============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 9 1.040 30.133 3.328 21.080 -99.200 -91.000 TRP6 9 1.020 28.117 2.667 22.133 -99.200 -91.000 HIS 19 0.900 17.283 12.539 29.808 -99.200 -91.000 HIS 28 0.900 14.901 5.722 38.761 -99.200 -91.000 TRP 29 1.040 9.617 7.497 37.363 -99.200 -91.000 TRP6 29 1.020 7.480 6.823 36.605 -99.200 -91.000 PHE 35 1.000 -0.136 8.608 42.642 -99.200 -91.000 PHE 59 1.000 -2.439 28.780 34.218 -99.200 -91.000 HIS 61 0.900 -2.248 23.077 43.168 -99.200 -91.000 PHE 62 1.000 -1.341 20.952 36.030 -99.200 -91.000 PHE 76 1.000 19.421 17.484 26.827 -99.200 -91.000 PHE 83 1.000 21.601 25.367 23.195 -99.200 -91.000 TYR 111 0.840 -0.044 6.318 30.807 -99.200 -91.000 PHE 144 1.000 -2.276 11.900 30.871 -99.200 -91.000 PHE 153 1.000 7.854 2.827 20.493 -99.200 -91.000 TYR 185 0.840 26.547 21.737 15.949 -99.200 -91.000 PHE 189 1.000 23.197 15.740 19.179 -99.200 -91.000 PHE 193 1.000 17.466 8.095 18.918 -99.200 -91.000 HIS 195 0.900 25.585 4.578 12.762 -99.200 -91.000 TYR 196 0.840 22.049 3.348 22.625 -99.200 -91.000 TYR 199 0.840 25.033 -1.420 22.029 -99.200 -91.000 HIS 202 0.900 14.921 -0.946 21.295 -99.200 -91.000 HIS 203 0.900 11.193 -9.806 18.652 -99.200 -91.000 HIS 206 0.900 9.763 -2.202 8.893 -99.200 -91.000 PHE 207 1.000 12.559 0.943 18.849 -99.200 -91.000 TRP 208 1.040 15.987 5.506 12.274 -99.200 -91.000 TRP6 208 1.020 16.508 6.817 14.172 -99.200 -91.000 HIS 225 0.900 2.923 25.134 25.569 -99.200 -91.000 PHE 229 1.000 2.334 31.437 26.907 -99.200 -91.000 HIS 231 0.900 -8.533 29.582 25.503 -99.200 -91.000 PHE 241 1.000 -0.421 33.189 32.174 -99.200 -91.000 PHE 245 1.000 3.587 29.099 31.475 -99.200 -91.000 PHE 249 1.000 6.569 27.463 26.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4aA1 LYS 211 HA -0.02 -0.05 0.20 -0.75 4.32 3.70 2j4aA1 LYS 211 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.94 2j4aA1 LYS 211 HB3 -0.01 0.00 0.04 -0.04 1.79 1.78 2j4aA1 LYS 211 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2j4aA1 LYS 211 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2j4aA1 LYS 211 HD2 0.00 0.04 0.04 -0.04 1.69 1.73 2j4aA1 LYS 211 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 2j4aA1 LYS 211 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 2j4aA1 LYS 211 HE3 0.03 -0.04 0.04 -0.04 2.99 2.98 2j4aA1 PRO 212 HA -0.13 0.01 0.49 -0.51 4.44 4.30 2j4aA1 PRO 212 HB2 -0.54 0.07 0.00 -0.04 2.28 1.77 2j4aA1 PRO 212 HB3 -0.17 -0.02 0.11 -0.04 2.02 1.89 2j4aA1 PRO 212 HG2 -0.34 -0.00 0.05 -0.04 2.03 1.70 2j4aA1 PRO 212 HG3 -0.10 -0.02 0.06 -0.04 2.03 1.93 2j4aA1 PRO 212 HD2 -0.04 0.04 0.17 -0.04 3.68 3.81 2j4aA1 PRO 212 HD3 -0.05 0.13 0.14 -0.04 3.65 3.82 2j4aA1 GLU 213 H -0.11 0.05 0.17 -0.55 8.60 8.16 2j4aA1 GLU 213 HA -0.05 0.30 0.78 -0.75 4.29 4.56 2j4aA1 GLU 213 HB2 0.06 -0.06 0.06 -0.04 2.09 2.11 2j4aA1 GLU 213 HB3 0.12 0.02 0.15 -0.04 1.99 2.24 2j4aA1 GLU 213 HG2 0.08 0.08 -0.16 -0.04 2.34 2.30 2j4aA1 GLU 213 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 2j4aA1 PRO 214 HA -0.11 -0.02 0.49 -0.51 4.44 4.30 2j4aA1 PRO 214 HB2 -1.17 -0.01 -0.07 -0.04 2.28 0.99 2j4aA1 PRO 214 HB3 -0.49 0.06 0.04 -0.04 2.02 1.58 2j4aA1 PRO 214 HG2 -2.01 0.02 0.05 -0.04 2.03 0.04 2j4aA1 PRO 214 HG3 -1.58 0.04 -0.01 -0.04 2.03 0.43 2j4aA1 PRO 214 HD2 -0.18 0.10 0.17 -0.04 3.68 3.73 2j4aA1 PRO 214 HD3 -0.20 0.21 -0.45 -0.04 3.65 3.17 2j4aA1 THR 215 H -0.05 0.05 0.19 -0.55 8.28 7.92 2j4aA1 THR 215 HA 0.03 0.21 0.51 -0.75 4.39 4.39 2j4aA1 THR 215 HB 0.03 -0.02 0.21 -0.04 4.32 4.50 2j4aA1 THR 215 HG23 0.02 0.06 0.09 -0.04 1.22 1.35 2j4aA1 ASP 216 H 0.10 0.20 0.19 -0.55 8.40 8.34 2j4aA1 ASP 216 HA 0.34 0.17 0.44 -0.75 4.63 4.83 2j4aA1 ASP 216 HB2 0.08 -0.02 0.13 -0.04 2.71 2.86 2j4aA1 ASP 216 HB3 0.10 0.05 0.06 -0.04 2.70 2.87 2j4aA1 GLU 217 H 0.06 0.07 -0.12 -0.55 8.60 8.06 2j4aA1 GLU 217 HA 0.05 0.16 0.51 -0.75 4.29 4.25 2j4aA1 GLU 217 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 2j4aA1 GLU 217 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 2j4aA1 GLU 217 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 2j4aA1 GLU 217 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 2j4aA1 GLU 218 H 0.00 0.04 -0.32 -0.55 8.60 7.77 2j4aA1 GLU 218 HA -0.04 0.10 0.49 -0.75 4.29 4.09 2j4aA1 GLU 218 HB2 -0.19 0.07 0.11 -0.04 2.09 2.04 2j4aA1 GLU 218 HB3 -0.14 0.06 0.10 -0.04 1.99 1.97 2j4aA1 GLU 218 HG2 -0.05 0.08 0.02 -0.04 2.34 2.35 2j4aA1 GLU 218 HG3 -0.01 -0.12 0.07 -0.04 2.34 2.23 2j4aA1 TRP 219 H 0.12 0.45 -0.26 -0.55 7.97 7.74 2j4aA1 TRP 219 HA 0.02 0.04 0.39 -0.75 4.62 4.32 2j4aA1 TRP 219 HB2 -0.00 0.10 0.11 -0.04 3.23 3.40 2j4aA1 TRP 219 HB3 -0.01 -0.01 -0.03 -0.04 3.23 3.14 2j4aA1 TRP 219 HD1 -0.02 -0.07 -0.23 -0.04 7.22 6.86 2j4aA1 TRP 219 HE1 -0.07 0.07 -0.04 -0.04 10.20 10.11 2j4aA1 TRP 219 HE3 0.01 -0.08 0.04 -0.04 7.59 7.52 2j4aA1 TRP 219 HZ2 -0.58 0.04 0.01 -0.04 7.44 6.87 2j4aA1 TRP 219 HZ3 0.15 -0.03 -0.00 -0.04 7.13 7.21 2j4aA1 TRP 219 HH2 -1.24 0.04 0.01 -0.04 7.19 5.96 2j4aA1 GLU 220 H 0.18 0.29 -0.37 -0.55 8.60 8.15 2j4aA1 GLU 220 HA 0.10 0.04 0.40 -0.75 4.29 4.08 2j4aA1 GLU 220 HB2 0.05 0.18 0.16 -0.04 2.09 2.45 2j4aA1 GLU 220 HB3 0.04 -0.02 0.03 -0.04 1.99 2.00 2j4aA1 GLU 220 HG2 0.11 0.29 0.18 -0.04 2.34 2.87 2j4aA1 GLU 220 HG3 0.05 -0.06 0.06 -0.04 2.34 2.35 2j4aA1 LEU 221 H 0.04 0.36 -0.18 -0.55 8.37 8.04 2j4aA1 LEU 221 HA 0.02 0.03 0.45 -0.75 4.35 4.09 2j4aA1 LEU 221 HB2 -0.05 0.02 0.13 -0.04 1.64 1.70 2j4aA1 LEU 221 HB3 -0.01 0.12 0.21 -0.04 1.64 1.91 2j4aA1 LEU 221 HG 0.10 -0.01 -0.16 -0.04 1.64 1.54 2j4aA1 LEU 221 HD13 -0.18 -0.01 0.03 -0.04 0.93 0.73 2j4aA1 LEU 221 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.45 2j4aA1 ILE 222 H 0.06 0.74 -0.05 -0.55 8.25 8.45 2j4aA1 ILE 222 HA 0.02 -0.02 0.35 -0.75 4.18 3.78 2j4aA1 ILE 222 HB 0.19 0.07 0.20 -0.04 1.89 2.31 2j4aA1 ILE 222 HG12 -0.11 -0.04 -0.02 -0.04 1.49 1.27 2j4aA1 ILE 222 HG13 -0.06 0.11 0.05 -0.04 1.21 1.27 2j4aA1 ILE 222 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 2j4aA1 ILE 222 HD13 -0.32 0.00 -0.08 -0.04 0.88 0.44 2j4aA1 LYS 223 H 0.15 0.73 -0.14 -0.55 8.42 8.61 2j4aA1 LYS 223 HA 0.09 -0.04 0.41 -0.75 4.32 4.03 2j4aA1 LYS 223 HB2 0.11 -0.00 0.12 -0.04 1.87 2.06 2j4aA1 LYS 223 HB3 0.08 0.14 0.18 -0.04 1.79 2.15 2j4aA1 LYS 223 HG2 0.04 0.01 -0.19 -0.04 1.46 1.28 2j4aA1 LYS 223 HG3 0.05 -0.05 0.04 -0.04 1.46 1.45 2j4aA1 LYS 223 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.65 2j4aA1 LYS 223 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 2j4aA1 LYS 223 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2j4aA1 LYS 223 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 2j4aA1 THR 224 H 0.06 0.48 -0.24 -0.55 8.28 8.03 2j4aA1 THR 224 HA 0.03 0.01 0.44 -0.75 4.39 4.12 2j4aA1 THR 224 HB 0.04 0.11 0.28 -0.04 4.32 4.71 2j4aA1 THR 224 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 2j4aA1 VAL 225 H 0.07 0.61 0.04 -0.55 8.24 8.42 2j4aA1 VAL 225 HA 0.00 0.08 0.37 -0.75 4.13 3.83 2j4aA1 VAL 225 HB 0.02 0.00 -0.11 -0.04 2.12 1.99 2j4aA1 VAL 225 HG13 0.09 0.01 0.00 -0.04 0.97 1.03 2j4aA1 VAL 225 HG23 0.02 0.04 0.01 -0.04 0.95 0.98 2j4aA1 THR 226 H 0.05 0.64 -0.14 -0.55 8.28 8.28 2j4aA1 THR 226 HA 0.11 0.03 0.41 -0.75 4.39 4.18 2j4aA1 THR 226 HB 0.06 0.09 0.13 -0.04 4.32 4.56 2j4aA1 THR 226 HG23 0.08 -0.03 -0.21 -0.04 1.22 1.02 2j4aA1 GLU 227 H 0.06 0.63 -0.06 -0.55 8.60 8.69 2j4aA1 GLU 227 HA 0.05 -0.05 0.40 -0.75 4.29 3.94 2j4aA1 GLU 227 HB2 0.03 0.14 0.13 -0.04 2.09 2.36 2j4aA1 GLU 227 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 2j4aA1 GLU 227 HG2 0.04 -0.11 0.06 -0.04 2.34 2.28 2j4aA1 GLU 227 HG3 0.05 0.42 0.21 -0.04 2.34 2.98 2j4aA1 ALA 228 H 0.07 0.49 -0.28 -0.55 8.40 8.13 2j4aA1 ALA 228 HA 0.05 0.01 0.37 -0.75 4.34 4.02 2j4aA1 ALA 228 HB3 -0.05 0.07 0.08 -0.04 1.41 1.47 2j4aA1 HIS 229 H 0.31 0.54 -0.18 -0.55 8.41 8.53 2j4aA1 HIS 229 HA 0.10 0.05 0.38 -0.75 4.63 4.40 2j4aA1 HIS 229 HB2 0.02 -0.01 0.12 -0.04 3.26 3.34 2j4aA1 HIS 229 HB3 0.04 0.11 0.25 -0.04 3.20 3.56 2j4aA1 HIS 229 HD2 -0.04 0.04 0.05 -0.04 6.97 6.98 2j4aA1 HIS 229 HE1 -0.19 0.03 -0.10 -0.04 7.75 7.44 2j4aA1 VAL 230 H 0.04 0.75 0.04 -0.55 8.24 8.52 2j4aA1 VAL 230 HA -0.26 -0.02 0.35 -0.75 4.13 3.44 2j4aA1 VAL 230 HB 0.01 0.08 0.14 -0.04 2.12 2.31 2j4aA1 VAL 230 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.78 2j4aA1 VAL 230 HG23 0.03 0.04 0.02 -0.04 0.95 0.99 2j4aA1 ALA 231 H 0.01 0.66 -0.28 -0.55 8.40 8.25 2j4aA1 ALA 231 HA -0.01 -0.04 0.39 -0.75 4.34 3.93 2j4aA1 ALA 231 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 2j4aA1 THR 232 H -0.02 0.46 -0.50 -0.55 8.28 7.67 2j4aA1 THR 232 HA -0.01 0.14 1.01 -0.75 4.39 4.78 2j4aA1 THR 232 HB 0.04 -0.02 0.21 -0.04 4.32 4.51 2j4aA1 THR 232 HG23 0.06 -0.02 -0.27 -0.04 1.22 0.96 2j4aA1 ASN 233 H -0.14 0.32 -0.13 -0.55 8.53 8.04 2j4aA1 ASN 233 HA -0.11 0.17 0.72 -0.75 4.76 4.79 2j4aA1 ASN 233 HB2 -0.71 0.12 -0.06 -0.04 2.88 2.19 2j4aA1 ASN 233 HB3 -0.32 -0.04 -0.00 -0.04 2.79 2.39 2j4aA1 ASN 233 HD21 -0.09 0.00 -0.05 -0.04 7.03 6.85 2j4aA1 ASN 233 HD22 -0.19 -0.04 -0.07 -0.04 7.74 7.39 2j4aA1 ALA 234 H -0.04 0.13 -0.39 -0.55 8.40 7.55 2j4aA1 ALA 234 HA -0.01 -0.05 0.25 -0.75 4.34 3.78 2j4aA1 ALA 234 HB3 -0.02 0.04 -0.07 -0.04 1.41 1.32 2j4aA1 GLN 235 H 0.01 0.12 -0.21 -0.55 8.47 7.84 2j4aA1 GLN 235 HA 0.16 0.24 0.75 -0.75 4.36 4.76 2j4aA1 GLN 235 HB2 0.28 -0.09 0.08 -0.04 2.15 2.37 2j4aA1 GLN 235 HB3 0.04 0.19 -0.24 -0.04 2.02 1.97 2j4aA1 GLN 235 HG2 -0.01 0.05 -0.12 -0.04 2.40 2.28 2j4aA1 GLN 235 HG3 0.12 -0.02 -0.08 -0.04 2.39 2.37 2j4aA1 GLN 235 HE21 0.09 -0.04 -0.02 -0.04 6.97 6.96 2j4aA1 GLN 235 HE22 0.24 -0.03 0.00 -0.04 7.69 7.86 2j4aA1 GLY 236 H 0.05 0.12 -0.13 -0.55 8.43 7.92 2j4aA1 GLY 236 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 2j4aA1 GLY 236 HA3 0.01 0.02 0.28 -0.51 4.01 3.82 2j4aA1 SER 237 H 0.05 0.14 -0.15 -0.55 8.46 7.96 2j4aA1 SER 237 HA 0.01 0.11 0.68 -0.75 4.49 4.54 2j4aA1 SER 237 HB2 0.02 -0.03 0.01 -0.04 3.95 3.90 2j4aA1 SER 