 248 HB2 -0.13 -0.08 0.06 -0.04 2.28 2.09 1aihA1 PRO 248 HB3 -0.06 0.02 0.16 -0.04 2.02 2.09 1aihA1 PRO 248 HG2 -0.32 0.00 0.11 -0.04 2.03 1.78 1aihA1 PRO 248 HG3 -0.34 0.21 0.12 -0.04 2.03 1.98 1aihA1 PRO 248 HD2 -0.09 0.02 0.19 -0.04 3.68 3.77 1aihA1 PRO 248 HD3 0.08 0.13 0.17 -0.04 3.65 3.98 1aihA1 LYS 249 H -0.08 0.07 0.17 -0.55 8.42 8.03 1aihA1 LYS 249 HA -0.13 0.21 0.54 -0.75 4.32 4.18 1aihA1 LYS 249 HB2 -0.06 -0.07 0.07 -0.04 1.87 1.77 1aihA1 LYS 249 HB3 -0.07 -0.03 0.09 -0.04 1.79 1.74 1aihA1 LYS 249 HG2 -0.08 0.05 0.06 -0.04 1.46 1.45 1aihA1 LYS 249 HG3 -0.06 -0.06 0.02 -0.04 1.46 1.33 1aihA1 LYS 249 HD2 -0.11 -0.07 -0.03 -0.04 1.69 1.44 1aihA1 LYS 249 HD3 -0.19 0.14 -0.20 -0.04 1.68 1.39 1aihA1 LYS 249 HE2 -0.10 0.17 -0.02 -0.04 2.99 2.99 1aihA1 LYS 249 HE3 -0.05 -0.10 -0.01 -0.04 2.99 2.79 1aihA1 LYS 250 H -0.09 -0.03 -0.18 -0.55 8.42 7.57 1aihA1 LYS 250 HA -0.06 -0.00 0.35 -0.75 4.32 3.84 1aihA1 LYS 250 HB2 -0.07 0.06 0.04 -0.04 1.87 1.86 1aihA1 LYS 250 HB3 -0.06 -0.06 0.07 -0.04 1.79 1.71 1aihA1 LYS 250 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.33 1aihA1 LYS 250 HG3 -0.10 -0.11 -0.03 -0.04 1.46 1.18 1aihA1 LYS 250 HD2 -0.14 0.10 -0.07 -0.04 1.69 1.54 1aihA1 LYS 250 HD3 -0.13 0.05 -0.43 -0.04 1.68 1.13 1aihA1 LYS 250 HE2 -0.06 -0.08 -0.06 -0.04 2.99 2.74 1aihA1 LYS 250 HE3 -0.06 -0.09 -0.04 -0.04 2.99 2.76 1aihA1 ARG 251 H -0.06 0.01 0.12 -0.55 8.46 7.98 1aihA1 ARG 251 HA -0.08 0.18 0.67 -0.75 4.34 4.36 1aihA1 ARG 251 HB2 -0.05 -0.03 0.11 -0.04 1.90 1.89 1aihA1 ARG 251 HB3 -0.05 -0.06 0.10 -0.04 1.80 1.75 1aihA1 ARG 251 HG2 -0.05 0.04 0.01 -0.04 1.67 1.63 1aihA1 ARG 251 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 1aihA1 ARG 251 HD2 -0.05 -0.14 0.08 -0.04 3.22 3.06 1aihA1 ARG 251 HD3 -0.06 0.17 -0.06 -0.04 3.22 3.23 1aihA1 GLY 252 H -0.07 0.06 0.18 -0.55 8.43 8.05 1aihA1 GLY 252 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 1aihA1 GLY 252 HA3 -0.06 0.09 0.51 -0.51 4.01 4.04 1aihA1 ARG 253 H -0.07 0.09 0.17 -0.55 8.46 8.11 1aihA1 ARG 253 HA -0.12 0.27 0.75 -0.75 4.34 4.48 1aihA1 ARG 253 HB2 -0.05 -0.12 0.18 -0.04 1.90 1.87 1aihA1 ARG 253 HB3 -0.06 0.16 -0.01 -0.04 1.80 1.85 1aihA1 ARG 253 HG2 -0.05 0.31 -0.10 -0.04 1.67 1.80 1aihA1 ARG 253 HG3 -0.04 -0.14 0.01 -0.04 1.67 1.46 1aihA1 ARG 253 HD2 -0.00 -0.04 0.05 -0.04 3.22 3.19 1aihA1 ARG 253 HD3 -0.01 -0.11 0.04 -0.04 3.22 3.10 1aihA1 LEU 254 H -0.33 0.58 0.26 -0.55 8.37 8.34 1aihA1 LEU 254 HA -0.37 0.05 0.18 -0.75 4.35 3.46 1aihA1 LEU 254 HB2 -1.56 0.00 -0.00 -0.04 1.64 0.04 1aihA1 LEU 254 HB3 -1.03 -0.04 0.02 -0.04 1.64 0.56 1aihA1 LEU 254 HG -0.33 -0.01 -0.19 -0.04 1.64 1.06 1aihA1 LEU 254 HD13 -0.28 -0.02 -0.14 -0.04 0.93 0.45 1aihA1 LEU 254 HD23 -0.26 0.02 -0.09 -0.04 0.89 0.52 1aihA1 PHE 255 H -0.28 0.23 -0.15 -0.55 8.34 7.58 1aihA1 PHE 255 HA -0.04 0.17 0.93 -0.75 4.62 4.93 1aihA1 PHE 255 HB2 -0.07 0.14 -0.10 -0.04 3.15 3.08 1aihA1 PHE 255 HB3 -0.05 -0.17 0.09 -0.04 3.06 2.89 1aihA1 PHE 255 HD2 -0.09 0.09 -0.03 -0.04 7.28 7.21 1aihA1 PHE 255 HE2 -0.09 0.07 -0.03 -0.04 7.38 7.29 1aihA1 PHE 255 HZ -0.08 0.00 -0.11 -0.04 7.32 7.09 1aihA1 ASN 256 H 0.15 0.05 0.11 -0.55 8.53 8.29 1aihA1 ASN 256 HA 0.06 0.14 0.61 -0.75 4.76 4.81 1aihA1 ASN 256 HB2 0.07 -0.02 0.02 -0.04 2.88 2.91 1aihA1 ASN 256 HB3 0.06 -0.06 0.13 -0.04 2.79 2.88 1aihA1 ASN 256 HD21 0.03 0.04 0.00 -0.04 7.03 7.07 1aihA1 ASN 256 HD22 0.05 -0.04 0.03 -0.04 7.74 7.74 1aihA1 ASP 257 H 0.07 0.09 0.14 -0.55 8.40 8.16 1aihA1 ASP 257 HA 0.11 