============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 25 0.840 13.572 89.671 58.908 -99.200 -91.000 PHE 53 1.000 18.656 72.878 54.109 -99.200 -91.000 TRP 58 1.040 24.657 78.583 63.573 -99.200 -91.000 TRP6 58 1.020 24.713 76.986 65.304 -99.200 -91.000 HIS 64 0.900 37.983 72.860 64.356 -99.200 -91.000 PHE 65 1.000 27.880 69.741 64.096 -99.200 -91.000 TRP 81 1.040 14.321 71.578 67.706 -99.200 -91.000 TRP6 81 1.020 12.853 70.031 68.656 -99.200 -91.000 PHE 89 1.000 11.805 80.594 69.202 -99.200 -91.000 HIS 91 0.900 21.002 88.266 68.819 -99.200 -91.000 HIS 107 0.900 5.331 91.057 65.248 -99.200 -91.000 HIS 109 0.900 1.406 91.611 69.640 -99.200 -91.000 HIS 114 0.900 -0.223 85.944 76.778 -99.200 -91.000 PHE 122 1.000 5.171 85.308 72.135 -99.200 -91.000 PHE 152 1.000 31.032 72.238 68.747 -99.200 -91.000 TYR 173 0.840 34.539 77.404 77.955 -99.200 -91.000 TYR 179 0.840 33.763 89.577 69.767 -99.200 -91.000 HIS 182 0.900 41.612 90.238 74.945 -99.200 -91.000 TYR 184 0.840 30.291 94.253 73.058 -99.200 -91.000 PHE 191 1.000 33.258 83.830 78.684 -99.200 -91.000 HIS 211 0.900 3.457 73.503 78.495 -99.200 -91.000 PHE 213 1.000 6.456 79.355 72.203 -99.200 -91.000 PHE 214 1.000 10.332 74.974 69.938 -99.200 -91.000 PHE 215 1.000 1.624 71.011 65.645 -99.200 -91.000 PHE 226 1.000 -8.471 76.591 55.870 -99.200 -91.000 HIS 235 0.900 -23.869 84.344 54.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lbdA1 SER 225 HA -0.01 -0.01 0.16 -0.75 4.49 3.88 1lbdA1 SER 225 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 1lbdA1 SER 225 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 1lbdA1 ALA 226 H 0.01 0.25 0.14 -0.55 8.40 8.25 1lbdA1 ALA 226 HA 0.00 0.20 0.93 -0.75 4.34 4.72 1lbdA1 ALA 226 HB3 0.00 0.03 0.00 -0.04 1.41 1.41 1lbdA1 ASN 227 H 0.01 0.19 0.05 -0.55 8.53 8.24 1lbdA1 ASN 227 HA 0.02 0.41 0.46 -0.75 4.76 4.89 1lbdA1 ASN 227 HB2 0.03 0.05 0.13 -0.04 2.88 3.05 1lbdA1 ASN 227 HB3 0.02 0.04 -0.03 -0.04 2.79 2.78 1lbdA1 ASN 227 HD21 0.08 -0.07 0.14 -0.04 7.03 7.15 1lbdA1 ASN 227 HD22 0.07 0.06 0.09 -0.04 7.74 7.92 1lbdA1 GLU 228 H 0.01 0.02 -0.86 -0.55 8.60 7.23 1lbdA1 GLU 228 HA 0.01 0.11 0.44 -0.75 4.29 4.10 1lbdA1 GLU 228 HB2 0.01 0.03 -0.11 -0.04 2.09 1.98 1lbdA1 GLU 228 HB3 0.01 0.05 -0.14 -0.04 1.99 1.87 1lbdA1 GLU 228 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1lbdA1 GLU 228 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1lbdA1 ASP 229 H 0.02 0.25 -0.17 -0.55 8.40 7.94 1lbdA1 ASP 229 HA 0.13 0.22 0.84 -0.75 4.63 5.07 1lbdA1 ASP 229 HB2 0.04 0.04 0.01 -0.04 2.71 2.76 1lbdA1 ASP 229 HB3 0.14 0.01 0.10 -0.04 2.70 2.90 1lbdA1 MET 230 H 0.00 0.07 -0.42 -0.55 8.47 7.57 1lbdA1 MET 230 HA -0.11 0.15 0.44 -0.75 4.52 4.24 1lbdA1 MET 230 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 1lbdA1 MET 230 HB3 -0.02 -0.04 -0.07 -0.04 2.03 1.87 1lbdA1 MET 230 HG2 -0.03 0.07 -0.30 -0.04 2.63 2.33 1lbdA1 MET 230 HG3 -0.04 -0.10 -0.27 -0.04 2.56 2.11 1lbdA1 MET 230 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 1lbdA1 PRO 231 HA 0.01 0.04 0.72 -0.51 4.44 4.71 1lbdA1 PRO 231 HB2 -0.00 -0.14 0.13 -0.04 2.28 2.22 1lbdA1 PRO 231 HB3 -0.00 0.24 0.15 -0.04 2.02 2.36 1lbdA1 PRO 231 HG2 -0.04 -0.15 0.22 -0.04 2.03 2.03 1lbdA1 PRO 231 HG3 -0.03 0.12 0.08 -0.04 2.03 2.16 1lbdA1 PRO 231 HD2 -0.09 0.11 0.06 -0.04 3.68 3.72 1lbdA1 PRO 231 HD3 -0.05 0.23 -0.15 -0.04 3.65 3.64 1lbdA1 VAL 232 H 0.02 0.25 0.25 -0.55 8.24 8.21 1lbdA1 VAL 232 HA -0.03 0.09 0.29 -0.75 4.13 3.73 1lbdA1 VAL 232 HB 0.06 -0.02 0.10 -0.04 2.12 2.22 1lbdA1 VAL 232 HG13 -0.30 0.01 -0.16 -0.04 0.97 0.48 1lbdA1 VAL 232 HG23 0.05 0.03 0.02 -0.04 0.95 1.02 1lbdA1 GLU 233 H 0.02 0.09 -0.32 -0.55 8.60 7.84 1lbdA1 GLU 233 HA 0.02 0.05 0.36 -0.75 4.29 3.96 1lbdA1 GLU 233 HB2 0.01 0.03 0.04 -0.04 2.09 2.14 1lbdA1 GLU 233 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 1lbdA1 GLU 233 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1lbdA1 GLU 233 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 1lbdA1 ARG 234 H -0.01 0.40 -0.16 -0.55 8.46 8.14 1lbdA1 ARG 234 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1lbdA1 ARG 234 HB2 -0.03 -0.00 0.20 -0.04 1.90 2.02 1lbdA1 ARG 234 HB3 -0.05 0.05 0.06 -0.04 1.80 1.81 1lbdA1 ARG 234 HG2 -0.05 0.16 0.07 -0.04 1.67 1.81 1lbdA1 ARG 234 HG3 -0.03 -0.08 0.08 -0.04 1.67 1.60 1lbdA1 ARG 234 HD2 -0.03 0.00 0.02 -0.04 3.22 3.17 1lbdA1 ARG 234 HD3 -0.02 -0.07 0.04 -0.04 3.22 3.12 1lbdA1 ILE 235 H -0.02 0.25 -0.17 -0.55 8.25 7.77 1lbdA1 ILE 