237 HB3 0.04 0.04 0.13 -0.04 3.93 4.10 2j4aA1 HIS 238 H 0.07 0.22 -0.09 -0.55 8.41 8.07 2j4aA1 HIS 238 HA 0.16 0.03 0.26 -0.75 4.63 4.32 2j4aA1 HIS 238 HB2 -0.02 0.00 0.12 -0.04 3.26 3.32 2j4aA1 HIS 238 HB3 -0.12 -0.10 -0.03 -0.04 3.20 2.91 2j4aA1 HIS 238 HD2 0.01 -0.03 0.02 -0.04 6.97 6.93 2j4aA1 HIS 238 HE1 0.10 -0.00 0.04 -0.04 7.75 7.84 2j4aA1 TRP 239 H 0.50 0.18 0.16 -0.55 7.97 8.26 2j4aA1 TRP 239 HA -0.02 0.25 0.42 -0.75 4.62 4.51 2j4aA1 TRP 239 HB2 -0.07 -0.02 -0.04 -0.04 3.23 3.05 2j4aA1 TRP 239 HB3 -0.06 0.10 0.17 -0.04 3.23 3.40 2j4aA1 TRP 239 HD1 -0.26 -0.02 0.10 -0.04 7.22 7.00 2j4aA1 TRP 239 HE1 -0.23 0.03 0.01 -0.04 10.20 9.96 2j4aA1 TRP 239 HE3 -0.08 -0.05 -0.22 -0.04 7.59 7.19 2j4aA1 TRP 239 HZ2 -0.05 0.05 0.01 -0.04 7.44 7.41 2j4aA1 TRP 239 HZ3 -0.06 -0.00 -0.16 -0.04 7.13 6.86 2j4aA1 TRP 239 HH2 -0.04 0.11 -0.24 -0.04 7.19 6.98 2j4aA1 LYS 240 H -1.32 0.08 -0.18 -0.55 8.42 6.44 2j4aA1 LYS 240 HA -0.64 0.04 0.30 -0.75 4.32 3.28 2j4aA1 LYS 240 HB2 -0.48 -0.02 0.01 -0.04 1.87 1.34 2j4aA1 LYS 240 HB3 -0.42 0.01 -0.00 -0.04 1.79 1.34 2j4aA1 LYS 240 HG2 -1.97 -0.04 0.03 -0.04 1.46 -0.57 2j4aA1 LYS 240 HG3 -0.67 0.01 0.01 -0.04 1.46 0.76 2j4aA1 LYS 240 HD2 -1.63 0.00 -0.03 -0.04 1.69 -0.01 2j4aA1 LYS 240 HD3 -1.64 0.07 -0.03 -0.04 1.68 0.04 2j4aA1 LYS 240 HE2 -0.34 0.01 0.01 -0.04 2.99 2.63 2j4aA1 LYS 240 HE3 -0.26 -0.05 -0.01 -0.04 2.99 2.63 2j4aA1 GLN 241 H -0.16 0.30 -0.28 -0.55 8.47 7.79 2j4aA1 GLN 241 HA -0.05 0.10 0.64 -0.75 4.36 4.30 2j4aA1 GLN 241 HB2 -0.02 0.11 0.03 -0.04 2.15 2.22 2j4aA1 GLN 241 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.91 2j4aA1 GLN 241 HG2 -0.05 -0.01 -0.05 -0.04 2.40 2.25 2j4aA1 GLN 241 HG3 -0.10 -0.10 -0.06 -0.04 2.39 2.08 2j4aA1 GLN 241 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 2j4aA1 GLN 241 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 2j4aA1 LYS 242 H 0.00 0.25 -0.04 -0.55 8.42 8.08 2j4aA1 LYS 242 HA 0.01 0.01 0.47 -0.75 4.32 4.06 2j4aA1 LYS 242 HB2 0.04 -0.08 0.01 -0.04 1.87 1.80 2j4aA1 LYS 242 HB3 0.07 0.08 0.04 -0.04 1.79 1.94 2j4aA1 LYS 242 HG2 0.04 -0.03 0.00 -0.04 1.46 1.44 2j4aA1 LYS 242 HG3 0.03 0.05 -0.09 -0.04 1.46 1.42 2j4aA1 LYS 242 HD2 0.02 0.03 0.15 -0.04 1.69 1.84 2j4aA1 LYS 242 HD3 0.02 -0.08 0.03 -0.04 1.68 1.61 2j4aA1 LYS 242 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 2j4aA1 LYS 242 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2j4aA1 ARG 243 H -0.00 0.53 -0.22 -0.55 8.46 8.22 2j4aA1 ARG 243 HA -0.03 0.09 0.27 -0.75 4.34 3.90 2j4aA1 ARG 243 HB2 -0.23 -0.13 -0.30 -0.04 1.90 1.20 2j4aA1 ARG 243 HB3 0.05 -0.01 -0.21 -0.04 1.80 1.58 2j4aA1 ARG 243 HG2 -0.09 0.25 -0.12 -0.04 1.67 1.68 2j4aA1 ARG 243 HG3 -0.31 -0.08 -0.27 -0.04 1.67 0.98 2j4aA1 ARG 243 HD2 -0.45 -0.11 -0.22 -0.04 3.22 2.39 2j4aA1 ARG 243 HD3 0.09 -0.05 -0.23 -0.04 3.22 2.98 2j4aA1 LYS 244 H -0.10 0.62 0.30 -0.55 8.42 8.69 2j4aA1 LYS 244 HA 0.02 0.12 0.81 -0.75 4.32 4.52 2j4aA1 LYS 244 HB2 -0.01 0.15 0.21 -0.04 1.87 2.17 2j4aA1 LYS 244 HB3 0.02 -0.06 -0.06 -0.04 1.79 1.65 2j4aA1 LYS 244 HG2 0.02 -0.08 0.02 -0.04 1.46 1.39 2j4aA1 LYS 244 HG3 0.05 -0.04 0.08 -0.04 1.46 1.51 2j4aA1 LYS 244 HD2 0.01 0.20 -0.30 -0.04 1.69 1.56 2j4aA1 LYS 244 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 2j4aA1 LYS 244 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.94 2j4aA1 LYS 244 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2j4aA1 PHE 245 H 0.31 0.15 0.10 -0.55 8.34 8.35 2j4aA1 PHE 245 HA 0.04 0.13 0.84 -0.75 4.62 4.87 2j4aA1 PHE 245 HB2 0.01 -0.05 0.09 -0.04 3.15 3.16 2j4aA1 PHE 245 HB3 0.03 0.07 -0.04 -0.04 3.06 3.07 2j4aA1 PHE 245 HD2 0.03 0.01 -0.06 -0.04 7.28 7.22 2j4aA1 PHE 245 HE2 0.02 0.02 -0.10 -0.04 7.38 7.27 2j4aA1 PHE 245 HZ 0.01 -0.00 -0.09 -0.04 7.32 7.20 2j4aA1 LEU 246 H 0.07 0.51 0.27 -0.55 8.37 8.68 2j4aA1 LEU 246 HA -0.03 0.05 0.43 -0.75 4.35 4.05 2j4aA1 LEU 246 HB2 -0.01 0.00 0.07 -0.04 1.64 1.67 2j4aA1 LEU 246 HB3 0.04 -0.05 0.16 -0.04 1.64 1.74 2j4aA1 LEU 246 HG -0.16 0.09 -0.12 -0.04 1.64 1.41 2j4aA1 LEU 246 HD13 -0.35 -0.00 0.01 -0.04 0.93 0.55 2j4aA1 LEU 246 HD23 -0.18 -0.03 -0.06 -0.04 0.89 0.57 2j4aA1 PRO 247 HA 0.02 0.02 0.42 -0.51 4.44 4.39 2j4aA1 PRO 247 HB2 -0.05 -0.11 0.12 -0.04 2.28 2.21 2j4aA1 PRO 247 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 2j4aA1 PRO 247 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 2j4aA1 PRO 247 HG3 0.01 0.10 0.16 -0.04 2.03 2.25 2j4aA1 PRO 247 HD2 -0.11 0.03 0.20 -0.04 3.68 3.75 2j4aA1 PRO 247 HD3 -0.02 0.22 0.28 -0.04 3.65 4.10 2j4aA1 GLU 248 H 0.01 0.13 0.18 -0.55 8.60 8.38 2j4aA1 GLU 248 HA 0.02 0.14 0.37 -0.75 4.29 4.07 2j4aA1 GLU 248 HB2 0.01 0.03 0.14 -0.04 2.09 2.22 2j4aA1 GLU 248 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 2j4aA1 GLU 248 HG2 0.00 0.01 -0.07 -0.04 2.34 2.24 2j4aA1 GLU 248 HG3 0.01 -0.00 0.06 -0.04 2.34 2.36 2j4aA1 ASP 249 H -0.01 -0.02 -0.44 -0.55 8.40 7.38 2j4aA1 ASP 249 HA -0.01 0.06 0.33 -0.75 4.63 4.26 2j4aA1 ASP 249 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.69 2j4aA1 ASP 249 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.62 2j4aA1 ILE 250 H -0.05 0.34 -0.27 -0.55 8.25 7.72 2j4aA1 ILE 250 HA -0.04 -0.04 0.47 -0.75 4.18 3.80 2j4aA1 ILE 250 HB -0.15 0.20 0.05 -0.04 1.89 1.94 2j4aA1 ILE 250 HG12 -0.11 -0.03 -0.04 -0.04 1.49 1.26 2j4aA1 ILE 250 HG13 -0.10 -0.08 0.01 -0.04 1.21 0.99 2j4aA1 ILE 250 HG23 -0.25 -0.03 -0.19 -0.04 0.93 0.42 2j4aA1 ILE 250 HD13 -0.50 0.01 0.00 -0.04 0.88 0.35 2j4aA1 GLY 251 H -0.00 0.10 0.16 -0.55 8.43 8.14 2j4aA1 GLY 251 HA2 0.04 -0.07 0.31 -0.51 4.01 3.78 2j4aA1 GLY 251 HA3 0.04 0.12 0.65 -0.51 4.01 4.31 2j4aA1 GLN 252 H 0.00 0.37 -0.38 -0.55 8.47 7.92 2j4aA1 GLN 252 HA 0.01 0.01 0.54 -0.75 4.36 4.17 2j4aA1 GLN 252 HB2 0.00 0.23 0.01 -0.04 2.15 2.35 2j4aA1 GLN 252 HB3 0.00 0.12 0.15 -0.04 2.02 2.25 2j4aA1 GLN 252 HG2 0.00 0.01 -0.32 -0.04 2.40 2.05 2j4aA1 GLN 252 HG3 0.00 -0.05 -0.04 -0.04 2.39 2.27 2j4aA1 GLN 252 HE21 -0.00 -0.06 -0.06 -0.04 6.97 6.81 2j4aA1 GLN 252 HE22 0.00 0.01 -0.10 -0.04 7.69 7.57 2j4aA1 ALA 253 H 0.01 0.13 0.13 -0.55 8.40 8.12 2j4aA1 ALA 253 HA 0.01 0.10 0.50 -0.75 4.34 4.20 2j4aA1 ALA 253 HB3 0.01 0.02 -0.00 -0.04 1.41 1.39 2j4aA1 PRO 254 HA 0.00 0.10 0.45 -0.51 4.44 4.48 2j4aA1 PRO 254 HB2 0.00 0.00 0.02 -0.04 2.28 2.26 2j4aA1 PRO 254 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2j4aA1 PRO 254 HG2 0.01 -0.06 0.12 -0.04 2.03 2.06 2j4aA1 PRO 254 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2j4aA1 PRO 254 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 2j4aA1 PRO 254 HD3 0.01 0.24 0.25 -0.04 3.65 4.11 2j4aA1 ILE 255 H 0.01 0.18 -0.11 -0.55 8.25 7.77 2j4aA1 ILE 255 HA 0.00 0.16 0.92 -0.75 4.18 4.51 2j4aA1 ILE 255 HB 0.00 0.03 0.14 -0.04 1.89 2.02 2j4aA1 ILE 255 HG12 0.00 -0.04 -0.07 -0.04 1.49 1.34 2j4aA1 ILE 255 HG13 0.00 0.03 -0.02 -0.04 1.21 1.18 2j4aA1 ILE 255 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 2j4aA1 ILE 255 HD13 0.00 0.06 -0.16 -0.04 0.88 0.73 2j4aA1 VAL 256 H 0.00 0.23 0.06 -0.55 8.24 7.98 2j4aA1 VAL 256 HA 0.00 0.11 0.30 -0.75 4.13 3.78 2j4aA1 VAL 256 HB 0.00 -0.06 0.12 -0.04 2.12 2.14 2j4aA1 VAL 256 HG13 0.00 0.01 -0.15 -0.04 0.97 0.78 2j4aA1 VAL 256 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 2j4aA1 ASN 257 H 0.00 0.02 -0.19 -0.55 8.53 7.82 2j4aA1 ASN 257 HA 0.00 0.19 0.56 -0.75 4.76 4.76 2j4aA1 ASN 257 HB2 0.00 -0.03 0.02 -0.04 2.88 2.83 2j4aA1 ASN 257 HB3 0.00 0.02 0.11 -0.04 2.79 2.88 2j4aA1 ASN 257 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2j4aA1 ASN 257 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2j4aA1 ALA 258 H 0.00 0.34 -0.46 -0.55 8.40 7.74 2j4aA1 ALA 258 HA 0.00 0.08 0.60 -0.75 4.34 4.27 2j4aA1 ALA 258 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 2j4aA1 PRO 259 HA 0.00 -0.00 0.44 -0.51 4.44 4.37 2j4aA1 PRO 259 HB2 0.00 0.00 0.03 -0.04 2.28 2.28 2j4aA1 PRO 259 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 2j4aA1 PRO 259 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 2j4aA1 PRO 259 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2j4aA1 PRO 259 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2j4aA1 PRO 259 HD3 0.00 0.26 0.31 -0.04 3.65 4.19 2j4aA1 GLU 260 H 0.00 0.07 0.19 -0.55 8.60 8.33 2j4aA1 GLU 260 HA 0.01 0.13 0.50 -0.75 4.29 4.18 2j4aA1 GLU 260 HB2 0.01 -0.04 0.12 -0.04 2.09 2.13 2j4aA1 GLU 260 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 2j4aA1 GLU 260 HG2 0.01 0.07 0.04 -0.04 2.34 2.41 2j4aA1 GLU 260 HG3 0.00 -0.02 0.13 -0.04 2.34 2.41 2j4aA1 GLY 261 H 0.00 -0.04 -0.01 -0.55 8.43 7.84 2j4aA1 GLY 261 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 2j4aA1 GLY 261 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 2j4aA1 GLY 262 H 0.03 0.09 0.14 -0.55 8.43 8.14 2j4aA1 GLY 262 HA2 0.03 0.19 0.85 -0.51 4.01 4.57 2j4aA1 GLY 262 HA3 0.01 -0.03 0.37 -0.51 4.01 3.84 2j4aA1 LYS 263 H 0.05 0.32 -0.11 -0.55 8.42 8.13 2j4aA1 LYS 263 HA 0.04 0.05 0.43 -0.75 4.32 4.09 2j4aA1 LYS 263 HB2 0.03 0.11 0.04 -0.04 1.87 2.01 2j4aA1 LYS 263 HB3 0.01 -0.04 0.05 -0.04 1.79 1.78 2j4aA1 LYS 263 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 2j4aA1 LYS 263 HG3 0.03 -0.16 0.01 -0.04 1.46 1.31 2j4aA1 LYS 263 HD2 0.02 0.18 -0.03 -0.04 1.69 1.81 2j4aA1 LYS 263 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2j4aA1 LYS 263 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2j4aA1 LYS 263 HE3 0.02 -0.11 -0.10 -0.04 2.99 2.75 2j4aA1 VAL 264 H -0.03 0.16 0.16 -0.55 8.24 7.99 2j4aA1 VAL 264 HA 0.04 0.37 1.03 -0.75 4.13 4.81 2j4aA1 VAL 264 HB -0.15 -0.02 -0.00 -0.04 2.12 1.91 2j4aA1 VAL 264 HG13 -0.11 -0.02 -0.38 -0.04 0.97 0.41 2j4aA1 VAL 264 HG23 -0.09 0.02 -0.16 -0.04 0.95 0.68 2j4aA1 ASP 265 H 0.08 0.77 0.17 -0.55 8.40 8.87 2j4aA1 ASP 265 HA 0.04 0.05 0.56 -0.75 4.63 4.53 2j4aA1 ASP 265 HB2 0.06 0.14 0.02 -0.04 2.71 2.88 2j4aA1 ASP 265 HB3 0.11 -0.01 0.02 -0.04 2.70 2.78 2j4aA1 LEU 266 H 0.03 0.24 0.25 -0.55 8.37 8.34 2j4aA1 LEU 266 HA 0.10 0.16 0.38 -0.75 4.35 4.25 2j4aA1 