============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 9 0.840 29.692 25.803 20.069 -99.200 -91.000 TYR 13 0.840 28.820 24.366 25.691 -99.200 -91.000 TRP 22 1.040 39.979 28.839 31.301 -99.200 -91.000 TRP6 22 1.020 40.726 28.199 29.143 -99.200 -91.000 TRP 45 1.040 34.812 42.068 33.148 -99.200 -91.000 TRP6 45 1.020 32.933 41.017 32.159 -99.200 -91.000 TYR 52 0.840 26.373 49.489 20.589 -99.200 -91.000 TYR 54 0.840 32.714 51.341 22.134 -99.200 -91.000 HIS 71 0.900 19.819 36.984 22.004 -99.200 -91.000 TYR 112 0.840 43.661 23.822 29.303 -99.200 -91.000 PHE 113 1.000 37.895 24.082 19.738 -99.200 -91.000 PHE 124 1.000 36.648 17.226 13.390 -99.200 -91.000 PHE 131 1.000 38.590 29.472 20.779 -99.200 -91.000 HIS 132 0.900 40.966 31.139 12.141 -99.200 -91.000 TYR 142 0.840 26.329 36.549 14.405 -99.200 -91.000 PHE 150 1.000 25.602 41.129 12.390 -99.200 -91.000 HIS 153 0.900 29.732 46.606 8.349 -99.200 -91.000 HIS 157 0.900 37.057 39.383 6.726 -99.200 -91.000 PHE 159 1.000 31.734 54.636 9.798 -99.200 -91.000 TRP 167 1.040 35.976 53.374 18.698 -99.200 -91.000 TRP6 167 1.020 36.885 51.306 19.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ae9A1 ARG 177 HA 0.01 -0.12 0.22 -0.75 4.34 3.69 1ae9A1 ARG 177 HB2 0.01 -0.08 0.02 -0.04 1.90 1.81 1ae9A1 ARG 177 HB3 0.02 -0.06 -0.03 -0.04 1.80 1.68 1ae9A1 ARG 177 HG2 -0.01 0.11 -0.22 -0.04 1.67 1.51 1ae9A1 ARG 177 HG3 -0.01 0.13 -0.17 -0.04 1.67 1.58 1ae9A1 ARG 177 HD2 0.00 0.17 -0.04 -0.04 3.22 3.31 1ae9A1 ARG 177 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1ae9A1 SER 178 H -0.00 0.57 0.04 -0.55 8.46 8.52 1ae9A1 SER 178 HA 0.04 -0.02 0.45 -0.75 4.49 4.21 1ae9A1 SER 178 HB2 0.07 0.16 -0.12 -0.04 3.95 4.03 1ae9A1 SER 178 HB3 -0.11 -0.03 -0.03 -0.04 3.93 3.72 1ae9A1 ARG 179 H 0.06 0.05 0.16 -0.55 8.46 8.17 1ae9A1 ARG 179 HA 0.02 0.13 0.66 -0.75 4.34 4.39 1ae9A1 ARG 179 HB2 0.03 -0.04 0.06 -0.04 1.90 1.91 1ae9A1 ARG 179 HB3 0.03 0.07 0.07 -0.04 1.80 1.93 1ae9A1 ARG 179 HG2 0.06 0.02 0.07 -0.04 1.67 1.78 1ae9A1 ARG 179 HG3 0.07 -0.06 -0.21 -0.04 1.67 1.43 1ae9A1 ARG 179 HD2 0.03 0.04 -0.03 -0.04 3.22 3.22 1ae9A1 ARG 179 HD3 0.04 0.01 -0.02 -0.04 3.22 3.21 1ae9A1 LEU 180 H 0.03 0.23 0.10 -0.55 8.37 8.18 1ae9A1 LEU 180 HA 0.15 0.17 0.86 -0.75 4.35 4.78 1ae9A1 LEU 180 HB2 0.06 0.03 -0.16 -0.04 1.64 1.53 1ae9A1 LEU 180 HB3 0.06 -0.01 -0.00 -0.04 1.64 1.64 1ae9A1 LEU 180 HG 0.19 0.08 -0.20 -0.04 1.64 1.67 1ae9A1 LEU 180 HD13 0.23 0.02 -0.13 -0.04 0.93 1.01 1ae9A1 LEU 180 HD23 0.24 -0.00 -0.18 -0.04 0.89 0.91 1ae9A1 THR 181 H 0.14 0.13 0.08 -0.55 8.28 8.08 1ae9A1 THR 181 HA 0.04 0.23 0.69 -0.75 4.39 4.60 1ae9A1 THR 181 HB 0.04 -0.02 0.16 -0.04 4.32 4.45 1ae9A1 THR 181 HG23 0.06 0.05 -0.03 -0.04 1.22 1.27 1ae9A1 ALA 182 H 0.01 0.21 0.15 -0.55 8.40 8.22 1ae9A1 ALA 182 HA -0.01 0.13 0.39 -0.75 4.34 4.10 1ae9A1 ALA 182 HB3 -0.05 0.05 0.05 -0.04 1.41 1.42 1ae9A1 ASP 183 H 0.04 0.08 -0.08 -0.55 8.40 7.89 1ae9A1 ASP 183 HA 0.05 0.16 0.43 -0.75 4.63 4.51 1ae9A1 ASP 183 HB2 0.02 0.01 0.09 -0.04 2.71 2.80 1ae9A1 ASP 183 HB3 0.03 -0.01 0.02 -0.04 2.70 2.71 1ae9A1 GLU 184 H 0.09 0.01 -0.35 -0.55 8.60 7.80 1ae9A1 GLU 184 HA 0.07 0.11 0.40 -0.75 4.29 4.12 1ae9A1 GLU 184 HB2 0.17 -0.04 0.11 -0.04 2.09 2.28 1ae9A1 GLU 184 HB3 0.23 0.08 0.01 -0.04 1.99 2.27 1ae9A1 GLU 184 HG2 0.03 0.09 0.02 -0.04 2.34 2.44 1ae9A1 GLU 184 HG3 0.06 -0.09 0.01 -0.04 2.34 2.28 1ae9A1 TYR 185 H 0.23 0.43 -0.27 -0.55 8.29 8.13 1ae9A1 TYR 185 HA 0.13 0.02 0.33 -0.75 4.56 4.28 1ae9A1 TYR 185 HB2 0.05 -0.01 -0.01 -0.04 3.06 3.06 1ae9A1 TYR 185 HB3 0.03 0.20 0.13 -0.04 2.98 3.30 1ae9A1 TYR 185 HD2 0.01 0.03 -0.22 -0.04 7.15 6.93 1ae9A1 TYR 185 HE2 -0.08 0.05 -0.16 -0.04 6.85 6.63 1ae9A1 LEU 186 H 0.22 0.37 -0.30 -0.55 8.37 8.11 1ae9A1 LEU 186 HA 0.10 0.04 0.46 -0.75 4.35 4.20 1ae9A1 LEU 186 HB2 0.08 0.13 0.14 -0.04 1.64 1.95 1ae9A1 LEU 186 HB3 0.06 -0.01 0.03 -0.04 1.64 1.67 1ae9A1 LEU 186 HG 0.19 0.08 0.05 -0.04 1.64 1.91 1ae9A1 LEU 186 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 1ae9A1 LEU 186 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 1ae9A1 LYS 187 H 0.06 0.33 -0.22 -0.55 8.42 8.03 1ae9A1 LYS 187 HA 0.02 0.06 0.46 -0.75 4.32 4.11 1ae9A1 LYS 187 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 1ae9A1 LYS 187 HB3 -0.00 0.05 0.05 -0.04 1.79 1.84 1ae9A1 LYS 187 HG2 0.03 0.23 0.09 -0.04 1.46 1.78 1ae9A1 LYS 187 HG3 -0.00 -0.04 -0.00 -0.04 1.46 1.37 1ae9A1 LYS 187 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 1ae9A1 LYS 187 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 1ae9A1 LYS 187 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 1ae9A1 LYS 187 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1ae9A1 ILE 188 H 0.00 0.48 -0.13 -0.55 8.25 8.05 1ae9A1 ILE 188 HA -0.09 0.11 0.34 -0.75 4.18 3.78 1ae9A1 ILE 188 HB -0.10 0.08 0.07 -0.04 1.89 1.90 1ae9A1 ILE 188 HG12 -0.09 0.02 -0.03 -0.04 1.49 1.35 1ae9A1 ILE 188 HG13 0.03 0.12 0.04 -0.04 1.21 1.36 1ae9A1 ILE 188 HG23 -0.42 -0.03 -0.27 -0.04 0.93 0.17 1ae9A1 ILE 188 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1ae9A1 TYR 189 H -0.04 0.54 -0.21 -0.55 8.29 8.03 1ae9A1 TYR 189 HA -0.16 -0.04 0.33 -0.75 4.56 3.93 1ae9A1 TYR 189 HB2 -0.46 0.09 0.09 -0.04 3.06 2.74 1ae9A1 TYR 189 HB3 -0.09 0.12 0.12 -0.04 2.98 3.09 1ae9A1 TYR 189 HD2 -0.12 0.01 -0.16 -0.04 7.15 6.84 1ae9A1 TYR 189 HE2 0.06 0.01 -0.05 -0.04 6.85 6.84 1ae9A1 GLN 190 H 0.09 0.53 -0.27 -0.55 8.47 8.28 1ae9A1 GLN 190 HA 0.07 -0.00 0.40 -0.75 4.36 4.07 1ae9A1 GLN 190 HB2 0.06 0.02 0.14 -0.04 2.15 2.34 1ae9A1 GLN 190 HB3 0.02 0.18 0.19 -0.04 2.02 2.37 1ae9A1 GLN 190 HG2 0.03 -0.05 0.03 -0.04 2.40 2.37 1ae9A1 GLN 190 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 1ae9A1 GLN 190 HE21 -0.02 -0.00 -0.10 -0.04 6.97 6.81 1ae9A1 GLN 190 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 1ae9A1 ALA 191 H -0.04 0.53 -0.15 -0.55 8.40 8.20 1ae9A1 ALA 191 HA -0.05 0.01 0.38 -0.75 4.34 3.93 1ae9A1 ALA 191 HB3 -0.06 0.01 0.06 -0.04 1.41 1.37 1ae9A1 ALA 192 H -0.13 0.40 -0.61 -0.55 8.40 7.51 1ae9A1 ALA 192 HA -0.14 -0.02 0.44 -0.75 4.34 3.87 1ae9A1 ALA 192 HB3 -0.24 0.03 0.06 -0.04 1.41 1.21 1ae9A1 GLU 193 H -0.09 0.43 -0.66 -0.55 8.60 7.73 1ae9A1 GLU 193 HA -0.10 0.01 0.40 -0.75 4.29 3.85 1ae9A1 GLU 193 HB2 -0.05 0.18 0.18 -0.04 2.09 2.36 1ae9A1 GLU 193 HB3 -0.05 -0.02 0.08 -0.04 1.99 1.96 1ae9A1 GLU 193 HG2 -0.03 -0.04 0.00 -0.04 2.34 2.24 1ae9A1 GLU 193 HG3 -0.04 -0.02 -0.12 -0.04 2.34 2.12 1ae9A1 SER 194 H -0.08 0.25 -0.27 -0.55 8.46 