235 HA -0.01 0.12 0.44 -0.75 4.18 3.97 1lbdA1 ILE 235 HB 0.01 0.02 0.05 -0.04 1.89 1.92 1lbdA1 ILE 235 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.35 1lbdA1 ILE 235 HG13 0.05 0.00 -0.05 -0.04 1.21 1.17 1lbdA1 ILE 235 HG23 0.12 0.01 -0.25 -0.04 0.93 0.77 1lbdA1 ILE 235 HD13 -0.05 0.02 -0.03 -0.04 0.88 0.78 1lbdA1 LEU 236 H 0.00 0.41 -0.32 -0.55 8.37 7.92 1lbdA1 LEU 236 HA 0.04 0.07 0.45 -0.75 4.35 4.16 1lbdA1 LEU 236 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 1lbdA1 LEU 236 HB3 0.02 0.13 0.14 -0.04 1.64 1.89 1lbdA1 LEU 236 HG 0.02 -0.13 -0.09 -0.04 1.64 1.40 1lbdA1 LEU 236 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 1lbdA1 LEU 236 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 1lbdA1 GLU 237 H 0.01 0.59 0.02 -0.55 8.60 8.68 1lbdA1 GLU 237 HA 0.02 -0.06 0.35 -0.75 4.29 3.84 1lbdA1 GLU 237 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 1lbdA1 GLU 237 HB3 -0.01 0.25 0.22 -0.04 1.99 2.40 1lbdA1 GLU 237 HG2 0.01 -0.07 0.04 -0.04 2.34 2.27 1lbdA1 GLU 237 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.26 1lbdA1 ALA 238 H 0.01 0.49 -0.19 -0.55 8.40 8.17 1lbdA1 ALA 238 HA -0.01 0.03 0.33 -0.75 4.34 3.94 1lbdA1 ALA 238 HB3 -0.17 0.08 -0.07 -0.04 1.41 1.21 1lbdA1 GLU 239 H 0.17 0.36 -0.20 -0.55 8.60 8.39 1lbdA1 GLU 239 HA 0.31 0.08 0.44 -0.75 4.29 4.37 1lbdA1 GLU 239 HB2 0.12 0.10 0.24 -0.04 2.09 2.51 1lbdA1 GLU 239 HB3 0.08 -0.08 0.00 -0.04 1.99 1.96 1lbdA1 GLU 239 HG2 0.35 0.09 0.11 -0.04 2.34 2.85 1lbdA1 GLU 239 HG3 0.12 -0.05 0.10 -0.04 2.34 2.47 1lbdA1 LEU 240 H 0.08 0.55 -0.02 -0.55 8.37 8.44 1lbdA1 LEU 240 HA 0.05 -0.04 0.39 -0.75 4.35 3.99 1lbdA1 LEU 240 HB2 0.04 0.15 0.13 -0.04 1.64 1.92 1lbdA1 LEU 240 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 1lbdA1 LEU 240 HG 0.04 -0.02 0.05 -0.04 1.64 1.68 1lbdA1 LEU 240 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1lbdA1 LEU 240 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1lbdA1 ALA 241 H 0.05 0.59 -0.27 -0.55 8.40 8.22 1lbdA1 ALA 241 HA 0.01 -0.08 0.24 -0.75 4.34 3.76 1lbdA1 ALA 241 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1lbdA1 VAL 242 H 0.06 0.35 -1.00 -0.55 8.24 7.11 1lbdA1 VAL 242 HA 0.01 0.03 0.67 -0.75 4.13 4.09 1lbdA1 VAL 242 HB 0.09 0.03 -0.42 -0.04 2.12 1.78 1lbdA1 VAL 242 HG13 0.15 0.04 0.07 -0.04 0.97 1.18 1lbdA1 VAL 242 HG23 0.05 -0.02 0.09 -0.04 0.95 1.02 1lbdA1 GLU 243 H 0.03 0.39 0.14 -0.55 8.60 8.61 1lbdA1 GLU 243 HA 0.04 0.05 0.47 -0.75 4.29 4.10 1lbdA1 GLU 243 HB2 0.04 -0.03 0.15 -0.04 2.09 2.22 1lbdA1 GLU 243 HB3 0.03 -0.04 0.10 -0.04 1.99 2.04 1lbdA1 GLU 243 HG2 0.08 -0.08 -0.07 -0.04 2.34 2.22 1lbdA1 GLU 243 HG3 0.10 0.16 0.00 -0.04 2.34 2.56 1lbdA1 PRO 244 HA -0.12 0.03 0.39 -0.51 4.44 4.24 1lbdA1 PRO 244 HB2 -0.77 -0.04 -0.02 -0.04 2.28 1.40 1lbdA1 PRO 244 HB3 -0.22 0.24 0.18 -0.04 2.02 2.18 1lbdA1 PRO 244 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 1lbdA1 PRO 244 HG3 -0.01 0.03 0.15 -0.04 2.03 2.16 1lbdA1 PRO 244 HD2 0.16 0.03 0.18 -0.04 3.68 4.01 1lbdA1 PRO 244 HD3 0.07 0.10 0.27 -0.04 3.65 4.05 1lbdA1 LYS 245 H -0.15 0.09 0.20 -0.55 8.42 8.01 1lbdA1 LYS 245 HA -0.00 0.19 0.51 -0.75 4.32 4.26 1lbdA1 LYS 245 HB2 -0.05 -0.16 0.10 -0.04 1.87 1.72 1lbdA1 LYS 245 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.87 1lbdA1 LYS 245 HG2 -0.03 0.20 0.04 -0.04 1.46 1.63 1lbdA1 LYS 245 HG3 -0.06 0.01 0.15 -0.04 1.46 1.52 1lbdA1 LYS 245 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.59 1lbdA1 LYS 245 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1lbdA1 LYS 245 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1lbdA1 LYS 245 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1lbdA1 THR 246 H 0.08 0.24 0.19 -0.55 8.28 8.24 1lbdA1 THR 246 HA 0.39 0.13 0.43 -0.75 4.39 4.59 1lbdA1 THR 246 HB 0.07 -0.01 0.00 -0.04 4.32 4.34 1lbdA1 THR 246 HG23 0.08 0.01 -0.01 -0.04 1.22 1.26 1lbdA1 GLU 247 H 0.02 0.06 -0.30 -0.55 8.60 7.83 1lbdA1 GLU 247 HA 0.03 0.10 0.42 -0.75 4.29 4.08 1lbdA1 GLU 247 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1lbdA1 GLU 247 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.87 1lbdA1 GLU 247 HG2 0.00 0.00 -0.06 -0.04 2.34 2.24 1lbdA1 GLU 247 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 1lbdA1 THR 248 H -0.06 0.19 -0.42 -0.55 8.28 7.44 1lbdA1 THR 248 HA -0.05 0.07 0.52 -0.75 4.39 4.18 1lbdA1 THR 248 HB -0.35 0.12 0.03 -0.04 4.32 4.07 1lbdA1 THR 248 HG23 -0.10 0.04 -0.06 -0.04 1.22 1.07 1lbdA1 TYR 249 H -0.12 0.41 -0.00 -0.55 8.29 8.02 