0.07 0.37 -0.75 4.63 4.43 1aihA1 ASP 257 HB2 0.10 0.02 0.13 -0.04 2.71 2.91 1aihA1 ASP 257 HB3 0.15 -0.13 0.09 -0.04 2.70 2.77 1aihA1 ALA 258 H 0.28 0.05 0.21 -0.55 8.40 8.39 1aihA1 ALA 258 HA 0.17 0.18 0.74 -0.75 4.34 4.68 1aihA1 ALA 258 HB3 0.12 0.05 -0.02 -0.04 1.41 1.52 1aihA1 TYR 259 H 0.55 0.10 0.12 -0.55 8.29 8.51 1aihA1 TYR 259 HA 0.02 0.10 0.33 -0.75 4.56 4.26 1aihA1 TYR 259 HB2 0.31 0.03 0.13 -0.04 3.06 3.49 1aihA1 TYR 259 HB3 0.07 0.01 0.10 -0.04 2.98 3.11 1aihA1 TYR 259 HD2 -1.14 0.02 -0.08 -0.04 7.15 5.90 1aihA1 TYR 259 HE2 -0.37 0.04 -0.08 -0.04 6.85 6.40 1aihA1 GLU 260 H 0.19 0.13 -0.14 -0.55 8.60 8.24 1aihA1 GLU 260 HA -0.02 0.07 0.38 -0.75 4.29 3.97 1aihA1 GLU 260 HB2 0.09 0.01 0.07 -0.04 2.09 2.22 1aihA1 GLU 260 HB3 0.08 0.00 -0.00 -0.04 1.99 2.03 1aihA1 GLU 260 HG2 0.04 0.05 -0.05 -0.04 2.34 2.33 1aihA1 GLU 260 HG3 0.01 0.02 -0.19 -0.04 2.34 2.14 1aihA1 SER 261 H 0.09 0.15 -0.38 -0.55 8.46 7.77 1aihA1 SER 261 HA 0.02 0.08 0.46 -0.75 4.49 4.30 1aihA1 SER 261 HB2 0.11 0.15 0.15 -0.04 3.95 4.32 1aihA1 SER 261 HB3 0.07 -0.01 0.11 -0.04 3.93 4.05 1aihA1 PHE 262 H 0.08 0.36 -0.20 -0.55 8.34 8.03 1aihA1 PHE 262 HA -0.08 0.03 0.40 -0.75 4.62 4.22 1aihA1 PHE 262 HB2 -0.24 -0.01 0.09 -0.04 3.15 2.96 1aihA1 PHE 262 HB3 -0.80 0.12 0.22 -0.04 3.06 2.56 1aihA1 PHE 262 HD2 -0.63 -0.03 -0.01 -0.04 7.28 6.58 1aihA1 PHE 262 HE2 -0.15 0.13 -0.04 -0.04 7.38 7.28 1aihA1 PHE 262 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.20 1aihA1 GLU 263 H -0.38 0.41 -0.02 -0.55 8.60 8.07 1aihA1 GLU 263 HA -0.48 -0.01 0.29 -0.75 4.29 3.32 1aihA1 GLU 263 HB2 -0.18 0.14 0.05 -0.04 2.09 2.06 1aihA1 GLU 263 HB3 -0.21 -0.02 0.05 -0.04 1.99 1.77 1aihA1 GLU 263 HG2 -0.52 -0.07 0.03 -0.04 2.34 1.74 1aihA1 GLU 263 HG3 -0.54 0.19 0.11 -0.04 2.34 2.06 1aihA1 ASN 264 H -0.12 0.25 -0.57 -0.55 8.53 7.54 1aihA1 ASN 264 HA -0.08 0.02 0.43 -0.75 4.76 4.39 1aihA1 ASN 264 HB2 -0.04 0.06 0.15 -0.04 2.88 3.01 1aihA1 ASN 264 HB3 -0.02 0.11 0.06 -0.04 2.79 2.90 1aihA1 ASN 264 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1aihA1 ASN 264 HD22 -0.02 0.04 -0.11 -0.04 7.74 7.62 1aihA1 ALA 265 H -0.05 0.46 -0.01 -0.55 8.40 8.26 1aihA1 ALA 265 HA -0.01 0.07 0.45 -0.75 4.34 4.10 1aihA1 ALA 265 HB3 0.07 0.00 0.04 -0.04 1.41 1.49 1aihA1 VAL 266 H -0.26 0.60 -0.00 -0.55 8.24 8.03 1aihA1 VAL 266 HA -0.13 -0.00 0.27 -0.75 4.13 3.51 1aihA1 VAL 266 HB -0.68 -0.03 0.01 -0.04 2.12 1.38 1aihA1 VAL 266 HG13 -0.35 0.04 0.01 -0.04 0.97 0.62 1aihA1 VAL 266 HG23 -0.23 0.00 -0.07 -0.04 0.95 0.61 1aihA1 LEU 267 H -0.14 0.42 -0.35 -0.55 8.37 7.75 1aihA1 LEU 267 HA -0.08 0.02 0.37 -0.75 4.35 3.91 1aihA1 LEU 267 HB2 -0.07 0.14 0.15 -0.04 1.64 1.81 1aihA1 LEU 267 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.51 1aihA1 LEU 267 HG -0.11 0.26 0.09 -0.04 1.64 1.83 1aihA1 LEU 267 HD13 -0.05 -0.03 -0.00 -0.04 0.93 0.81 1aihA1 LEU 267 HD23 -0.09 -0.03 -0.01 -0.04 0.89 0.71 1aihA1 ARG 268 H -0.05 0.43 -0.11 -0.55 8.46 8.18 1aihA1 ARG 268 HA -0.02 0.01 0.46 -0.75 4.34 4.03 1aihA1 ARG 268 HB2 -0.01 0.12 0.20 -0.04 1.90 2.17 1aihA1 ARG 268 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.79 1aihA1 ARG 268 HG2 -0.01 -0.06 0.07 -0.04 1.67 1.62 1aihA1 ARG 268 HG3 -0.02 0.14 0.14 -0.04 1.67 1.88 1aihA1 ARG 268 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1aihA1 ARG 268 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 1aihA1 ALA 269 H -0.03 0.39 -0.41 -0.55 8.40 7.81 1aihA1 ALA 269 HA 0.00 0.09 0.44 -0.75 4.34 4.12 1aihA1 ALA 269 