LEU 266 HB2 0.03 -0.06 0.13 -0.04 1.64 1.71 2j4aA1 LEU 266 HB3 0.05 0.01 0.08 -0.04 1.64 1.74 2j4aA1 LEU 266 HG -0.01 0.10 0.17 -0.04 1.64 1.86 2j4aA1 LEU 266 HD13 -0.00 0.00 0.09 -0.04 0.93 0.98 2j4aA1 LEU 266 HD23 -0.11 0.04 -0.01 -0.04 0.89 0.77 2j4aA1 GLU 267 H 0.06 0.08 -0.12 -0.55 8.60 8.07 2j4aA1 GLU 267 HA 0.07 0.14 0.49 -0.75 4.29 4.24 2j4aA1 GLU 267 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 2j4aA1 GLU 267 HB3 0.04 -0.07 0.06 -0.04 1.99 1.98 2j4aA1 GLU 267 HG2 0.19 0.01 -0.07 -0.04 2.34 2.42 2j4aA1 GLU 267 HG3 0.09 0.04 0.03 -0.04 2.34 2.46 2j4aA1 ALA 268 H 0.06 0.05 -0.18 -0.55 8.40 7.78 2j4aA1 ALA 268 HA -0.18 0.04 0.38 -0.75 4.34 3.82 2j4aA1 ALA 268 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 2j4aA1 PHE 269 H 0.24 0.59 -0.08 -0.55 8.34 8.54 2j4aA1 PHE 269 HA 0.21 0.13 0.43 -0.75 4.62 4.64 2j4aA1 PHE 269 HB2 0.05 0.12 0.05 -0.04 3.15 3.33 2j4aA1 PHE 269 HB3 -0.00 0.01 0.11 -0.04 3.06 3.14 2j4aA1 PHE 269 HD2 -0.02 0.14 0.01 -0.04 7.28 7.37 2j4aA1 PHE 269 HE2 -0.28 -0.01 -0.12 -0.04 7.38 6.93 2j4aA1 PHE 269 HZ -0.90 0.00 -0.13 -0.04 7.32 6.25 2j4aA1 SER 270 H 0.10 0.40 -0.38 -0.55 8.46 8.03 2j4aA1 SER 270 HA -0.14 0.06 0.45 -0.75 4.49 4.11 2j4aA1 SER 270 HB2 0.02 0.07 0.18 -0.04 3.95 4.17 2j4aA1 SER 270 HB3 -0.06 0.10 0.20 -0.04 3.93 4.13 2j4aA1 HIS 271 H -0.03 0.43 -0.09 -0.55 8.41 8.17 2j4aA1 HIS 271 HA -0.16 0.02 0.50 -0.75 4.63 4.24 2j4aA1 HIS 271 HB2 -0.50 0.13 0.16 -0.04 3.26 3.01 2j4aA1 HIS 271 HB3 -0.30 -0.05 0.01 -0.04 3.20 2.81 2j4aA1 HIS 271 HD2 -0.10 -0.00 0.02 -0.04 6.97 6.85 2j4aA1 HIS 271 HE1 -0.06 -0.07 -0.02 -0.04 7.75 7.56 2j4aA1 PHE 272 H -0.28 0.51 -0.20 -0.55 8.34 7.83 2j4aA1 PHE 272 HA -0.10 0.00 0.51 -0.75 4.62 4.28 2j4aA1 PHE 272 HB2 -0.25 0.20 0.13 -0.04 3.15 3.19 2j4aA1 PHE 272 HB3 -0.18 -0.05 -0.03 -0.04 3.06 2.76 2j4aA1 PHE 272 HD2 -0.00 0.06 -0.12 -0.04 7.28 7.17 2j4aA1 PHE 272 HE2 0.04 0.02 -0.11 -0.04 7.38 7.28 2j4aA1 PHE 272 HZ 0.05 -0.13 -0.33 -0.04 7.32 6.87 2j4aA1 THR 273 H -0.38 0.62 0.00 -0.55 8.28 7.98 2j4aA1 THR 273 HA -0.53 -0.01 0.49 -0.75 4.39 3.59 2j4aA1 THR 273 HB -0.43 -0.07 0.18 -0.04 4.32 3.96 2j4aA1 THR 273 HG23 -1.23 0.04 0.07 -0.04 1.22 0.05 2j4aA1 LYS 274 H -0.17 0.27 -0.52 -0.55 8.42 7.44 2j4aA1 LYS 274 HA -0.10 0.04 0.51 -0.75 4.32 4.02 2j4aA1 LYS 274 HB2 -0.14 0.09 0.14 -0.04 1.87 1.92 2j4aA1 LYS 274 HB3 -0.11 0.18 0.19 -0.04 1.79 2.00 2j4aA1 LYS 274 HG2 -0.06 -0.01 -0.14 -0.04 1.46 1.21 2j4aA1 LYS 274 HG3 -0.07 -0.05 0.05 -0.04 1.46 1.35 2j4aA1 LYS 274 HD2 -0.11 -0.02 0.01 -0.04 1.69 1.53 2j4aA1 LYS 274 HD3 -0.16 0.01 0.02 -0.04 1.68 1.51 2j4aA1 LYS 274 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 2j4aA1 LYS 274 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.84 2j4aA1 ILE 275 H -0.05 0.36 -0.07 -0.55 8.25 7.94 2j4aA1 ILE 275 HA -0.03 0.11 0.59 -0.75 4.18 4.11 2j4aA1 ILE 275 HB 0.00 -0.06 0.03 -0.04 1.89 1.83 2j4aA1 ILE 275 HG12 0.06 0.15 0.22 -0.04 1.49 1.88 2j4aA1 ILE 275 HG13 0.03 0.02 -0.18 -0.04 1.21 1.04 2j4aA1 ILE 275 HG23 0.00 0.03 0.01 -0.04 0.93 0.93 2j4aA1 ILE 275 HD13 0.14 -0.04 -0.05 -0.04 0.88 0.90 2j4aA1 ILE 276 H -0.10 0.43 -0.22 -0.55 8.25 7.82 2j4aA1 ILE 276 HA -0.03 0.01 0.37 -0.75 4.18 3.78 2j4aA1 ILE 276 HB -0.17 0.21 0.10 -0.04 1.89 1.99 2j4aA1 ILE 276 HG12 0.08 -0.09 -0.04 -0.04 1.49 1.40 2j4aA1 ILE 276 HG13 -0.00 -0.04 0.02 -0.04 1.21 1.15 2j4aA1 ILE 276 HG23 -0.35 0.04 -0.05 -0.04 0.93 0.52 2j4aA1 ILE 276 HD13 0.09 0.01 -0.07 -0.04 0.88 0.87 2j4aA1 THR 277 H -0.05 0.34 -0.29 -0.55 8.28 7.73 2j4aA1 THR 277 HA 0.03 0.01 0.41 -0.75 4.39 4.08 2j4aA1 THR 277 HB 0.02 -0.06 0.01 -0.04 4.32 4.25 2j4aA1 THR 277 HG23 0.03 0.01 0.05 -0.04 1.22 1.27 2j4aA1 PRO 278 HA -0.00 0.04 0.48 -0.51 4.44 4.45 2j4aA1 PRO 278 HB2 -0.01 0.10 -0.01 -0.04 2.28 2.32 2j4aA1 PRO 278 HB3 -0.01 0.00 0.08 -0.04 2.02 2.06 2j4aA1 PRO 278 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 2j4aA1 PRO 278 HG3 -0.01 -0.02 0.03 -0.04 2.03 1.99 2j4aA1 PRO 278 HD2 -0.02 0.35 -0.12 -0.04 3.68 3.85 2j4aA1 PRO 278 HD3 -0.02 0.10 0.08 -0.04 3.65 3.77 2j4aA1 ALA 279 H -0.01 0.33 -0.48 -0.55 8.40 7.69 2j4aA1 ALA 279 HA -0.02 0.08 0.51 -0.75 4.34 4.15 2j4aA1 ALA 279 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 2j4aA1 ILE 280 H 0.00 0.52 -0.05 -0.55 8.25 8.17 2j4aA1 ILE 280 HA -0.01 0.04 0.41 -0.75 4.18 3.86 2j4aA1 ILE 280 HB 0.02 0.09 0.16 -0.04 1.89 2.12 2j4aA1 ILE 280 HG12 0.05 -0.04 -0.03 -0.04 1.49 1.44 2j4aA1 ILE 280 HG13 0.08 0.21 0.04 -0.04 1.21 1.50 2j4aA1 ILE 280 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 2j4aA1 ILE 280 HD13 0.20 -0.02 -0.15 -0.04 0.88 0.87 2j4aA1 THR 281 H -0.00 0.47 -0.19 -0.55 8.28 8.00 2j4aA1 THR 281 HA -0.01 0.00 0.39 -0.75 4.39 4.02 2j4aA1 THR 281 HB -0.00 0.14 0.11 -0.04 4.32 4.52 2j4aA1 THR 281 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 2j4aA1 ARG 282 H -0.01 0.36 -0.41 -0.55 8.46 7.85 2j4aA1 ARG 282 HA 0.01 -0.00 0.50 -0.75 4.34 4.09 2j4aA1 ARG 282 HB2 -0.02 0.09 0.19 -0.04 1.90 2.12 2j4aA1 ARG 282 HB3 -0.02 0.23 0.16 -0.04 1.80 2.13 2j4aA1 ARG 282 HG2 -0.01 -0.09 0.07 -0.04 1.67 1.60 2j4aA1 ARG 282 HG3 -0.01 0.19 0.12 -0.04 1.67 1.93 2j4aA1 ARG 282 HD2 -0.03 0.17 -0.06 -0.04 3.22 3.25 2j4aA1 ARG 282 HD3 -0.01 -0.10 -0.03 -0.04 3.22 3.03 2j4aA1 VAL 283 H -0.02 0.39 -0.26 -0.55 8.24 7.80 2j4aA1 VAL 283 HA -0.01 0.04 0.43 -0.75 4.13 3.84 2j4aA1 VAL 283 HB -0.03 0.17 0.17 -0.04 2.12 2.38 2j4aA1 VAL 283 HG13 -0.04 -0.03 -0.08 -0.04 0.97 0.78 2j4aA1 VAL 283 HG23 -0.05 0.07 0.06 -0.04 0.95 0.98 2j4aA1 VAL 284 H -0.02 0.42 -0.14 -0.55 8.24 7.96 2j4aA1 VAL 284 HA -0.07 0.01 0.38 -0.75 4.13 3.70 2j4aA1 VAL 284 HB -0.01 0.13 0.15 -0.04 2.12 2.35 2j4aA1 VAL 284 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 2j4aA1 VAL 284 HG23 -0.02 0.05 0.01 -0.04 0.95 0.94 2j4aA1 ASP 285 H 0.00 0.61 -0.11 -0.55 8.40 8.35 2j4aA1 ASP 285 HA -0.01 -0.02 0.33 -0.75 4.63 4.18 2j4aA1 ASP 285 HB2 0.02 0.11 0.09 -0.04 2.71 2.90 2j4aA1 ASP 285 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.62 2j4aA1 PHE 286 H 0.12 0.50 -0.37 -0.55 8.34 8.03 2j4aA1 PHE 286 HA -0.06 0.07 0.32 -0.75 4.62 4.20 2j4aA1 PHE 286 HB2 -0.04 0.05 0.06 -0.04 3.15 3.18 2j4aA1 PHE 286 HB3 -0.11 0.18 0.19 -0.04 3.06 3.28 2j4aA1 PHE 286 HD2 -0.09 0.07 -0.29 -0.04 7.28 6.93 2j4aA1 PHE 286 HE2 -0.13 0.04 -0.15 -0.04 7.38 7.09 2j4aA1 PHE 286 HZ -0.24 0.03 -0.06 -0.04 7.32 7.01 2j4aA1 ALA 287 H -0.10 0.58 -0.09 -0.55 8.40 8.23 2j4aA1 ALA 287 HA -0.72 -0.04 0.38 -0.75 4.34 3.21 2j4aA1 ALA 287 HB3 -1.09 0.02 0.07 -0.04 1.41 0.37 2j4aA1 LYS 288 H -0.16 0.69 -0.20 -0.55 8.42 8.20 2j4aA1 LYS 288 HA 0.09 -0.01 0.34 -0.75 4.32 3.99 2j4aA1 LYS 288 HB2 -0.01 0.08 0.04 -0.04 1.87 1.93 2j4aA1 LYS 288 HB3 0.03 -0.09 0.09 -0.04 1.79 1.78 2j4aA1 LYS 288 HG2 -0.00 0.33 0.03 -0.04 1.46 1.78 2j4aA1 LYS 288 HG3 0.04 -0.09 -0.07 -0.04 1.46 1.29 2j4aA1 LYS 288 HD2 0.30 -0.01 -0.10 -0.04 1.69 1.84 2j4aA1 LYS 288 HD3 0.22 -0.04 -0.06 -0.04 1.68 1.76 2j4aA1 LYS 288 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 2j4aA1 LYS 288 HE3 0.07 0.00 0.02 -0.04 2.99 3.05 2j4aA1 LYS 289 H -0.19 0.46 -0.77 -0.55 8.42 7.36 2j4aA1 LYS 289 HA -0.05 0.08 0.77 -0.75 4.32 4.36 2j4aA1 LYS 289 HB2 -0.14 0.21 0.13 -0.04 1.87 2.04 2j4aA1 LYS 289 HB3 -0.06 -0.14 0.13 -0.04 1.79 1.68 2j4aA1 LYS 289 HG2 -0.02 -0.10 0.00 -0.04 1.46 1.30 2j4aA1 LYS 289 HG3 -0.03 0.20 -0.08 -0.04 1.46 1.52 2j4aA1 LYS 289 HD2 0.03 0.12 -0.02 -0.04 1.69 1.77 2j4aA1 LYS 289 HD3 0.01 -0.10 0.00 -0.04 1.68 1.55 2j4aA1 LYS 289 HE2 0.01 0.01 -0.13 -0.04 2.99 2.84 2j4aA1 LYS 289 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.84 2j4aA1 LEU 290 H -0.15 0.58 -0.17 -0.55 8.37 8.08 2j4aA1 LEU 290 HA -0.08 0.17 0.84 -0.75 4.35 4.53 2j4aA1 LEU 290 HB2 -0.08 0.02 0.22 -0.04 1.64 1.75 2j4aA1 LEU 290 HB3 -0.04 -0.15 0.06 -0.04 1.64 1.47 2j4aA1 LEU 290 HG -0.60 0.29 0.05 -0.04 1.64 1.33 2j4aA1 LEU 290 HD13 -0.54 -0.03 -0.02 -0.04 0.93 0.30 2j4aA1 LEU 290 HD23 -0.27 0.01 -0.17 -0.04 0.89 0.42 2j4aA1 PRO 291 HA -0.02 0.11 0.34 -0.51 4.44 4.36 2j4aA1 PRO 291 HB2 -0.06 -0.06 0.06 -0.04 2.28 2.18 2j4aA1 PRO 291 HB3 -0.03 0.04 0.04 -0.04 2.02 2.02 2j4aA1 PRO 291 HG2 -0.03 0.01 0.07 -0.04 2.03 2.05 2j4aA1 PRO 291 HG3 -0.02 0.10 0.04 -0.04 2.03 2.10 2j4aA1 PRO 291 HD2 -0.04 0.01 0.22 -0.04 3.68 3.83 2j4aA1 PRO 291 HD3 -0.04 0.49 0.29 -0.04 3.65 4.36 2j4aA1 MET 292 H -0.14 0.11 -0.16 -0.55 8.47 7.74 2j4aA1 MET 292 HA -0.34 0.05 0.32 -0.75 4.52 3.79 2j4aA1 MET 292 HB2 -0.33 0.00 0.01 -0.04 2.15 1.79 2j4aA1 MET 292 HB3 -1.71 0.02 -0.03 -0.04 2.03 0.27 2j4aA1 MET 292 HG2 -0.52 0.01 0.01 -0.04 2.63 2.08 2j4aA1 MET 292 HG3 -0.26 -0.04 0.05 -0.04 2.56 2.26 2j4aA1 MET 292 HE3 -0.20 -0.00 0.01 -0.04 2.10 1.86 2j4aA1 PHE 293 H 0.06 0.10 -0.29 -0.55 8.34 7.66 2j4aA1 PHE 293 HA -0.01 -0.01 0.33 -0.75 4.62 4.18 2j4aA1 PHE 293 HB2 -0.07 -0.09 0.08 -0.04 3.15 3.02 2j4aA1 PHE 293 HB3 -0.09 0.32 0.15 -0.04 3.06 3.39 2j4aA1 PHE 293 HD2 -0.02 0.02 -0.24 -0.04 7.28 7.01 2j4aA1 PHE 293 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.26 2j4aA1 PHE 293 HZ -0.01 0.10 0.00 -0.04 7.32 7.37 2j4aA1 CYS 294 H 0.11 0.57 -0.08 -0.55 8.50 8.55 2j4aA1 CYS 294 HA 0.02 0.01 0.32 -0.75 4.58 4.18 2j4aA1 CYS 294 HB2 0.01 0.04 0.05 -0.04 2.97 3.03 2j4aA1 CYS 294 HB3 0.01 -0.07 -0.00 -0.04 2.97 2.87 2j4aA1 GLU 295 H -0.04 0.36 -0.46 -0.55 8.60 7.91 2j4aA1 GLU 295 HA -0.03 0.08 0.60 -0.75 4.29 4.19 2j4aA1 GLU 295 HB2 0.02 0.09 0.05 -0.04 2.09 2.20 2j4aA1 GLU 295 HB3 0.02 -0.11 0.12 -0.04 1.99 1.97 2j4aA1 GLU 295 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.21 2j4aA1 GLU 295 HG3 -0.01 0.20 -0.01 -0.04 2.34 2.47 2j4aA1 LEU 296 H -0.16 0.60 -0.35 -0.55 8.37 7.92 2j4aA1 LEU 296 HA -0.04 -0.01 0.58 -0.75 4.35 4.12 2j4aA1 LEU 296 HB2 -0.41 0.16 0.06 -0.04 1.64 1.41 2j4aA1 LEU 296 HB3 -0.15 -0.15 0.03 -0.04 1.64 1.33 2j4aA1 LEU 296 HG -0.03 0.23 0.08 -0.04 1.64 1.88 2j4aA1 LEU 296 HD13 -0.15 -0.03 -0.07 -0.04 0.93 0.65 2j4aA1 LEU 296 HD23 0.13 -0.05 -0.06 -0.04 0.89 