1lbdA1 TYR 249 HA 0.02 0.11 0.35 -0.75 4.56 4.29 1lbdA1 TYR 249 HB2 0.01 -0.01 0.13 -0.04 3.06 3.15 1lbdA1 TYR 249 HB3 0.02 0.02 0.01 -0.04 2.98 2.99 1lbdA1 TYR 249 HD2 0.03 0.04 -0.01 -0.04 7.15 7.16 1lbdA1 TYR 249 HE2 0.03 0.04 -0.10 -0.04 6.85 6.77 1lbdA1 VAL 250 H 0.14 0.37 -0.28 -0.55 8.24 7.92 1lbdA1 VAL 250 HA 0.06 0.04 0.19 -0.75 4.13 3.67 1lbdA1 VAL 250 HB 0.05 0.06 0.02 -0.04 2.12 2.20 1lbdA1 VAL 250 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.83 1lbdA1 VAL 250 HG23 0.06 0.06 0.05 -0.04 0.95 1.08 1lbdA1 GLU 251 H 0.03 0.35 -0.35 -0.55 8.60 8.09 1lbdA1 GLU 251 HA 0.02 -0.06 0.56 -0.75 4.29 4.05 1lbdA1 GLU 251 HB2 0.00 0.11 0.10 -0.04 2.09 2.25 1lbdA1 GLU 251 HB3 0.01 -0.09 -0.07 -0.04 1.99 1.80 1lbdA1 GLU 251 HG2 0.01 -0.08 -0.10 -0.04 2.34 2.13 1lbdA1 GLU 251 HG3 0.02 0.23 0.07 -0.04 2.34 2.62 1lbdA1 ALA 252 H 0.04 0.53 -0.27 -0.55 8.40 8.15 1lbdA1 ALA 252 HA 0.02 0.03 0.35 -0.75 4.34 3.98 1lbdA1 ALA 252 HB3 0.04 0.07 -0.05 -0.04 1.41 1.43 1lbdA1 ASN 253 H 0.06 0.49 -0.06 -0.55 8.53 8.47 1lbdA1 ASN 253 HA 0.04 0.17 0.70 -0.75 4.76 4.91 1lbdA1 ASN 253 HB2 0.02 0.00 0.17 -0.04 2.88 3.03 1lbdA1 ASN 253 HB3 0.07 -0.10 0.09 -0.04 2.79 2.81 1lbdA1 ASN 253 HD21 0.05 -0.03 -0.19 -0.04 7.03 6.81 1lbdA1 ASN 253 HD22 0.01 -0.02 -0.14 -0.04 7.74 7.55 1lbdA1 MET 254 H 0.03 0.04 -0.52 -0.55 8.47 7.47 1lbdA1 MET 254 HA 0.01 0.14 0.79 -0.75 4.52 4.70 1lbdA1 MET 254 HB2 0.02 0.50 0.16 -0.04 2.15 2.78 1lbdA1 MET 254 HB3 0.01 -0.16 0.03 -0.04 2.03 1.87 1lbdA1 MET 254 HG2 0.01 -0.02 0.13 -0.04 2.63 2.71 1lbdA1 MET 254 HG3 0.01 0.01 0.05 -0.04 2.56 2.59 1lbdA1 MET 254 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1lbdA1 GLY 255 H 0.02 0.29 -0.06 -0.55 8.43 8.12 1lbdA1 GLY 255 HA2 0.01 0.06 0.40 -0.51 4.01 3.98 1lbdA1 GLY 255 HA3 0.01 0.14 0.72 -0.51 4.01 4.37 1lbdA1 LEU 256 H 0.01 0.03 -0.16 -0.55 8.37 7.71 1lbdA1 LEU 256 HA 0.01 0.09 0.26 -0.75 4.35 3.95 1lbdA1 LEU 256 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 1lbdA1 LEU 256 HB3 0.01 -0.02 0.04 -0.04 1.64 1.62 1lbdA1 LEU 256 HG 0.01 0.04 -0.02 -0.04 1.64 1.62 1lbdA1 LEU 256 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1lbdA1 LEU 256 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1lbdA1 ASN 257 H 0.01 0.12 -0.57 -0.55 8.53 7.53 1lbdA1 ASN 257 HA 0.00 0.07 0.51 -0.75 4.76 4.59 1lbdA1 ASN 257 HB2 -0.00 -0.02 0.04 -0.04 2.88 2.85 1lbdA1 ASN 257 HB3 0.00 -0.10 -0.04 -0.04 2.79 2.61 1lbdA1 ASN 257 HD21 0.00 -0.08 -0.05 -0.04 7.03 6.86 1lbdA1 ASN 257 HD22 0.00 0.34 -0.21 -0.04 7.74 7.84 1lbdA1 PRO 258 HA 0.00 0.14 0.60 -0.51 4.44 4.67 1lbdA1 PRO 258 HB2 -0.00 0.01 0.13 -0.04 2.28 2.38 1lbdA1 PRO 258 HB3 0.00 -0.01 0.19 -0.04 2.02 2.16 1lbdA1 PRO 258 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1lbdA1 PRO 258 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 1lbdA1 PRO 258 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 1lbdA1 PRO 258 HD3 0.00 0.24 0.15 -0.04 3.65 4.00 1lbdA1 SER 259 H -0.00 0.13 0.09 -0.55 8.46 8.13 1lbdA1 SER 259 HA -0.00 -0.02 0.36 -0.75 4.49 4.08 1lbdA1 SER 259 HB2 -0.00 0.25 -0.11 -0.04 3.95 4.04 1lbdA1 SER 259 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 1lbdA1 SER 260 H 0.00 0.23 -1.15 -0.55 8.46 7.00 1lbdA1 SER 260 HA 0.01 0.16 0.30 -0.75 4.49 4.21 1lbdA1 SER 260 HB2 0.01 0.07 -0.16 -0.04 3.95 3.82 1lbdA1 SER 260 HB3 0.02 0.00 0.01 -0.04 3.93 3.92 1lbdA1 PRO 261 HA 0.02 0.06 0.32 -0.51 4.44 4.33 1lbdA1 PRO 261 HB2 0.03 0.03 0.13 -0.04 2.28 2.43 1lbdA1 PRO 261 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 1lbdA1 PRO 261 HG2 0.01 0.08 0.09 -0.04 2.03 2.17 1lbdA1 PRO 261 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 1lbdA1 PRO 261 HD2 0.02 0.10 0.08 -0.04 3.68 3.83 1lbdA1 PRO 261 HD3 0.01 0.14 0.16 -0.04 3.65 3.93 1lbdA1 ASN 262 H 0.03 0.73 -0.67 -0.55 8.53 8.08 1lbdA1 ASN 262 HA 0.13 0.17 0.54 -0.75 4.76 4.85 1lbdA1 ASN 262 HB2 0.04 -0.04 0.15 -0.04 2.88 2.99 1lbdA1 ASN 262 HB3 0.10 -0.01 0.02 -0.04 2.79 2.86 1lbdA1 ASN 262 HD21 0.03 0.01 -0.11 -0.04 7.03 6.92 1lbdA1 ASN 262 HD22 0.05 0.08 -0.29 -0.04 7.74 7.54 1lbdA1 ASP 263 H 0.01 0.24 0.14 -0.55 8.40 8.24 1lbdA1 ASP 263 HA -0.15 0.24 0.53 -0.75 4.63 4.49 1lbdA1 ASP 263 HB2 -0.03 0.08 0.12 -0.04 2.71 2.84 1lbdA1 ASP 263 HB3 -0.05 -0.02 0.21 -0.04 2.70 2.80 1lbdA1 PRO 264 HA -0.12 0.03 0.10 -0.51 4.44 3.94 1lbdA1 PRO 264 HB2 -0.27 -0.03 0.12 -0.04 2.28 2.05 1lbdA1 PRO 264 HB3 -0.18 0.03 -0.02 -0.04 2.02 1.81 1lbdA1 PRO 264 HG2 -1.15 0.06 0.08 -0.04 2.03 