HB3 0.00 -0.01 -0.06 -0.04 1.41 1.30 1aihA1 GLU 270 H -0.03 0.43 -0.65 -0.55 8.60 7.80 1aihA1 GLU 270 HA -0.02 0.05 0.26 -0.75 4.29 3.83 1aihA1 GLU 270 HB2 -0.00 0.14 0.01 -0.04 2.09 2.19 1aihA1 GLU 270 HB3 -0.01 -0.10 0.18 -0.04 1.99 2.02 1aihA1 GLU 270 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.30 1aihA1 GLU 270 HG3 -0.00 0.11 -0.21 -0.04 2.34 2.19 1aihA1 ILE 271 H -0.05 0.45 -0.12 -0.55 8.25 7.98 1aihA1 ILE 271 HA -0.03 0.13 0.89 -0.75 4.18 4.41 1aihA1 ILE 271 HB -0.08 0.01 0.03 -0.04 1.89 1.81 1aihA1 ILE 271 HG12 -0.01 0.02 -0.16 -0.04 1.49 1.30 1aihA1 ILE 271 HG13 -0.02 0.12 -0.37 -0.04 1.21 0.89 1aihA1 ILE 271 HG23 -0.05 -0.03 -0.26 -0.04 0.93 0.55 1aihA1 ILE 271 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.71 1aihA1 GLU 272 H -0.03 0.20 0.13 -0.55 8.60 8.35 1aihA1 GLU 272 HA -0.04 0.09 0.63 -0.75 4.29 4.22 1aihA1 GLU 272 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.05 1aihA1 GLU 272 HB3 -0.02 -0.00 -0.02 -0.04 1.99 1.90 1aihA1 GLU 272 HG2 -0.02 0.07 -0.02 -0.04 2.34 2.33 1aihA1 GLU 272 HG3 -0.01 -0.00 -0.00 -0.04 2.34 2.28 1aihA1 LEU 273 H -0.03 0.25 0.13 -0.55 8.37 8.17 1aihA1 LEU 273 HA 0.00 0.20 0.77 -0.75 4.35 4.56 1aihA1 LEU 273 HB2 -0.04 -0.07 -0.07 -0.04 1.64 1.42 1aihA1 LEU 273 HB3 0.01 0.01 -0.07 -0.04 1.64 1.56 1aihA1 LEU 273 HG -0.05 0.02 -0.62 -0.04 1.64 0.95 1aihA1 LEU 273 HD13 -0.06 -0.03 -0.22 -0.04 0.93 0.58 1aihA1 LEU 273 HD23 0.01 0.07 -0.13 -0.04 0.89 0.79 1aihA1 PRO 274 HA 0.01 0.04 0.44 -0.51 4.44 4.42 1aihA1 PRO 274 HB2 0.06 0.06 0.00 -0.04 2.28 2.35 1aihA1 PRO 274 HB3 0.03 0.07 0.13 -0.04 2.02 2.21 1aihA1 PRO 274 HG2 0.05 0.16 0.10 -0.04 2.03 2.30 1aihA1 PRO 274 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1aihA1 PRO 274 HD2 0.06 0.06 0.17 -0.04 3.68 3.93 1aihA1 PRO 274 HD3 0.02 0.17 0.15 -0.04 3.65 3.95 1aihA1 LYS 275 H 0.02 0.12 0.17 -0.55 8.42 8.17 1aihA1 LYS 275 HA 0.01 -0.00 0.41 -0.75 4.32 3.98 1aihA1 GLY 276 H 0.02 0.10 0.20 -0.55 8.43 8.21 1aihA1 GLY 276 HA2 0.04 -0.05 0.37 -0.51 4.01 3.86 1aihA1 GLY 276 HA3 0.06 0.11 0.27 -0.51 4.01 3.94 1aihA1 GLN 277 H 0.06 0.47 -0.30 -0.55 8.47 8.15 1aihA1 GLN 277 HA 0.31 0.20 0.96 -0.75 4.36 5.07 1aihA1 GLN 277 HB2 0.09 0.20 -0.02 -0.04 2.15 2.38 1aihA1 GLN 277 HB3 0.16 -0.08 0.05 -0.04 2.02 2.11 1aihA1 GLN 277 HG2 0.23 -0.05 0.02 -0.04 2.40 2.56 1aihA1 GLN 277 HG3 0.12 0.15 -0.15 -0.04 2.39 2.47 1aihA1 GLN 277 HE21 0.07 0.56 0.17 -0.04 6.97 7.73 1aihA1 GLN 277 HE22 0.07 0.01 0.01 -0.04 7.69 7.74 1aihA1 LEU 278 H 0.01 0.11 -0.07 -0.55 8.37 7.88 1aihA1 LEU 278 HA -0.06 0.10 0.26 -0.75 4.35 3.90 1aihA1 LEU 278 HB2 -0.14 0.06 0.07 -0.04 1.64 1.59 1aihA1 LEU 278 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.54 1aihA1 LEU 278 HG -0.41 -0.02 -0.16 -0.04 1.64 1.01 1aihA1 LEU 278 HD13 -0.72 0.01 -0.03 -0.04 0.93 0.15 1aihA1 LEU 278 HD23 -0.47 0.00 -0.03 -0.04 0.89 0.36 1aihA1 THR 279 H -0.05 0.12 -0.46 -0.55 8.28 7.34 1aihA1 THR 279 HA 0.01 0.04 0.34 -0.75 4.39 4.03 1aihA1 THR 279 HB -0.78 0.10 -0.05 -0.04 4.32 3.56 1aihA1 THR 279 HG23 -0.22 -0.02 0.04 -0.04 1.22 0.97 1aihA1 HIS 280 H -0.09 0.31 -0.13 -0.55 8.41 7.95 1aihA1 HIS 280 HA -0.07 0.14 0.87 -0.75 4.63 4.82 1aihA1 HIS 280 HB2 -0.43 0.10 0.01 -0.04 3.26 2.90 1aihA1 HIS 280 HB3 -0.35 0.02 0.10 -0.04 3.20 2.92 1aihA1 HIS 280 HD2 0.05 0.04 0.17 -0.04 6.97 7.19 1aihA1 HIS 280 HE1 0.04 -0.01 -0.00 -0.04 7.75 7.73 1aihA1 VAL 281 H 0.06 0.39 -0.12 -0.55 8.24 8.03 1aihA1 VAL 281 HA 0.15 0.19 0.24 -0.75 4.13 3.95 1aihA1 VAL 281 