7.81 1ae9A1 SER 194 HA -0.06 0.21 0.85 -0.75 4.49 4.73 1ae9A1 SER 194 HB2 -0.04 -0.05 0.16 -0.04 3.95 3.99 1ae9A1 SER 194 HB3 -0.04 -0.02 0.01 -0.04 3.93 3.84 1ae9A1 SER 195 H -0.14 0.51 -0.43 -0.55 8.46 7.87 1ae9A1 SER 195 HA -0.10 0.10 0.71 -0.75 4.49 4.45 1ae9A1 SER 195 HB2 -0.24 0.14 0.09 -0.04 3.95 3.90 1ae9A1 SER 195 HB3 -0.28 -0.10 0.13 -0.04 3.93 3.65 1ae9A1 PRO 196 HA -0.29 0.11 0.48 -0.51 4.44 4.24 1ae9A1 PRO 196 HB2 -1.96 -0.12 0.06 -0.04 2.28 0.21 1ae9A1 PRO 196 HB3 -0.46 0.01 0.14 -0.04 2.02 1.67 1ae9A1 PRO 196 HG2 -1.09 0.00 0.09 -0.04 2.03 1.00 1ae9A1 PRO 196 HG3 -0.33 0.11 0.10 -0.04 2.03 1.87 1ae9A1 PRO 196 HD2 -0.80 0.02 0.21 -0.04 3.68 3.07 1ae9A1 PRO 196 HD3 -0.19 0.20 0.23 -0.04 3.65 3.85 1ae9A1 CYS 197 H -0.17 0.16 0.19 -0.55 8.50 8.13 1ae9A1 CYS 197 HA -0.14 0.15 0.34 -0.75 4.58 4.18 1ae9A1 CYS 197 HB2 0.01 0.03 0.01 -0.04 2.97 2.99 1ae9A1 CYS 197 HB3 -0.04 0.08 0.14 -0.04 2.97 3.11 1ae9A1 TRP 198 H -0.26 0.03 -0.36 -0.55 7.97 6.84 1ae9A1 TRP 198 HA 0.00 0.13 0.45 -0.75 4.62 4.45 1ae9A1 TRP 198 HB2 -0.03 -0.07 0.02 -0.04 3.23 3.12 1ae9A1 TRP 198 HB3 -0.02 0.26 0.09 -0.04 3.23 3.51 1ae9A1 TRP 198 HD1 -0.08 -0.01 0.07 -0.04 7.22 7.16 1ae9A1 TRP 198 HE1 -0.23 -0.03 0.02 -0.04 10.20 9.92 1ae9A1 TRP 198 HE3 -0.05 -0.03 -0.58 -0.04 7.59 6.89 1ae9A1 TRP 198 HZ2 -0.69 0.01 -0.05 -0.04 7.44 6.67 1ae9A1 TRP 198 HZ3 -0.06 -0.02 -0.06 -0.04 7.13 6.95 1ae9A1 TRP 198 HH2 0.01 0.09 -0.17 -0.04 7.19 7.08 1ae9A1 LEU 199 H -0.71 0.59 -0.27 -0.55 8.37 7.43 1ae9A1 LEU 199 HA 0.11 -0.02 0.31 -0.75 4.35 3.99 1ae9A1 LEU 199 HB2 -0.83 -0.03 0.05 -0.04 1.64 0.79 1ae9A1 LEU 199 HB3 -0.36 0.16 0.05 -0.04 1.64 1.46 1ae9A1 LEU 199 HG -0.01 0.02 -0.27 -0.04 1.64 1.34 1ae9A1 LEU 199 HD13 0.28 -0.04 -0.05 -0.04 0.93 1.08 1ae9A1 LEU 199 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.65 1ae9A1 ARG 200 H -0.16 0.32 -0.12 -0.55 8.46 7.95 1ae9A1 ARG 200 HA -0.11 0.04 0.37 -0.75 4.34 3.88 1ae9A1 ARG 200 HB2 -0.15 0.10 0.06 -0.04 1.90 1.86 1ae9A1 ARG 200 HB3 -0.22 -0.01 -0.04 -0.04 1.80 1.49 1ae9A1 ARG 200 HG2 -1.09 -0.03 0.02 -0.04 1.67 0.54 1ae9A1 ARG 200 HG3 -0.40 0.03 -0.01 -0.04 1.67 1.25 1ae9A1 ARG 200 HD2 -0.28 0.03 -0.05 -0.04 3.22 2.88 1ae9A1 ARG 200 HD3 -0.64 -0.06 -0.05 -0.04 3.22 2.43 1ae9A1 LEU 201 H 0.09 0.26 -0.36 -0.55 8.37 7.82 1ae9A1 LEU 201 HA 0.17 0.03 0.40 -0.75 4.35 4.19 1ae9A1 LEU 201 HB2 0.18 0.08 0.08 -0.04 1.64 1.95 1ae9A1 LEU 201 HB3 0.15 -0.01 -0.02 -0.04 1.64 1.72 1ae9A1 LEU 201 HG 0.10 0.03 0.00 -0.04 1.64 1.73 1ae9A1 LEU 201 HD13 0.13 0.01 -0.15 -0.04 0.93 0.87 1ae9A1 LEU 201 HD23 0.13 0.00 -0.04 -0.04 0.89 0.94 1ae9A1 ALA 202 H 0.27 0.65 -0.11 -0.55 8.40 8.66 1ae9A1 ALA 202 HA 0.21 0.02 0.36 -0.75 4.34 4.17 1ae9A1 ALA 202 HB3 0.31 0.01 0.03 -0.04 1.41 1.72 1ae9A1 MET 203 H 0.31 0.57 -0.24 -0.55 8.47 8.57 1ae9A1 MET 203 HA 0.19 -0.03 0.35 -0.75 4.52 4.27 1ae9A1 MET 203 HB2 0.24 0.18 0.15 -0.04 2.15 2.68 1ae9A1 MET 203 HB3 0.26 -0.04 -0.05 -0.04 2.03 2.15 1ae9A1 MET 203 HG2 0.33 -0.08 -0.04 -0.04 2.63 2.80 1ae9A1 MET 203 HG3 0.43 0.09 -0.02 -0.04 2.56 3.01 1ae9A1 MET 203 HE3 -0.24 -0.01 -0.10 -0.04 2.10 1.70 1ae9A1 GLU 204 H 0.27 0.58 -0.14 -0.55 8.60 8.77 1ae9A1 GLU 204 HA 0.21 -0.00 0.34 -0.75 4.29 4.08 1ae9A1 GLU 204 HB2 0.18 0.12 0.14 -0.04 2.09 2.49 1ae9A1 GLU 204 HB3 0.13 -0.09 -0.05 -0.04 1.99 1.94 1ae9A1 GLU 204 HG2 0.24 -0.05 -0.02 -0.04 2.34 2.47 1ae9A1 GLU 204 HG3 0.42 0.20 0.05 -0.04 2.34 2.98 1ae9A1 LEU 205 H 0.16 0.62 -0.21 -0.55 8.37 8.40 1ae9A1 LEU 205 HA 0.07 -0.01 0.28 -0.75 4.35 3.94 1ae9A1 LEU 205 HB2 0.10 0.19 0.07 -0.04 1.64 1.96 1ae9A1 LEU 205 HB3 0.10 0.03 -0.02 -0.04 1.64 1.72 1ae9A1 LEU 205 HG 0.02 -0.04 -0.07 -0.04 1.64 1.52 1ae9A1 LEU 205 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1ae9A1 LEU 205 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 1ae9A1 ALA 206 H 0.15 0.53 -0.34 -0.55 8.40 8.19 1ae9A1 ALA 206 HA 0.07 0.01 0.31 -0.75 4.34 3.98 1ae9A1 ALA 206 HB3 -0.03 0.01 0.01 -0.04 1.41 1.36 1ae9A1 VAL 207 H 0.03 0.45 -0.19 -0.55 8.24 7.98 1ae9A1 VAL 207 HA -0.07 0.13 0.55 -0.75 4.13 3.99 1ae9A1 VAL 207 HB -0.11 0.07 0.09 -0.04 2.12 2.13 1ae9A1 VAL 207 HG13 -0.26 -0.03 -0.14 -0.04 0.97 0.50 1ae9A1 VAL 207 HG23 -0.13 0.03 -0.00 -0.04 0.95 0.81 1ae9A1 VAL 208 H 0.02 0.60 -0.07 -0.55 8.24 8.24 1ae9A1 VAL 208 HA 0.07 0.08 0.40 -0.75 4.13 3.93 1ae9A1 VAL 208 HB 0.01 -0.04 -0.10 -0.04 2.12 1.95 1ae9A1 VAL 208 HG13 0.04 0.02 -0.20 -0.04 0.97 0.79 1ae9A1 VAL 208 HG23 0.07 -0.03 -0.26 -0.04 0.95 0.69 1ae9A1 THR 209 H 0.07 0.38 -0.28 -0.55 8.28 7.90 1ae9A1 THR 209 HA 0.07 0.21 0.88 -0.75 4.39 4.79 1ae9A1 THR 209 HB 0.01 -0.01 0.02 -0.04 4.32 4.31 1ae9A1 THR 209 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.11 1ae9A1 GLY 210 H 0.06 0.26 -0.26 -0.55 8.43 7.95 1ae9A1 GLY 210 HA2 0.01 0.06 0.32 -0.51 4.01 3.90 1ae9A1 GLY 210 HA3 0.04 0.03 0.26 -0.51 4.01 3.84 1ae9A1 GLN 211 H 0.02 0.01 -0.45 -0.55 8.47 7.51 1ae9A1 GLN 211 HA -0.01 0.20 0.58 -0.75 4.36 4.38 1ae9A1 GLN 211 HB2 0.02 -0.05 -0.10 -0.04 2.15 1.98 1ae9A1 GLN 211 HB3 0.01 -0.12 -0.03 -0.04 2.02 1.85 1ae9A1 GLN 211 HG2 0.00 0.07 -0.18 -0.04 2.40 2.25 1ae9A1 GLN 211 HG3 0.00 -0.05 -0.11 -0.04 2.39 2.19 1ae9A1 GLN 211 HE21 -0.07 0.52 -0.01 -0.04 6.97 7.37 1ae9A1 GLN 211 HE22 -0.04 0.40 -0.08 -0.04 7.69 7.94 1ae9A1 ARG 212 H 0.03 0.16 0.17 -0.55 8.46 8.26 1ae9A1 ARG 212 HA 0.09 0.12 0.46 -0.75 4.34 4.26 1ae9A1 ARG 212 HB2 0.04 -0.12 0.13 -0.04 1.90 1.92 1ae9A1 ARG 212 HB3 0.09 -0.11 0.11 -0.04 1.80 1.84 1ae9A1 ARG 212 HG2 0.12 0.07 0.09 -0.04 1.67 1.91 1ae9A1 ARG 212 HG3 0.05 0.16 0.15 -0.04 1.67 1.98 1ae9A1 ARG 212 HD2 0.04 -0.12 0.08 -0.04 3.22 3.18 1ae9A1 ARG 212 HD3 0.06 -0.05 0.06 -0.04 3.22 3.25 1ae9A1 VAL 213 H 0.16 0.16 0.15 -0.55 8.24 8.15 1ae9A1 VAL 213 HA 0.13 0.17 0.27 -0.75 4.13 3.94 1ae9A1 VAL 213 HB 0.30 0.07 0.05 -0.04 2.12 2.50 1ae9A1 VAL 213 HG13 0.06 -0.00 0.03 -0.04 0.97 1.01 1ae9A1 VAL 213 HG23 -0.27 0.01 -0.04 -0.04 0.95 0.61 1ae9A1 GLY 214 H 0.03 0.09 -0.19 -0.55 8.43 7.81 1ae9A1 GLY 214 HA2 -0.03 0.02 0.34 -0.51 4.01 3.84 1ae9A1 GLY 214 HA3 -0.00 0.06 0.28 -0.51 4.01 3.84 1ae9A1 ASP 215 H 0.02 0.15 -0.30 -0.55 8.40 7.72 1ae9A1 ASP 215 HA -0.01 0.11 0.50 -0.75 4.63 4.48 1ae9A1 ASP 215 HB2 0.02 0.11 0.05 -0.04 2.71 2.84 1ae9A1 ASP 215 HB3 0.01 0.09 -0.01 -0.04 2.70 2.75 1ae9A1 LEU 216 H 0.02 0.36 -0.23 -0.55 8.37 7.97 1ae9A1 LEU 216 HA -0.01 0.06 0.32 -0.75 4.35 3.96 1ae9A1 LEU 216 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 1ae9A1 LEU 216 