0.98 1lbdA1 PRO 264 HG3 -0.41 0.13 0.02 -0.04 2.03 1.73 1lbdA1 PRO 264 HD2 -0.61 -0.01 0.18 -0.04 3.68 3.20 1lbdA1 PRO 264 HD3 -0.78 0.48 0.40 -0.04 3.65 3.71 1lbdA1 VAL 265 H -0.18 0.15 -0.09 -0.55 8.24 7.57 1lbdA1 VAL 265 HA -0.09 0.06 0.36 -0.75 4.13 3.70 1lbdA1 VAL 265 HB -0.08 0.01 0.05 -0.04 2.12 2.05 1lbdA1 VAL 265 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.85 1lbdA1 VAL 265 HG23 -0.09 0.02 0.05 -0.04 0.95 0.88 1lbdA1 THR 266 H -0.08 0.18 -0.10 -0.55 8.28 7.74 1lbdA1 THR 266 HA -0.05 0.05 0.42 -0.75 4.39 4.06 1lbdA1 THR 266 HB -0.04 0.12 0.03 -0.04 4.32 4.39 1lbdA1 THR 266 HG23 -0.03 -0.00 0.02 -0.04 1.22 1.17 1lbdA1 ASN 267 H -0.06 0.49 -0.16 -0.55 8.53 8.25 1lbdA1 ASN 267 HA -0.04 0.03 0.40 -0.75 4.76 4.39 1lbdA1 ASN 267 HB2 -0.07 0.21 0.14 -0.04 2.88 3.11 1lbdA1 ASN 267 HB3 -0.05 -0.03 -0.05 -0.04 2.79 2.62 1lbdA1 ASN 267 HD21 -0.01 0.08 -0.15 -0.04 7.03 6.90 1lbdA1 ASN 267 HD22 -0.03 -0.06 -0.04 -0.04 7.74 7.58 1lbdA1 ILE 268 H -0.09 0.51 -0.00 -0.55 8.25 8.11 1lbdA1 ILE 268 HA -0.13 0.11 0.44 -0.75 4.18 3.84 1lbdA1 ILE 268 HB -0.12 0.03 0.20 -0.04 1.89 1.96 1lbdA1 ILE 268 HG12 -0.21 0.05 -0.07 -0.04 1.49 1.21 1lbdA1 ILE 268 HG13 -0.14 0.12 0.11 -0.04 1.21 1.26 1lbdA1 ILE 268 HG23 -0.22 -0.01 -0.12 -0.04 0.93 0.54 1lbdA1 ILE 268 HD13 -0.23 -0.01 -0.02 -0.04 0.88 0.58 1lbdA1 CYS 269 H -0.07 0.72 -0.05 -0.55 8.50 8.55 1lbdA1 CYS 269 HA -0.06 -0.05 0.33 -0.75 4.58 4.04 1lbdA1 CYS 269 HB2 -0.05 0.20 0.25 -0.04 2.97 3.33 1lbdA1 CYS 269 HB3 -0.05 -0.03 0.01 -0.04 2.97 2.85 1lbdA1 GLN 270 H -0.06 0.47 -0.41 -0.55 8.47 7.92 1lbdA1 GLN 270 HA -0.04 -0.02 0.46 -0.75 4.36 4.01 1lbdA1 GLN 270 HB2 -0.03 -0.04 0.11 -0.04 2.15 2.14 1lbdA1 GLN 270 HB3 -0.04 0.13 0.33 -0.04 2.02 2.40 1lbdA1 GLN 270 HG2 -0.03 -0.07 -0.35 -0.04 2.40 1.91 1lbdA1 GLN 270 HG3 -0.02 -0.04 -0.02 -0.04 2.39 2.27 1lbdA1 GLN 270 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 1lbdA1 GLN 270 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 1lbdA1 ALA 271 H -0.06 0.76 0.07 -0.55 8.40 8.63 1lbdA1 ALA 271 HA -0.03 -0.06 0.35 -0.75 4.34 3.84 1lbdA1 ALA 271 HB3 -0.06 0.01 0.14 -0.04 1.41 1.46 1lbdA1 ALA 272 H -0.07 0.62 -0.16 -0.55 8.40 8.25 1lbdA1 ALA 272 HA -0.06 -0.01 0.46 -0.75 4.34 3.98 1lbdA1 ALA 272 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 1lbdA1 ASP 273 H -0.07 0.47 -0.11 -0.55 8.40 8.14 1lbdA1 ASP 273 HA -0.10 -0.06 0.31 -0.75 4.63 4.02 1lbdA1 ASP 273 HB2 -0.07 0.15 0.26 -0.04 2.71 3.00 1lbdA1 ASP 273 HB3 -0.05 0.36 0.32 -0.04 2.70 3.29 1lbdA1 LYS 274 H -0.02 0.54 -0.04 -0.55 8.42 8.34 1lbdA1 LYS 274 HA 0.06 0.02 0.40 -0.75 4.32 4.04 1lbdA1 LYS 274 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 1lbdA1 LYS 274 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.80 1lbdA1 LYS 274 HG2 0.00 -0.04 -0.24 -0.04 1.46 1.14 1lbdA1 LYS 274 HG3 0.03 -0.01 -0.40 -0.04 1.46 1.03 1lbdA1 LYS 274 HD2 0.07 -0.05 0.06 -0.04 1.69 1.73 1lbdA1 LYS 274 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 1lbdA1 LYS 274 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1lbdA1 LYS 274 HE3 -0.02 0.04 -0.11 -0.04 2.99 2.86 1lbdA1 GLN 275 H -0.00 0.60 -0.18 -0.55 8.47 8.33 1lbdA1 GLN 275 HA 0.05 -0.01 0.47 -0.75 4.36 4.11 1lbdA1 GLN 275 HB2 -0.01 0.12 0.24 -0.04 2.15 2.46 1lbdA1 GLN 275 HB3 0.06 -0.06 0.09 -0.04 2.02 2.07 1lbdA1 GLN 275 HG2 0.04 -0.19 0.11 -0.04 2.40 2.32 1lbdA1 GLN 275 HG3 -0.00 0.60 0.23 -0.04 2.39 3.18 1lbdA1 GLN 275 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1lbdA1 GLN 275 HE22 0.01 -0.13 0.05 -0.04 7.69 7.58 1lbdA1 LEU 276 H -0.04 0.64 -0.02 -0.55 8.37 8.40 1lbdA1 LEU 276 HA -0.03 -0.02 0.22 -0.75 4.35 3.77 1lbdA1 LEU 276 HB2 -0.13 -0.03 0.07 -0.04 1.64 1.51 1lbdA1 LEU 276 HB3 -0.10 0.20 0.18 -0.04 1.64 1.88 1lbdA1 LEU 276 HG -0.08 -0.02 -0.19 -0.04 1.64 1.30 1lbdA1 LEU 276 HD13 -0.07 -0.02 0.03 -0.04 0.93 0.83 1lbdA1 LEU 276 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.68 1lbdA1 PHE 277 H 0.12 0.48 -0.22 -0.55 8.34 8.16 1lbdA1 PHE 277 HA 0.01 -0.09 0.41 -0.75 4.62 4.20 1lbdA1 PHE 277 HB2 -0.01 0.10 0.16 -0.04 3.15 3.36 1lbdA1 PHE 277 HB3 0.01 0.07 0.03 -0.04 3.06 3.13 1lbdA1 PHE 277 HD2 0.00 -0.04 0.07 -0.04 7.28 7.27 1lbdA1 PHE 277 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 1lbdA1 PHE 277 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 1lbdA1 THR 278 H 0.14 0.57 -0.04 -0.55 8.28 8.40 1lbdA1 THR 278 HA 0.07 0.03 0.29 -0.75 4.39 4.02 1lbdA1 THR 278 HB 0.06 -0.05 0.11 -0.04 4.32 4.40 1lbdA1 THR 278 