HB 0.10 0.07 -0.03 -0.04 2.12 2.21 1aihA1 VAL 281 HG13 0.16 0.07 -0.07 -0.04 0.97 1.09 1aihA1 VAL 281 HG23 0.12 0.00 -0.25 -0.04 0.95 0.78 1aihA1 LEU 282 H 0.15 0.16 -0.28 -0.55 8.37 7.85 1aihA1 LEU 282 HA 0.15 0.03 0.40 -0.75 4.35 4.17 1aihA1 LEU 282 HB2 0.13 0.04 -0.00 -0.04 1.64 1.78 1aihA1 LEU 282 HB3 0.10 0.03 -0.10 -0.04 1.64 1.62 1aihA1 LEU 282 HG 0.28 -0.00 -0.02 -0.04 1.64 1.85 1aihA1 LEU 282 HD13 0.05 0.02 -0.01 -0.04 0.93 0.95 1aihA1 LEU 282 HD23 0.20 -0.00 -0.08 -0.04 0.89 0.97 1aihA1 ARG 283 H 0.06 0.14 -0.15 -0.55 8.46 7.96 1aihA1 ARG 283 HA 0.06 0.06 0.33 -0.75 4.34 4.05 1aihA1 ARG 283 HB2 0.00 0.18 -0.05 -0.04 1.90 1.99 1aihA1 ARG 283 HB3 0.03 -0.02 0.18 -0.04 1.80 1.94 1aihA1 ARG 283 HG2 0.19 -0.04 -0.22 -0.04 1.67 1.56 1aihA1 ARG 283 HG3 0.05 0.03 -0.00 -0.04 1.67 1.71 1aihA1 ARG 283 HD2 0.09 -0.13 0.01 -0.04 3.22 3.15 1aihA1 ARG 283 HD3 0.17 -0.05 -0.03 -0.04 3.22 3.27 1aihA1 HIS 284 H 0.06 0.53 -0.17 -0.55 8.41 8.29 1aihA1 HIS 284 HA 0.25 -0.02 0.29 -0.75 4.63 4.40 1aihA1 HIS 284 HB2 0.24 0.17 0.15 -0.04 3.26 3.78 1aihA1 HIS 284 HB3 0.31 0.04 -0.13 -0.04 3.20 3.38 1aihA1 HIS 284 HD2 0.19 0.05 -0.13 -0.04 6.97 7.04 1aihA1 HIS 284 HE1 0.12 -0.02 -0.03 -0.04 7.75 7.78 1aihA1 THR 285 H 0.26 0.59 -0.09 -0.55 8.28 8.49 1aihA1 THR 285 HA 0.28 -0.06 0.39 -0.75 4.39 4.25 1aihA1 THR 285 HB 0.14 0.17 0.23 -0.04 4.32 4.82 1aihA1 THR 285 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 1aihA1 PHE 286 H 0.21 0.62 -0.06 -0.55 8.34 8.56 1aihA1 PHE 286 HA -0.01 0.01 0.37 -0.75 4.62 4.24 1aihA1 PHE 286 HB2 -0.03 0.05 0.13 -0.04 3.15 3.26 1aihA1 PHE 286 HB3 -0.07 0.08 0.18 -0.04 3.06 3.22 1aihA1 PHE 286 HD2 -0.10 0.22 -0.15 -0.04 7.28 7.21 1aihA1 PHE 286 HE2 -0.22 0.02 -0.16 -0.04 7.38 6.97 1aihA1 PHE 286 HZ -0.22 -0.04 -0.10 -0.04 7.32 6.92 1aihA1 ALA 287 H 0.05 0.60 -0.04 -0.55 8.40 8.46 1aihA1 ALA 287 HA -0.30 -0.04 0.38 -0.75 4.34 3.63 1aihA1 ALA 287 HB3 -0.75 0.01 0.07 -0.04 1.41 0.70 1aihA1 SER 288 H -0.20 0.81 -0.05 -0.55 8.46 8.46 1aihA1 SER 288 HA -0.89 -0.02 0.38 -0.75 4.49 3.21 1aihA1 SER 288 HB2 -0.52 0.09 0.18 -0.04 3.95 3.66 1aihA1 SER 288 HB3 -1.87 -0.09 0.02 -0.04 3.93 1.94 1aihA1 HIS 289 H -0.09 0.67 -0.02 -0.55 8.41 8.43 1aihA1 HIS 289 HA -0.26 -0.02 0.43 -0.75 4.63 4.03 1aihA1 HIS 289 HB2 -0.19 0.19 0.12 -0.04 3.26 3.34 1aihA1 HIS 289 HB3 -0.13 -0.07 -0.00 -0.04 3.20 2.96 1aihA1 HIS 289 HD2 -0.12 0.29 0.18 -0.04 6.97 7.27 1aihA1 HIS 289 HE1 0.09 -0.27 0.09 -0.04 7.75 7.62 1aihA1 PHE 290 H -0.20 0.67 -0.10 -0.55 8.34 8.16 1aihA1 PHE 290 HA -0.26 -0.00 0.40 -0.75 4.62 4.00 1aihA1 PHE 290 HB2 -0.91 0.14 0.07 -0.04 3.15 2.41 1aihA1 PHE 290 HB3 -0.37 0.10 0.17 -0.04 3.06 2.92 1aihA1 PHE 290 HD2 -0.18 0.06 -0.14 -0.04 7.28 6.98 1aihA1 PHE 290 HE2 0.02 0.03 -0.19 -0.04 7.38 7.20 1aihA1 PHE 290 HZ 0.02 -0.06 -0.04 -0.04 7.32 7.20 1aihA1 MET 291 H -0.03 0.64 -0.11 -0.55 8.47 8.42 1aihA1 MET 291 HA -0.08 0.03 0.36 -0.75 4.52 4.07 1aihA1 MET 291 HB2 -0.00 0.17 0.14 -0.04 2.15 2.42 1aihA1 MET 291 HB3 0.07 -0.08 -0.07 -0.04 2.03 1.91 1aihA1 MET 291 HG2 0.14 0.12 0.03 -0.04 2.63 2.88 1aihA1 MET 291 HG3 0.18 -0.01 -0.12 -0.04 2.56 2.58 1aihA1 MET 291 HE3 0.09 -0.02 -0.02 -0.04 2.10 2.10 1aihA1 MET 292 H -0.21 0.60 -0.01 -0.55 8.47 8.30 1aihA1 MET 292 HA -0.03 0.29 0.42 -0.75 4.52 4.44 1aihA1 MET 292 HB2 -0.24 -0.01 0.21 -0.04 2.15 2.06 1aihA1 MET 292 HB3 -0.10 -0.09 0.08 -0.04 2.03 1.87 1aihA1 MET 292 HG2 0.03 0.08 0.14 -0.04 2.63 2.83 1aihA1 MET 292 HG3 -0.57 0.25 0.07 -0.04 