HB3 0.02 -0.02 -0.10 -0.04 1.64 1.50 1ae9A1 LEU 216 HG 0.08 0.14 -0.31 -0.04 1.64 1.51 1ae9A1 LEU 216 HD13 0.28 -0.03 -0.11 -0.04 0.93 1.02 1ae9A1 LEU 216 HD23 0.05 -0.00 -0.22 -0.04 0.89 0.68 1ae9A1 CYS 217 H -0.05 0.46 -0.21 -0.55 8.50 8.15 1ae9A1 CYS 217 HA -0.12 0.02 0.40 -0.75 4.58 4.12 1ae9A1 CYS 217 HB2 -0.08 0.05 0.07 -0.04 2.97 2.97 1ae9A1 CYS 217 HB3 -0.12 0.24 0.09 -0.04 2.97 3.15 1ae9A1 GLU 218 H -0.05 0.18 -0.52 -0.55 8.60 7.66 1ae9A1 GLU 218 HA -0.06 0.10 0.68 -0.75 4.29 4.26 1ae9A1 GLU 218 HB2 -0.02 0.05 0.16 -0.04 2.09 2.24 1ae9A1 GLU 218 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 1ae9A1 GLU 218 HG2 -0.03 0.16 0.04 -0.04 2.34 2.47 1ae9A1 GLU 218 HG3 -0.02 -0.09 0.02 -0.04 2.34 2.21 1ae9A1 MET 219 H -0.08 0.30 -0.10 -0.55 8.47 8.05 1ae9A1 MET 219 HA -0.07 -0.00 0.39 -0.75 4.52 4.08 1ae9A1 MET 219 HB2 -0.16 0.02 0.12 -0.04 2.15 2.08 1ae9A1 MET 219 HB3 -0.18 -0.02 -0.02 -0.04 2.03 1.77 1ae9A1 MET 219 HG2 -0.04 -0.00 0.00 -0.04 2.63 2.54 1ae9A1 MET 219 HG3 -0.05 0.31 0.16 -0.04 2.56 2.94 1ae9A1 MET 219 HE3 -0.01 -0.01 -0.19 -0.04 2.10 1.85 1ae9A1 LYS 220 H -0.11 0.18 0.28 -0.55 8.42 8.21 1ae9A1 LYS 220 HA -0.30 0.18 1.08 -0.75 4.32 4.52 1ae9A1 LYS 220 HB2 -0.03 -0.08 0.09 -0.04 1.87 1.80 1ae9A1 LYS 220 HB3 -0.02 0.01 0.18 -0.04 1.79 1.92 1ae9A1 LYS 220 HG2 -0.07 0.05 -0.14 -0.04 1.46 1.25 1ae9A1 LYS 220 HG3 -0.05 0.24 -0.09 -0.04 1.46 1.52 1ae9A1 LYS 220 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1ae9A1 LYS 220 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1ae9A1 LYS 220 HE2 0.01 -0.10 0.00 -0.04 2.99 2.87 1ae9A1 LYS 220 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1ae9A1 TRP 221 H -0.12 0.53 0.21 -0.55 7.97 8.04 1ae9A1 TRP 221 HA 0.01 0.06 0.42 -0.75 4.62 4.36 1ae9A1 TRP 221 HB2 0.00 0.02 0.13 -0.04 3.23 3.34 1ae9A1 TRP 221 HB3 0.00 -0.00 0.07 -0.04 3.23 3.27 1ae9A1 TRP 221 HD1 0.00 0.06 0.03 -0.04 7.22 7.27 1ae9A1 TRP 221 HE1 0.00 0.21 -0.21 -0.04 10.20 10.16 1ae9A1 TRP 221 HE3 0.01 -0.04 0.01 -0.04 7.59 7.53 1ae9A1 TRP 221 HZ2 0.02 0.07 -0.28 -0.04 7.44 7.21 1ae9A1 TRP 221 HZ3 0.01 -0.07 -0.05 -0.04 7.13 6.98 1ae9A1 TRP 221 HH2 0.02 0.16 0.08 -0.04 7.19 7.41 1ae9A1 SER 222 H 0.12 0.11 -0.17 -0.55 8.46 7.97 1ae9A1 SER 222 HA 0.09 0.13 0.44 -0.75 4.49 4.40 1ae9A1 SER 222 HB2 0.02 0.02 0.07 -0.04 3.95 4.03 1ae9A1 SER 222 HB3 0.06 0.01 0.09 -0.04 3.93 4.05 1ae9A1 ASP 223 H 0.03 0.38 -0.53 -0.55 8.40 7.72 1ae9A1 ASP 223 HA -0.00 0.10 0.62 -0.75 4.63 4.60 1ae9A1 ASP 223 HB2 -0.02 0.14 0.14 -0.04 2.71 2.93 1ae9A1 ASP 223 HB3 0.04 0.13 0.24 -0.04 2.70 3.07 1ae9A1 ILE 224 H 0.10 0.42 -0.25 -0.55 8.25 7.97 1ae9A1 ILE 224 HA 0.12 0.37 1.05 -0.75 4.18 4.97 1ae9A1 ILE 224 HB 0.18 0.11 0.18 -0.04 1.89 2.32 1ae9A1 ILE 224 HG12 0.05 -0.02 -0.13 -0.04 1.49 1.36 1ae9A1 ILE 224 HG13 0.05 -0.01 -0.09 -0.04 1.21 1.12 1ae9A1 ILE 224 HG23 0.10 -0.05 -0.24 -0.04 0.93 0.70 1ae9A1 ILE 224 HD13 0.20 -0.01 -0.06 -0.04 0.88 0.97 1ae9A1 VAL 225 H 0.22 0.72 0.25 -0.55 8.24 8.88 1ae9A1 VAL 225 HA 0.06 0.12 0.86 -0.75 4.13 4.41 1ae9A1 VAL 225 HB 0.05 0.02 0.05 -0.04 2.12 2.20 1ae9A1 VAL 225 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.80 1ae9A1 VAL 225 HG23 -0.09 0.01 -0.26 -0.04 0.95 0.57 1ae9A1 ASP 226 H 0.07 0.17 0.09 -0.55 8.40 8.19 1ae9A1 ASP 226 HA 0.07 0.02 0.34 -0.75 4.63 4.30 1ae9A1 ASP 226 HB2 0.12 0.13 -0.13 -0.04 2.71 2.78 1ae9A1 ASP 226 HB3 0.10 0.01 0.15 -0.04 2.70 2.92 1ae9A1 GLY 227 H 0.07 0.07 -0.17 -0.55 8.43 7.86 1ae9A1 GLY 227 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.71 1ae9A1 GLY 227 HA3 -0.01 0.08 0.41 -0.51 4.01 3.98 1ae9A1 TYR 228 H 0.17 0.26 -0.38 -0.55 8.29 7.79 1ae9A1 TYR 228 HA -0.09 0.22 0.86 -0.75 4.56 4.80 1ae9A1 TYR 228 HB2 -0.05 0.17 -0.01 -0.04 3.06 3.13 1ae9A1 TYR 228 HB3 -0.51 -0.05 -0.18 -0.04 2.98 2.19 1ae9A1 TYR 228 HD2 -0.12 0.09 -0.42 -0.04 7.15 6.66 1ae9A1 TYR 228 HE2 -0.03 0.08 0.02 -0.04 6.85 6.87 1ae9A1 LEU 229 H -0.08 0.75 0.23 -0.55 8.37 8.72 1ae9A1 LEU 229 HA 0.03 0.19 0.78 -0.75 4.35 4.60 1ae9A1 LEU 229 HB2 -0.02 -0.06 -0.02 -0.04 1.64 1.50 1ae9A1 LEU 229 HB3 -0.04 0.03 0.15 -0.04 1.64 1.73 1ae9A1 LEU 229 HG -0.02 0.02 -0.30 -0.04 1.64 1.30 1ae9A1 LEU 229 HD13 -0.04 0.01 -0.12 -0.04 0.93 0.74 1ae9A1 LEU 229 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.70 1ae9A1 TYR 230 H 0.15 0.81 0.30 -0.55 8.29 9.00 1ae9A1 TYR 230 HA -0.14 0.18 0.86 -0.75 4.56 4.70 1ae9A1 TYR 230 HB2 -0.36 0.05 0.21 -0.04 3.06 2.92 1ae9A1 TYR 230 HB3 -1.16 -0.04 -0.05 -0.04 2.98 1.69 1ae9A1 TYR 230 HD2 -1.49 0.15 -0.04 -0.04 7.15 5.73 1ae9A1 TYR 230 HE2 -0.41 0.05 -0.06 -0.04 6.85 6.39 1ae9A1 VAL 231 H 0.37 0.75 0.36 -0.55 8.24 9.17 1ae9A1 VAL 231 HA 0.21 0.13 0.97 -0.75 4.13 4.69 1ae9A1 VAL 231 HB 0.10 0.06 0.10 -0.04 2.12 2.34 1ae9A1 VAL 231 HG13 0.05 -0.03 -0.25 -0.04 0.97 0.71 1ae9A1 VAL 231 HG23 0.03 0.01 -0.29 -0.04 0.95 0.66 1ae9A1 GLU 232 H 0.19 0.20 0.06 -0.55 8.60 8.51 1ae9A1 GLU 232 HA -0.06 0.34 0.93 -0.75 4.29 4.75 1ae9A1 GLU 232 HB2 -0.06 -0.00 -0.04 -0.04 2.09 1.95 1ae9A1 GLU 232 HB3 0.06 -0.06 0.07 -0.04 1.99 2.02 1ae9A1 GLU 232 HG2 -0.05 0.01 -0.45 -0.04 2.34 1.80 1ae9A1 GLU 232 HG3 -0.17 0.15 -0.28 -0.04 2.34 2.00 1ae9A1 GLN 233 H -0.03 0.78 0.09 -0.55 8.47 8.76 1ae9A1 GLN 233 HA 0.00 -0.04 0.48 -0.75 4.36 4.05 1ae9A1 GLN 233 HB2 -0.03 -0.15 0.20 -0.04 2.15 2.14 1ae9A1 GLN 233 HB3 -0.01 -0.14 0.12 -0.04 2.02 1.95 1ae9A1 GLN 233 HG2 -0.00 -0.07 0.00 -0.04 2.40 2.29 1ae9A1 GLN 233 HG3 -0.02 0.28 0.07 -0.04 2.39 2.68 1ae9A1 GLN 233 HE21 -0.07 0.49 -0.13 -0.04 6.97 7.22 1ae9A1 GLN 233 HE22 -0.04 -0.04 -0.06 -0.04 7.69 7.52 1ae9A1 SER 234 H 0.00 0.08 0.20 -0.55 8.46 8.20 1ae9A1 SER 234 HA -0.01 0.17 0.34 -0.75 4.49 4.23 1ae9A1 SER 234 HB2 -0.00 -0.16 0.09 -0.04 3.95 3.84 1ae9A1 SER 234 HB3 -0.01 0.05 0.00 -0.04 3.93 3.94 1ae9A1 LYS 235 H -0.00 -0.05 -0.11 -0.55 8.42 7.71 1ae9A1 LYS 235 HA -0.01 0.16 0.54 -0.75 4.32 4.26 1ae9A1 LYS 235 HB2 0.00 -0.08 0.08 -0.04 1.87 1.83 1ae9A1 LYS 235 HB3 0.01 -0.05 0.12 -0.04 1.79 1.82 1ae9A1 LYS 235 HG2 -0.00 0.10 -0.21 -0.04 1.46 1.31 1ae9A1 LYS 235 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 1ae9A1 LYS 235 HD2 0.00 -0.08 0.01 -0.04 1.69 1.59 1ae9A1 LYS 235 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1ae9A1 LYS 235 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1ae9A1 LYS 235 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1ae9A1 THR 236 H -0.01 -0.06 -0.08 -0.55 8.28 7.57 1ae9A1 THR 236 HA -0.02 0.23 0.72 -0.75 4.39 4.57 1ae9A1 THR 236 