0.87 2j4aA1 PRO 297 HA -0.05 0.13 0.46 -0.51 4.44 4.46 2j4aA1 PRO 297 HB2 -0.04 -0.20 0.09 -0.04 2.28 2.09 2j4aA1 PRO 297 HB3 -0.03 0.07 0.15 -0.04 2.02 2.17 2j4aA1 PRO 297 HG2 -0.03 -0.03 0.13 -0.04 2.03 2.05 2j4aA1 PRO 297 HG3 -0.03 0.14 0.12 -0.04 2.03 2.22 2j4aA1 PRO 297 HD2 -0.06 -0.04 0.23 -0.04 3.68 3.78 2j4aA1 PRO 297 HD3 -0.04 0.20 0.28 -0.04 3.65 4.05 2j4aA1 CYS 298 H -0.04 0.17 0.20 -0.55 8.50 8.28 2j4aA1 CYS 298 HA -0.07 0.16 0.38 -0.75 4.58 4.30 2j4aA1 CYS 298 HB2 -0.03 0.07 0.17 -0.04 2.97 3.14 2j4aA1 CYS 298 HB3 -0.02 -0.05 0.12 -0.04 2.97 2.98 2j4aA1 GLU 299 H -0.03 0.07 -0.18 -0.55 8.60 7.91 2j4aA1 GLU 299 HA -0.01 0.12 0.39 -0.75 4.29 4.03 2j4aA1 ASP 300 H -0.05 0.16 -0.27 -0.55 8.40 7.70 2j4aA1 ASP 300 HA -0.01 0.08 0.52 -0.75 4.63 4.46 2j4aA1 ASP 300 HB2 -0.07 0.18 0.12 -0.04 2.71 2.89 2j4aA1 ASP 300 HB3 -0.05 0.06 -0.03 -0.04 2.70 2.65 2j4aA1 GLN 301 H -0.12 0.46 -0.17 -0.55 8.47 8.10 2j4aA1 GLN 301 HA -0.24 0.03 0.36 -0.75 4.36 3.75 2j4aA1 GLN 301 HB2 -0.09 0.07 0.14 -0.04 2.15 2.23 2j4aA1 GLN 301 HB3 0.04 -0.02 -0.06 -0.04 2.02 1.94 2j4aA1 GLN 301 HG2 -1.54 -0.02 -0.07 -0.04 2.40 0.73 2j4aA1 GLN 301 HG3 -0.42 0.06 -0.22 -0.04 2.39 1.77 2j4aA1 GLN 301 HE21 -0.09 -0.04 0.02 -0.04 6.97 6.82 2j4aA1 GLN 301 HE22 -0.21 0.57 -0.09 -0.04 7.69 7.92 2j4aA1 ILE 302 H 0.00 0.55 -0.17 -0.55 8.25 8.08 2j4aA1 ILE 302 HA 0.04 0.02 0.37 -0.75 4.18 3.86 2j4aA1 ILE 302 HB 0.00 0.10 0.14 -0.04 1.89 2.10 2j4aA1 ILE 302 HG12 0.01 -0.03 0.01 -0.04 1.49 1.45 2j4aA1 ILE 302 HG13 0.01 0.19 0.08 -0.04 1.21 1.45 2j4aA1 ILE 302 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 2j4aA1 ILE 302 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 2j4aA1 ILE 303 H 0.01 0.37 -0.15 -0.55 8.25 7.93 2j4aA1 ILE 303 HA 0.02 0.08 0.42 -0.75 4.18 3.94 2j4aA1 ILE 303 HB 0.02 -0.03 0.13 -0.04 1.89 1.97 2j4aA1 ILE 303 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 2j4aA1 ILE 303 HG13 0.01 0.01 0.07 -0.04 1.21 1.25 2j4aA1 ILE 303 HG23 0.02 0.00 -0.23 -0.04 0.93 0.68 2j4aA1 ILE 303 HD13 0.00 -0.03 -0.17 -0.04 0.88 0.64 2j4aA1 LEU 304 H 0.08 0.61 -0.14 -0.55 8.37 8.37 2j4aA1 LEU 304 HA 0.08 0.04 0.50 -0.75 4.35 4.21 2j4aA1 LEU 304 HB2 0.31 0.05 0.15 -0.04 1.64 2.12 2j4aA1 LEU 304 HB3 0.22 0.09 0.10 -0.04 1.64 2.02 2j4aA1 LEU 304 HG 0.08 0.07 0.04 -0.04 1.64 1.78 2j4aA1 LEU 304 HD13 0.17 -0.03 -0.08 -0.04 0.93 0.95 2j4aA1 LEU 304 HD23 0.09 0.02 0.05 -0.04 0.89 1.00 2j4aA1 LEU 305 H 0.12 0.54 -0.16 -0.55 8.37 8.32 2j4aA1 LEU 305 HA 0.01 -0.01 0.47 -0.75 4.35 4.06 2j4aA1 LEU 305 HB2 0.04 0.13 0.18 -0.04 1.64 1.95 2j4aA1 LEU 305 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 2j4aA1 LEU 305 HG 0.28 0.16 0.06 -0.04 1.64 2.10 2j4aA1 LEU 305 HD13 0.10 -0.03 -0.07 -0.04 0.93 0.90 2j4aA1 LEU 305 HD23 -0.15 -0.03 -0.06 -0.04 0.89 0.61 2j4aA1 LYS 306 H -0.00 0.63 0.04 -0.55 8.42 8.54 2j4aA1 LYS 306 HA -0.14 0.06 0.56 -0.75 4.32 4.04 2j4aA1 LYS 306 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.95 2j4aA1 LYS 306 HB3 -0.04 0.10 0.17 -0.04 1.79 1.98 2j4aA1 LYS 306 HG2 -0.11 -0.02 0.18 -0.04 1.46 1.47 2j4aA1 LYS 306 HG3 -0.03 0.22 0.17 -0.04 1.46 1.77 2j4aA1 LYS 306 HD2 -0.04 -0.12 -0.00 -0.04 1.69 1.49 2j4aA1 LYS 306 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.48 2j4aA1 LYS 306 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 2j4aA1 LYS 306 HE3 -0.09 0.13 -0.08 -0.04 2.99 2.90 2j4aA1 GLY 307 H 0.03 0.35 -0.43 -0.55 8.43 7.84 2j4aA1 GLY 307 HA2 0.05 0.04 0.50 -0.51 4.01 4.09 2j4aA1 GLY 307 HA3 0.04 0.04 0.34 -0.51 4.01 3.91 2j4aA1 CYS 308 H 0.02 0.50 0.01 -0.55 8.50 8.48 2j4aA1 CYS 308 HA 0.01 0.13 0.93 -0.75 4.58 4.89 2j4aA1 CYS 308 HB2 -0.01 -0.16 -0.06 -0.04 2.97 2.69 2j4aA1 CYS 308 HB3 0.02 0.20 -0.07 -0.04 2.97 3.08 2j4aA1 CYS 309 H 0.01 0.56 -0.11 -0.55 8.50 8.41 2j4aA1 CYS 309 HA -0.02 -0.01 0.35 -0.75 4.58 4.14 2j4aA1 CYS 309 HB2 -0.10 0.37 0.17 -0.04 2.97 3.37 2j4aA1 CYS 309 HB3 0.01 -0.01 0.09 -0.04 2.97 3.02 2j4aA1 MET 310 H 0.16 0.29 -0.13 -0.55 8.47 8.25 2j4aA1 MET 310 HA -0.05 0.03 0.41 -0.75 4.52 4.16 2j4aA1 MET 310 HB2 -0.39 0.07 0.05 -0.04 2.15 1.84 2j4aA1 MET 310 HB3 -0.06 0.08 0.04 -0.04 2.03 2.04 2j4aA1 MET 310 HG2 -0.35 0.07 -0.08 -0.04 2.63 2.23 2j4aA1 MET 310 HG3 -0.15 -0.05 -0.33 -0.04 2.56 2.00 2j4aA1 MET 310 HE3 -0.08 0.00 -0.09 -0.04 2.10 1.89 2j4aA1 GLU 311 H -0.01 0.18 -0.37 -0.55 8.60 7.85 2j4aA1 GLU 311 HA -0.06 0.03 0.40 -0.75 4.29 3.90 2j4aA1 GLU 311 HB2 -0.03 0.16 0.14 -0.04 2.09 2.32 2j4aA1 GLU 311 HB3 -0.05 -0.06 -0.05 -0.04 1.99 1.79 2j4aA1 GLU 311 HG2 -0.03 0.24 0.02 -0.04 2.34 2.53 2j4aA1 GLU 311 HG3 -0.01 -0.08 0.12 -0.04 2.34 2.33 2j4aA1 ILE 312 H -0.06 0.70 -0.11 -0.55 8.25 8.23 2j4aA1 ILE 312 HA -0.14 0.02 0.51 -0.75 4.18 3.81 2j4aA1 ILE 312 HB -0.10 0.14 0.12 -0.04 1.89 2.01 2j4aA1 ILE 312 HG12 -0.17 -0.09 0.03 -0.04 1.49 1.21 2j4aA1 ILE 312 HG13 -0.08 0.04 0.01 -0.04 1.21 1.13 2j4aA1 ILE 312 HG23 -0.24 -0.02 -0.12 -0.04 0.93 0.51 2j4aA1 ILE 312 HD13 -0.06 0.02 -0.05 -0.04 0.88 0.75 2j4aA1 MET 313 H -0.07 0.60 -0.03 -0.55 8.47 8.42 2j4aA1 MET 313 HA -0.10 0.04 0.40 -0.75 4.52 4.11 2j4aA1 MET 313 HB2 -0.06 0.06 0.10 -0.04 2.15 2.20 2j4aA1 MET 313 HB3 -0.07 -0.07 -0.03 -0.04 2.03 1.81 2j4aA1 MET 313 HG2 -0.05 -0.01 -0.04 -0.04 2.63 2.49 2j4aA1 MET 313 HG3 -0.03 0.25 0.04 -0.04 2.56 2.79 2j4aA1 MET 313 HE3 0.15 0.00 -0.18 -0.04 2.10 2.03 2j4aA1 SER 314 H -0.10 0.62 -0.26 -0.55 8.46 8.17 2j4aA1 SER 314 HA -0.13 -0.01 0.41 -0.75 4.49 4.00 2j4aA1 SER 314 HB2 -0.10 0.14 0.10 -0.04 3.95 4.05 2j4aA1 SER 314 HB3 -0.11 -0.09 0.00 -0.04 3.93 3.69 2j4aA1 LEU 315 H -0.13 0.43 -0.27 -0.55 8.37 7.86 2j4aA1 LEU 315 HA -0.14 0.00 0.41 -0.75 4.35 3.87 2j4aA1 LEU 315 HB2 -0.13 0.04 0.10 -0.04 1.64 1.61 2j4aA1 LEU 315 HB3 -0.16 0.17 0.18 -0.04 1.64 1.78 2j4aA1 LEU 315 HG -0.16 -0.01 -0.28 -0.04 1.64 1.15 2j4aA1 LEU 315 HD13 -0.13 -0.02 -0.02 -0.04 0.93 0.72 2j4aA1 LEU 315 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 2j4aA1 ARG 316 H -0.15 0.59 -0.14 -0.55 8.46 8.21 2j4aA1 ARG 316 HA -0.15 -0.00 0.32 -0.75 4.34 3.76 2j4aA1 ARG 316 HB2 -0.13 0.09 0.13 -0.04 1.90 1.94 2j4aA1 ARG 316 HB3 -0.13 -0.03 0.03 -0.04 1.80 1.63 2j4aA1 ARG 316 HG2 -0.08 -0.07 -0.02 -0.04 1.67 1.45 2j4aA1 ARG 316 HG3 -0.16 0.28 0.06 -0.04 1.67 1.81 2j4aA1 ARG 316 HD2 -0.12 -0.02 -0.13 -0.04 3.22 2.90 2j4aA1 ARG 316 HD3 -0.09 -0.00 -0.03 -0.04 3.22 3.06 2j4aA1 ALA 317 H -0.16 0.37 -0.39 -0.55 8.40 7.67 2j4aA1 ALA 317 HA -0.23 0.18 0.58 -0.75 4.34 4.12 2j4aA1 ALA 317 HB3 -0.18 -0.01 -0.00 -0.04 1.41 1.17 2j4aA1 ALA 318 H -0.18 0.59 -0.09 -0.55 8.40 8.17 2j4aA1 ALA 318 HA -0.21 -0.03 0.37 -0.75 4.34 3.73 2j4aA1 ALA 318 HB3 -0.17 0.00 0.05 -0.04 1.41 1.26 2j4aA1 VAL 319 H -0.18 0.53 -0.22 -0.55 8.24 7.82 2j4aA1 VAL 319 HA -0.07 0.05 0.49 -0.75 4.13 3.85 2j4aA1 VAL 319 HB -0.07 -0.04 0.06 -0.04 2.12 2.03 2j4aA1 VAL 319 HG13 -0.08 0.01 -0.03 -0.04 0.97 0.83 2j4aA1 VAL 319 HG23 -0.19 0.03 -0.08 -0.04 0.95 0.67 2j4aA1 ARG 320 H -0.32 0.34 -0.69 -0.55 8.46 7.24 2j4aA1 ARG 320 HA -0.98 0.15 0.82 -0.75 4.34 3.58 2j4aA1 ARG 320 HB2 -0.61 0.16 0.24 -0.04 1.90 1.64 2j4aA1 ARG 320 HB3 -1.60 -0.17 0.22 -0.04 1.80 0.22 2j4aA1 ARG 320 HG2 -1.39 -0.03 -0.09 -0.04 1.67 0.11 2j4aA1 ARG 320 HG3 -0.64 0.28 0.03 -0.04 1.67 1.29 2j4aA1 ARG 320 HD2 -0.66 0.05 0.06 -0.04 3.22 2.62 2j4aA1 ARG 320 HD3 -1.99 -0.14 0.02 -0.04 3.22 1.07 2j4aA1 TYR 321 H 0.01 0.28 -0.42 -0.55 8.29 7.61 2j4aA1 TYR 321 HA -0.07 0.14 0.68 -0.75 4.56 4.55 2j4aA1 TYR 321 HB2 -0.13 0.01 0.09 -0.04 3.06 2.99 2j4aA1 TYR 321 HB3 -0.02 0.08 -0.00 -0.04 2.98 3.00 2j4aA1 TYR 321 HD2 -0.01 0.04 -0.27 -0.04 7.15 6.87 2j4aA1 TYR 321 HE2 0.27 -0.02 -0.21 -0.04 6.85 6.85 2j4aA1 ASP 322 H -0.41 0.62 0.27 -0.55 8.40 8.32 2j4aA1 ASP 322 HA -0.05 0.26 0.90 -0.75 4.63 4.99 2j4aA1 ASP 322 HB2 0.24 0.15 -0.08 -0.04 2.71 2.98 2j4aA1 ASP 322 HB3 0.06 -0.08 0.15 -0.04 2.70 2.79 2j4aA1 PRO 323 HA -0.12 0.09 0.44 -0.51 4.44 4.33 2j4aA1 PRO 323 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 2j4aA1 PRO 323 HB3 0.12 0.05 0.07 -0.04 2.02 2.22 2j4aA1 PRO 323 HG2 0.10 0.07 0.05 -0.04 2.03 2.21 2j4aA1 PRO 323 HG3 0.19 0.07 -0.03 -0.04 2.03 2.22 2j4aA1 PRO 323 HD2 -0.01 0.05 0.19 -0.04 3.68 3.88 2j4aA1 PRO 323 HD3 -0.05 0.40 0.12 -0.04 3.65 4.08 2j4aA1 GLU 324 H -0.03 0.10 -0.22 -0.55 8.60 7.90 2j4aA1 GLU 324 HA 0.00 0.10 0.40 -0.75 4.29 4.03 2j4aA1 GLU 324 HB2 -0.00 0.02 0.09 -0.04 2.09 2.15 2j4aA1 GLU 324 HB3 0.01 -0.10 0.10 -0.04 1.99 1.96 2j4aA1 GLU 324 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 2j4aA1 GLU 324 HG3 -0.02 0.03 -0.17 -0.04 2.34 2.14 2j4aA1 SER 325 H 0.03 0.05 -0.10 -0.55 8.46 7.89 2j4aA1 SER 325 HA 0.01 0.15 0.52 -0.75 4.49 4.42 2j4aA1 SER 325 HB2 0.12 0.01 -0.03 -0.04 3.95 4.01 2j4aA1 SER 325 HB3 0.03 -0.00 -0.01 -0.04 3.93 3.91 2j4aA1 GLU 326 H -0.04 0.25 -0.33 -0.55 8.60 7.93 2j4aA1 GLU 326 HA 0.03 0.05 0.29 -0.75 4.29 3.91 2j4aA1 GLU 326 HB2 0.10 0.24 -0.04 -0.04 2.09 2.35 2j4aA1 GLU 326 HB3 0.18 -0.17 0.26 -0.04 1.99 2.22 2j4aA1 GLU 326 HG2 0.22 -0.05 0.02 -0.04 2.34 2.50 2j4aA1 GLU 326 HG3 0.08 0.24 -0.18 -0.04 2.34 2.44 2j4aA1 THR 327 H 0.03 0.18 0.05 -0.55 8.28 8.00 2j4aA1 THR 327 HA 0.48 0.26 0.98 -0.75 4.39 5.36 2j4aA1 THR 327 HB 0.21 0.03 -0.12 -0.04 4.32 4.40 2j4aA1 THR 327 HG23 0.30 -0.01 -0.52 -0.04 1.22 0.95 2j4aA1 LEU 328 H 0.20 0.51 0.30 -0.55 8.37 8.83 2j4aA1 LEU 328 HA -0.06 0.24 0.68 -0.75 4.35 4.45 2j4aA1 LEU 328 HB2 -0.18 -0.07 0.04 -0.04 1.64 1.38 2j4aA1 LEU 328 HB3 -0.24 0.08 -0.15 -0.04 1.64 1.29 2j4aA1 LEU 328 HG -1.92 -0.07 -0.18 -0.04 1.64 -0.57 2j4aA1 LEU 328 HD13 -0.55 -0.02 -0.21 -0.04 0.93 0.11 2j4aA1 LEU 328 HD23 -0.36 0.04 -0.22 -0.04 0.89 0.31 2j4aA1 THR 329 H -0.18 0.44 0.08 -0.55 8.28 8.07 2j4aA1 THR 329 HA -0.02 0.19 0.84 -0.75 4.39 4.64 2j4aA1 THR 329 HB -0.21 0.06 0.11 -0.04 4.32 4.23 2j4aA1 THR 329 HG23 0.09 -0.05 -0.41 -0.04 1.22 0.80 2j4aA1 LEU 330 H -0.02 0.92 0.30 -0.55 8.37 9.02 2j4aA1 LEU 330 HA -0.09 0.12 0.67 -0.75 4.35 4.30 2j4aA1 LEU 330 HB2 0.02 -0.02 0.15 -0.04 1.64 1.74 2j4aA1 LEU 330 HB3 -0.02 0.02 0.00 -0.04 1.64 1.60 2j4aA1 LEU 330 HG 0.03 0.10 0.00 -0.04 1.64 1.73 2j4aA1 LEU 330 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 2j4aA1 LEU 330 HD23 -0.10 -0.00 -0.19 -0.04 0.89 0.56 2j4aA1 SER 331 H -0.09 0.23 0.12 -0.55 8.46 8.18 2j4aA1 SER 331 HA -0.06 0.11 0.27 -0.75 4.49 4.06 2j4aA1 SER 331 HB2 -0.02 0.06 -0.08 -0.04 3.95 3.87 2j4aA1 SER 331 HB3 -0.02 0.04 0.12 -0.04 3.93 4.03 2j4aA1 GLY 332 H -0.09 0.10 -0.86 -0.55 8.43 7.04 2j4aA1 GLY 332 HA2 0.06 -0.05 0.12 -0.51 4.01 3.63 2j4aA1 GLY 332 HA3 0.06 0.16 0.36 -0.51 4.01 4.08 2j4aA1 GLU 333 H 0.00 0.46 -0.34 -0.55 8.60 8.17 2j4aA1 GLU 333 HA 0.02 0.23 0.80 -0.75 4.29 4.58 2j4aA1 MET 334 H -0.01 0.40 0.19 -0.55 8.47 8.51 2j4aA1 MET 334 HA -0.04 0.37 1.13 -0.75 4.52 5.22 2j4aA1 MET 334 HB2 0.01 0.03 -0.05 -0.04 2.15 2.10 2j4aA1 MET 334 HB3 0.04 -0.06 0.14 -0.04 2.03 2.11 2j4aA1 MET 334 HG2 0.04 0.01 -0.33 -0.04 2.63 2.31 2j4aA1 MET 334 HG3 0.00 0.03 -0.02 -0.04 2.56 2.53 2j4aA1 MET 334 HE3 0.01 0.03 -0.05 -0.04 2.10 2.04 2j4aA1 ALA 335 H -0.15 0.69 0.29 -0.55 8.40 8.68 2j4aA1 ALA 335 HA -0.01 0.32 0.94 -0.75 4.34 4.83 2j4aA1 ALA 335 HB3 -0.38 -0.02 -0.12 -0.04 1.41 0.85 2j4aA1 VAL 336 H 0.13 0.64 0.38 -0.55 8.24 8.84 2j4aA1 VAL 336 HA 0.18 0.18 1.01 -0.75 4.13 4.75 2j4aA1 VAL 336 HB 0.30 -0.07 0.06 -0.04 2.12 2.37 2j4aA1 VAL 336 HG13 0.30 0.02 -0.25 -0.04 0.97 1.00 2j4aA1 VAL 336 HG23 0.22 0.03 -0.08 -0.04 0.95 1.09 2j4aA1 THR 337 H 0.17 0.11 0.17 -0.55 8.28 8.19 2j4aA1 THR 337 HA 0.22 0.42 0.81 -0.75 4.39 5.07 2j4aA1 THR 337 HB -0.01 -0.05 0.20 -0.04 4.32 4.43 2j4aA1 THR 337 HG23 0.10 0.08 0.01 -0.04 1.22 1.37 2j4aA1 ARG 338 H -0.44 0.32 0.20 -0.55 8.46 7.99 2j4aA1 ARG 338 HA -1.13 0.09 0.34 -0.75 4.34 2.89 2j4aA1 ARG 338 HB2 -0.98 0.11 0.14 -0.04 1.90 1.12 2j4aA1 ARG 338 HB3 -0.35 -0.04 0.14 -0.04 1.80 1.51 2j4aA1 ARG 338 HG2 -0.23 -0.04 -0.18 -0.04 1.67 1.18 2j4aA1 ARG 338 HG3 -0.48 0.02 -0.10 -0.04 1.67 1.07 2j4aA1 ARG 338 HD2 -0.17 0.01 -0.01 -0.04 3.22 3.01 2j4aA1 ARG 338 HD3 -0.12 -0.01 -0.04 -0.04 3.22 3.01 2j4aA1 GLY 339 H -0.12 0.14 -0.06 -0.55 8.43 7.85 2j4aA1 GLY 339 HA2 -0.03 0.07 0.36 -0.51 4.01 3.89 2j4aA1 GLY 339 HA3 -0.02 0.12 0.27 -0.51 4.01 3.88 2j4aA1 GLN 340 H 0.05 0.06 -0.29 -0.55 8.47 7.75 2j4aA1 GLN 340 HA 0.12 0.09 0.43 -0.75 4.36 4.24 2j4aA1 GLN 340 HB2 0.19 -0.03 0.15 -0.04 2.15 2.42 2j4aA1 GLN 340 HB3 0.22 0.04 -0.03 -0.04 2.02 2.21 2j4aA1 GLN 340 HG2 0.05 0.29 0.10 -0.04 2.40 2.80 2j4aA1 GLN 340 HG3 0.07 -0.13 0.07 -0.04 2.39 2.35 2j4aA1 GLN 340 HE21 0.02 0.27 -0.31 -0.04 6.97 6.91 2j4aA1 GLN 340 HE22 0.01 0.41 0.01 -0.04 7.69 8.08 2j4aA1 LEU 341 H 0.16 0.51 -0.13 -0.55 8.37 8.36 2j4aA1 LEU 341 HA -0.14 0.07 0.37 -0.75 4.35 3.89 2j4aA1 LEU 341 HB2 0.11 0.02 0.01 -0.04 1.64 1.74 2j4aA1 LEU 341 HB3 0.18 0.06 0.03 -0.04 1.64 1.87 2j4aA1 LEU 341 HG -0.08 -0.08 -0.14 -0.04 1.64 1.30 2j4aA1 LEU 341 HD13 -0.70 0.01 -0.04 -0.04 0.93 0.16 2j4aA1 LEU 341 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2j4aA1 LYS 342 H 0.04 0.53 -0.20 -0.55 8.42 8.24 2j4aA1 LYS 342 HA 0.04 -0.01 0.51 -0.75 4.32 4.10 2j4aA1 LYS 342 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 2j4aA1 LYS 342 HB3 0.01 0.03 0.19 -0.04 1.79 1.98 2j4aA1 LYS 342 HG2 0.02 0.06 -0.20 -0.04 1.46 1.30 2j4aA1 LYS 342 HG3 0.02 -0.04 -0.06 -0.04 1.46 1.34 2j4aA1 LYS 342 HD2 -0.02 -0.05 -0.10 -0.04 1.69 1.48 2j4aA1 LYS 342 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.56 2j4aA1 LYS 342 HE2 0.00 0.05 -0.10 -0.04 2.99 2.91 2j4aA1 LYS 342 HE3 0.00 -0.09 -0.29 -0.04 2.99 2.57 2j4aA1 ASN 343 H 0.07 0.81 0.11 -0.55 8.53 8.98 2j4aA1 ASN 343 HA 0.07 0.13 0.48 -0.75 4.76 4.69 2j4aA1 ASN 343 HB2 0.08 0.05 0.18 -0.04 2.88 3.16 2j4aA1 ASN 343 HB3 0.06 -0.10 0.10 -0.04 2.79 2.81 2j4aA1 ASN 343 HD21 0.02 -0.12 0.05 -0.04 7.03 6.94 2j4aA1 ASN 343 HD22 0.04 0.37 0.11 -0.04 7.74 8.21 2j4aA1 GLY 344 H 0.21 0.48 -0.30 -0.55 8.43 8.28 2j4aA1 GLY 344 HA2 0.27 -0.05 0.42 -0.51 4.01 4.15 2j4aA1 GLY 344 HA3 0.57 0.06 0.25 -0.51 4.01 4.38 2j4aA1 GLY 345 H 0.14 0.25 -0.67 -0.55 8.43 7.60 2j4aA1 GLY 345 HA2 0.14 0.05 0.25 -0.51 4.01 3.93 2j4aA1 GLY 345 HA3 0.30 0.19 0.86 -0.51 4.01 4.84 2j4aA1 LEU 346 H 0.05 0.42 0.12 -0.55 8.37 8.42 2j4aA1 LEU 346 HA 0.08 0.18 0.55 -0.75 4.35 4.41 2j4aA1 LEU 346 HB2 0.00 0.12 -0.01 -0.04 1.64 1.72 2j4aA1 LEU 346 HB3 0.03 -0.24 -0.07 -0.04 1.64 1.32 2j4aA1 LEU 346 HG -0.09 0.06 -0.07 -0.04 1.64 1.50 2j4aA1 LEU 346 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.67 2j4aA1 LEU 346 HD23 0.14 0.02 -0.13 -0.04 0.89 0.88 2j4aA1 GLY 347 H 0.06 0.53 0.11 -0.55 8.43 8.58 2j4aA1 GLY 347 HA2 0.03 0.13 0.32 -0.51 4.01 3.98 2j4aA1 GLY 347 HA3 0.03 0.10 0.50 -0.51 4.01 4.12 2j4aA1 VAL 348 H 0.01 0.23 0.20 -0.55 8.24 8.13 2j4aA1 VAL 348 HA 0.01 0.02 0.38 -0.75 4.13 3.78 2j4aA1 VAL 348 HB -0.00 -0.01 0.09 -0.04 2.12 2.15 2j4aA1 VAL 348 HG13 -0.01 0.01 0.06 -0.04 0.97 0.99 2j4aA1 VAL 348 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.92 2j4aA1 VAL 349 H 0.02 0.51 -0.37 -0.55 8.24 7.85 2j4aA1 VAL 349 HA 0.01 0.04 0.38 -0.75 4.13 3.82 2j4aA1 VAL 349 HB 0.04 0.08 0.01 -0.04 2.12 2.22 2j4aA1 VAL 349 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 2j4aA1 VAL 349 HG23 0.03 0.01 -0.04 -0.04 0.95 0.91 2j4aA1 SER 350 H 0.04 0.40 -0.46 -0.55 8.46 7.89 2j4aA1 SER 350 HA 0.10 0.06 0.32 -0.75 4.49 4.22 2j4aA1 SER 350 HB2 0.05 0.02 -0.25 -0.04 3.95 3.74 2j4aA1 SER 350 HB3 0.04 0.14 0.03 -0.04 3.93 4.10 2j4aA1 ASP 351 H 0.04 0.21 -0.26 -0.55 8.40 7.84 2j4aA1 ASP 351 HA 0.05 -0.01 0.36 -0.75 4.63 4.27 2j4aA1 ASP 351 HB2 0.01 0.21 0.15 -0.04 2.71 3.04 2j4aA1 ASP 351 HB3 0.00 -0.01 -0.03 -0.04 2.70 2.63 2j4aA1 ALA 352 H 0.02 0.43 -0.28 -0.55 8.40 8.03 2j4aA1 ALA 352 HA -0.01 0.01 0.40 -0.75 4.34 3.99 2j4aA1 ALA 352 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 2j4aA1 ILE 353 H 0.01 0.60 -0.11 -0.55 8.25 8.20 2j4aA1 ILE 353 HA -0.10 0.04 0.40 -0.75 4.18 3.77 2j4aA1 ILE 353 HB -0.05 0.06 0.10 -0.04 1.89 1.95 2j4aA1 ILE 353 HG12 -0.08 -0.05 -0.01 -0.04 1.49 1.32 2j4aA1 ILE 353 HG13 -0.03 0.30 0.09 -0.04 1.21 1.54 2j4aA1 ILE 353 HG23 -0.21 -0.01 -0.09 -0.04 0.93 0.59 2j4aA1 ILE 353 HD13 -0.07 -0.03 -0.10 -0.04 0.88 0.65 2j4aA1 PHE 354 H 0.20 0.63 -0.11 -0.55 8.34 8.50 2j4aA1 PHE 354 HA -0.18 0.05 0.43 -0.75 4.62 4.17 2j4aA1 PHE 354 HB2 -0.06 0.09 0.11 -0.04 3.15 3.25 2j4aA1 PHE 354 HB3 -0.12 -0.02 -0.08 -0.04 3.06 2.80 2j4aA1 PHE 354 HD2 0.04 0.15 -0.07 -0.04 7.28 7.36 2j4aA1 PHE 354 HE2 0.13 0.06 -0.23 -0.04 7.38 7.31 2j4aA1 PHE 354 HZ 0.09 0.18 -0.30 -0.04 7.32 7.26 2j4aA1 ASP 355 H 0.03 0.61 -0.14 -0.55 8.40 8.36 2j4aA1 ASP 355 HA -0.06 0.00 0.44 -0.75 4.63 4.25 2j4aA1 ASP 355 HB2 -0.03 0.12 0.14 -0.04 2.71 2.91 2j4aA1 ASP 355 HB3 -0.03 -0.05 0.02 -0.04 2.70 2.59 2j4aA1 LEU 356 H -0.09 0.49 -0.28 -0.55 8.37 7.94 2j4aA1 LEU 356 HA -0.12 0.00 0.43 -0.75 4.35 3.90 2j4aA1 LEU 356 HB2 -0.11 0.01 0.07 -0.04 1.64 1.58 2j4aA1 LEU 356 HB3 -0.13 0.15 0.15 -0.04 1.64 1.77 2j4aA1 LEU 356 HG -0.16 0.00 -0.28 -0.04 1.64 1.16 2j4aA1 LEU 356 HD13 -0.17 -0.03 0.03 -0.04 0.93 0.72 2j4aA1 LEU 356 HD23 -0.13 -0.00 -0.10 -0.04 0.89 0.62 2j4aA1 GLY 357 H -0.22 0.52 -0.15 -0.55 8.43 8.03 2j4aA1 GLY 357 HA2 -0.14 0.10 0.45 -0.51 4.01 3.91 2j4aA1 GLY 357 HA3 -0.28 0.04 0.39 -0.51 4.01 3.64 2j4aA1 MET 358 H -0.39 0.61 -0.13 -0.55 8.47 8.01 2j4aA1 MET 358 HA -0.08 -0.01 0.36 -0.75 4.52 4.03 2j4aA1 MET 358 HB2 -0.12 0.12 0.15 -0.04 2.15 2.25 2j4aA1 MET 358 HB3 -0.03 -0.06 0.01 -0.04 2.03 1.91 2j4aA1 MET 358 HG2 -0.28 -0.07 -0.00 -0.04 2.63 2.24 2j4aA1 MET 358 HG3 -0.66 0.27 0.07 -0.04 2.56 2.20 2j4aA1 MET 358 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.09 2j4aA1 SER 359 H -0.09 0.45 -0.31 -0.55 8.46 7.97 2j4aA1 SER 359 HA 0.05 -0.00 0.42 -0.75 4.49 4.21 2j4aA1 SER 359 HB2 -0.03 0.00 0.11 -0.04 3.95 3.99 2j4aA1 SER 359 HB3 -0.11 0.13 0.16 -0.04 3.93 4.07 2j4aA1 LEU 360 H -0.09 0.53 -0.20 -0.55 8.37 8.07 2j4aA1 LEU 360 HA -0.36 0.01 0.57 -0.75 4.35 3.82 2j4aA1 LEU 360 HB2 -0.08 0.22 0.09 -0.04 1.64 1.84 2j4aA1 LEU 360 HB3 -0.09 -0.12 0.01 -0.04 1.64 1.41 2j4aA1 LEU 360 HG -0.25 0.22 0.02 -0.04 1.64 1.58 2j4aA1 LEU 360 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.58 2j4aA1 LEU 360 HD23 -0.58 -0.03 -0.02 -0.04 0.89 0.22 2j4aA1 SER 361 H 0.10 0.44 -0.20 -0.55 8.46 8.25 2j4aA1 SER 361 HA 0.16 0.03 0.37 -0.75 4.49 4.30 2j4aA1 SER 361 HB2 0.17 0.17 0.11 -0.04 3.95 4.36 2j4aA1 SER 361 HB3 0.17 -0.08 0.03 -0.04 3.93 4.01 2j4aA1 SER 362 H 0.26 0.23 -0.44 -0.55 8.46 7.96 2j4aA1 SER 362 HA 0.15 0.12 0.65 -0.75 4.49 4.66 2j4aA1 SER 362 HB2 0.10 -0.03 0.07 -0.04 3.95 4.05 2j4aA1 SER 362 HB3 0.14 -0.03 0.04 -0.04 3.93 4.04 2j4aA1 PHE 363 H 0.59 0.54 -0.09 -0.55 8.34 8.83 2j4aA1 PHE 363 HA 0.25 0.05 0.44 -0.75 4.62 4.60 2j4aA1 PHE 363 HB2 0.13 0.19 0.20 -0.04 3.15 3.62 2j4aA1 PHE 363 HB3 0.25 -0.11 0.02 -0.04 3.06 3.18 2j4aA1 PHE 363 HD2 -0.04 -0.05 0.04 -0.04 7.28 7.20 2j4aA1 PHE 363 HE2 -0.17 0.01 -0.09 -0.04 7.38 7.09 2j4aA1 PHE 363 HZ -0.06 -0.02 -0.08 -0.04 7.32 7.12 2j4aA1 ASN 364 H 0.26 0.28 -0.26 -0.55 8.53 8.27 2j4aA1 ASN 364 HA 0.19 0.06 0.23 -0.75 4.76 4.49 2j4aA1 ASN 364 HB2 0.15 0.05 -0.17 -0.04 2.88 2.86 2j4aA1 ASN 364 HB3 0.22 0.22 -0.07 -0.04 2.79 3.12 2j4aA1 ASN 364 HD21 0.07 -0.06 0.05 -0.04 7.03 7.05 2j4aA1 ASN 364 HD22 0.10 0.04 0.04 -0.04 7.74 7.88 2j4aA1 LEU 365 H 0.28 0.05 -0.30 -0.55 8.37 7.86 2j4aA1 LEU 365 HA 0.35 -0.03 0.28 -0.75 4.35 4.20 2j4aA1 LEU 365 HB2 0.14 0.03 0.02 -0.04 1.64 1.80 2j4aA1 LEU 365 HB3 0.19 -0.05 -0.08 -0.04 1.64 1.65 2j4aA1 LEU 365 HG 0.23 0.02 -0.03 -0.04 1.64 1.82 2j4aA1 LEU 365 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 2j4aA1 LEU 365 HD23 0.39 0.01 -0.08 -0.04 0.89 1.17 2j4aA1 ASP 366 H 0.32 0.01 0.20 -0.55 8.40 8.38 2j4aA1 ASP 366 HA 0.18 0.31 0.78 -0.75 4.63 5.15 2j4aA1 ASP 366 HB2 0.21 -0.07 0.22 -0.04 2.71 3.02 2j4aA1 ASP 366 HB3 0.23 0.21 0.14 -0.04 2.70 3.23 2j4aA1 ASP 367 H 0.16 0.22 0.16 -0.55 8.40 8.39 2j4aA1 ASP 367 HA 0.18 0.14 0.34 -0.75 4.63 4.54 2j4aA1 ASP 367 HB2 0.13 -0.03 0.10 -0.04 2.71 2.87 2j4aA1 ASP 367 HB3 0.16 0.06 0.03 -0.04 2.70 2.91 2j4aA1 THR 368 H 0.11 0.08 -0.22 -0.55 8.28 7.71 2j4aA1 THR 368 HA -0.06 0.13 0.50 -0.75 4.39 4.20 2j4aA1 THR 368 HB -0.17 -0.02 0.07 -0.04 4.32 4.16 2j4aA1 THR 368 HG23 -0.85 0.02 -0.15 -0.04 1.22 0.20 2j4aA1 GLU 369 H 0.14 0.09 -0.18 -0.55 8.60 8.10 2j4aA1 GLU 369 HA -0.01 0.06 0.39 -0.75 4.29 3.98 2j4aA1 GLU 369 HB2 0.31 0.04 0.09 -0.04 2.09 2.48 2j4aA1 GLU 369 HB3 0.50 0.05 0.01 -0.04 1.99 2.51 2j4aA1 GLU 369 HG2 0.81 0.05 -0.02 -0.04 2.34 3.13 2j4aA1 GLU 369 HG3 0.57 -0.11 0.02 -0.04 2.34 2.78 2j4aA1 VAL 370 H 0.01 0.48 -0.26 -0.55 8.24 7.92 2j4aA1 VAL 370 HA -0.11 0.07 0.40 -0.75 4.13 3.73 2j4aA1 VAL 370 HB -0.11 0.03 0.01 -0.04 2.12 2.01 2j4aA1 VAL 370 HG13 -0.34 0.01 -0.20 -0.04 0.97 0.39 2j4aA1 VAL 370 HG23 0.01 0.04 -0.15 -0.04 0.95 0.81 2j4aA1 ALA 371 H -0.23 0.47 -0.21 -0.55 8.40 7.89 2j4aA1 ALA 371 HA -0.54 0.05 0.36 -0.75 4.34 3.45 2j4aA1 ALA 371 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 2j4aA1 LEU 372 H -0.36 0.51 -0.28 -0.55 8.37 7.69 2j4aA1 LEU 372 HA -0.36 0.01 0.42 -0.75 4.35 3.67 2j4aA1 LEU 372 HB2 -1.32 0.08 0.09 -0.04 1.64 0.46 2j4aA1 LEU 372 HB3 -1.18 -0.05 -0.03 -0.04 1.64 0.33 2j4aA1 LEU 372 HG -0.33 0.18 0.02 -0.04 1.64 1.47 2j4aA1 LEU 372 HD13 -0.24 -0.04 -0.09 -0.04 0.93 0.52 2j4aA1 LEU 372 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.72 2j4aA1 LEU 373 H -0.34 0.46 -0.27 -0.55 8.37 7.66 2j4aA1 LEU 373 HA 0.04 -0.01 0.41 -0.75 4.35 4.03 2j4aA1 LEU 373 HB2 -0.13 0.20 0.16 -0.04 1.64 1.82 2j4aA1 LEU 373 HB3 -0.06 -0.04 -0.04 -0.04 1.64 1.46 2j4aA1 LEU 373 HG 0.25 0.17 0.07 -0.04 1.64 2.09 2j4aA1 LEU 373 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 2j4aA1 LEU 373 HD23 0.19 -0.03 -0.04 -0.04 0.89 0.97 2j4aA1 GLN 374 H -0.28 0.51 -0.24 -0.55 8.47 7.91 2j4aA1 GLN 374 HA -0.18 0.01 0.36 -0.75 4.36 3.80 2j4aA1 GLN 374 HB2 -0.47 0.16 0.13 -0.04 2.15 1.93 2j4aA1 GLN 374 HB3 -0.55 -0.03 -0.03 -0.04 2.02 1.37 2j4aA1 GLN 374 HG2 -0.36 -0.06 0.01 -0.04 2.40 1.96 2j4aA1 GLN 374 HG3 -0.41 0.14 0.01 -0.04 2.39 2.10 2j4aA1 GLN 374 HE21 -0.83 0.01 -0.07 -0.04 6.97 6.03 2j4aA1 GLN 374 HE22 -1.66 0.03 -0.03 -0.04 7.69 6.00 2j4aA1 ALA 375 H -0.21 0.42 -0.25 -0.55 8.40 7.80 2j4aA1 ALA 375 HA -0.23 0.04 0.42 -0.75 4.34 3.81 2j4aA1 ALA 375 HB3 -1.19 0.02 0.07 -0.04 1.41 0.27 2j4aA1 VAL 376 H -0.16 0.53 -0.18 -0.55 8.24 7.88 2j4aA1 VAL 376 HA 0.07 -0.02 0.36 -0.75 4.13 3.79 2j4aA1 VAL 376 HB 0.04 0.15 0.12 -0.04 2.12 2.38 2j4aA1 VAL 376 HG13 0.09 -0.02 -0.14 -0.04 0.97 0.85 2j4aA1 VAL 376 HG23 0.21 0.06 0.00 -0.04 0.95 1.18 2j4aA1 LEU 377 H -0.05 0.47 -0.26 -0.55 8.37 7.98 2j4aA1 LEU 377 HA -0.00 0.00 0.38 -0.75 4.35 3.98 2j4aA1 LEU 377 HB2 -0.06 0.11 0.06 -0.04 1.64 1.71 2j4aA1 LEU 377 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.49 2j4aA1 LEU 377 HG -0.05 0.07 -0.00 -0.04 1.64 1.62 2j4aA1 LEU 377 HD13 -0.09 -0.03 -0.19 -0.04 0.93 0.57 2j4aA1 LEU 377 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 2j4aA1 LEU 378 H -0.02 0.44 -0.23 -0.55 8.37 8.01 2j4aA1 LEU 378 HA 0.03 0.03 0.41 -0.75 4.35 4.07 2j4aA1 LEU 378 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 2j4aA1 LEU 378 HB3 -0.03 0.06 0.19 -0.04 1.64 1.82 2j4aA1 LEU 378 HG 0.12 -0.04 -0.25 -0.04 1.64 1.43 2j4aA1 LEU 378 HD13 -0.15 0.00 -0.05 -0.04 0.93 0.69 2j4aA1 LEU 378 HD23 -0.29 -0.02 -0.03 -0.04 0.89 0.51 2j4aA1 MET 379 H 0.06 0.61 -0.19 -0.55 8.47 8.41 2j4aA1 MET 379 HA 0.17 0.09 0.59 -0.75 4.52 4.62 2j4aA1 MET 379 HB2 0.24 0.04 0.14 -0.04 2.15 2.52 2j4aA1 MET 379 HB3 0.26 0.02 0.17 -0.04 2.03 2.44 2j4aA1 MET 379 HG2 0.18 0.09 -0.03 -0.04 2.63 2.84 2j4aA1 MET 379 HG3 0.50 -0.11 -0.11 -0.04 2.56 2.80 2j4aA1 MET 379 HE3 0.20 -0.01 -0.17 -0.04 2.10 2.08 2j4aA1 SER 380 H 0.08 0.50 -0.31 -0.55 8.46 8.19 2j4aA1 SER 380 HA 0.06 0.07 0.75 -0.75 4.49 4.62 2j4aA1 SER 380 HB2 0.04 0.05 0.15 -0.04 3.95 4.15 2j4aA1 SER 380 HB3 0.03 -0.15 0.02 -0.04 3.93 3.79 2j4aA1 SER 381 H 0.05 0.22 0.09 -0.55 8.46 8.27 2j4aA1 SER 381 HA 0.03 0.10 0.35 -0.75 4.49 4.21 2j4aA1 SER 381 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 2j4aA1 SER 381 HB3 0.02 -0.00 0.05 -0.04 3.93 3.96 2j4aA1 ASP 382 H 0.02 0.05 -0.49 -0.55 8.40 7.44 2j4aA1 ASP 382 HA 0.01 0.15 0.64 -0.75 4.63 4.68 2j4aA1 ASP 382 HB2 0.01 0.02 0.08 -0.04 2.71 2.77 2j4aA1 ASP 382 HB3 0.01 -0.05 -0.00 -0.04 2.70 2.62 2j4aA1 ARG 383 H 0.03 0.25 -0.29 -0.55 8.46 7.89 2j4aA1 ARG 383 HA 0.02 0.08 0.40 -0.75 4.34 4.09 2j4aA1 ARG 383 HB2 0.03 -0.12 -0.06 -0.04 1.90 1.71 2j4aA1 ARG 383 HB3 0.03 0.11 -0.01 -0.04 1.80 1.88 2j4aA1 ARG 383 HG2 0.04 0.21 0.12 -0.04 1.67 1.99 2j4aA1 ARG 383 HG3 0.04 0.01 0.00 -0.04 1.67 1.69 2j4aA1 ARG 383 HD2 0.03 0.05 0.05 -0.04 3.22 3.31 2j4aA1 ARG 383 HD3 0.03 -0.10 -0.03 -0.04 3.22 3.07 2j4aA1 PRO 384 HA 0.01 -0.02 0.49 -0.51 4.44 4.41 2j4aA1 PRO 384 HB2 0.01 0.04 0.10 -0.04 2.28 2.39 2j4aA1 PRO 384 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 2j4aA1 PRO 384 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 2j4aA1 PRO 384 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 2j4aA1 PRO 384 HD2 0.02 0.12 0.21 -0.04 3.68 3.99 2j4aA1 PRO 384 HD3 0.02 0.15 0.27 -0.04 3.65 4.05 2j4aA1 GLY 385 H 0.00 0.12 0.17 -0.55 8.43 8.18 2j4aA1 GLY 385 HA2 0.00 -0.03 0.32 -0.51 4.01 3.80 2j4aA1 GLY 385 HA3 0.00 0.16 0.56 -0.51 4.01 4.22 2j4aA1 LEU 386 H 0.01 0.33 -0.21 -0.55 8.37 7.95 2j4aA1 LEU 386 HA -0.00 0.01 0.35 -0.75 4.35 3.96 2j4aA1 LEU 386 HB2 0.01 0.12 0.01 -0.04 1.64 1.73 2j4aA1 LEU 386 HB3 0.00 -0.20 -0.17 -0.04 1.64 1.23 2j4aA1 LEU 386 HG 0.02 0.15 -0.16 -0.04 1.64 1.60 2j4aA1 LEU 386 HD13 0.03 0.05 -0.08 -0.04 0.93 0.89 2j4aA1 LEU 386 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.81 2j4aA1 ALA 387 H -0.01 0.03 0.15 -0.55 8.40 8.02 2j4aA1 ALA 387 HA -0.01 0.24 0.80 -0.75 4.34 4.62 2j4aA1 ALA 387 HB3 -0.02 0.00 0.11 -0.04 1.41 1.47 2j4aA1 CYS 388 H -0.02 0.10 0.08 -0.55 8.50 8.11 2j4aA1 CYS 388 HA -0.03 0.17 0.69 -0.75 4.58 4.65 2j4aA1 CYS 388 HB2 -0.03 0.06 0.20 -0.04 2.97 3.16 2j4aA1 CYS 388 HB3 -0.05 -0.07 0.18 -0.04 2.97 2.99 2j4aA1 VAL 389 H -0.02 0.49 -0.35 -0.55 8.24 7.81 2j4aA1 VAL 389 HA -0.01 0.10 0.30 -0.75 4.13 3.77 2j4aA1 VAL 389 HB -0.02 -0.05 0.09 -0.04 2.12 2.10 2j4aA1 VAL 389 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 2j4aA1 VAL 389 HG23 -0.01 0.07 -0.08 -0.04 0.95 0.89 2j4aA1 GLU 390 H -0.04 0.15 -0.08 -0.55 8.60 8.09 2j4aA1 GLU 390 HA -0.04 0.09 0.39 -0.75 4.29 3.98 2j4aA1 GLU 390 HB2 -0.04 0.05 0.10 -0.04 2.09 2.16 2j4aA1 GLU 390 HB3 -0.06 -0.04 0.08 -0.04 1.99 1.93 2j4aA1 GLU 390 HG2 -0.07 -0.00 -0.25 -0.04 2.34 1.97 2j4aA1 GLU 390 HG3 -0.04 0.02 0.02 -0.04 2.34 2.29 2j4aA1 ARG 391 H -0.11 0.08 -0.20 -0.55 8.46 7.68 2j4aA1 ARG 391 HA -0.32 0.04 0.39 -0.75 4.34 3.70 2j4aA1 ARG 391 HB2 -0.14 -0.05 0.10 -0.04 1.90 1.77 2j4aA1 ARG 391 HB3 -0.16 0.11 0.09 -0.04 1.80 1.79 2j4aA1 ARG 391 HG2 -0.66 0.03 -0.12 -0.04 1.67 0.88 2j4aA1 ARG 391 HG3 -0.32 -0.02 0.02 -0.04 1.67 1.31 2j4aA1 ARG 391 HD2 -0.06 -0.04 0.01 -0.04 3.22 3.10 2j4aA1 ARG 391 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.14 2j4aA1 ILE 392 H -0.10 0.56 -0.17 -0.55 8.25 7.99 2j4aA1 ILE 392 HA 0.07 0.04 0.37 -0.75 4.18 3.91 2j4aA1 ILE 392 HB 0.01 0.07 0.05 -0.04 1.89 1.98 2j4aA1 ILE 392 HG12 0.12 0.02 -0.06 -0.04 1.49 1.53 2j4aA1 ILE 392 HG13 0.01 -0.01 0.02 -0.04 1.21 1.18 2j4aA1 ILE 392 HG23 0.11 0.02 -0.39 -0.04 0.93 0.63 2j4aA1 ILE 392 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.69 2j4aA1 GLU 393 H -0.04 0.54 -0.13 -0.55 8.60 8.43 2j4aA1 GLU 393 HA 0.04 0.07 0.50 -0.75 4.29 4.15 2j4aA1 GLU 393 HB2 -0.01 0.15 0.17 -0.04 2.09 2.36 2j4aA1 GLU 393 HB3 -0.02 0.04 0.12 -0.04 1.99 2.09 2j4aA1 GLU 393 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.27 2j4aA1 GLU 393 HG3 0.03 -0.02 0.10 -0.04 2.34 2.40 2j4aA1 LYS 394 H -0.11 0.59 -0.10 -0.55 8.42 8.25 2j4aA1 LYS 394 HA -0.03 -0.02 0.41 -0.75 4.32 3.93 2j4aA1 TYR 395 H -0.11 0.47 -0.27 -0.55 8.29 7.83 2j4aA1 TYR 395 HA -0.11 -0.02 0.46 -0.75 4.56 4.13 2j4aA1 TYR 395 HB2 0.09 0.21 0.15 -0.04 3.06 3.48 2j4aA1 TYR 395 HB3 0.09 -0.07 -0.02 -0.04 2.98 2.95 2j4aA1 TYR 395 HD2 -0.01 -0.03 -0.08 -0.04 7.15 6.99 2j4aA1 TYR 395 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 2j4aA1 GLN 396 H 0.19 0.56 -0.07 -0.55 8.47 8.61 2j4aA1 GLN 396 HA 0.39 0.01 0.44 -0.75 4.36 4.45 2j4aA1 GLN 396 HB2 0.16 0.37 0.31 -0.04 2.15 2.95 2j4aA1 GLN 396 HB3 0.12 -0.01 0.20 -0.04 2.02 2.29 2j4aA1 GLN 396 HG2 0.16 -0.19 -0.00 -0.04 2.40 2.34 2j4aA1 GLN 396 HG3 0.16 0.05 0.13 -0.04 2.39 2.70 2j4aA1 GLN 396 HE21 0.05 -0.17 -0.02 -0.04 6.97 6.79 2j4aA1 GLN 396 HE22 0.07 0.59 -0.01 -0.04 7.69 8.30 2j4aA1 ASP 397 H 0.08 0.68 -0.08 -0.55 8.40 8.54 2j4aA1 ASP 397 HA 0.09 -0.01 0.43 -0.75 4.63 4.39 2j4aA1 ASP 397 HB2 0.02 0.12 0.16 -0.04 2.71 2.97 2j4aA1 ASP 397 HB3 0.03 -0.07 0.02 -0.04 2.70 2.64 2j4aA1 SER 398 H 0.01 0.52 -0.25 -0.55 8.46 8.20 2j4aA1 SER 398 HA -0.05 -0.03 0.43 -0.75 4.49 4.08 2j4aA1 SER 398 HB2 -0.22 0.20 0.18 -0.04 3.95 4.07 2j4aA1 SER 398 HB3 -0.19 -0.10 0.02 -0.04 3.93 3.62 2j4aA1 PHE 399 H 0.04 0.56 -0.16 -0.55 8.34 8.22 2j4aA1 PHE 399 HA 0.01 -0.02 0.49 -0.75 4.62 4.34 2j4aA1 PHE 399 HB2 0.08 0.17 0.18 -0.04 3.15 3.53 2j4aA1 PHE 399 HB3 0.05 -0.02 -0.04 -0.04 3.06 3.01 2j4aA1 PHE 399 HD2 0.02 -0.00 -0.11 -0.04 7.28 7.14 2j4aA1 PHE 399 HE2 -0.04 -0.02 -0.06 -0.04 7.38 7.22 2j4aA1 PHE 399 HZ -0.11 -0.05 -0.02 -0.04 7.32 7.11 2j4aA1 LEU 400 H 0.25 0.86 0.04 -0.55 8.37 8.97 2j4aA1 LEU 400 HA 0.46 -0.00 0.38 -0.75 4.35 4.43 2j4aA1 LEU 400 HB2 0.17 0.09 0.20 -0.04 1.64 2.06 2j4aA1 LEU 400 HB3 0.30 -0.07 0.01 -0.04 1.64 1.84 2j4aA1 LEU 400 HG 0.24 0.15 0.06 -0.04 1.64 2.05 2j4aA1 LEU 400 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.93 2j4aA1 LEU 400 HD23 0.31 -0.02 0.00 -0.04 0.89 1.14 2j4aA1 LEU 401 H 0.03 0.67 -0.17 -0.55 8.37 8.35 2j4aA1 LEU 401 