HG23 0.04 -0.02 0.14 -0.04 1.22 1.33 1lbdA1 LEU 279 H 0.16 0.23 -1.18 -0.55 8.37 7.03 1lbdA1 LEU 279 HA 0.19 0.09 0.62 -0.75 4.35 4.49 1lbdA1 LEU 279 HB2 0.10 0.15 0.07 -0.04 1.64 1.92 1lbdA1 LEU 279 HB3 0.12 -0.07 0.14 -0.04 1.64 1.80 1lbdA1 LEU 279 HG 0.16 -0.04 -0.04 -0.04 1.64 1.69 1lbdA1 LEU 279 HD13 0.09 0.00 -0.12 -0.04 0.93 0.86 1lbdA1 LEU 279 HD23 0.12 -0.03 -0.03 -0.04 0.89 0.91 1lbdA1 VAL 280 H 0.20 0.39 0.23 -0.55 8.24 8.51 1lbdA1 VAL 280 HA 0.07 0.05 0.54 -0.75 4.13 4.04 1lbdA1 VAL 280 HB 0.12 -0.02 0.11 -0.04 2.12 2.28 1lbdA1 VAL 280 HG13 0.13 0.03 0.06 -0.04 0.97 1.15 1lbdA1 VAL 280 HG23 0.31 -0.00 -0.02 -0.04 0.95 1.19 1lbdA1 GLU 281 H 0.06 0.43 -0.02 -0.55 8.60 8.53 1lbdA1 GLU 281 HA -0.09 -0.05 0.19 -0.75 4.29 3.58 1lbdA1 GLU 281 HB2 -0.11 0.19 -0.00 -0.04 2.09 2.12 1lbdA1 GLU 281 HB3 -0.14 0.04 0.01 -0.04 1.99 1.86 1lbdA1 GLU 281 HG2 -0.90 -0.01 0.08 -0.04 2.34 1.47 1lbdA1 GLU 281 HG3 -0.56 0.01 0.01 -0.04 2.34 1.76 1lbdA1 TRP 282 H 0.19 0.22 -0.70 -0.55 7.97 7.14 1lbdA1 TRP 282 HA -0.07 0.14 0.50 -0.75 4.62 4.43 1lbdA1 TRP 282 HB2 -0.04 0.10 0.08 -0.04 3.23 3.33 1lbdA1 TRP 282 HB3 -0.05 0.13 0.20 -0.04 3.23 3.46 1lbdA1 TRP 282 HD1 -0.03 0.07 -0.37 -0.04 7.22 6.86 1lbdA1 TRP 282 HE1 -0.03 -0.04 -0.05 -0.04 10.20 10.04 1lbdA1 TRP 282 HE3 -0.12 0.13 -0.01 -0.04 7.59 7.55 1lbdA1 TRP 282 HZ2 -0.05 0.06 -0.25 -0.04 7.44 7.16 1lbdA1 TRP 282 HZ3 -0.18 -0.04 -0.03 -0.04 7.13 6.84 1lbdA1 TRP 282 HH2 -0.13 0.35 -0.14 -0.04 7.19 7.23 1lbdA1 ALA 283 H -0.07 0.43 -0.05 -0.55 8.40 8.17 1lbdA1 ALA 283 HA -1.15 0.00 0.28 -0.75 4.34 2.72 1lbdA1 ALA 283 HB3 -0.57 0.00 0.12 -0.04 1.41 0.93 1lbdA1 LYS 284 H -0.20 0.49 -0.04 -0.55 8.42 8.12 1lbdA1 LYS 284 HA -0.01 -0.06 0.47 -0.75 4.32 3.96 1lbdA1 LYS 284 HB2 -0.07 0.08 0.01 -0.04 1.87 1.85 1lbdA1 LYS 284 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.71 1lbdA1 LYS 284 HG2 0.06 -0.06 0.01 -0.04 1.46 1.42 1lbdA1 LYS 284 HG3 -0.02 0.18 -0.01 -0.04 1.46 1.57 1lbdA1 LYS 284 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.63 1lbdA1 LYS 284 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.60 1lbdA1 LYS 284 HE2 -0.04 0.05 -0.14 -0.04 2.99 2.81 1lbdA1 LYS 284 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1lbdA1 ARG 285 H -0.22 0.30 -0.34 -0.55 8.46 7.65 1lbdA1 ARG 285 HA -0.12 -0.03 0.24 -0.75 4.34 3.69 1lbdA1 ARG 285 HB2 -0.17 0.29 0.19 -0.04 1.90 2.17 1lbdA1 ARG 285 HB3 -0.15 -0.11 0.05 -0.04 1.80 1.54 1lbdA1 ARG 285 HG2 -0.06 -0.09 0.02 -0.04 1.67 1.50 1lbdA1 ARG 285 HG3 -0.08 -0.09 -0.01 -0.04 1.67 1.46 1lbdA1 ARG 285 HD2 -0.05 0.16 0.04 -0.04 3.22 3.33 1lbdA1 ARG 285 HD3 -0.04 -0.08 0.00 -0.04 3.22 3.07 1lbdA1 ILE 286 H -0.45 0.22 -0.79 -0.55 8.25 6.68 1lbdA1 ILE 286 HA -0.26 0.02 0.47 -0.75 4.18 3.66 1lbdA1 ILE 286 HB -0.43 0.08 0.11 -0.04 1.89 1.61 1lbdA1 ILE 286 HG12 -1.27 0.31 0.07 -0.04 1.49 0.57 1lbdA1 ILE 286 HG13 -1.54 -0.09 -0.04 -0.04 1.21 -0.51 1lbdA1 ILE 286 HG23 -0.10 -0.06 -0.05 -0.04 0.93 0.68 1lbdA1 ILE 286 HD13 -0.98 -0.04 -0.11 -0.04 0.88 -0.29 1lbdA1 PRO 287 HA -0.13 0.09 0.33 -0.51 4.44 4.22 1lbdA1 PRO 287 HB2 -0.25 -0.03 0.11 -0.04 2.28 2.07 1lbdA1 PRO 287 HB3 -0.42 0.08 0.04 -0.04 2.02 1.68 1lbdA1 PRO 287 HG2 -0.10 -0.05 0.03 -0.04 2.03 1.87 1lbdA1 PRO 287 HG3 -0.12 0.06 0.08 -0.04 2.03 2.01 1lbdA1 PRO 287 HD2 -0.07 0.06 0.12 -0.04 3.68 3.75 1lbdA1 PRO 287 HD3 -0.12 0.22 0.19 -0.04 3.65 3.91 1lbdA1 HIS 288 H 0.14 0.08 -0.03 -0.55 8.41 8.05 1lbdA1 HIS 288 HA 0.06 0.38 1.31 -0.75 4.63 5.63 1lbdA1 HIS 288 HB2 -0.05 -0.03 0.06 -0.04 3.26 3.20 1lbdA1 HIS 288 HB3 -0.01 -0.02 0.15 -0.04 3.20 3.28 1lbdA1 HIS 288 HD2 -0.09 -0.07 0.01 -0.04 6.97 6.78 1lbdA1 HIS 288 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64 1lbdA1 PHE 289 H 0.36 0.35 -0.10 -0.55 8.34 8.40 1lbdA1 PHE 289 HA 0.22 -0.00 0.18 -0.75 4.62 4.27 1lbdA1 PHE 289 HB2 -0.04 0.14 0.14 -0.04 3.15 3.36 1lbdA1 PHE 289 HB3 -0.03 -0.10 0.18 -0.04 3.06 3.07 1lbdA1 PHE 289 HD2 -0.16 -0.04 -0.12 -0.04 7.28 6.92 1lbdA1 PHE 289 HE2 -0.13 -0.02 -0.09 -0.04 7.38 7.11 1lbdA1 PHE 289 HZ -0.03 0.11 0.04 -0.04 7.32 7.40 1lbdA1 SER 290 H 0.24 0.29 0.02 -0.55 8.46 8.47 1lbdA1 SER 290 HA 0.02 0.03 0.31 -0.75 4.49 4.10 1lbdA1 SER 290 HB2 0.10 0.10 0.09 -0.04 3.95 4.20 1lbdA1 SER 290 HB3 0.05 -0.01 0.04 -0.04 3.93 3.97 1lbdA1 GLU 291 H 0.07 0.22 -0.91 -0.55 8.60 7.43 1lbdA1 GLU 291 HA -0.00 0.06 0.68 -0.75 4.29 4.27 1lbdA1 GLU 291 HB2 -0.01 -0.08 0.17 -0.04 2.09 2.12 1lbdA1 GLU 291 HB3 0.03 -0.05 0.00 -0.04 1.99 1.93 