HB -0.01 0.10 0.09 -0.04 4.32 4.45 1ae9A1 THR 236 HG23 0.02 -0.00 -0.00 -0.04 1.22 1.19 1ae9A1 GLY 237 H -0.04 0.47 -0.06 -0.55 8.43 8.25 1ae9A1 GLY 237 HA2 -0.07 0.06 0.21 -0.51 4.01 3.71 1ae9A1 GLY 237 HA3 -0.06 0.11 0.47 -0.51 4.01 4.01 1ae9A1 VAL 238 H -0.06 -0.07 -0.29 -0.55 8.24 7.27 1ae9A1 VAL 238 HA -0.12 0.09 0.46 -0.75 4.13 3.81 1ae9A1 VAL 238 HB -0.06 -0.13 0.15 -0.04 2.12 2.03 1ae9A1 VAL 238 HG13 -0.10 0.02 -0.12 -0.04 0.97 0.72 1ae9A1 VAL 238 HG23 -0.05 0.07 0.02 -0.04 0.95 0.95 1ae9A1 LYS 239 H -0.22 0.19 0.25 -0.55 8.42 8.08 1ae9A1 LYS 239 HA -0.23 0.29 1.12 -0.75 4.32 4.74 1ae9A1 LYS 239 HB2 -0.64 0.10 0.27 -0.04 1.87 1.56 1ae9A1 LYS 239 HB3 -1.70 -0.05 -0.04 -0.04 1.79 -0.05 1ae9A1 LYS 239 HG2 -0.95 -0.06 -0.07 -0.04 1.46 0.33 1ae9A1 LYS 239 HG3 -0.47 0.16 -0.13 -0.04 1.46 0.98 1ae9A1 LYS 239 HD2 -1.60 -0.05 -0.15 -0.04 1.69 -0.15 1ae9A1 LYS 239 HD3 -0.57 -0.05 -0.07 -0.04 1.68 0.95 1ae9A1 LYS 239 HE2 -0.52 0.27 0.11 -0.04 2.99 2.81 1ae9A1 LYS 239 HE3 -0.37 -0.17 0.02 -0.04 2.99 2.44 1ae9A1 ILE 240 H 0.22 0.65 0.37 -0.55 8.25 8.95 1ae9A1 ILE 240 HA 0.10 0.20 1.11 -0.75 4.18 4.83 1ae9A1 ILE 240 HB -0.02 0.04 0.00 -0.04 1.89 1.87 1ae9A1 ILE 240 HG12 0.04 0.01 0.08 -0.04 1.49 1.58 1ae9A1 ILE 240 HG13 0.04 -0.10 -0.06 -0.04 1.21 1.05 1ae9A1 ILE 240 HG23 -0.09 0.01 -0.21 -0.04 0.93 0.60 1ae9A1 ILE 240 HD13 -0.06 -0.00 -0.03 -0.04 0.88 0.74 1ae9A1 ALA 241 H 0.01 0.74 0.28 -0.55 8.40 8.88 1ae9A1 ALA 241 HA -0.43 0.17 0.83 -0.75 4.34 4.15 1ae9A1 ALA 241 HB3 -0.46 -0.03 -0.01 -0.04 1.41 0.87 1ae9A1 ILE 242 H -0.10 0.77 0.22 -0.55 8.25 8.59 1ae9A1 ILE 242 HA -0.01 0.19 0.88 -0.75 4.18 4.47 1ae9A1 ILE 242 HB -0.05 -0.10 0.14 -0.04 1.89 1.85 1ae9A1 ILE 242 HG12 -0.05 0.05 -0.07 -0.04 1.49 1.38 1ae9A1 ILE 242 HG13 -0.03 0.04 -0.06 -0.04 1.21 1.12 1ae9A1 ILE 242 HG23 -0.04 0.02 -0.06 -0.04 0.93 0.82 1ae9A1 ILE 242 HD13 -0.02 0.00 -0.02 -0.04 0.88 0.80 1ae9A1 PRO 243 HA -0.91 0.28 0.72 -0.51 4.44 4.02 1ae9A1 PRO 243 HB2 -0.23 -0.15 0.09 -0.04 2.28 1.94 1ae9A1 PRO 243 HB3 -0.45 0.13 0.17 -0.04 2.02 1.83 1ae9A1 PRO 243 HG2 -0.02 -0.07 0.13 -0.04 2.03 2.02 1ae9A1 PRO 243 HG3 0.03 0.06 -0.02 -0.04 2.03 2.06 1ae9A1 PRO 243 HD2 -0.01 0.08 0.28 -0.04 3.68 3.99 1ae9A1 PRO 243 HD3 0.09 0.34 0.33 -0.04 3.65 4.36 1ae9A1 THR 244 H -0.29 0.59 0.24 -0.55 8.28 8.26 1ae9A1 THR 244 HA -0.08 0.13 0.40 -0.75 4.39 4.09 1ae9A1 THR 244 HB -0.03 -0.06 0.03 -0.04 4.32 4.23 1ae9A1 THR 244 HG23 -0.04 0.02 -0.18 -0.04 1.22 0.98 1ae9A1 ALA 245 H -0.13 0.10 -0.51 -0.55 8.40 7.31 1ae9A1 ALA 245 HA -0.03 0.07 0.59 -0.75 4.34 4.21 1ae9A1 ALA 245 HB3 -0.01 0.01 0.04 -0.04 1.41 1.40 1ae9A1 LEU 246 H -0.04 0.30 -0.32 -0.55 8.37 7.76 1ae9A1 LEU 246 HA 0.08 0.03 0.37 -0.75 4.35 4.08 1ae9A1 LEU 246 HB2 0.04 0.01 0.05 -0.04 1.64 1.70 1ae9A1 LEU 246 HB3 0.17 0.05 -0.02 -0.04 1.64 1.81 1ae9A1 LEU 246 HG 0.04 0.02 0.07 -0.04 1.64 1.73 1ae9A1 LEU 246 HD13 0.09 0.02 0.03 -0.04 0.93 1.02 1ae9A1 LEU 246 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 1ae9A1 HIS 247 H 0.20 0.30 0.26 -0.55 8.41 8.63 1ae9A1 HIS 247 HA 0.02 0.16 0.90 -0.75 4.63 4.96 1ae9A1 HIS 247 HB2 0.00 -0.01 0.05 -0.04 3.26 3.26 1ae9A1 HIS 247 HB3 -0.01 -0.05 -0.13 -0.04 3.20 2.97 1ae9A1 HIS 247 HD2 -0.01 -0.01 -0.15 -0.04 6.97 6.76 1ae9A1 HIS 247 HE1 -0.00 -0.02 0.00 -0.04 7.75 7.69 1ae9A1 ILE 248 H 0.03 0.78 0.18 -0.55 8.25 8.69 1ae9A1 ILE 248 HA -0.18 0.20 0.82 -0.75 4.18 4.27 1ae9A1 ILE 248 HB -0.13 -0.02 0.13 -0.04 1.89 1.83 1ae9A1 ILE 248 HG12 -0.20 0.05 -0.23 -0.04 1.49 1.06 1ae9A1 ILE 248 HG13 -0.25 0.01 -0.33 -0.04 1.21 0.60 1ae9A1 ILE 248 HG23 -0.24 -0.08 -0.09 -0.04 0.93 0.48 1ae9A1 ILE 248 HD13 -0.93 0.03 -0.01 -0.04 0.88 -0.07 1ae9A1 ASP 249 H -0.05 0.31 -0.03 -0.55 8.40 8.08 1ae9A1 ASP 249 HA -0.03 0.08 0.43 -0.75 4.63 4.36 1ae9A1 ASP 249 HB2 -0.05 0.00 0.13 -0.04 2.71 2.75 1ae9A1 ASP 249 HB3 -0.05 0.05 0.02 -0.04 2.70 2.69 1ae9A1 ALA 250 H -0.10 0.12 -0.10 -0.55 8.40 7.77 1ae9A1 ALA 250 HA -0.06 0.10 0.26 -0.75 4.34 3.89 1ae9A1 ALA 250 HB3 -0.09 0.00 0.06 -0.04 1.41 1.34 1ae9A1 LEU 251 H -0.12 0.11 -0.48 -0.55 8.37 7.34 1ae9A1 LEU 251 HA -0.09 0.24 0.89 -0.75 4.35 4.63 1ae9A1 LEU 251 HB2 -0.25 -0.03 -0.05 -0.04 1.64 1.27 1ae9A1 LEU 251 HB3 -0.23 0.04 0.04 -0.04 1.64 1.44 1ae9A1 LEU 251 HG -0.21 -0.12 -0.33 -0.04 1.64 0.94 1ae9A1 LEU 251 HD13 -0.78 -0.01 -0.08 -0.04 0.93 0.02 1ae9A1 LEU 251 HD23 -0.09 0.03 -0.04 -0.04 0.89 0.75 1ae9A1 GLY 252 H -0.06 0.30 -0.06 -0.55 8.43 8.07 1ae9A1 GLY 252 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 1ae9A1 GLY 252 HA3 -0.02 0.07 0.45 -0.51 4.01 3.99 1ae9A1 ILE 253 H -0.04 0.38 -0.02 -0.55 8.25 8.02 1ae9A1 ILE 253 HA -0.00 0.20 0.79 -0.75 4.18 4.41 1ae9A1 ILE 253 HB -0.07 -0.10 0.08 -0.04 1.89 1.76 1ae9A1 ILE 253 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.38 1ae9A1 ILE 253 HG13 -0.11 0.02 -0.36 -0.04 1.21 0.73 1ae9A1 ILE 253 HG23 0.01 0.01 -0.24 -0.04 0.93 0.66 1ae9A1 ILE 253 HD13 -0.19 -0.00 -0.07 -0.04 0.88 0.58 1ae9A1 SER 254 H -0.00 0.25 0.12 -0.55 8.46 8.27 1ae9A1 SER 254 HA -0.37 0.25 0.96 -0.75 4.49 4.57 1ae9A1 SER 254 HB2 0.01 0.11 -0.01 -0.04 3.95 4.01 1ae9A1 SER 254 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.99 1ae9A1 MET 255 H -0.22 0.73 0.14 -0.55 8.47 8.57 1ae9A1 MET 255 HA -0.01 0.00 0.29 -0.75 4.52 4.05 1ae9A1 MET 255 HB2 -0.02 0.04 -0.05 -0.04 2.15 2.08 1ae9A1 MET 255 HB3 -0.07 0.23 0.04 -0.04 2.03 2.19 1ae9A1 MET 255 HG2 -0.01 -0.04 -0.15 -0.04 2.63 2.39 1ae9A1 MET 255 HG3 0.01 -0.07 -0.06 -0.04 2.56 2.40 1ae9A1 MET 255 HE3 -0.02 -0.01 -0.15 -0.04 2.10 1.88 1ae9A1 LYS 256 H -0.13 0.23 -0.07 -0.55 8.42 7.90 1ae9A1 LYS 256 HA 0.01 0.07 0.37 -0.75 4.32 4.02 1ae9A1 GLU 257 H -0.03 0.08 -0.26 -0.55 8.60 7.85 1ae9A1 GLU 257 HA 0.03 0.06 0.36 -0.75 4.29 3.99 1ae9A1 GLU 257 HB2 0.02 0.07 0.10 -0.04 2.09 2.23 1ae9A1 GLU 257 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 1ae9A1 GLU 257 HG2 0.00 -0.09 0.03 -0.04 2.34 2.24 1ae9A1 GLU 257 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 1ae9A1 THR 258 H 0.03 0.57 -0.15 -0.55 8.28 8.18 1ae9A1 THR 258 HA 0.09 0.02 0.45 -0.75 4.39 4.20 1ae9A1 THR 258 HB 0.05 0.13 0.09 -0.04 4.32 4.55 1ae9A1 THR 258 HG23 0.10 -0.03 -0.13 -0.04 1.22 1.13 1ae9A1 LEU 259 H 0.08 0.65 -0.10 -0.55 8.37 8.46 1ae9A1 LEU 259 HA 0.24 0.01 0.35 -0.75 4.35 4.19 1ae9A1 LEU 259 HB2 0.14 0.11 0.15 -0.04 1.64 1.99 1ae9A1 LEU 259 HB3 0.37 -0.04 -0.01 -0.04 1.64 1.92 1ae9A1 LEU 259 HG 0.07 0.13 0.03 -0.04 1.64 1.82 1ae9A1 LEU 259 