HA -0.26 0.01 0.43 -0.75 4.35 3.78 2j4aA1 LEU 401 HB2 -0.08 0.11 0.13 -0.04 1.64 1.76 2j4aA1 LEU 401 HB3 -0.13 0.05 0.14 -0.04 1.64 1.66 2j4aA1 LEU 401 HG -0.45 -0.05 -0.13 -0.04 1.64 0.97 2j4aA1 LEU 401 HD13 -0.24 -0.01 0.04 -0.04 0.93 0.68 2j4aA1 LEU 401 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 2j4aA1 ALA 402 H -0.06 0.59 -0.10 -0.55 8.40 8.29 2j4aA1 ALA 402 HA -0.15 -0.07 0.43 -0.75 4.34 3.80 2j4aA1 ALA 402 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 2j4aA1 PHE 403 H 0.16 0.65 -0.28 -0.55 8.34 8.33 2j4aA1 PHE 403 HA 0.05 -0.03 0.40 -0.75 4.62 4.29 2j4aA1 PHE 403 HB2 0.16 0.18 0.08 -0.04 3.15 3.52 2j4aA1 PHE 403 HB3 0.14 0.12 0.15 -0.04 3.06 3.43 2j4aA1 PHE 403 HD2 0.29 -0.02 -0.02 -0.04 7.28 7.49 2j4aA1 PHE 403 HE2 0.21 -0.04 -0.06 -0.04 7.38 7.45 2j4aA1 PHE 403 HZ 0.16 0.05 -0.01 -0.04 7.32 7.47 2j4aA1 GLU 404 H -0.46 0.69 0.02 -0.55 8.60 8.31 2j4aA1 GLU 404 HA -1.44 -0.04 0.42 -0.75 4.29 2.48 2j4aA1 GLU 404 HB2 -1.26 0.06 0.15 -0.04 2.09 1.00 2j4aA1 GLU 404 HB3 -0.59 0.11 0.14 -0.04 1.99 1.61 2j4aA1 GLU 404 HG2 -0.48 0.02 -0.08 -0.04 2.34 1.76 2j4aA1 GLU 404 HG3 -1.66 -0.09 0.07 -0.04 2.34 0.62 2j4aA1 HIS 405 H -0.24 0.48 -0.29 -0.55 8.41 7.81 2j4aA1 HIS 405 HA -0.13 0.25 0.50 -0.75 4.63 4.50 2j4aA1 HIS 405 HB2 -0.16 0.04 0.05 -0.04 3.26 3.16 2j4aA1 HIS 405 HB3 -0.16 -0.17 -0.46 -0.04 3.20 2.37 2j4aA1 HIS 405 HD2 -0.15 -0.02 -0.15 -0.04 6.97 6.61 2j4aA1 HIS 405 HE1 -0.06 -0.08 -0.05 -0.04 7.75 7.51 2j4aA1 TYR 406 H 0.14 0.50 -0.15 -0.55 8.29 8.23 2j4aA1 TYR 406 HA -0.04 0.01 0.50 -0.75 4.56 4.27 2j4aA1 TYR 406 HB2 -0.03 0.05 0.14 -0.04 3.06 3.17 2j4aA1 TYR 406 HB3 0.24 0.13 0.15 -0.04 2.98 3.46 2j4aA1 TYR 406 HD2 0.09 0.03 -0.07 -0.04 7.15 7.16 2j4aA1 TYR 406 HE2 0.39 -0.03 -0.02 -0.04 6.85 7.16 2j4aA1 ILE 407 H 0.13 0.50 -0.24 -0.55 8.25 8.09 2j4aA1 ILE 407 HA 0.29 -0.01 0.39 -0.75 4.18 4.09 2j4aA1 ILE 407 HB -0.07 0.26 0.21 -0.04 1.89 2.26 2j4aA1 ILE 407 HG12 0.06 0.37 0.05 -0.04 1.49 1.94 2j4aA1 ILE 407 HG13 0.11 -0.09 -0.03 -0.04 1.21 1.16 2j4aA1 ILE 407 HG23 0.37 -0.04 -0.11 -0.04 0.93 1.11 2j4aA1 ILE 407 HD13 0.50 -0.02 -0.04 -0.04 0.88 1.28 2j4aA1 ASN 408 H 0.01 0.50 -0.06 -0.55 8.53 8.43 2j4aA1 ASN 408 HA 0.02 -0.05 0.41 -0.75 4.76 4.38 2j4aA1 ASN 408 HB2 0.00 0.19 0.05 -0.04 2.88 3.08 2j4aA1 ASN 408 HB3 -0.00 0.04 -0.10 -0.04 2.79 2.69 2j4aA1 ASN 408 HD21 -0.01 -0.18 -0.07 -0.04 7.03 6.72 2j4aA1 ASN 408 HD22 -0.01 0.61 0.00 -0.04 7.74 8.30 2j4aA1 TYR 409 H 0.10 0.45 -0.26 -0.55 8.29 8.03 2j4aA1 TYR 409 HA -0.02 0.00 0.42 -0.75 4.56 4.21 2j4aA1 TYR 409 HB2 -0.00 -0.08 0.18 -0.04 3.06 3.12 2j4aA1 TYR 409 HB3 -0.17 0.12 0.27 -0.04 2.98 3.16 2j4aA1 TYR 409 HD2 -0.20 0.03 0.03 -0.04 7.15 6.96 2j4aA1 TYR 409 HE2 0.12 -0.05 -0.01 -0.04 6.85 6.87 2j4aA1 ARG 410 H -0.12 0.43 -0.20 -0.55 8.46 8.01 2j4aA1 ARG 410 HA -0.51 -0.01 0.43 -0.75 4.34 3.49 2j4aA1 ARG 410 HB2 -0.02 0.10 0.20 -0.04 1.90 2.14 2j4aA1 ARG 410 HB3 -0.45 -0.06 -0.02 -0.04 1.80 1.22 2j4aA1 ARG 410 HG2 -0.54 0.05 0.05 -0.04 1.67 1.19 2j4aA1 ARG 410 HG3 -0.03 -0.11 -0.03 -0.04 1.67 1.45 2j4aA1 ARG 410 HD2 -0.15 0.05 0.05 -0.04 3.22 3.13 2j4aA1 ARG 410 HD3 0.12 -0.11 0.02 -0.04 3.22 3.20 2j4aA1 LYS 411 H -0.11 0.37 -0.22 -0.55 8.42 7.91 2j4aA1 LYS 411 HA -0.08 -0.01 0.34 -0.75 4.32 3.82 2j4aA1 LYS 411 HB2 -0.18 0.17 -0.21 -0.04 1.87 1.61 2j4aA1 LYS 411 HB3 -0.10 -0.11 0.22 -0.04 1.79 1.76 2j4aA1 LYS 411 HG2 -0.08 -0.11 0.02 -0.04 1.46 1.24 2j4aA1 LYS 411 HG3 -0.06 -0.04 0.06 -0.04 1.46 1.38 2j4aA1 LYS 411 HD2 -0.12 0.45 -0.05 -0.04 1.69 1.93 2j4aA1 LYS 411 HD3 -0.19 0.07 -0.11 -0.04 1.68 1.41 2j4aA1 LYS 411 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 2j4aA1 LYS 411 HE3 -0.04 -0.06 0.04 -0.04 2.99 2.89 2j4aA1 HIS 412 H -0.05 0.06 -0.01 -0.55 8.41 7.86 2j4aA1 HIS 412 HA -0.22 0.10 0.40 -0.75 4.63 4.16 2j4aA1 HIS 412 HB2 -0.68 -0.09 0.09 -0.04 3.26 2.54 2j4aA1 HIS 412 HB3 -0.81 0.04 -0.07 -0.04 3.20 2.31 2j4aA1 HIS 412 HD2 -0.12 -0.00 0.03 -0.04 6.97 6.83 2j4aA1 HIS 412 HE1 0.07 0.10 -0.06 -0.04 7.75 7.82 2j4aA1 HIS 413 H -0.00 0.17 0.12 -0.55 8.41 8.16 2j4aA1 HIS 413 HA -0.07 0.12 0.66 -0.75 4.63 4.59 2j4aA1 HIS 413 HB2 -0.07 0.06 0.14 -0.04 3.26 3.35 2j4aA1 HIS 413 HB3 -0.06 0.00 0.26 -0.04 3.20 3.35 2j4aA1 HIS 413 HD2 -0.03 0.00 0.05 -0.04 6.97 6.94 2j4aA1 HIS 413 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 2j4aA1 VAL 414 H -0.19 0.53 -0.08 -0.55 8.24 7.95 2j4aA1 VAL 414 HA -0.21 0.02 0.43 -0.75 4.13 3.62 2j4aA1 VAL 414 HB -0.11 0.22 -0.14 -0.04 2.12 2.05 2j4aA1 VAL 414 HG13 -0.06 -0.05 -0.26 -0.04 0.97 0.56 2j4aA1 VAL 414 HG23 -0.05 0.03 -0.09 -0.04 0.95 0.80 2j4aA1 THR 415 H -0.17 0.15 0.09 -0.55 8.28 7.80 2j4aA1 THR 415 HA -0.17 0.08 0.63 -0.75 4.39 4.17 2j4aA1 THR 415 HB -0.72 0.01 0.03 -0.04 4.32 3.60 2j4aA1 THR 415 HG23 -0.20 0.01 0.02 -0.04 1.22 1.01 2j4aA1 HIS 416 H -0.05 0.15 0.20 -0.55 8.41 8.16 2j4aA1 HIS 416 HA 0.09 -0.00 0.36 -0.75 4.63 4.33 2j4aA1 HIS 416 HB2 0.02 0.22 0.11 -0.04 3.26 3.57 2j4aA1 HIS 416 HB3 0.02 -0.05 0.16 -0.04 3.20 3.29 2j4aA1 HIS 416 HD2 0.01 0.05 -0.10 -0.04 6.97 6.88 2j4aA1 HIS 416 HE1 0.02 0.03 0.00 -0.04 7.75 7.75 2j4aA1 PHE 417 H 0.24 0.19 -0.14 -0.55 8.34 8.09 2j4aA1 PHE 417 HA -0.05 0.14 0.29 -0.75 4.62 4.24 2j4aA1 PHE 417 HB2 -0.03 0.23 -0.00 -0.04 3.15 3.30 2j4aA1 PHE 417 HB3 0.06 -0.07 0.06 -0.04 3.06 3.07 2j4aA1 PHE 417 HD2 -0.17 -0.01 -0.09 -0.04 7.28 6.97 2j4aA1 PHE 417 HE2 -0.54 0.00 -0.03 -0.04 7.38 6.78 2j4aA1 PHE 417 HZ -0.18 0.06 -0.02 -0.04 7.32 7.14 2j4aA1 TRP 418 H 0.37 0.09 -0.07 -0.55 7.97 7.81 2j4aA1 TRP 418 HA -0.21 0.07 0.38 -0.75 4.62 4.11 2j4aA1 TRP 418 HB2 0.01 0.04 0.11 -0.04 3.23 3.34 2j4aA1 TRP 418 HB3 0.00 0.02 0.09 -0.04 3.23 3.30 2j4aA1 TRP 418 HD1 -0.02 0.01 -0.06 -0.04 7.22 7.11 2j4aA1 TRP 418 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.10 2j4aA1 TRP 418 HE3 -0.37 -0.00 -0.00 -0.04 7.59 7.17 2j4aA1 TRP 418 HZ2 -0.04 0.01 -0.00 -0.04 7.44 7.37 2j4aA1 TRP 418 HZ3 -1.88 0.02 -0.12 -0.04 7.13 5.12 2j4aA1 TRP 418 HH2 -0.09 0.02 -0.01 -0.04 7.19 7.07 2j4aA1 PRO 419 HA -0.32 0.04 0.41 -0.51 4.44 4.07 2j4aA1 PRO 419 HB2 -0.02 0.15 0.03 -0.04 2.28 2.40 2j4aA1 PRO 419 HB3 -0.09 0.03 0.06 -0.04 2.02 1.98 2j4aA1 PRO 419 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 2j4aA1 PRO 419 HG3 0.06 0.05 0.03 -0.04 2.03 2.13 2j4aA1 PRO 419 HD2 0.18 -0.03 -0.35 -0.04 3.68 3.44 2j4aA1 PRO 419 HD3 0.33 0.06 0.05 -0.04 3.65 4.04 2j4aA1 LYS 420 H -0.07 0.45 -0.41 -0.55 8.42 7.84 2j4aA1 LYS 420 HA -0.06 0.01 0.46 -0.75 4.32 3.97 2j4aA1 LYS 420 HB2 -0.07 0.12 0.15 -0.04 1.87 2.03 2j4aA1 LYS 420 HB3 0.10 -0.05 0.01 -0.04 1.79 1.82 2j4aA1 LYS 420 HG2 0.03 -0.08 0.01 -0.04 1.46 1.38 2j4aA1 LYS 420 HG3 0.04 0.09 0.07 -0.04 1.46 1.62 2j4aA1 LYS 420 HD2 0.03 0.01 -0.17 -0.04 1.69 1.53 2j4aA1 LYS 420 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 2j4aA1 LYS 420 HE2 0.06 -0.09 -0.02 -0.04 2.99 2.90 2j4aA1 LYS 420 HE3 0.13 -0.01 0.00 -0.04 2.99 3.07 2j4aA1 LEU 421 H -0.35 0.55 -0.07 -0.55 8.37 7.96 2j4aA1 LEU 421 HA -0.22 0.04 0.48 -0.75 4.35 3.90 2j4aA1 LEU 421 HB2 -0.48 0.10 0.23 -0.04 1.64 1.45 2j4aA1 LEU 421 HB3 -0.50 -0.04 -0.04 -0.04 1.64 1.01 2j4aA1 LEU 421 HG -0.82 0.05 -0.00 -0.04 1.64 0.83 2j4aA1 LEU 421 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.71 2j4aA1 LEU 421 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 2j4aA1 LEU 422 H -0.60 0.57 -0.12 -0.55 8.37 7.67 2j4aA1 LEU 422 HA -0.40 -0.01 0.37 -0.75 4.35 3.55 2j4aA1 LEU 422 HB2 -0.42 0.20 0.11 -0.04 1.64 1.49 2j4aA1 LEU 422 HB3 -0.34 -0.05 0.05 -0.04 1.64 1.26 2j4aA1 LEU 422 HG -1.52 0.22 0.05 -0.04 1.64 0.34 2j4aA1 LEU 422 HD13 -0.60 -0.02 -0.04 -0.04 0.93 0.22 2j4aA1 LEU 422 HD23 -0.77 -0.02 -0.01 -0.04 0.89 0.05 2j4aA1 MET 423 H -0.21 0.35 -0.53 -0.55 8.47 7.54 2j4aA1 MET 423 HA -0.12 0.02 0.51 -0.75 4.52 4.18 2j4aA1 MET 423 HB2 -0.09 0.25 0.13 -0.04 2.15 2.39 2j4aA1 MET 423 HB3 -0.08 -0.06 0.04 -0.04 2.03 1.89 2j4aA1 MET 423 HG2 -0.09 -0.06 0.02 -0.04 2.63 2.45 2j4aA1 MET 423 HG3 -0.11 0.23 0.07 -0.04 2.56 2.70 2j4aA1 MET 423 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 2j4aA1 LYS 424 H -0.19 0.48 -0.21 -0.55 8.42 7.94 2j4aA1 LYS 424 HA -0.16 0.02 0.48 -0.75 4.32 3.91 2j4aA1 LYS 424 HB2 -0.22 0.18 0.16 -0.04 1.87 1.95 2j4aA1 LYS 424 HB3 -0.23 -0.05 0.05 -0.04 1.79 1.52 2j4aA1 LYS 424 HG2 -0.27 0.22 0.15 -0.04 1.46 1.53 2j4aA1 LYS 424 HG3 -0.60 -0.02 0.03 -0.04 1.46 0.82 2j4aA1 LYS 424 HD2 -0.31 0.01 -0.02 -0.04 1.69 1.33 2j4aA1 LYS 424 HD3 -0.18 -0.08 -0.06 -0.04 1.68 1.32 2j4aA1 LYS 424 HE2 -0.07 0.06 -0.03 -0.04 2.99 2.90 2j4aA1 LYS 424 HE3 -0.37 0.04 -0.07 -0.04 2.99 2.54 2j4aA1 VAL 425 H -0.16 0.33 -0.23 -0.55 8.24 7.63 2j4aA1 VAL 425 HA -0.09 0.05 0.39 -0.75 4.13 3.73 2j4aA1 VAL 425 HB -0.13 0.19 0.14 -0.04 2.12 2.27 2j4aA1 VAL 425 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 2j4aA1 VAL 425 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.85 2j4aA1 THR 426 H -0.11 0.40 -0.24 -0.55 8.28 7.78 2j4aA1 THR 426 HA -0.06 0.02 0.42 -0.75 4.39 4.01 2j4aA1 THR 426 HB -0.08 0.20 0.18 -0.04 4.32 4.58 2j4aA1 THR 426 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 2j4aA1 ASP 427 H -0.09 0.47 -0.21 -0.55 8.40 8.02 2j4aA1 ASP 427 HA -0.06 -0.01 0.41 -0.75 4.63 4.22 2j4aA1 ASP 427 HB2 -0.10 0.19 0.16 -0.04 2.71 2.91 2j4aA1 ASP 427 HB3 -0.08 -0.05 0.00 -0.04 2.70 2.53 2j4aA1 LEU 428 H -0.08 0.51 -0.28 -0.55 8.37 7.97 2j4aA1 LEU 428 HA -0.07 -0.00 0.48 -0.75 4.35 4.00 2j4aA1 LEU 428 HB2 -0.08 0.14 0.16 -0.04 1.64 1.82 2j4aA1 LEU 428 HB3 -0.07 -0.04 0.05 -0.04 1.64 1.53 2j4aA1 LEU 428 HG -0.11 0.05 0.01 -0.04 1.64 1.56 2j4aA1 LEU 428 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.70 2j4aA1 LEU 428 HD23 -0.10 0.05 -0.02 -0.04 0.89 0.77 2j4aA1 ARG 429 H -0.05 0.45 -0.19 -0.55 8.46 8.12 2j4aA1 ARG 429 HA -0.02 0.06 0.48 -0.75 4.34 4.11 2j4aA1 ARG 429 HB2 -0.03 0.10 0.13 -0.04 1.90 2.05 2j4aA1 ARG 429 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.74 2j4aA1 ARG 429 HG2 -0.04 