1lbdA1 GLU 291 HG2 0.14 -0.05 -0.07 -0.04 2.34 2.32 1lbdA1 GLU 291 HG3 0.08 0.60 0.03 -0.04 2.34 3.01 1lbdA1 LEU 292 H -0.08 0.31 -0.36 -0.55 8.37 7.68 1lbdA1 LEU 292 HA -0.06 0.08 0.79 -0.75 4.35 4.40 1lbdA1 LEU 292 HB2 -0.30 0.28 0.08 -0.04 1.64 1.66 1lbdA1 LEU 292 HB3 -0.16 -0.14 -0.06 -0.04 1.64 1.23 1lbdA1 LEU 292 HG 0.01 0.16 -0.13 -0.04 1.64 1.64 1lbdA1 LEU 292 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.76 1lbdA1 LEU 292 HD23 -0.01 -0.04 -0.04 -0.04 0.89 0.76 1lbdA1 PRO 293 HA -0.03 0.06 0.42 -0.51 4.44 4.38 1lbdA1 PRO 293 HB2 -0.03 -0.20 0.11 -0.04 2.28 2.11 1lbdA1 PRO 293 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1lbdA1 PRO 293 HG2 -0.02 -0.05 0.13 -0.04 2.03 2.04 1lbdA1 PRO 293 HG3 -0.03 0.12 0.11 -0.04 2.03 2.19 1lbdA1 PRO 293 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 1lbdA1 PRO 293 HD3 -0.04 0.26 0.17 -0.04 3.65 4.00 1lbdA1 LEU 294 H -0.02 0.17 0.21 -0.55 8.37 8.17 1lbdA1 LEU 294 HA -0.04 0.20 0.39 -0.75 4.35 4.15 1lbdA1 LEU 294 HB2 -0.01 0.00 0.22 -0.04 1.64 1.81 1lbdA1 LEU 294 HB3 -0.00 -0.01 0.05 -0.04 1.64 1.64 1lbdA1 LEU 294 HG 0.00 0.08 0.09 -0.04 1.64 1.77 1lbdA1 LEU 294 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1lbdA1 LEU 294 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 1lbdA1 ASP 295 H -0.01 0.11 -0.12 -0.55 8.40 7.84 1lbdA1 ASP 295 HA 0.00 0.08 0.35 -0.75 4.63 4.31 1lbdA1 ASP 295 HB2 -0.00 -0.01 -0.02 -0.04 2.71 2.63 1lbdA1 ASP 295 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 1lbdA1 ASP 296 H -0.04 0.13 -0.41 -0.55 8.40 7.53 1lbdA1 ASP 296 HA -0.01 -0.02 0.34 -0.75 4.63 4.18 1lbdA1 ASP 296 HB2 -0.08 0.28 0.05 -0.04 2.71 2.93 1lbdA1 ASP 296 HB3 -0.07 0.04 0.01 -0.04 2.70 2.64 1lbdA1 GLN 297 H -0.10 0.42 -0.43 -0.55 8.47 7.83 1lbdA1 GLN 297 HA -0.41 0.07 0.33 -0.75 4.36 3.60 1lbdA1 GLN 297 HB2 -0.03 0.11 0.13 -0.04 2.15 2.32 1lbdA1 GLN 297 HB3 0.09 -0.06 -0.06 -0.04 2.02 1.96 1lbdA1 GLN 297 HG2 -0.87 -0.02 -0.22 -0.04 2.40 1.25 1lbdA1 GLN 297 HG3 -0.26 0.15 -0.26 -0.04 2.39 1.98 1lbdA1 GLN 297 HE21 -0.02 -0.03 0.06 -0.04 6.97 6.93 1lbdA1 GLN 297 HE22 -0.08 0.27 -0.22 -0.04 7.69 7.62 1lbdA1 VAL 298 H 0.02 0.39 -0.03 -0.55 8.24 8.07 1lbdA1 VAL 298 HA 0.10 0.07 0.56 -0.75 4.13 4.10 1lbdA1 VAL 298 HB 0.05 -0.00 0.08 -0.04 2.12 2.20 1lbdA1 VAL 298 HG13 0.02 0.08 0.13 -0.04 0.97 1.16 1lbdA1 VAL 298 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.85 1lbdA1 ILE 299 H 0.04 0.83 0.02 -0.55 8.25 8.59 1lbdA1 ILE 299 HA 0.06 -0.01 0.37 -0.75 4.18 3.85 1lbdA1 ILE 299 HB 0.03 0.05 0.07 -0.04 1.89 2.00 1lbdA1 ILE 299 HG12 0.04 -0.01 -0.01 -0.04 1.49 1.47 1lbdA1 ILE 299 HG13 0.03 -0.00 0.01 -0.04 1.21 1.21 1lbdA1 ILE 299 HG23 0.05 -0.00 -0.29 -0.04 0.93 0.65 1lbdA1 ILE 299 HD13 0.02 -0.04 -0.27 -0.04 0.88 0.55 1lbdA1 LEU 300 H 0.07 0.55 -0.11 -0.55 8.37 8.34 1lbdA1 LEU 300 HA 0.10 0.00 0.45 -0.75 4.35 4.15 1lbdA1 LEU 300 HB2 0.23 0.05 0.08 -0.04 1.64 1.96 1lbdA1 LEU 300 HB3 0.16 0.19 0.10 -0.04 1.64 2.04 1lbdA1 LEU 300 HG 0.02 0.34 0.13 -0.04 1.64 2.09 1lbdA1 LEU 300 HD13 0.12 -0.00 -0.08 -0.04 0.93 0.93 1lbdA1 LEU 300 HD23 0.09 -0.05 -0.00 -0.04 0.89 0.89 1lbdA1 LEU 301 H 0.19 0.33 -0.41 -0.55 8.37 7.94 1lbdA1 LEU 301 HA 0.17 0.06 0.42 -0.75 4.35 4.24 1lbdA1 LEU 301 HB2 0.17 0.16 0.22 -0.04 1.64 2.15 1lbdA1 LEU 301 HB3 0.13 -0.07 -0.03 -0.04 1.64 1.63 1lbdA1 LEU 301 HG 0.13 -0.07 0.01 -0.04 1.64 1.67 1lbdA1 LEU 301 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.92 1lbdA1 LEU 301 HD23 0.16 0.08 0.01 -0.04 0.89 1.10 1lbdA1 ARG 302 H 0.13 0.00 0.05 -0.55 8.46 8.08 1lbdA1 ARG 302 HA 0.26 0.01 0.55 -0.75 4.34 4.40 1lbdA1 ARG 302 HB2 0.14 -0.00 -0.04 -0.04 1.90 1.95 1lbdA1 ARG 302 HB3 0.10 -0.05 0.09 -0.04 1.80 1.90 1lbdA1 ARG 302 HG2 0.10 0.00 0.30 -0.04 1.67 2.03 1lbdA1 ARG 302 HG3 0.08 -0.05 0.04 -0.04 1.67 1.71 1lbdA1 ARG 302 HD2 0.05 -0.04 0.03 -0.04 3.22 3.21 1lbdA1 ARG 302 HD3 0.05 -0.06 -0.06 -0.04 3.22 3.10 1lbdA1 ALA 303 H 0.12 0.63 -0.04 -0.55 8.40 8.56 1lbdA1 ALA 303 HA 0.09 -0.06 0.44 -0.75 4.34 4.05 1lbdA1 ALA 303 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 1lbdA1 GLY 304 H 0.11 0.56 -0.27 -0.55 8.43 8.28 1lbdA1 GLY 304 HA2 -0.01 0.10 0.86 -0.51 4.01 4.44 1lbdA1 GLY 304 HA3 0.04 0.12 0.33 -0.51 4.01 3.99 1lbdA1 TRP 305 H 0.25 0.39 -0.18 -0.55 7.97 7.88 1lbdA1 TRP 305 HA -0.01 0.07 0.43 -0.75 4.62 4.35 1lbdA1 TRP 305 HB2 -0.02 0.00 0.05 -0.04 3.23 3.22 1lbdA1 TRP 305 HB3 -0.02 0.16 0.21 -0.04 3.23 3.54 1lbdA1 TRP 305 HD1 -0.14 -0.03 -0.29 -0.04 