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 1ae9A1 LEU 259 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.77 1ae9A1 ASP 260 H 0.09 0.55 -0.20 -0.55 8.40 8.29 1ae9A1 ASP 260 HA 0.03 0.01 0.41 -0.75 4.63 4.33 1ae9A1 ASP 260 HB2 0.04 0.13 0.19 -0.04 2.71 3.03 1ae9A1 ASP 260 HB3 0.02 -0.04 0.01 -0.04 2.70 2.64 1ae9A1 LYS 261 H 0.09 0.53 -0.16 -0.55 8.42 8.32 1ae9A1 LYS 261 HA 0.07 -0.00 0.43 -0.75 4.32 4.06 1ae9A1 LYS 261 HB2 0.10 0.13 0.21 -0.04 1.87 2.27 1ae9A1 LYS 261 HB3 0.09 -0.06 0.02 -0.04 1.79 1.80 1ae9A1 LYS 261 HG2 0.06 -0.03 0.02 -0.04 1.46 1.47 1ae9A1 LYS 261 HG3 0.06 -0.03 0.05 -0.04 1.46 1.50 1ae9A1 LYS 261 HD2 0.06 -0.05 -0.06 -0.04 1.69 1.60 1ae9A1 LYS 261 HD3 0.07 0.13 -0.23 -0.04 1.68 1.62 1ae9A1 LYS 261 HE2 0.11 -0.00 -0.02 -0.04 2.99 3.04 1ae9A1 LYS 261 HE3 0.10 -0.00 -0.03 -0.04 2.99 3.01 1ae9A1 CYS 262 H 0.19 0.58 -0.12 -0.55 8.50 8.61 1ae9A1 CYS 262 HA 0.20 -0.05 0.41 -0.75 4.58 4.38 1ae9A1 CYS 262 HB2 0.44 0.09 0.17 -0.04 2.97 3.63 1ae9A1 CYS 262 HB3 0.32 0.27 0.08 -0.04 2.97 3.60 1ae9A1 LYS 263 H 0.24 0.54 -0.19 -0.55 8.42 8.45 1ae9A1 LYS 263 HA -0.07 0.00 0.42 -0.75 4.32 3.92 1ae9A1 LYS 263 HB2 -0.59 0.04 0.13 -0.04 1.87 1.41 1ae9A1 LYS 263 HB3 -0.18 0.09 0.19 -0.04 1.79 1.85 1ae9A1 LYS 263 HG2 -0.49 -0.06 -0.01 -0.04 1.46 0.86 1ae9A1 LYS 263 HG3 -0.37 0.02 -0.11 -0.04 1.46 0.96 1ae9A1 LYS 263 HD2 -1.14 0.03 0.04 -0.04 1.69 0.57 1ae9A1 LYS 263 HD3 -2.62 -0.03 -0.00 -0.04 1.68 -1.01 1ae9A1 LYS 263 HE2 -0.64 -0.04 -0.02 -0.04 2.99 2.25 1ae9A1 LYS 263 HE3 -0.50 0.01 -0.02 -0.04 2.99 2.44 1ae9A1 GLU 264 H 0.01 0.60 0.01 -0.55 8.60 8.68 1ae9A1 GLU 264 HA -0.03 0.05 0.41 -0.75 4.29 3.96 1ae9A1 GLU 264 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 1ae9A1 GLU 264 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 1ae9A1 GLU 264 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 1ae9A1 GLU 264 HG3 -0.03 0.21 0.13 -0.04 2.34 2.61 1ae9A1 ILE 265 H 0.07 0.64 -0.04 -0.55 8.25 8.37 1ae9A1 ILE 265 HA 0.04 0.12 0.66 -0.75 4.18 4.25 1ae9A1 ILE 265 HB 0.09 0.04 0.03 -0.04 1.89 2.00 1ae9A1 ILE 265 HG12 0.06 0.08 0.11 -0.04 1.49 1.70 1ae9A1 ILE 265 HG13 0.05 -0.08 0.01 -0.04 1.21 1.15 1ae9A1 ILE 265 HG23 0.05 -0.03 -0.09 -0.04 0.93 0.82 1ae9A1 ILE 265 HD13 0.03 -0.00 -0.13 -0.04 0.88 0.74 1ae9A1 LEU 266 H 0.13 0.38 0.04 -0.55 8.37 8.37 1ae9A1 LEU 266 HA 0.11 0.07 0.73 -0.75 4.35 4.50 1ae9A1 LEU 266 HB2 0.19 0.23 0.21 -0.04 1.64 2.24 1ae9A1 LEU 266 HB3 0.13 -0.08 0.00 -0.04 1.64 1.65 1ae9A1 LEU 266 HG 0.15 -0.01 0.02 -0.04 1.64 1.77 1ae9A1 LEU 266 HD13 0.17 -0.06 0.12 -0.04 0.93 1.12 1ae9A1 LEU 266 HD23 0.19 0.04 -0.20 -0.04 0.89 0.89 1ae9A1 GLY 267 H 0.17 0.48 0.19 -0.55 8.43 8.72 1ae9A1 GLY 267 HA2 0.06 0.03 0.37 -0.51 4.01 3.97 1ae9A1 GLY 267 HA3 0.04 0.02 0.29 -0.51 4.01 3.86 1ae9A1 GLY 268 H 0.29 0.12 -0.19 -0.55 8.43 8.10 1ae9A1 GLY 268 HA2 0.11 0.20 0.82 -0.51 4.01 4.62 1ae9A1 GLY 268 HA3 0.11 -0.00 0.23 -0.51 4.01 3.83 1ae9A1 GLU 269 H 0.09 0.20 0.17 -0.55 8.60 8.51 1ae9A1 GLU 269 HA 0.25 0.06 0.54 -0.75 4.29 4.39 1ae9A1 THR 270 H 0.02 0.05 -0.10 -0.55 8.28 7.70 1ae9A1 THR 270 HA -0.18 0.16 0.79 -0.75 4.39 4.40 1ae9A1 THR 270 HB -0.14 0.12 0.07 -0.04 4.32 4.33 1ae9A1 THR 270 HG23 -0.07 -0.01 0.00 -0.04 1.22 1.10 1ae9A1 ILE 271 H -0.48 0.51 0.05 -0.55 8.25 7.77 1ae9A1 ILE 271 HA -1.01 0.05 0.24 -0.75 4.18 2.71 1ae9A1 ILE 271 HB -0.42 0.04 -0.05 -0.04 1.89 1.42 1ae9A1 ILE 271 HG12 -2.50 0.01 -0.20 -0.04 1.49 -1.25 1ae9A1 ILE 271 HG13 -0.96 -0.06 -0.42 -0.04 1.21 -0.27 1ae9A1 ILE 271 HG23 -0.41 -0.01 -0.19 -0.04 0.93 0.28 1ae9A1 ILE 271 HD13 -0.42 0.01 -0.20 -0.04 0.88 0.23 1ae9A1 ILE 272 H -0.18 0.21 -0.18 -0.55 8.25 7.55 1ae9A1 ILE 272 HA 0.00 0.09 0.63 -0.75 4.18 4.15 1ae9A1 ILE 272 HB -0.13 0.05 0.00 -0.04 1.89 1.77 1ae9A1 ILE 272 HG12 -0.06 0.03 -0.16 -0.04 1.49 1.26 1ae9A1 ILE 272 HG13 0.00 -0.07 -0.14 -0.04 1.21 0.97 1ae9A1 ILE 272 HG23 -0.13 -0.03 -0.17 -0.04 0.93 0.56 1ae9A1 ILE 272 HD13 0.08 0.04 -0.22 -0.04 0.88 0.74 1ae9A1 ALA 273 H -0.01 0.27 0.10 -0.55 8.40 8.21 1ae9A1 ALA 273 HA -0.18 0.13 0.50 -0.75 4.34 4.03 1ae9A1 ALA 273 HB3 0.01 0.01 -0.32 -0.04 1.41 1.06 1ae9A1 SER 274 H -0.15 0.59 0.11 -0.55 8.46 8.47 1ae9A1 SER 274 HA -0.05 0.07 0.56 -0.75 4.49 4.32 1ae9A1 SER 274 HB2 0.04 -0.06 0.16 -0.04 3.95 4.06 1ae9A1 SER 274 HB3 -0.18 0.11 0.04 -0.04 3.93 3.86 1ae9A1 THR 275 H 0.18 0.11 0.19 -0.55 8.28 8.20 1ae9A1 THR 275 HA 0.10 0.22 0.38 -0.75 4.39 4.34 1ae9A1 THR 275 HB 0.06 0.00 0.02 -0.04 4.32 4.37 1ae9A1 THR 275 HG23 0.04 0.03 0.12 -0.04 1.22 1.37 1ae9A1 ARG 276 H 0.04 -0.10 -0.45 -0.55 8.46 7.40 1ae9A1 ARG 276 HA 0.03 0.27 0.78 -0.75 4.34 4.66 1ae9A1 ARG 276 HB2 0.01 -0.08 0.03 -0.04 1.90 1.82 1ae9A1 ARG 276 HB3 0.02 0.06 0.15 -0.04 1.80 1.99 1ae9A1 ARG 276 HG2 0.03 0.10 -0.07 -0.04 1.67 1.69 1ae9A1 ARG 276 HG3 0.04 -0.14 -0.06 -0.04 1.67 1.46 1ae9A1 ARG 276 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.20 1ae9A1 ARG 276 HD3 0.02 -0.02 0.01 -0.04 3.22 3.18 1ae9A1 ARG 277 H 0.03 0.58 -0.38 -0.55 8.46 8.14 1ae9A1 ARG 277 HA 0.04 0.15 0.15 -0.75 4.34 3.92 1ae9A1 ARG 277 HB2 0.02 0.10 0.08 -0.04 1.90 2.06 1ae9A1 ARG 277 HB3 0.04 -0.09 0.16 -0.04 1.80 1.87 1ae9A1 ARG 277 HG2 0.05 0.33 -0.13 -0.04 1.67 1.88 1ae9A1 ARG 277 HG3 0.03 -0.11 -0.40 -0.04 1.67 1.15 1ae9A1 ARG 277 HD2 0.02 -0.11 -0.04 -0.04 3.22 3.05 1ae9A1 ARG 277 HD3 0.04 0.21 0.06 -0.04 3.22 3.48 1ae9A1 GLU 278 H -0.02 -0.13 -0.37 -0.55 8.60 7.54 1ae9A1 GLU 278 HA -0.02 0.19 0.59 -0.75 4.29 4.30 1ae9A1 GLU 278 HB2 -0.06 -0.07 -0.04 -0.04 2.09 1.88 1ae9A1 GLU 278 HB3 -0.04 0.07 0.09 -0.04 1.99 2.06 1ae9A1 GLU 278 HG2 -0.01 0.09 -0.05 -0.04 2.34 2.34 1ae9A1 GLU 278 HG3 -0.01 -0.07 -0.25 -0.04 2.34 1.97 1ae9A1 PRO 279 HA -0.12 0.19 0.52 -0.51 4.44 4.52 1ae9A1 PRO 279 HB2 -0.08 -0.04 -0.01 -0.04 2.28 2.11 1ae9A1 PRO 279 HB3 -0.08 0.16 0.15 -0.04 2.02 2.21 1ae9A1 PRO 279 HG2 -0.04 0.03 0.10 -0.04 2.03 2.08 1ae9A1 PRO 279 HG3 -0.04 0.04 0.13 -0.04 2.03 2.12 1ae9A1 PRO 279 HD2 -0.05 0.06 0.21 -0.04 3.68 3.86 1ae9A1 PRO 279 HD3 -0.03 0.16 0.29 -0.04 3.65 4.03 1ae9A1 LEU 280 H -0.21 0.29 0.18 -0.55 8.37 8.09 1ae9A1 LEU 280 HA -0.26 0.13 0.82 -0.75 4.35 4.28 1ae9A1 LEU 280 HB2 -0.43 0.05 -0.05 -0.04 1.64 1.17 1ae9A1 LEU 280 HB3 -0.56 -0.07 0.00 -0.04 1.64 0.97 1ae9A1 LEU 280 HG -0.54 0.06 -0.34 -0.04 1.64 0.78 1ae9A1 LEU 280 HD13 -1.35 0.01 -0.30 -0.04 0.93 -0.75 1ae9A1 LEU 280 HD23 -0.90 -0.01 -0.11 -0.04 0.89 -0.17 1ae9A1 SER 281 H -0.17 0.08 0.15 -0.55 8.46 7.98 1ae9A1 SER 281 HA -0.10 0.31 0.88 -0.75 4.49 4.83 1ae9A1 SER 281 HB2 -0.05 -0.01 0.13 -0.04 3.95 3.97 1ae9A1 SER 281 HB3 -0.06 0.17 0.03 -0.04 3.93 4.03 1ae9A1 SER 282 H -0.07 0.25 0.12 -0.55 8.46 8.22 1ae9A1 SER 282 HA -0.12 0.11 0.29 -0.75 4.49 4.00 1ae9A1 SER 282 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 1ae9A1 SER 282 HB3 -0.03 -0.02 -0.02 -0.04 3.93 3.82 1ae9A1 GLY 283 H -0.03 0.12 -0.16 -0.55 8.43 7.82 1ae9A1 GLY 283 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 1ae9A1 GLY 283 HA3 0.00 0.12 0.26 -0.51 4.01 3.88 1ae9A1 THR 284 H -0.02 0.09 -0.26 -0.55 8.28 7.55 1ae9A1 THR 284 HA 0.17 0.10 0.44 -0.75 4.39 4.35 1ae9A1 THR 284 HB -0.10 0.04 0.14 -0.04 4.32 4.36 1ae9A1 THR 284 HG23 0.24 0.02 -0.06 -0.04 1.22 1.37 1ae9A1 VAL 285 H -0.08 0.42 -0.15 -0.55 8.24 7.88 1ae9A1 VAL 285 HA 0.39 0.06 0.34 -0.75 4.13 4.16 1ae9A1 VAL 285 HB -0.32 0.03 0.09 -0.04 2.12 1.88 1ae9A1 VAL 285 HG13 -0.75 -0.00 -0.15 -0.04 0.97 0.03 1ae9A1 VAL 285 HG23 -0.36 0.05 -0.09 -0.04 0.95 0.51 1ae9A1 SER 286 H -0.03 0.60 -0.09 -0.55 8.46 8.40 1ae9A1 SER 286 HA 0.15 -0.06 0.42 -0.75 4.49 4.25 1ae9A1 SER 286 HB2 0.06 0.13 0.15 -0.04 3.95 4.25 1ae9A1 SER 286 HB3 0.11 -0.05 0.06 -0.04 3.93 4.01 1ae9A1 ARG 287 H 0.12 0.52 -0.21 -0.55 8.46 8.34 1ae9A1 ARG 287 HA 0.05 0.02 0.41 -0.75 4.34 4.07 1ae9A1 ARG 287 HB2 0.05 0.15 0.18 -0.04 1.90 2.23 1ae9A1 ARG 287 HB3 0.06 0.07 0.17 -0.04 1.80 2.06 1ae9A1 ARG 287 HG2 -0.18 0.01 -0.08 -0.04 1.67 1.37 1ae9A1 ARG 287 HG3 -0.04 -0.02 0.05 -0.04 1.67 1.62 1ae9A1 ARG 287 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.11 1ae9A1 ARG 287 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 1ae9A1 TYR 288 H 0.40 0.56 -0.05 -0.55 8.29 8.64 1ae9A1 TYR 288 HA 0.03 0.07 0.53 -0.75 4.56 4.44 1ae9A1 TYR 288 HB2 0.25 0.09 0.16 -0.04 3.06 3.51 1ae9A1 TYR 288 HB3 -0.17 -0.02 0.04 -0.04 2.98 2.79 1ae9A1 TYR 288 HD2 0.12 0.15 0.09 -0.04 7.15 7.48 1ae9A1 TYR 288 HE2 0.09 0.00 0.03 -0.04 6.85 6.94 1ae9A1 PHE 289 H 0.39 0.48 -0.18 -0.55 8.34 8.47 1ae9A1 PHE 289 HA 0.12 0.04 0.40 -0.75 4.62 4.43 1ae9A1 PHE 289 HB2 0.42 0.02 0.07 -0.04 3.15 3.63 1ae9A1 PHE 289 HB3 0.26 0.05 0.18 -0.04 3.06 3.50 1ae9A1 PHE 289 HD2 0.18 0.01 -0.16 -0.04 7.28 7.27 1ae9A1 PHE 289 HE2 -0.01 0.11 -0.28 -0.04 7.38 7.16 1ae9A1 PHE 289 HZ -0.00 0.01 -0.22 -0.04 7.32 7.06 1ae9A1 MET 290 H 0.25 0.60 -0.09 -0.55 8.47 8.68 1ae9A1 MET 290 HA 0.04 0.03 0.37 -0.75 4.52 4.21 1ae9A1 MET 290 HB2 0.14 -0.06 0.12 -0.04 2.15 2.32 1ae9A1 MET 290 HB3 0.07 0.15 0.21 -0.04 2.03 2.42 1ae9A1 MET 290 HG2 0.03 -0.01 0.02 -0.04 2.63 2.63 1ae9A1 MET 290 HG3 0.04 -0.04 -0.00 -0.04 2.56 2.52 1ae9A1 MET 290 HE3 -0.02 0.02 0.02 -0.04 2.10 2.09 1ae9A1 ARG 291 H -0.02 0.37 -0.29 -0.55 8.46 7.97 1ae9A1 ARG 291 HA -0.05 0.02 0.45 -0.75 4.34 4.01 1ae9A1 ARG 291 HB2 -0.07 0.11 0.17 -0.04 1.90 2.06 1ae9A1 ARG 291 HB3 -0.07 -0.01 0.02 -0.04 1.80 1.70 1ae9A1 ARG 291 HG2 -0.09 -0.04 0.03 -0.04 1.67 1.53 1ae9A1 ARG 291 HG3 -0.10 0.16 0.10 -0.04 1.67 1.78 1ae9A1 ARG 291 HD2 -0.42 -0.03 -0.01 -0.04 3.22 2.71 1ae9A1 ARG 291 HD3 -0.18 0.00 0.01 -0.04 3.22 3.00 1ae9A1 ALA 292 H -0.09 0.50 -0.10 -0.55 8.40 8.16 1ae9A1 ALA 292 HA -0.10 0.07 0.36 -0.75 4.34 3.92 1ae9A1 ALA 292 HB3 -0.18 0.03 0.02 -0.04 1.41 1.24 1ae9A1 ARG 293 H -0.28 0.58 -0.22 -0.55 8.46 7.98 1ae9A1 ARG 293 HA -0.16 -0.05 0.34 -0.75 4.34 3.72 1ae9A1 ARG 293 HB2 -0.46 0.01 0.04 -0.04 1.90 1.45 1ae9A1 ARG 293 HB3 -0.10 0.18 0.13 -0.04 1.80 1.96 1ae9A1 ARG 293 HG2 0.14 -0.01 -0.17 -0.04 1.67 1.59 1ae9A1 ARG 293 HG3 0.02 -0.08 -0.04 -0.04 1.67 1.52 1ae9A1 ARG 293 HD2 -0.23 -0.06 -0.07 -0.04 3.22 2.82 1ae9A1 ARG 293 HD3 -0.00 0.08 -0.05 -0.04 3.22 3.21 1ae9A1 LYS 294 H -0.05 0.48 -0.14 -0.55 8.42 8.15 1ae9A1 LYS 294 HA 0.02 0.02 0.45 -0.75 4.32 4.06 1ae9A1 LYS 294 HB2 -0.03 0.12 0.18 -0.04 1.87 2.11 1ae9A1 LYS 294 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1ae9A1 LYS 294 HG2 0.02 -0.04 0.05 -0.04 1.46 1.44 1ae9A1 LYS 294 HG3 -0.00 0.15 0.09 -0.04 1.46 1.66 1ae9A1 LYS 294 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 1ae9A1 LYS 294 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1ae9A1 LYS 294 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1ae9A1 LYS 294 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1ae9A1 ALA 295 H -0.05 0.49 -0.18 -0.55 8.40 8.12 1ae9A1 ALA 295 HA -0.03 -0.02 0.37 -0.75 4.34 3.91 1ae9A1 ALA 295 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 1ae9A1 SER 296 H -0.04 0.40 -0.35 -0.55 8.46 7.92 1ae9A1 SER 296 HA -0.03 0.03 0.46 -0.75 4.49 4.20 1ae9A1 SER 296 HB2 -0.02 -0.12 -0.10 -0.04 3.95 3.68 1ae9A1 SER 296 HB3 -0.04 0.04 -0.02 -0.04 3.93 3.87 1ae9A1 GLY 297 H -0.01 0.43 -0.25 -0.55 8.43 8.04 1ae9A1 GLY 297 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 1ae9A1 GLY 297 HA3 -0.03 0.05 0.45 -0.51 4.01 3.97 1ae9A1 LEU 298 H -0.04 0.08 -0.23 -0.55 8.37 7.63 1ae9A1 LEU 298 HA -0.18 0.04 0.43 -0.75 4.35 3.89 1ae9A1 LEU 298 HB2 -0.13 0.02 -0.01 -0.04 1.64 1.49 1ae9A1 LEU 298 HB3 -0.71 0.02 -0.03 -0.04 1.64 0.88 1ae9A1 LEU 298 HG -0.04 0.04 -0.09 -0.04 1.64 1.51 1ae9A1 LEU 298 HD13 0.11 -0.01 0.01 -0.04 0.93 1.00 1ae9A1 LEU 298 HD23 -0.11 -0.00 -0.01 -0.04 0.89 0.73 1ae9A1 SER 299 H -0.35 0.13 0.20 -0.55 8.46 7.90 1ae9A1 SER 299 HA -0.13 0.18 0.83 -0.75 4.49 4.61 1ae9A1 SER 299 HB2 -0.13 -0.06 0.06 -0.04 3.95 3.77 1ae9A1 SER 299 HB3 -0.07 0.01 0.04 -0.04 3.93 3.88 1ae9A1 PHE 300 H 0.09 0.25 0.15 -0.55 8.34 8.28 1ae9A1 PHE 300 HA 0.02 0.13 0.87 -0.75 4.62 4.88 1ae9A1 PHE 300 HB2 0.02 0.07 -0.11 -0.04 3.15 3.09 1ae9A1 PHE 300 HB3 0.03 0.05 -0.15 -0.04 3.06 2.95 1ae9A1 PHE 300 HD2 0.03 0.02 -0.08 -0.04 7.28 7.20 1ae9A1 PHE 300 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.26 1ae9A1 PHE 300 HZ 0.02 -0.03 -0.09 -0.04 7.32 7.18 1ae9A1 GLU 301 H 0.17 0.14 0.08 -0.55 8.60 8.44 1ae9A1 GLU 301 HA 0.07 0.08 0.70 -0.75 4.29 4.39 1ae9A1 GLY 302 H 0.07 0.14 0.11 -0.55 8.43 8.20 1ae9A1 GLY 302 HA2 0.04 -0.01 0.28 -0.51 4.01 3.82 1ae9A1 GLY 302 HA3 0.05 0.16 0.59 -0.51 4.01 4.30 1ae9A1 ASP 303 H 0.03 0.11 0.11 -0.55 8.40 8.10 1ae9A1 ASP 303 HA 0.03 0.08 0.41 -0.75 4.63 4.40 1ae9A1 ASP 303 HB2 0.01 -0.03 0.15 -0.04 2.71 2.80 1ae9A1 ASP 303 HB3 0.00 0.09 0.02 -0.04 2.70 2.77 1ae9A1 PRO 304 HA -0.48 0.06 0.31 -0.51 4.44 3.82 1ae9A1 PRO 304 HB2 -0.08 -0.02 -0.04 -0.04 2.28 2.09 1ae9A1 PRO 304 HB3 -0.26 0.06 0.02 -0.04 2.02 1.80 1ae9A1 PRO 304 HG2 0.07 0.02 0.05 -0.04 2.03 2.12 1ae9A1 PRO 304 HG3 0.17 0.06 0.05 -0.04 2.03 2.27 1ae9A1 PRO 304 