2.56 2.28 1aihA1 MET 292 HE3 -0.91 -0.02 -0.17 -0.04 2.10 0.96 1aihA1 ASN 293 H -0.15 0.64 -0.37 -0.55 8.53 8.10 1aihA1 ASN 293 HA -0.06 -0.01 0.44 -0.75 4.76 4.37 1aihA1 ASN 293 HB2 -0.18 0.20 0.20 -0.04 2.88 3.06 1aihA1 ASN 293 HB3 -0.13 -0.10 0.14 -0.04 2.79 2.65 1aihA1 ASN 293 HD21 0.03 -0.12 -0.02 -0.04 7.03 6.87 1aihA1 ASN 293 HD22 -0.04 0.05 -0.11 -0.04 7.74 7.59 1aihA1 GLY 294 H -0.13 0.65 -0.58 -0.55 8.43 7.82 1aihA1 GLY 294 HA2 -0.07 0.02 0.34 -0.51 4.01 3.79 1aihA1 GLY 294 HA3 -0.06 0.04 0.68 -0.51 4.01 4.16 1aihA1 GLY 295 H -0.41 0.53 0.02 -0.55 8.43 8.02 1aihA1 GLY 295 HA2 -0.51 0.00 0.41 -0.51 4.01 3.40 1aihA1 GLY 295 HA3 -1.50 0.02 0.12 -0.51 4.01 2.14 1aihA1 ASN 296 H -0.04 0.13 0.16 -0.55 8.53 8.23 1aihA1 ASN 296 HA 0.04 0.15 0.54 -0.75 4.76 4.73 1aihA1 ASN 296 HB2 0.04 0.16 0.16 -0.04 2.88 3.19 1aihA1 ASN 296 HB3 0.11 -0.07 0.21 -0.04 2.79 3.00 1aihA1 ASN 296 HD21 0.03 0.01 0.03 -0.04 7.03 7.05 1aihA1 ASN 296 HD22 0.03 0.12 0.05 -0.04 7.74 7.89 1aihA1 ILE 297 H 0.09 0.26 0.19 -0.55 8.25 8.23 1aihA1 ILE 297 HA 0.20 0.11 0.19 -0.75 4.18 3.92 1aihA1 ILE 297 HB 0.10 0.13 0.10 -0.04 1.89 2.17 1aihA1 ILE 297 HG12 0.13 -0.08 -0.05 -0.04 1.49 1.45 1aihA1 ILE 297 HG13 0.16 0.07 -0.04 -0.04 1.21 1.36 1aihA1 ILE 297 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.87 1aihA1 ILE 297 HD13 0.10 -0.00 -0.20 -0.04 0.88 0.74 1aihA1 LEU 298 H 0.09 0.08 -0.37 -0.55 8.37 7.62 1aihA1 LEU 298 HA 0.07 0.07 0.46 -0.75 4.35 4.20 1aihA1 LEU 298 HB2 0.06 0.01 0.03 -0.04 1.64 1.70 1aihA1 LEU 298 HB3 0.05 0.06 0.02 -0.04 1.64 1.72 1aihA1 LEU 298 HG 0.05 -0.06 0.00 -0.04 1.64 1.60 1aihA1 LEU 298 HD13 0.03 0.02 -0.00 -0.04 0.93 0.94 1aihA1 LEU 298 HD23 0.05 0.01 -0.03 -0.04 0.89 0.87 1aihA1 VAL 299 H 0.13 0.26 -0.16 -0.55 8.24 7.92 1aihA1 VAL 299 HA 0.06 0.07 0.43 -0.75 4.13 3.94 1aihA1 VAL 299 HB 0.32 0.14 0.17 -0.04 2.12 2.72 1aihA1 VAL 299 HG13 0.15 0.01 -0.04 -0.04 0.97 1.05 1aihA1 VAL 299 HG23 0.11 -0.02 0.07 -0.04 0.95 1.07 1aihA1 LEU 300 H 0.15 0.36 -0.22 -0.55 8.37 8.11 1aihA1 LEU 300 HA -0.36 0.06 0.26 -0.75 4.35 3.56 1aihA1 LEU 300 HB2 0.01 0.02 -0.07 -0.04 1.64 1.56 1aihA1 LEU 300 HB3 0.08 0.08 0.04 -0.04 1.64 1.80 1aihA1 LEU 300 HG -0.10 -0.03 -0.21 -0.04 1.64 1.25 1aihA1 LEU 300 HD13 -0.43 -0.00 -0.03 -0.04 0.93 0.43 1aihA1 LEU 300 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1aihA1 LYS 301 H 0.04 0.44 -0.22 -0.55 8.42 8.12 1aihA1 LYS 301 HA 0.00 -0.02 0.34 -0.75 4.32 3.89 1aihA1 LYS 301 HB2 0.12 -0.08 0.09 -0.04 1.87 1.97 1aihA1 LYS 301 HB3 0.06 0.15 0.11 -0.04 1.79 2.06 1aihA1 LYS 301 HG2 0.05 0.09 -0.41 -0.04 1.46 1.15 1aihA1 LYS 301 HG3 0.15 -0.07 -0.07 -0.04 1.46 1.43 1aihA1 LYS 301 HD2 0.09 -0.20 -0.34 -0.04 1.69 1.21 1aihA1 LYS 301 HD3 0.06 0.02 -0.10 -0.04 1.68 1.61 1aihA1 LYS 301 HE2 0.05 0.06 -0.17 -0.04 2.99 2.89 1aihA1 LYS 301 HE3 0.09 0.17 -0.53 -0.04 2.99 2.67 1aihA1 GLU 302 H -0.02 0.34 -0.34 -0.55 8.60 8.04 1aihA1 GLU 302 HA -0.02 0.03 0.43 -0.75 4.29 3.96 1aihA1 GLU 302 HB2 -0.01 0.15 0.18 -0.04 2.09 2.36 1aihA1 GLU 302 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.97 1aihA1 GLU 302 HG2 0.02 0.18 0.13 -0.04 2.34 2.63 1aihA1 GLU 302 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 1aihA1 ILE 303 H -0.10 0.44 0.00 -0.55 8.25 8.04 1aihA1 ILE 303 HA -0.07 0.01 0.33 -0.75 4.18 3.69 1aihA1 ILE 303 HB -0.19 -0.00 0.12 -0.04 1.89 1.77 1aihA1 ILE 303 HG12 -0.05 0.00 0.06 -0.04 1.49 1.47 1aihA1 ILE 303 HG13 -0.08 0.12 0.06 -0.04 1.21 1.27 1aihA1 ILE 303 HG23 -0.23 -0.01 -0.08 -0.04 0.93 0.56 1aihA1 ILE 303 HD13 -0.17 -0.02 -0.07 -0.04 0.88 0.58 1aihA1 LEU 304 H -0.24 0.48 -0.19 -0.55 8.37 7.87 1aihA1 LEU 304 HA -0.23 0.11 0.41 -0.75 4.35 3.88 1aihA1 LEU 304 HB2 -0.80 -0.01 -0.07 -0.04 1.64 0.72 1aihA1 LEU 304 HB3 -0.33 -0.07 -0.01 -0.04 1.64 1.19 1aihA1 LEU 304 HG -0.20 0.08 -0.00 -0.04 1.64 1.47 1aihA1 LEU 304 HD13 -0.11 -0.04 -0.07 -0.04 0.93 0.66 1aihA1 LEU 304 HD23 -0.12 0.02 -0.04 -0.04 0.89 0.71 1aihA1 GLY 305 H -0.17 0.25 -0.56 -0.55 8.43 7.41 1aihA1 GLY 305 HA2 -0.04 0.06 0.29 -0.51 4.01 3.81 1aihA1 GLY 305 HA3 -0.04 -0.03 0.34 -0.51 4.01 3.77 1aihA1 HIS 306 H -0.06 0.55 0.11 -0.55 8.41 8.47 1aihA1 HIS 306 HA 0.03 0.10 0.73 -0.75 4.63 4.73 1aihA1 HIS 306 HB2 0.04 0.01 0.09 -0.04 3.26 3.35 1aihA1 HIS 306 HB3 0.04 -0.09 0.08 -0.04 3.20 3.19 1aihA1 HIS 306 HD2 0.05 0.09 -0.20 -0.04 6.97 6.87 1aihA1 HIS 306 HE1 0.18 0.02 -0.19 -0.04 7.75 7.72 1aihA1 SER 307 H 0.10 0.13 0.16 -0.55 8.46 8.30 1aihA1 SER 307 HA 0.06 0.17 0.47 -0.75 4.49 4.43 1aihA1 SER 307 HB2 0.03 0.01 0.10 -0.04 3.95 4.06 1aihA1 SER 307 HB3 0.04 0.08 0.11 -0.04 3.93 4.13 1aihA1 THR 308 H 0.07 0.07 -0.10 -0.55 8.28 7.77 1aihA1 THR 308 HA 0.04 0.29 0.86 -0.75 4.39 4.84 1aihA1 THR 308 HB 0.02 -0.08 0.12 -0.04 4.32 4.34 1aihA1 THR 308 HG23 0.02 0.04 -0.15 -0.04 1.22 1.09 1aihA1 ILE 309 H 0.04 0.22 0.14 -0.55 8.25 8.11 1aihA1 ILE 309 HA 0.10 0.17 0.50 -0.75 4.18 4.19 1aihA1 ILE 309 HB 0.05 0.08 0.08 -0.04 1.89 2.07 1aihA1 ILE 309 HG12 0.05 0.04 -0.03 -0.04 1.49 1.51 1aihA1 ILE 309 HG13 0.06 -0.05 -0.04 -0.04 1.21 1.15 1aihA1 ILE 309 HG23 0.03 0.01 -0.02 -0.04 0.93 0.92 1aihA1 ILE 309 HD13 0.09 0.00 -0.02 -0.04 0.88 0.92 1aihA1 GLU 310 H 0.02 0.09 -0.13 -0.55 8.60 8.03 1aihA1 GLU 310 HA 0.01 0.09 0.34 -0.75 4.29 3.98 1aihA1 GLU 310 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1aihA1 GLU 310 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 1aihA1 GLU 310 HG2 -0.03 0.03 -0.15 -0.04 2.34 2.16 1aihA1 GLU 310 HG3 -0.01 0.02 0.03 -0.04 2.34 2.33 1aihA1 MET 311 H -0.04 0.15 -0.49 -0.55 8.47 7.54 1aihA1 MET 311 HA -0.14 0.09 0.38 -0.75 4.52 4.09 1aihA1 MET 311 HB2 -0.37 0.14 0.09 -0.04 2.15 1.97 1aihA1 MET 311 HB3 -0.83 0.07 0.01 -0.04 2.03 1.23 1aihA1 MET 311 HG2 -0.13 0.05 0.01 -0.04 2.63 2.53 1aihA1 MET 311 HG3 -0.08 -0.12 0.00 -0.04 2.56 2.33 1aihA1 MET 311 HE3 0.01 -0.06 0.07 -0.04 2.10 2.08 1aihA1 THR 312 H 0.08 0.23 -0.23 -0.55 8.28 7.81 1aihA1 THR 312 HA 0.42 0.13 0.43 -0.75 4.39 4.62 1aihA1 THR 312 HB 0.18 0.00 -0.04 -0.04 4.32 4.43 1aihA1 THR 312 HG23 0.24 0.02 -0.06 -0.04 1.22 1.37 1aihA1 MET 313 H 0.06 0.37 -0.26 -0.55 8.47 8.08 1aihA1 MET 313 HA 0.07 -0.03 0.35 -0.75 4.52 4.15 1aihA1 MET 313 HB2 0.00 0.31 0.15 -0.04 2.15 2.57 1aihA1 MET 313 HB3 0.01 -0.03 0.04 -0.04 2.03 2.01 1aihA1 MET 313 HG2 0.04 0.11 -0.09 -0.04 2.63 2.65 1aihA1 MET 313 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.49 1aihA1 MET 313 HE3 0.02 0.01 -0.00 -0.04 2.10 2.08 1aihA1 ARG 314 H -0.04 0.32 -0.60 -0.55 8.46 7.59 1aihA1 ARG 314 HA -0.12 0.02 0.37 -0.75 4.34 3.87 1aihA1 ARG 314 HB2 -0.38 0.15 0.06 -0.04 1.90 1.69 1aihA1 ARG 314 HB3 -0.46 -0.02 0.07 -0.04 1.80 1.35 1aihA1 ARG 314 HG2 -0.15 -0.03 0.04 -0.04 1.67 1.50 1aihA1 ARG 314 HG3 -0.11 -0.04 0.02 -0.04 1.67 1.50 1aihA1 ARG 314 HD2 -0.09 -0.07 0.02 -0.04 3.22 3.04 1aihA1 ARG 314 HD3 -0.10 0.16 0.11 -0.04 3.22 3.34 1aihA1 TYR 315 H 0.11 0.69 -0.33 -0.55 8.29 8.21 1aihA1 TYR 315 HA 0.04 0.19 0.85 -0.75 4.56 4.89 1aihA1 TYR 315 