7.22 6.71 1lbdA1 TRP 305 HE1 -0.63 -0.04 -0.05 -0.04 10.20 9.43 1lbdA1 TRP 305 HE3 -0.02 0.19 0.07 -0.04 7.59 7.79 1lbdA1 TRP 305 HZ2 -0.36 -0.07 -0.01 -0.04 7.44 6.96 1lbdA1 TRP 305 HZ3 0.01 0.03 0.03 -0.04 7.13 7.16 1lbdA1 TRP 305 HH2 0.06 -0.01 0.02 -0.04 7.19 7.21 1lbdA1 ASN 306 H -1.05 0.24 -0.03 -0.55 8.53 7.15 1lbdA1 ASN 306 HA -1.09 0.07 0.68 -0.75 4.76 3.66 1lbdA1 ASN 306 HB2 -0.47 -0.01 0.09 -0.04 2.88 2.45 1lbdA1 ASN 306 HB3 -2.10 0.04 0.13 -0.04 2.79 0.81 1lbdA1 ASN 306 HD21 -0.17 0.05 -0.14 -0.04 7.03 6.72 1lbdA1 ASN 306 HD22 -0.15 0.12 -0.02 -0.04 7.74 7.65 1lbdA1 GLU 307 H -0.24 0.25 -0.19 -0.55 8.60 7.87 1lbdA1 GLU 307 HA -0.14 0.07 0.59 -0.75 4.29 4.05 1lbdA1 GLU 307 HB2 -0.10 0.13 0.09 -0.04 2.09 2.16 1lbdA1 GLU 307 HB3 -0.10 0.02 -0.08 -0.04 1.99 1.79 1lbdA1 GLU 307 HG2 -0.10 0.03 -0.15 -0.04 2.34 2.08 1lbdA1 GLU 307 HG3 -0.12 -0.08 -0.03 -0.04 2.34 2.07 1lbdA1 LEU 308 H -0.11 0.38 -0.17 -0.55 8.37 7.93 1lbdA1 LEU 308 HA -0.22 0.03 0.40 -0.75 4.35 3.80 1lbdA1 LEU 308 HB2 -0.02 0.08 0.15 -0.04 1.64 1.82 1lbdA1 LEU 308 HB3 -0.26 0.01 0.03 -0.04 1.64 1.38 1lbdA1 LEU 308 HG -0.01 0.12 0.04 -0.04 1.64 1.74 1lbdA1 LEU 308 HD13 0.17 -0.00 -0.09 -0.04 0.93 0.96 1lbdA1 LEU 308 HD23 -0.08 -0.04 0.02 -0.04 0.89 0.74 1lbdA1 LEU 309 H -0.06 0.38 -0.29 -0.55 8.37 7.85 1lbdA1 LEU 309 HA 0.08 0.06 0.36 -0.75 4.35 4.10 1lbdA1 LEU 309 HB2 0.11 0.40 0.33 -0.04 1.64 2.43 1lbdA1 LEU 309 HB3 0.18 0.00 0.07 -0.04 1.64 1.85 1lbdA1 LEU 309 HG 0.30 -0.04 0.01 -0.04 1.64 1.87 1lbdA1 LEU 309 HD13 0.56 -0.04 -0.02 -0.04 0.93 1.40 1lbdA1 LEU 309 HD23 0.18 0.01 0.00 -0.04 0.89 1.04 1lbdA1 ILE 310 H -0.16 0.47 -0.25 -0.55 8.25 7.76 1lbdA1 ILE 310 HA -1.71 -0.00 0.45 -0.75 4.18 2.17 1lbdA1 ILE 310 HB -0.23 0.12 0.20 -0.04 1.89 1.94 1lbdA1 ILE 310 HG12 -0.22 -0.07 -0.04 -0.04 1.49 1.13 1lbdA1 ILE 310 HG13 0.16 0.14 0.08 -0.04 1.21 1.55 1lbdA1 ILE 310 HG23 -0.32 -0.01 -0.16 -0.04 0.93 0.40 1lbdA1 ILE 310 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.72 1lbdA1 ALA 311 H -0.23 0.65 -0.06 -0.55 8.40 8.21 1lbdA1 ALA 311 HA -0.20 -0.03 0.30 -0.75 4.34 3.66 1lbdA1 ALA 311 HB3 -0.19 0.03 0.09 -0.04 1.41 1.30 1lbdA1 SER 312 H -0.18 0.24 -0.75 -0.55 8.46 7.22 1lbdA1 SER 312 HA -0.04 0.04 0.58 -0.75 4.49 4.31 1lbdA1 SER 312 HB2 -0.14 0.25 0.12 -0.04 3.95 4.14 1lbdA1 SER 312 HB3 0.03 -0.01 0.06 -0.04 3.93 3.98 1lbdA1 PHE 313 H 0.11 0.70 0.17 -0.55 8.34 8.76 1lbdA1 PHE 313 HA 0.06 0.10 0.16 -0.75 4.62 4.19 1lbdA1 PHE 313 HB2 0.09 -0.10 0.01 -0.04 3.15 3.10 1lbdA1 PHE 313 HB3 0.09 -0.03 0.07 -0.04 3.06 3.15 1lbdA1 PHE 313 HD2 0.13 0.07 -0.13 -0.04 7.28 7.31 1lbdA1 PHE 313 HE2 0.51 -0.04 -0.16 -0.04 7.38 7.66 1lbdA1 PHE 313 HZ 0.35 -0.05 -0.11 -0.04 7.32 7.46 1lbdA1 SER 314 H -0.11 0.37 -0.85 -0.55 8.46 7.33 1lbdA1 SER 314 HA 0.05 0.02 0.45 -0.75 4.49 4.25 1lbdA1 SER 314 HB2 -0.12 0.08 0.08 -0.04 3.95 3.94 1lbdA1 SER 314 HB3 -0.08 -0.06 -0.01 -0.04 3.93 3.73 1lbdA1 HIS 315 H 0.04 0.41 0.08 -0.55 8.41 8.38 1lbdA1 HIS 315 HA -0.02 -0.01 0.28 -0.75 4.63 4.13 1lbdA1 HIS 315 HB2 -0.05 0.20 0.29 -0.04 3.26 3.67 1lbdA1 HIS 315 HB3 -0.01 -0.05 0.23 -0.04 3.20 3.33 1lbdA1 HIS 315 HD2 -0.00 -0.04 0.06 -0.04 6.97 6.95 1lbdA1 HIS 315 HE1 0.01 -0.08 -0.33 -0.04 7.75 7.30 1lbdA1 ARG 316 H 0.12 0.34 -0.02 -0.55 8.46 8.35 1lbdA1 ARG 316 HA -0.01 -0.02 0.32 -0.75 4.34 3.88 1lbdA1 ARG 316 HB2 0.08 -0.02 0.10 -0.04 1.90 2.02 1lbdA1 ARG 316 HB3 0.13 0.11 0.04 -0.04 1.80 2.03 1lbdA1 ARG 316 HG2 0.26 0.04 -0.02 -0.04 1.67 1.92 1lbdA1 ARG 316 HG3 0.15 -0.01 -0.13 -0.04 1.67 1.64 1lbdA1 ARG 316 HD2 -0.17 -0.00 0.00 -0.04 3.22 3.01 1lbdA1 ARG 316 HD3 -0.05 -0.06 0.10 -0.04 3.22 3.16 1lbdA1 SER 317 H 0.11 0.44 -0.62 -0.55 8.46 7.84 1lbdA1 SER 317 HA 0.09 -0.09 0.46 -0.75 4.49 4.19 1lbdA1 SER 317 HB2 0.07 0.27 0.31 -0.04 3.95 4.56 1lbdA1 SER 317 HB3 0.06 0.03 0.19 -0.04 3.93 4.16 1lbdA1 ILE 318 H 0.09 0.87 -0.04 -0.55 8.25 8.62 1lbdA1 ILE 318 HA 0.04 -0.03 0.31 -0.75 4.18 3.75 1lbdA1 ILE 318 HB 0.06 -0.06 0.04 -0.04 1.89 1.89 1lbdA1 ILE 318 HG12 0.09 -0.05 -0.05 -0.04 1.49 1.44 1lbdA1 ILE 318 HG13 0.21 0.32 0.20 -0.04 1.21 1.90 1lbdA1 ILE 318 HG23 0.05 -0.04 -0.26 -0.04 0.93 0.63 1lbdA1 ILE 318 HD13 0.25 -0.05 -0.12 -0.04 0.88 0.92 1lbdA1 ALA 319 H 0.01 0.21 -0.29 -0.55 8.40 7.79 1lbdA1 ALA 319 HA -0.01 -0.06 0.40 -0.75 4.34 3.92 1lbdA1 ALA 319 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 1lbdA1 VAL 320 H 0.04 0.26 -0.25 -0.55 8.24 7.74 1lbdA1 VAL 320 HA 0.04 0.01 0.52 -0.75 4.13 3.95 