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 1ae9A1 PRO 304 HD3 0.05 0.14 0.22 -0.04 3.65 4.02 1ae9A1 PRO 305 HA -0.07 0.08 0.44 -0.51 4.44 4.39 1ae9A1 PRO 305 HB2 -0.02 -0.05 -0.14 -0.04 2.28 2.03 1ae9A1 PRO 305 HB3 -0.11 0.18 -0.29 -0.04 2.02 1.76 1ae9A1 PRO 305 HG2 -0.29 -0.02 -0.05 -0.04 2.03 1.64 1ae9A1 PRO 305 HG3 -0.32 0.02 -0.10 -0.04 2.03 1.58 1ae9A1 PRO 305 HD2 -2.04 0.06 0.10 -0.04 3.68 1.76 1ae9A1 PRO 305 HD3 -0.91 0.16 0.02 -0.04 3.65 2.87 1ae9A1 THR 306 H 0.03 0.06 0.12 -0.55 8.28 7.94 1ae9A1 THR 306 HA 0.23 0.29 0.74 -0.75 4.39 4.89 1ae9A1 THR 306 HB 0.12 -0.10 0.18 -0.04 4.32 4.48 1ae9A1 THR 306 HG23 0.06 0.07 -0.05 -0.04 1.22 1.26 1ae9A1 PHE 307 H 0.12 0.19 0.14 -0.55 8.34 8.24 1ae9A1 PHE 307 HA -1.26 0.16 0.33 -0.75 4.62 3.10 1ae9A1 PHE 307 HB2 -0.21 0.07 0.10 -0.04 3.15 3.06 1ae9A1 PHE 307 HB3 -0.11 -0.06 0.05 -0.04 3.06 2.90 1ae9A1 PHE 307 HD2 -0.16 -0.03 -0.15 -0.04 7.28 6.90 1ae9A1 PHE 307 HE2 0.06 0.04 -0.14 -0.04 7.38 7.29 1ae9A1 PHE 307 HZ 0.06 0.19 -0.29 -0.04 7.32 7.23 1ae9A1 HIS 308 H 0.14 0.08 -0.24 -0.55 8.41 7.85 1ae9A1 HIS 308 HA 0.02 0.04 0.37 -0.75 4.63 4.30 1ae9A1 HIS 308 HB2 0.04 -0.03 0.09 -0.04 3.26 3.32 1ae9A1 HIS 308 HB3 0.00 0.04 0.02 -0.04 3.20 3.22 1ae9A1 HIS 308 HD2 0.03 -0.11 0.08 -0.04 6.97 6.92 1ae9A1 HIS 308 HE1 0.01 0.08 -0.05 -0.04 7.75 7.75 1ae9A1 GLU 309 H -0.09 0.39 -0.44 -0.55 8.60 7.91 1ae9A1 GLU 309 HA -0.16 0.05 0.40 -0.75 4.29 3.82 1ae9A1 GLU 309 HB2 -0.05 0.24 0.06 -0.04 2.09 2.29 1ae9A1 GLU 309 HB3 -0.04 -0.07 0.03 -0.04 1.99 1.87 1ae9A1 GLU 309 HG2 -0.02 0.23 0.07 -0.04 2.34 2.58 1ae9A1 GLU 309 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.37 1ae9A1 LEU 310 H -0.37 0.52 -0.52 -0.55 8.37 7.45 1ae9A1 LEU 310 HA -0.15 0.03 0.37 -0.75 4.35 3.84 1ae9A1 LEU 310 HB2 -0.61 0.13 0.03 -0.04 1.64 1.15 1ae9A1 LEU 310 HB3 -0.28 -0.01 -0.07 -0.04 1.64 1.23 1ae9A1 LEU 310 HG -0.67 0.01 -0.00 -0.04 1.64 0.94 1ae9A1 LEU 310 HD13 -1.12 0.01 0.00 -0.04 0.93 -0.22 1ae9A1 LEU 310 HD23 0.10 -0.00 -0.07 -0.04 0.89 0.88 1ae9A1 ARG 311 H -0.31 0.44 -0.24 -0.55 8.46 7.80 1ae9A1 ARG 311 HA -0.11 0.17 0.44 -0.75 4.34 4.09 1ae9A1 ARG 311 HB2 -0.17 -0.05 -0.03 -0.04 1.90 1.61 1ae9A1 ARG 311 HB3 -0.42 0.06 0.11 -0.04 1.80 1.51 1ae9A1 ARG 311 HG2 -0.08 -0.05 -0.15 -0.04 1.67 1.35 1ae9A1 ARG 311 HG3 -0.07 0.30 0.01 -0.04 1.67 1.87 1ae9A1 ARG 311 HD2 0.00 -0.04 -0.17 -0.04 3.22 2.96 1ae9A1 ARG 311 HD3 0.01 -0.13 -0.02 -0.04 3.22 3.04 1ae9A1 SER 312 H -0.21 0.19 -0.13 -0.55 8.46 7.77 1ae9A1 SER 312 HA -0.03 0.08 0.44 -0.75 4.49 4.23 1ae9A1 SER 312 HB2 -0.06 0.10 0.13 -0.04 3.95 4.08 1ae9A1 SER 312 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 1ae9A1 LEU 313 H -0.09 0.44 -0.17 -0.55 8.37 8.01 1ae9A1 LEU 313 HA -0.04 -0.00 0.44 -0.75 4.35 4.00 1ae9A1 LEU 313 HB2 -0.03 0.10 0.11 -0.04 1.64 1.78 1ae9A1 LEU 313 HB3 -0.08 0.10 0.12 -0.04 1.64 1.74 1ae9A1 LEU 313 HG -0.13 -0.01 -0.22 -0.04 1.64 1.24 1ae9A1 LEU 313 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 1ae9A1 LEU 313 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.64 1ae9A1 SER 314 H -0.08 0.51 -0.24 -0.55 8.46 8.11 1ae9A1 SER 314 HA -0.14 -0.03 0.40 -0.75 4.49 3.96 1ae9A1 SER 314 HB2 -0.04 0.06 0.29 -0.04 3.95 4.22 1ae9A1 SER 314 HB3 -0.00 0.16 0.23 -0.04 3.93 4.28 1ae9A1 ALA 315 H 0.00 0.46 -0.24 -0.55 8.40 8.08 1ae9A1 ALA 315 HA 0.13 0.01 0.44 -0.75 4.34 4.17 1ae9A1 ALA 315 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1ae9A1 ARG 316 H 0.01 0.60 -0.02 -0.55 8.46 8.50 1ae9A1 ARG 316 HA 0.03 0.01 0.43 -0.75 4.34 4.05 1ae9A1 ARG 316 HB2 -0.01 0.07 0.17 -0.04 1.90 2.08 1ae9A1 ARG 316 HB3 0.00 -0.06 0.05 -0.04 1.80 1.75 1ae9A1 ARG 316 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 1ae9A1 ARG 316 HG3 0.01 0.21 0.09 -0.04 1.67 1.94 1ae9A1 ARG 316 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1ae9A1 ARG 316 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1ae9A1 LEU 317 H -0.06 0.69 -0.09 -0.55 8.37 8.37 1ae9A1 LEU 317 HA -0.06 -0.00 0.51 -0.75 4.35 4.04 1ae9A1 LEU 317 HB2 -0.25 0.20 0.13 -0.04 1.64 1.67 1ae9A1 LEU 317 HB3 -0.22 -0.15 0.03 -0.04 1.64 1.27 1ae9A1 LEU 317 HG -0.11 0.22 0.04 -0.04 1.64 1.74 1ae9A1 LEU 317 HD13 -0.22 -0.03 -0.09 -0.04 0.93 0.55 1ae9A1 LEU 317 HD23 -0.09 -0.05 0.00 -0.04 0.89 0.72 1ae9A1 TYR 318 H 0.03 0.69 -0.05 -0.55 8.29 8.41 1ae9A1 TYR 318 HA 0.00 -0.01 0.57 -0.75 4.56 4.37 1ae9A1 TYR 318 HB2 0.11 0.22 0.19 -0.04 3.06 3.54 1ae9A1 TYR 318 HB3 0.31 -0.10 0.00 -0.04 2.98 3.14 1ae9A1 TYR 318 HD2 0.01 -0.04 -0.01 -0.04 7.15 7.07 1ae9A1 TYR 318 HE2 0.02 0.09 -0.05 -0.04 6.85 6.87 1ae9A1 GLU 319 H 0.13 0.59 -0.17 -0.55 8.60 8.60 1ae9A1 GLU 319 HA 0.12 -0.04 0.03 -0.75 4.29 3.65 1ae9A1 LYS 320 H 0.04 0.30 -0.36 -0.55 8.42 7.84 1ae9A1 LYS 320 HA 0.01 0.07 0.53 -0.75 4.32 4.19 1ae9A1 GLN 321 H 0.01 0.50 0.06 -0.55 8.47 8.49 1ae9A1 GLN 321 HA -0.02 0.01 0.42 -0.75 4.36 4.02 1ae9A1 GLN 321 HB2 -0.04 -0.10 0.18 -0.04 2.15 2.16 1ae9A1 GLN 321 HB3 0.04 0.03 0.20 -0.04 2.02 2.24 1ae9A1 GLN 321 HG2 -0.03 0.09 -0.16 -0.04 2.40 2.26 1ae9A1 GLN 321 HG3 -0.03 -0.04 0.10 -0.04 2.39 2.37 1ae9A1 GLN 321 HE21 0.10 0.41 0.16 -0.04 6.97 7.59 1ae9A1 GLN 321 HE22 0.01 0.04 0.04 -0.04 7.69 7.73 1ae9A1 ILE 322 H 0.03 0.52 -0.15 -0.55 8.25 8.10 1ae9A1 ILE 322 HA -0.08 0.17 0.99 -0.75 4.18 4.51 1ae9A1 ILE 322 HB -0.26 -0.07 0.25 -0.04 1.89 1.77 1ae9A1 ILE 322 HG12 -0.24 0.07 -0.08 -0.04 1.49 1.20 1ae9A1 ILE 322 HG13 -0.11 -0.14 -0.15 -0.04 1.21 0.76 1ae9A1 ILE 322 HG23 -0.34 -0.01 0.02 -0.04 0.93 0.56 1ae9A1 ILE 322 HD13 -1.08 0.04 0.04 -0.04 0.88 -0.16 1ae9A1 SER 323 H 0.08 0.32 0.25 -0.55 8.46 8.57 1ae9A1 SER 323 HA 0.05 0.28 0.53 -0.75 4.49 4.59 1ae9A1 SER 323 HB2 0.05 -0.16 0.19 -0.04 3.95 3.99 1ae9A1 SER 323 HB3 0.03 0.34 0.12 -0.04 3.93 4.38 1ae9A1 ASP 324 H 0.06 0.25 0.23 -0.55 8.40 8.39 1ae9A1 ASP 324 HA 0.09 0.08 0.51 -0.75 4.63 4.55 1ae9A1 LYS 325 H 0.07 0.07 -0.17 -0.55 8.42 7.84 1ae9A1 LYS 325 HA 0.08 0.13 0.41 -0.75 4.32 4.19 1ae9A1 PHE 326 H 0.18 0.05 -0.23 -0.55 8.34 7.79 1ae9A1 PHE 326 HA -0.07 0.10 0.44 -0.75 4.62 4.33 1ae9A1 PHE 326 HB2 -0.06 0.01 0.11 -0.04 3.15 3.16 1ae9A1 PHE 326 HB3 -0.04 0.04 0.17 -0.04 3.06 3.19 1ae9A1 PHE 326 HD2 -0.16 0.03 -0.04 -0.04 7.28 7.06 1ae9A1 PHE 326 HE2 -0.86 0.02 -0.05 -0.04 7.38 6.45 1ae9A1 PHE 326 HZ -0.38 -0.01 -0.01 -0.04 7.32 6.88 1ae9A1 ALA 327 H 0.20 0.44 -0.13 -0.55 8.40 8.37 1ae9A1 ALA 327 HA 0.01 0.05 0.37 -0.75 4.34 4.01 1ae9A1 ALA 327 HB3 0.14 -0.00 0.09 -0.04 1.41 1.60 1ae9A1 GLN 328 H 0.05 0.49 -0.13 -0.55 8.47 8.33 1ae9A1 GLN 328 HA -0.03 -0.02 0.38 -0.75 4.36 3.93 1ae9A1 GLN 328 HB2 0.08 0.08 0.14 -0.04 2.15 2.41 1ae9A1 GLN 328 HB3 0.08 0.04 0.05 -0.04 2.02 2.15 1ae9A1 GLN 328 HG2 0.08 0.19 0.13 -0.04 2.40 2.76 1ae9A1 GLN 328 HG3 0.08 -0.04 0.03 -0.04 2.39 2.42 1ae9A1 GLN 328 HE21 0.13 -0.03 -0.05 -0.04 6.97 6.99 1ae9A1 GLN 328 HE22 0.08 -0.02 -0.05 -0.04 7.69 7.66 1ae9A1 HIS 329 H 0.03 0.35 -0.38 -0.55 8.41 7.86 1ae9A1 HIS 329 HA -0.12 0.12 0.41 -0.75 4.63 4.28 1ae9A1 HIS 329 HB2 -0.20 0.15 0.28 -0.04 3.26 3.45 1ae9A1 HIS 329 HB3 -0.32 -0.03 0.04 -0.04 3.20 2.85 1ae9A1 HIS 329 HD2 -0.14 -0.00 -0.02 -0.04 6.97 6.77 1ae9A1 HIS 329 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.64 1ae9A1 LEU 330 H -0.35 0.60 0.03 -0.55 8.37 8.10 1ae9A1 LEU 330 HA -0.25 -0.00 0.39 -0.75 4.35 3.73 1ae9A1 LEU 330 HB2 -0.81 -0.02 0.09 -0.04 1.64 0.86 1ae9A1 LEU 330 HB3 -0.28 0.02 0.11 -0.04 1.64 1.44 1ae9A1 LEU 330 HG -0.12 0.16 -0.18 -0.04 1.64 1.46 1ae9A1 LEU 330 HD13 -0.20 -0.03 0.03 -0.04 0.93 0.69 1ae9A1 LEU 330 HD23 -0.15 -0.03 -0.20 -0.04 0.89 0.47 1ae9A1 LEU 331 H -0.19 0.62 -0.08 -0.55 8.37 8.17 1ae9A1 LEU 331 HA -0.16 0.09 0.39 -0.75 4.35 3.92 1ae9A1 LEU 331 HB2 -0.32 0.11 0.09 -0.04 1.64 1.48 1ae9A1 LEU 331 HB3 -0.70 -0.08 -0.08 -0.04 1.64 0.74 1ae9A1 LEU 331 HG -0.14 -0.02 0.06 -0.04 1.64 1.49 1ae9A1 LEU 331 HD13 -0.05 0.04 0.00 -0.04 0.93 0.88 1ae9A1 LEU 331 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.68 1ae9A1 GLY 332 H -0.21 0.32 -0.56 -0.55 8.43 7.43 1ae9A1 GLY 332 HA2 -0.15 0.09 0.24 -0.51 4.01 3.68 1ae9A1 GLY 332 HA3 -0.10 -0.05 0.64 -0.51 4.01 3.99 1ae9A1 HIS 333 H -0.13 0.56 0.07 -0.55 8.41 8.37 1ae9A1 HIS 333 HA -0.05 0.05 0.66 -0.75 4.63 4.54 1ae9A1 HIS 333 HB2 -0.03 -0.08 0.10 -0.04 3.26 3.21 1ae9A1 HIS 333 HB3 -0.02 0.01 0.04 -0.04 3.20 3.20 1ae9A1 HIS 333 HD2 -0.02 0.13 -0.34 -0.04 6.97 6.70 1ae9A1 HIS 333 HE1 0.01 -0.07 -0.06 -0.04 7.75 7.59 1ae9A1 PHE 342 HA 0.08 0.05 0.42 -0.75 4.62 4.41 1ae9A1 PHE 342 HB2 0.04 -0.06 0.13 -0.04 3.15 3.22 1ae9A1 PHE 342 HB3 0.06 -0.02 -0.07 -0.04 3.06 2.98 1ae9A1 PHE 342 HD2 0.03 -0.02 0.00 -0.04 7.28 7.25 1ae9A1 PHE 342 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 1ae9A1 PHE 342 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 1ae9A1 ARG 343 H 0.11 0.09 0.06 -0.55 8.46 8.17 1ae9A1 ARG 343 HA 0.10 0.05 0.46 -0.75 4.34 4.19 1ae9A1 ASP 344 H 0.14 0.27 0.33 -0.55 8.40 8.60 1ae9A1 ASP 344 HA 0.23 0.03 0.70 -0.75 4.63 4.84 1ae9A1 ASP 344 HB2 0.12 0.09 0.16 -0.04 2.71 3.03 1ae9A1 ASP 344 HB3 0.09 -0.05 0.19 -0.04 2.70 2.88 1ae9A1 ASP 345 H 0.32 0.57 0.19 -0.55 8.40 8.93 1ae9A1 ASP 345 HA 0.05 0.16 0.69 -0.75 4.63 4.78 1ae9A1 ASP 345 HB2 -0.00 -0.10 0.13 -0.04 2.71 2.69 1ae9A1 ASP 345 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 1ae9A1 ARG 346 H 0.04 0.14 0.06 -0.55 8.46 8.15 1ae9A1 ARG 346 HA 0.03 0.11 0.44 -0.75 4.34 4.17 1ae9A1 ARG 346 HB2 0.03 -0.02 0.21 -0.04 1.90 2.08 1ae9A1 ARG 346 HB3 0.02 0.02 0.16 -0.04 1.80 1.97 1ae9A1 ARG 346 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 1ae9A1 ARG 346 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 1ae9A1 ARG 346 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.22 1ae9A1 ARG 346 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1ae9A1 GLY 347 H 0.06 0.74 0.08 -0.55 8.43 8.76 1ae9A1 GLY 347 HA2 0.03 -0.01 0.33 -0.51 4.01 3.86 1ae9A1 GLY 347 HA3 0.03 0.16 0.83 -0.51 4.01 4.52 1ae9A1 ARG 348 H 0.09 0.11 -0.37 -0.55 8.46 7.73 1ae9A1 ARG 348 HA -0.03 0.10 0.50 -0.75 4.34 4.15 1ae9A1 ARG 348 HB2 0.18 -0.06 -0.07 -0.04 1.90 1.91 1ae9A1 ARG 348 HB3 -0.28 0.10 -0.09 -0.04 1.80 1.49 1ae9A1 ARG 348 HG2 -0.06 0.04 -0.04 -0.04 1.67 1.56 1ae9A1 ARG 348 HG3 0.03 -0.02 -0.05 -0.04 1.67 1.58 1ae9A1 ARG 348 HD2 -0.12 0.04 -0.06 -0.04 3.22 3.04 1ae9A1 ARG 348 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 1ae9A1 GLU 349 H -0.10 0.16 0.16 -0.55 8.60 8.27 1ae9A1 GLU 349 HA 0.16 0.11 0.79 -0.75 4.29 4.59 1ae9A1 GLU 349 HB2 0.07 0.02 0.01 -0.04 2.09 2.15 1ae9A1 GLU 349 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 1ae9A1 GLU 349 HG2 0.31 0.01 -0.36 -0.04 2.34 2.26 1ae9A1 GLU 349 HG3 0.27 0.05 -0.15 -0.04 2.34 2.46 1ae9A1 TRP 350 H 0.37 0.38 -0.14 -0.55 7.97 8.04 1ae9A1 TRP 350 HA -0.02 0.26 0.85 -0.75 4.62 4.96 1ae9A1 TRP 350 HB2 0.09 0.12 0.00 -0.04 3.23 3.41 1ae9A1 TRP 350 HB3 0.02 -0.03 -0.28 -0.04 3.23 2.90 1ae9A1 TRP 350 HD1 0.06 0.14 -0.10 -0.04 7.22 7.29 1ae9A1 TRP 350 HE1 0.00 -0.08 -0.18 -0.04 10.20 9.90 1ae9A1 TRP 350 HE3 0.05 0.01 -0.52 -0.04 7.59 7.10 1ae9A1 TRP 350 HZ2 0.02 -0.03 -0.14 -0.04 7.44 7.25 1ae9A1 TRP 350 HZ3 0.08 0.00 -0.31 -0.04 7.13 6.87 1ae9A1 TRP 350 HH2 0.08 -0.03 -0.29 -0.04 7.19 6.90 1ae9A1 ASP 351 H -0.02 0.74 0.25 -0.55 8.40 8.82 1ae9A1 ASP 351 HA -0.66 0.07 0.56 -0.75 4.63 3.85 1ae9A1 ASP 351 HB2 -0.37 0.01 -0.20 -0.04 2.71 2.11 1ae9A1 ASP 351 HB3 -0.18 0.02 0.09 -0.04 2.70 2.59 1ae9A1 LYS 352 H -0.15 0.21 0.23 -0.55 8.42 8.15 1ae9A1 LYS 352 HA -0.07 0.06 0.70 -0.75 4.32 4.26 1ae9A1 LYS 352 HB2 -0.05 -0.06 0.16 -0.04 1.87 1.87 1ae9A1 LYS 352 HB3 -0.01 0.00 0.10 -0.04 1.79 1.85 1ae9A1 LYS 352 HG2 -0.09 -0.03 -0.04 -0.04 1.46 1.25 1ae9A1 LYS 352 HG3 -0.10 0.13 0.01 -0.04 1.46 1.46 1ae9A1 LYS 352 HD2 -0.57 -0.00 -0.00 -0.04 1.69 1.08 1ae9A1 LYS 352 HD3 -0.20 -0.06 0.01 -0.04 1.68 1.39 1ae9A1 LYS 352 HE2 -0.29 -0.02 -0.02 -0.04 2.99 2.63 1ae9A1 LYS 352 HE3 -1.32 0.03 -0.03 -0.04 2.99 1.63 1ae9A1 ILE 353 H 0.07 0.59 0.38 -0.55 8.25 8.74 1ae9A1 ILE 353 HA 0.01 0.08 0.75 -0.75 4.18 4.26 1ae9A1 ILE 353 HB 0.03 -0.01 0.30 -0.04 1.89 2.17 1ae9A1 ILE 353 HG12 -0.03 0.05 -0.03 -0.04 1.49 1.45 1ae9A1 ILE 353 HG13 -0.12 -0.02 -0.04 -0.04 1.21 0.99 1ae9A1 ILE 353 HG23 -0.16 -0.01 -0.01 -0.04 0.93 0.71 1ae9A1 ILE 353 HD13 -0.07 0.02 -0.19 -0.04 0.88 0.60 1ae9A1 GLU 354 H 0.04 0.18 0.20 -0.55 8.60 8.48 1ae9A1 GLU 354 HA 0.11 0.19 0.98 -0.75 4.29 4.82 1ae9A1 GLU 354 HB2 0.04 0.01 -0.00 -0.04 2.09 2.10 1ae9A1 GLU 354 HB3 0.05 -0.08 0.05 -0.04 1.99 1.97 1ae9A1 GLU 354 HG2 0.08 0.05 -0.23 -0.04 2.34 2.20 1ae9A1 GLU 354 HG3 0.04 0.13 -0.19 -0.04 2.34 2.28 1ae9A1 ILE 355 H 0.05 0.14 0.07 -0.55 8.25 7.96 1ae9A1 ILE 355 HA -0.00 0.05 0.20 -0.75 4.18 3.66 1ae9A1 ILE 355 HB -0.07 0.03 0.10 -0.04 1.89 1.91 1ae9A1 ILE 355 HG12 0.07 -0.02 -0.50 -0.04 1.49 1.00 1ae9A1 ILE 355 HG13 -0.04 0.06 0.17 -0.04 1.21 1.36 1ae9A1 ILE 355 HG23 0.00 -0.00 -0.01 -0.04 0.93 0.88 1ae9A1 ILE 355 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80