HB2 0.10 0.08 0.03 -0.04 3.06 3.24 1aihA1 TYR 315 HB3 0.11 -0.00 0.00 -0.04 2.98 3.05 1aihA1 TYR 315 HD2 0.13 0.05 -0.01 -0.04 7.15 7.27 1aihA1 TYR 315 HE2 0.13 0.02 -0.03 -0.04 6.85 6.93 1aihA1 ALA 316 H 0.07 0.37 -0.12 -0.55 8.40 8.17 1aihA1 ALA 316 HA 0.06 0.03 0.37 -0.75 4.34 4.05 1aihA1 ALA 316 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1aihA1 HIS 317 H 0.00 0.19 -0.19 -0.55 8.41 7.87 1aihA1 HIS 317 HA -0.09 0.05 0.28 -0.75 4.63 4.11 1aihA1 HIS 317 HB2 -0.22 -0.00 0.08 -0.04 3.26 3.08 1aihA1 HIS 317 HB3 -0.17 -0.03 0.07 -0.04 3.20 3.03 1aihA1 HIS 317 HD2 -0.69 -0.01 -0.23 -0.04 6.97 5.99 1aihA1 HIS 317 HE1 -0.34 0.08 0.07 -0.04 7.75 7.52 1aihA1 PHE 318 H -0.27 0.32 -0.70 -0.55 8.34 7.14 1aihA1 PHE 318 HA -0.13 0.06 0.63 -0.75 4.62 4.43 1aihA1 PHE 318 HB2 -0.21 0.18 0.09 -0.04 3.15 3.16 1aihA1 PHE 318 HB3 -0.19 -0.03 0.05 -0.04 3.06 2.84 1aihA1 PHE 318 HD2 -0.24 0.08 0.06 -0.04 7.28 7.15 1aihA1 PHE 318 HE2 -0.18 -0.02 -0.01 -0.04 7.38 7.13 1aihA1 PHE 318 HZ -0.34 -0.01 -0.02 -0.04 7.32 6.91 1aihA1 ALA 319 H 0.01 0.50 -0.04 -0.55 8.40 8.33 1aihA1 ALA 319 HA -0.01 0.26 0.34 -0.75 4.34 4.17 1aihA1 ALA 319 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.41 1aihA1 PRO 320 HA -0.02 0.00 0.49 -0.51 4.44 4.39 1aihA1 PRO 320 HB2 0.02 -0.07 0.09 -0.04 2.28 2.27 1aihA1 PRO 320 HB3 0.01 0.04 0.17 -0.04 2.02 2.20 1aihA1 PRO 320 HG2 -0.04 -0.08 0.19 -0.04 2.03 2.05 1aihA1 PRO 320 HG3 -0.00 0.12 0.15 -0.04 2.03 2.25 1aihA1 PRO 320 HD2 -0.05 0.09 0.29 -0.04 3.68 3.98 1aihA1 PRO 320 HD3 -0.01 0.31 0.37 -0.04 3.65 4.27 1aihA1 SER 321 H -0.06 0.18 0.26 -0.55 8.46 8.29 1aihA1 SER 321 HA -0.27 0.09 0.73 -0.75 4.49 4.28 1aihA1 SER 321 HB2 -0.06 0.13 0.08 -0.04 3.95 4.06 1aihA1 SER 321 HB3 -0.04 -0.03 0.14 -0.04 3.93 3.96 1aihA1 HIS 322 H -0.34 0.22 0.05 -0.55 8.41 7.79 1aihA1 HIS 322 HA -0.00 0.12 0.82 -0.75 4.63 4.81 1aihA1 HIS 322 HB2 -0.02 -0.11 0.07 -0.04 3.26 3.16 1aihA1 HIS 322 HB3 -0.01 0.13 -0.08 -0.04 3.20 3.20 1aihA1 HIS 322 HD2 -0.00 0.03 -0.09 -0.04 6.97 6.86 1aihA1 HIS 322 HE1 0.06 -0.01 0.04 -0.04 7.75 7.81 1aihA1 LEU 323 H 0.05 0.26 0.06 -0.55 8.37 8.19 1aihA1 LEU 323 HA 0.06 0.10 0.43 -0.75 4.35 4.18 1aihA1 LEU 323 HB2 0.02 0.05 0.13 -0.04 1.64 1.79 1aihA1 LEU 323 HB3 0.02 0.01 0.08 -0.04 1.64 1.71 1aihA1 LEU 323 HG 0.02 0.00 0.07 -0.04 1.64 1.70 1aihA1 LEU 323 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1aihA1 LEU 323 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1aihA1 GLU 324 H 0.03 0.14 -0.45 -0.55 8.60 7.77 1aihA1 GLU 324 HA -0.03 0.06 0.34 -0.75 4.29 3.90 1aihA1 GLU 324 HB2 -0.05 0.03 0.13 -0.04 2.09 2.15 1aihA1 GLU 324 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 1aihA1 GLU 324 HG2 -0.14 0.04 -0.38 -0.04 2.34 1.82 1aihA1 GLU 324 HG3 -0.10 0.03 -0.04 -0.04 2.34 2.20 1aihA1 SER 325 H -0.01 0.22 -0.76 -0.55 8.46 7.37 1aihA1 SER 325 HA -0.39 0.09 0.54 -0.75 4.49 3.98 1aihA1 SER 325 HB2 -0.26 -0.00 0.07 -0.04 3.95 3.72 1aihA1 SER 325 HB3 -0.08 0.08 0.10 -0.04 3.93 3.98 1aihA1 ALA 326 H -0.03 0.58 -0.05 -0.55 8.40 8.36 1aihA1 ALA 326 HA 0.03 0.05 0.35 -0.75 4.34 4.02 1aihA1 ALA 326 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1aihA1 VAL 327 H -0.07 0.20 -0.34 -0.55 8.24 7.49 1aihA1 VAL 327 HA -0.02 0.05 0.46 -0.75 4.13 3.86 1aihA1 VAL 327 HB -0.07 0.11 0.05 -0.04 2.12 2.17 1aihA1 VAL 327 HG13 -0.03 0.00 -0.00 -0.04 0.97 0.90 1aihA1 VAL 327 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.88 1aihA1 LYS 328 H -0.21 0.10 -0.22 -0.55 8.42 7.54 