0.41 0.09 -0.04 1.67 2.09 2j4aA1 ARG 429 HG3 -0.03 -0.09 -0.03 -0.04 1.67 1.48 2j4aA1 ARG 429 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2j4aA1 ARG 429 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.15 2j4aA1 MET 430 H -0.03 0.50 -0.20 -0.55 8.47 8.19 2j4aA1 MET 430 HA -0.01 0.01 0.44 -0.75 4.52 4.20 2j4aA1 MET 430 HB2 -0.03 0.17 0.14 -0.04 2.15 2.39 2j4aA1 MET 430 HB3 -0.02 -0.08 0.02 -0.04 2.03 1.92 2j4aA1 MET 430 HG2 -0.03 0.36 0.09 -0.04 2.63 3.01 2j4aA1 MET 430 HG3 -0.03 -0.06 -0.00 -0.04 2.56 2.43 2j4aA1 MET 430 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.02 2j4aA1 ILE 431 H -0.03 0.47 -0.18 -0.55 8.25 7.96 2j4aA1 ILE 431 HA -0.00 -0.02 0.41 -0.75 4.18 3.81 2j4aA1 ILE 431 HB -0.04 0.12 0.14 -0.04 1.89 2.06 2j4aA1 ILE 431 HG12 -0.03 -0.10 -0.02 -0.04 1.49 1.30 2j4aA1 ILE 431 HG13 -0.04 0.22 0.04 -0.04 1.21 1.39 2j4aA1 ILE 431 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 2j4aA1 ILE 431 HD13 -0.07 -0.01 -0.19 -0.04 0.88 0.57 2j4aA1 GLY 432 H -0.01 0.60 -0.18 -0.55 8.43 8.29 2j4aA1 GLY 432 HA2 0.01 -0.07 0.29 -0.51 4.01 3.72 2j4aA1 GLY 432 HA3 0.01 0.14 0.34 -0.51 4.01 3.99 2j4aA1 ALA 433 H 0.02 0.54 -0.07 -0.55 8.40 8.34 2j4aA1 ALA 433 HA 0.04 0.07 0.49 -0.75 4.34 4.19 2j4aA1 ALA 433 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 2j4aA1 CYS 434 H 0.02 0.64 -0.12 -0.55 8.50 8.49 2j4aA1 CYS 434 HA 0.01 -0.01 0.45 -0.75 4.58 4.27 2j4aA1 CYS 434 HB2 0.00 0.06 0.14 -0.04 2.97 3.13 2j4aA1 CYS 434 HB3 0.02 0.07 0.13 -0.04 2.97 3.15 2j4aA1 HIS 435 H 0.09 0.55 -0.36 -0.55 8.41 8.15 2j4aA1 HIS 435 HA -0.02 -0.03 0.50 -0.75 4.63 4.33 2j4aA1 HIS 435 HB2 -0.07 -0.04 0.07 -0.04 3.26 3.18 2j4aA1 HIS 435 HB3 -0.08 0.28 0.18 -0.04 3.20 3.53 2j4aA1 HIS 435 HD2 -0.07 -0.05 -0.04 -0.04 6.97 6.77 2j4aA1 HIS 435 HE1 -2.23 0.05 -0.06 -0.04 7.75 5.47 2j4aA1 ALA 436 H 0.04 0.39 -0.09 -0.55 8.40 8.20 2j4aA1 ALA 436 HA -0.06 0.09 0.45 -0.75 4.34 4.07 2j4aA1 ALA 436 HB3 0.04 0.06 0.17 -0.04 1.41 1.64 2j4aA1 SER 437 H -0.01 0.32 -0.31 -0.55 8.46 7.91 2j4aA1 SER 437 HA 0.02 0.05 0.50 -0.75 4.49 4.30 2j4aA1 SER 437 HB2 0.00 -0.02 0.11 -0.04 3.95 4.01 2j4aA1 SER 437 HB3 -0.01 0.19 0.19 -0.04 3.93 4.27 2j4aA1 ARG 438 H -0.05 0.42 -0.03 -0.55 8.46 8.24 2j4aA1 ARG 438 HA 0.03 -0.03 0.48 -0.75 4.34 4.08 2j4aA1 ARG 438 HB2 -0.01 0.00 0.20 -0.04 1.90 2.05 2j4aA1 ARG 438 HB3 -0.09 0.07 0.17 -0.04 1.80 1.90 2j4aA1 ARG 438 HG2 0.05 0.00 0.14 -0.04 1.67 1.82 2j4aA1 ARG 438 HG3 0.07 0.07 0.06 -0.04 1.67 1.83 2j4aA1 ARG 438 HD2 0.07 -0.08 0.11 -0.04 3.22 3.29 2j4aA1 ARG 438 HD3 0.02 -0.12 0.03 -0.04 3.22 3.11 2j4aA1 PHE 439 H -0.09 0.54 -0.35 -0.55 8.34 7.90 2j4aA1 PHE 439 HA -0.08 -0.02 0.43 -0.75 4.62 4.20 2j4aA1 PHE 439 HB2 -0.56 0.01 0.11 -0.04 3.15 2.67 2j4aA1 PHE 439 HB3 -0.17 0.26 0.20 -0.04 3.06 3.31 2j4aA1 PHE 439 HD2 -0.12 0.01 -0.04 -0.04 7.28 7.09 2j4aA1 PHE 439 HE2 -0.53 -0.01 -0.15 -0.04 7.38 6.64 2j4aA1 PHE 439 HZ -0.08 -0.07 -0.16 -0.04 7.32 6.97 2j4aA1 LEU 440 H 0.07 0.40 -0.11 -0.55 8.37 8.19 2j4aA1 LEU 440 HA -0.13 0.04 0.41 -0.75 4.35 3.92 2j4aA1 LEU 440 HB2 0.02 0.14 0.17 -0.04 1.64 1.93 2j4aA1 LEU 440 HB3 -0.00 -0.09 0.06 -0.04 1.64 1.57 2j4aA1 LEU 440 HG 0.10 0.26 0.19 -0.04 1.64 2.15 2j4aA1 LEU 440 HD13 0.03 -0.04 0.05 -0.04 0.93 0.93 2j4aA1 LEU 440 HD23 0.06 -0.00 0.05 -0.04 0.89 0.95 2j4aA1 HIS 441 H 0.07 0.32 -0.34 -0.55 8.41 7.92 2j4aA1 HIS 441 HA -0.06 0.00 0.47 -0.75 4.63 4.29 2j4aA1 HIS 441 HB2 -0.03 -0.02 0.12 -0.04 3.26 3.29 2j4aA1 HIS 441 HB3 -0.03 0.21 0.15 -0.04 3.20 3.48 2j4aA1 HIS 441 HD2 -0.02 0.05 -0.02 -0.04 6.97 6.94 2j4aA1 HIS 441 HE1 -0.03 -0.08 -0.01 -0.04 7.75 7.58 2j4aA1 MET 442 H -0.03 0.51 -0.13 -0.55 8.47 8.26 2j4aA1 MET 442 HA -0.20 -0.03 0.41 -0.75 4.52 3.95 2j4aA1 MET 442 HB2 0.03 0.21 0.20 -0.04 2.15 2.54 2j4aA1 MET 442 HB3 0.15 -0.07 -0.03 -0.04 2.03 2.03 2j4aA1 MET 442 HG2 0.06 -0.08 0.06 -0.04 2.63 2.63 2j4aA1 MET 442 HG3 0.09 0.26 0.11 -0.04 2.56 2.99 2j4aA1 MET 442 HE3 0.18 0.01 -0.27 -0.04 2.10 1.98 2j4aA1 LYS 443 H -0.25 0.50 -0.20 -0.55 8.42 7.92 2j4aA1 LYS 443 HA -0.47 0.02 0.35 -0.75 4.32 3.47 2j4aA1 LYS 443 HB2 -0.30 0.15 0.11 -0.04 1.87 1.79 2j4aA1 LYS 443 HB3 -0.36 -0.08 0.03 -0.04 1.79 1.34 2j4aA1 LYS 443 HG2 -0.97 -0.07 -0.01 -0.04 1.46 0.36 2j4aA1 LYS 443 HG3 -0.90 0.18 0.02 -0.04 1.46 0.72 2j4aA1 LYS 443 HD2 -0.52 0.04 -0.08 -0.04 1.69 1.09 2j4aA1 LYS 443 HD3 -0.31 0.00 -0.02 -0.04 1.68 1.32 2j4aA1 LYS 443 HE2 -0.23 -0.04 -0.01 -0.04 2.99 2.67 2j4aA1 LYS 443 HE3 -0.31 -0.05 -0.02 -0.04 2.99 2.58 2j4aA1 VAL 444 H -0.18 0.28 -0.48 -0.55 8.24 7.31 2j4aA1 VAL 444 HA -0.11 0.04 0.59 -0.75 4.13 3.90 2j4aA1 VAL 444 HB -0.13 0.14 0.18 -0.04 2.12 2.26 2j4aA1 VAL 444 HG13 -0.05 -0.04 -0.07 -0.04 0.97 0.77 2j4aA1 VAL 444 HG23 -0.06 0.02 0.03 -0.04 0.95 0.90 2j4aA1 GLU 445 H -0.30 0.49 0.05 -0.55 8.60 8.30 2j4aA1 GLU 445 HA -0.16 0.05 0.68 -0.75 4.29 4.11 2j4aA1 GLU 445 HB2 -0.38 0.08 0.09 -0.04 2.09 1.85 2j4aA1 GLU 445 HB3 -0.21 -0.15 0.09 -0.04 1.99 1.67 2j4aA1 GLU 445 HG2 -0.84 0.06 0.00 -0.04 2.34 1.52 2j4aA1 GLU 445 HG3 -0.44 0.13 0.00 -0.04 2.34 2.00 2j4aA1 CYS 446 H -0.11 0.67 -0.09 -0.55 8.50 8.42 2j4aA1 CYS 446 HA -0.11 0.14 1.02 -0.75 4.58 4.88 2j4aA1 CYS 446 HB2 -0.02 0.07 -0.07 -0.04 2.97 2.91 2j4aA1 CYS 446 HB3 -0.33 -0.07 0.00 -0.04 2.97 2.54 2j4aA1 PRO 447 HA 0.05 0.08 0.52 -0.51 4.44 4.58 2j4aA1 PRO 447 HB2 0.08 -0.12 0.05 -0.04 2.28 2.25 2j4aA1 PRO 447 HB3 0.04 0.07 0.12 -0.04 2.02 2.20 2j4aA1 PRO 447 HG2 0.11 -0.05 0.12 -0.04 2.03 2.17 2j4aA1 PRO 447 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 2j4aA1 PRO 447 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 2j4aA1 PRO 447 HD3 -0.00 0.18 0.18 -0.04 3.65 3.96 2j4aA1 THR 448 H 0.04 0.16 0.20 -0.55 8.28 8.13 2j4aA1 THR 448 HA 0.05 0.16 0.34 -0.75 4.39 4.19 2j4aA1 GLU 449 H 0.13 -0.00 -0.48 -0.55 8.60 7.70 2j4aA1 GLU 449 HA 0.13 0.14 0.43 -0.75 4.29 4.23 2j4aA1 GLU 449 HB2 0.09 -0.00 -0.03 -0.04 2.09 2.10 2j4aA1 GLU 449 HB3 0.07 0.02 0.04 -0.04 1.99 2.07 2j4aA1 GLU 449 HG2 0.05 0.00 -0.00 -0.04 2.34 2.35 2j4aA1 GLU 449 HG3 0.06 0.02 -0.03 -0.04 2.34 2.35 2j4aA1 LEU 450 H 0.29 0.54 -0.23 -0.55 8.37 8.42 2j4aA1 LEU 450 HA 0.09 0.11 0.62 -0.75 4.35 4.41 2j4aA1 LEU 450 HB2 0.30 0.13 -0.02 -0.04 1.64 2.01 2j4aA1 LEU 450 HB3 0.17 -0.03 0.08 -0.04 1.64 1.82 2j4aA1 LEU 450 HG 0.14 -0.05 -0.01 -0.04 1.64 1.68 2j4aA1 LEU 450 HD13 0.19 -0.01 0.02 -0.04 0.93 1.08 2j4aA1 LEU 450 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.80 2j4aA1 PHE 451 H 0.48 0.30 -0.53 -0.55 8.34 8.05 2j4aA1 PHE 451 HA 0.36 0.17 0.82 -0.75 4.62 5.22 2j4aA1 PHE 451 HB2 0.19 0.10 0.11 -0.04 3.15 3.51 2j4aA1 PHE 451 HB3 0.33 -0.03 -0.09 -0.04 3.06 3.24 2j4aA1 PHE 451 HD2 0.26 -0.02 -0.17 -0.04 7.28 7.32 2j4aA1 PHE 451 HE2 -0.08 0.03 -0.30 -0.04 7.38 7.00 2j4aA1 PHE 451 HZ -0.13 0.03 -0.71 -0.04 7.32 6.47 2j4aA1 PRO 452 HA 0.14 0.16 0.45 -0.51 4.44 4.67 2j4aA1 PRO 452 HB2 0.15 -0.25 0.08 -0.04 2.28 2.22 2j4aA1 PRO 452 HB3 0.07 0.03 0.12 -0.04 2.02 2.20 2j4aA1 PRO 452 HG2 -0.07 0.24 0.11 -0.04 2.03 2.27 2j4aA1 PRO 452 HG3 0.00 0.07 -0.03 -0.04 2.03 2.03 2j4aA1 PRO 452 HD2 0.13 -0.00 0.23 -0.04 3.68 4.00 2j4aA1 PRO 452 HD3 -0.01 0.56 0.21 -0.04 3.65 4.37 2j4aA1 PRO 453 HA 0.13 0.13 0.41 -0.51 4.44 4.60 2j4aA1 PRO 453 HB2 0.06 0.03 0.00 -0.04 2.28 2.33 2j4aA1 PRO 453 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 2j4aA1 PRO 453 HG2 0.06 -0.04 0.12 -0.04 2.03 2.13 2j4aA1 PRO 453 HG3 0.06 0.07 0.10 -0.04 2.03 2.21 2j4aA1 PRO 453 HD2 0.08 0.09 0.25 -0.04 3.68 4.06 2j4aA1 PRO 453 HD3 0.09 0.21 0.20 -0.04 3.65 4.12 2j4aA1 LEU 454 H 0.10 0.12 -0.19 -0.55 8.37 7.85 2j4aA1 LEU 454 HA 0.05 0.09 0.41 -0.75 4.35 4.14 2j4aA1 LEU 454 HB2 0.05 0.01 0.07 -0.04 1.64 1.72 2j4aA1 LEU 454 HB3 0.08 -0.03 0.06 -0.04 1.64 1.71 2j4aA1 LEU 454 HG 0.03 0.03 -0.22 -0.04 1.64 1.44 2j4aA1 LEU 454 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2j4aA1 LEU 454 HD23 0.02 -0.03 0.02 -0.04 0.89 0.85 2j4aA1 PHE 455 H 0.30 0.08 -0.25 -0.55 8.34 7.91 2j4aA1 PHE 455 HA 0.13 0.02 0.31 -0.75 4.62 4.32 2j4aA1 PHE 455 HB2 0.14 -0.07 0.09 -0.04 3.15 3.28 2j4aA1 PHE 455 HB3 0.26 0.19 0.06 -0.04 3.06 3.53 2j4aA1 PHE 455 HD2 0.39 -0.03 -0.01 -0.04 7.28 7.58 2j4aA1 PHE 455 HE2 0.19 0.00 -0.07 -0.04 7.38 7.46 2j4aA1 PHE 455 HZ 0.35 0.01 -0.07 -0.04 7.32 7.57 2j4aA1 LEU 456 H 0.28 0.39 -0.33 -0.55 8.37 8.17 2j4aA1 LEU 456 HA 0.23 0.08 0.35 -0.75 4.35 4.26 2j4aA1 LEU 456 HB2 0.14 0.05 0.07 -0.04 1.64 1.86 2j4aA1 LEU 456 HB3 0.12 -0.02 -0.05 -0.04 1.64 1.65 2j4aA1 LEU 456 HG 0.37 0.05 -0.19 -0.04 1.64 1.84 2j4aA1 LEU 456 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 2j4aA1 LEU 456 HD23 0.13 0.00 -0.08 -0.04 0.89 0.91 2j4aA1 GLU 457 H 0.05 0.55 -0.05 -0.55 8.60 8.61 2j4aA1 GLU 457 HA -0.01 0.01 0.35 -0.75 4.29 3.89 2j4aA1 GLU 457 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 2j4aA1 GLU 457 HB3 -0.01 0.03 0.15 -0.04 1.99 2.11 2j4aA1 GLU 457 HG2 -0.04 0.04 -0.19 -0.04 2.34 2.12 2j4aA1 GLU 457 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.29 2j4aA1 VAL 458 H -0.16 0.51 -0.20 -0.55 8.24 7.83 2j4aA1 VAL 458 HA -0.24 0.06 0.53 -0.75 4.13 3.72 2j4aA1 VAL 458 HB -0.69 0.06 0.06 -0.04 2.12 1.50 2j4aA1 VAL 458 HG13 -0.89 -0.02 -0.11 -0.04 0.97 -0.08 2j4aA1 VAL 458 HG23 -0.18 -0.02 -0.03 -0.04 0.95 0.68 2j4aA1 PHE 459 H -0.37 0.33 -0.18 -0.55 8.34 7.57 2j4aA1 PHE 459 HA -0.25 0.22 0.98 -0.75 4.62 4.82 2j4aA1 PHE 459 HB2 -1.72 0.06 0.05 -0.04 3.15 1.49 2j4aA1 PHE 459 HB3 -0.95 -0.04 0.17 -0.04 3.06 2.20 2j4aA1 PHE 459 HD2 -0.35 0.15 0.02 -0.04 7.28 7.05 2j4aA1 PHE 459 HE2 0.12 -0.12 -0.03 -0.04 7.38 7.32 2j4aA1 PHE 459 HZ -0.08 -0.09 -0.11 -0.04 7.32 7.00 2j4aA1 GLU 460 H -0.10 0.21 -0.28 -0.55 8.60 7.88 2j4aA1 GLU 460 HA 0.15 -0.14 0.21 -0.75 4.29 3.75 2j4aA1 GLU 460 HB2 0.01 0.23 0.09 -0.04 2.09 2.38 2j4aA1 GLU 460 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 2j4aA1 GLU 460 HG2 0.03 -0.12 -0.01 -0.04 2.34 2.20 2j4aA1 GLU 460 HG3 0.06 -0.03 0.03 -0.04 2.34 2.36