1aihA1 LYS 328 HA -0.10 0.10 0.53 -0.75 4.32 4.10 1aihA1 LYS 328 HB2 -0.28 -0.03 0.09 -0.04 1.87 1.61 1aihA1 LYS 328 HB3 -0.70 -0.01 0.20 -0.04 1.79 1.24 1aihA1 LYS 328 HG2 -0.61 0.04 -0.20 -0.04 1.46 0.65 1aihA1 LYS 328 HG3 -0.13 0.00 0.05 -0.04 1.46 1.34 1aihA1 LYS 328 HD2 -0.60 -0.03 -0.00 -0.04 1.69 1.01 1aihA1 LYS 328 HD3 -0.09 0.00 -0.02 -0.04 1.68 1.53 1aihA1 LYS 328 HE2 -0.11 0.01 0.01 -0.04 2.99 2.85 1aihA1 LYS 328 HE3 -0.21 -0.01 -0.00 -0.04 2.99 2.72 1aihA1 PHE 329 H -0.11 0.58 0.00 -0.55 8.34 8.26 1aihA1 PHE 329 HA 0.00 0.29 0.94 -0.75 4.62 5.10 1aihA1 PHE 329 HB2 0.02 -0.02 -0.00 -0.04 3.15 3.10 1aihA1 PHE 329 HB3 0.01 -0.05 0.11 -0.04 3.06 3.10 1aihA1 PHE 329 HD2 0.02 0.09 -0.16 -0.04 7.28 7.19 1aihA1 PHE 329 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 1aihA1 PHE 329 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 1aihA1 ASN 330 H 0.07 0.23 -0.20 -0.55 8.53 8.08 1aihA1 ASN 330 HA 0.07 0.06 0.50 -0.75 4.76 4.64 1aihA1 ASN 330 HB2 0.03 -0.10 0.11 -0.04 2.88 2.89 1aihA1 ASN 330 HB3 0.04 0.28 0.21 -0.04 2.79 3.28 1aihA1 ASN 330 HD21 0.01 -0.01 0.11 -0.04 7.03 7.10 1aihA1 ASN 330 HD22 0.01 0.42 0.34 -0.04 7.74 8.47 1aihA1 PRO 331 HA 0.03 0.09 0.22 -0.51 4.44 4.27 1aihA1 PRO 331 HB2 0.02 -0.03 0.07 -0.04 2.28 2.31 1aihA1 PRO 331 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1aihA1 PRO 331 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 1aihA1 PRO 331 HG3 0.03 0.06 0.13 -0.04 2.03 2.20 1aihA1 PRO 331 HD2 0.03 0.03 0.21 -0.04 3.68 3.91 1aihA1 PRO 331 HD3 0.05 0.18 0.26 -0.04 3.65 4.10 1aihA1 LEU 332 H 0.02 0.04 -0.20 -0.55 8.37 7.68 1aihA1 LEU 332 HA 0.01 0.04 0.24 -0.75 4.35 3.89 1aihA1 LEU 332 HB2 0.01 -0.05 0.07 -0.04 1.64 1.64 1aihA1 LEU 332 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 1aihA1 LEU 332 HG 0.01 0.06 -0.17 -0.04 1.64 1.50 1aihA1 LEU 332 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1aihA1 LEU 332 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 1aihA1 SER 333 H 0.02 0.06 -0.18 -0.55 8.46 7.82 1aihA1 SER 333 HA 0.01 0.11 0.74 -0.75 4.49 4.60 1aihA1 SER 333 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1aihA1 SER 333 HB3 0.01 -0.11 0.06 -0.04 3.93 3.84 1aihA1 ASN 334 H 0.04 0.37 -0.23 -0.55 8.53 8.17 1aihA1 ASN 334 HA 0.04 0.17 0.88 -0.75 4.76 5.09 1aihA1 ASN 334 HB2 0.06 -0.06 -0.09 -0.04 2.88 2.74 1aihA1 ASN 334 HB3 0.10 0.06 0.07 -0.04 2.79 2.98 1aihA1 ASN 334 HD21 0.14 -0.12 -0.01 -0.04 7.03 6.99 1aihA1 ASN 334 HD22 0.25 0.31 0.15 -0.04 7.74 8.40 1aihA1 PRO 335 HA 0.02 -0.11 0.56 -0.51 4.44 4.41 1aihA1 PRO 335 HB2 0.01 -0.09 -0.05 -0.04 2.28 2.11 1aihA1 PRO 335 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 1aihA1 PRO 335 HG2 0.02 -0.02 0.10 -0.04 2.03 2.08 1aihA1 PRO 335 HG3 0.01 -0.01 0.03 -0.04 2.03 2.02 1aihA1 PRO 335 HD2 0.02 0.11 0.10 -0.04 3.68 3.87 1aihA1 PRO 335 HD3 0.02 0.27 -0.28 -0.04 3.65 3.61 1aihA1 ALA 336 H 0.02 0.07 0.17 -0.55 8.40 8.10 1aihA1 ALA 336 HA 0.00 0.15 0.45 -0.75 4.34 4.19 1aihA1 ALA 336 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 1aihA1 GLN 337 H 0.00 0.07 -0.01 -0.55 8.47 7.99 1aihA1 GLN 337 HA 0.00 0.01 0.16 -0.75 4.36 3.77 1aihA1 GLN 337 HB2 0.00 0.02 -0.51 -0.04 2.15 1.62 1aihA1 GLN 337 HB3 0.00 0.17 0.16 -0.04 2.02 2.31 1aihA1 GLN 337 HG2 0.00 0.02 -0.03 -0.04 2.40 2.35 1aihA1 GLN 337 HG3 0.00 -0.02 0.03 -0.04 2.39 2.36 1aihA1 GLN 337 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1aihA1 GLN 337 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65