1lbdA1 VAL 320 HB 0.15 0.14 -0.06 -0.04 2.12 2.32 1lbdA1 VAL 320 HG13 0.33 -0.02 -0.10 -0.04 0.97 1.14 1lbdA1 VAL 320 HG23 0.11 -0.01 -0.10 -0.04 0.95 0.90 1lbdA1 LYS 321 H 0.11 0.20 0.19 -0.55 8.42 8.37 1lbdA1 LYS 321 HA 0.06 0.16 0.76 -0.75 4.32 4.55 1lbdA1 LYS 321 HB2 0.05 0.09 0.06 -0.04 1.87 2.03 1lbdA1 LYS 321 HB3 0.06 -0.02 0.14 -0.04 1.79 1.94 1lbdA1 LYS 321 HG2 0.10 -0.01 -0.35 -0.04 1.46 1.16 1lbdA1 LYS 321 HG3 0.06 -0.01 0.01 -0.04 1.46 1.48 1lbdA1 LYS 321 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 1lbdA1 LYS 321 HD3 0.06 0.00 0.01 -0.04 1.68 1.70 1lbdA1 LYS 321 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 1lbdA1 LYS 321 HE3 0.09 -0.03 -0.06 -0.04 2.99 2.95 1lbdA1 ASP 322 H 0.07 0.19 0.10 -0.55 8.40 8.21 1lbdA1 ASP 322 HA 0.06 0.02 0.37 -0.75 4.63 4.32 1lbdA1 ASP 322 HB2 0.46 0.14 0.20 -0.04 2.71 3.47 1lbdA1 ASP 322 HB3 0.21 -0.14 0.17 -0.04 2.70 2.90 1lbdA1 GLY 323 H 0.16 0.27 -0.34 -0.55 8.43 7.97 1lbdA1 GLY 323 HA2 0.21 0.04 0.70 -0.51 4.01 4.45 1lbdA1 GLY 323 HA3 -0.18 0.03 0.31 -0.51 4.01 3.66 1lbdA1 ILE 324 H 0.04 0.52 0.28 -0.55 8.25 8.54 1lbdA1 ILE 324 HA 0.09 0.24 0.88 -0.75 4.18 4.64 1lbdA1 ILE 324 HB 0.24 -0.06 0.06 -0.04 1.89 2.09 1lbdA1 ILE 324 HG12 0.11 0.15 -0.05 -0.04 1.49 1.66 1lbdA1 ILE 324 HG13 -0.22 -0.05 -0.27 -0.04 1.21 0.63 1lbdA1 ILE 324 HG23 0.07 0.02 -0.22 -0.04 0.93 0.76 1lbdA1 ILE 324 HD13 0.36 -0.02 -0.12 -0.04 0.88 1.05 1lbdA1 LEU 325 H 0.15 0.31 0.10 -0.55 8.37 8.38 1lbdA1 LEU 325 HA 0.15 0.30 1.05 -0.75 4.35 5.10 1lbdA1 LEU 325 HB2 0.14 -0.02 -0.13 -0.04 1.64 1.59 1lbdA1 LEU 325 HB3 0.24 0.03 -0.08 -0.04 1.64 1.79 1lbdA1 LEU 325 HG 0.21 0.13 -0.15 -0.04 1.64 1.78 1lbdA1 LEU 325 HD13 0.24 0.01 -0.31 -0.04 0.93 0.83 1lbdA1 LEU 325 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.70 1lbdA1 LEU 326 H 0.07 0.49 0.08 -0.55 8.37 8.47 1lbdA1 LEU 326 HA 0.05 0.08 0.29 -0.75 4.35 4.02 1lbdA1 LEU 326 HB2 0.01 -0.05 -0.02 -0.04 1.64 1.53 1lbdA1 LEU 326 HB3 -0.02 -0.09 0.10 -0.04 1.64 1.59 1lbdA1 LEU 326 HG -0.03 0.11 -0.08 -0.04 1.64 1.60 1lbdA1 LEU 326 HD13 -0.10 -0.00 -0.13 -0.04 0.93 0.65 1lbdA1 LEU 326 HD23 -0.18 -0.01 -0.15 -0.04 0.89 0.51 1lbdA1 ALA 327 H 0.04 0.15 0.17 -0.55 8.40 8.21 1lbdA1 ALA 327 HA 0.01 0.17 0.41 -0.75 4.34 4.19 1lbdA1 ALA 327 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 1lbdA1 THR 328 H -0.00 0.01 -0.18 -0.55 8.28 7.56 1lbdA1 THR 328 HA -0.03 0.09 0.32 -0.75 4.39 4.02 1lbdA1 THR 328 HB -0.01 -0.08 0.03 -0.04 4.32 4.22 1lbdA1 THR 328 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 1lbdA1 GLY 329 H -0.02 0.58 -1.14 -0.55 8.43 7.31 1lbdA1 GLY 329 HA2 -0.10 0.05 0.18 -0.51 4.01 3.63 1lbdA1 GLY 329 HA3 -0.07 0.08 0.37 -0.51 4.01 3.89 1lbdA1 LEU 330 H 0.04 0.01 -0.83 -0.55 8.37 7.04 1lbdA1 LEU 330 HA 0.10 0.04 0.25 -0.75 4.35 3.98 1lbdA1 LEU 330 HB2 0.02 -0.02 -0.09 -0.04 1.64 1.50 1lbdA1 LEU 330 HB3 0.03 -0.08 -0.32 -0.04 1.64 1.23 1lbdA1 LEU 330 HG 0.02 0.07 -0.10 -0.04 1.64 1.58 1lbdA1 LEU 330 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.72 1lbdA1 LEU 330 HD23 0.07 0.04 -0.12 -0.04 0.89 0.84 1lbdA1 HIS 331 H 0.18 0.18 0.07 -0.55 8.41 8.30 1lbdA1 HIS 331 HA 0.09 0.40 0.77 -0.75 4.63 5.14 1lbdA1 HIS 331 HB2 0.07 0.07 -0.04 -0.04 3.26 3.33 1lbdA1 HIS 331 HB3 0.06 -0.04 0.15 -0.04 3.20 3.33 1lbdA1 HIS 331 HD2 0.09 0.04 -0.23 -0.04 6.97 6.83 1lbdA1 HIS 331 HE1 0.17 -0.06 -0.10 -0.04 7.75 7.72 1lbdA1 VAL 332 H -0.04 0.50 0.24 -0.55 8.24 8.40 1lbdA1 VAL 332 HA -0.06 0.09 0.78 -0.75 4.13 4.18 1lbdA1 VAL 332 HB -0.02 -0.03 0.16 -0.04 2.12 2.19 1lbdA1 VAL 332 HG13 -0.25 -0.00 -0.10 -0.04 0.97 0.58 1lbdA1 VAL 332 HG23 -0.10 -0.01 -0.05 -0.04 0.95 0.76 1lbdA1 HIS 333 H 0.01 0.14 0.15 -0.55 8.41 8.17 1lbdA1 HIS 333 HA -0.19 0.22 0.74 -0.75 4.63 4.65 1lbdA1 HIS 333 HB2 0.07 0.14 0.09 -0.04 3.26 3.52 1lbdA1 HIS 333 HB3 -0.01 -0.16 0.08 -0.04 3.20 3.06 1lbdA1 HIS 333 HD2 0.23 0.08 -0.13 -0.04 6.97 7.10 1lbdA1 HIS 333 HE1 0.07 0.04 0.05 -0.04 7.75 7.87 1lbdA1 ARG 334 H -0.81 0.55 0.35 -0.55 8.46 8.00 1lbdA1 ARG 334 HA -0.61 0.06 0.42 -0.75 4.34 3.46 1lbdA1 ARG 334 HB2 0.37 0.13 0.10 -0.04 1.90 2.47 1lbdA1 ARG 334 HB3 -0.26 0.01 0.20 -0.04 1.80 1.71 1lbdA1 ARG 334 HG2 0.42 -0.09 -0.18 -0.04 1.67 1.78 1lbdA1 ARG 334 HG3 0.44 0.01 -0.05 -0.04 1.67 2.02 1lbdA1 ARG 334 HD2 0.09 0.03 -0.02 -0.04 3.22 3.29 1lbdA1 ARG 334 HD3 0.06 -0.03 -0.12 -0.04 3.22 3.10 1lbdA1 ASN 335 H -0.10 0.15 -0.04 -0.55 8.53 7.99 1lbdA1 ASN 335 HA 0.11 0.14 0.53 -0.75 4.76 4.78 1lbdA1 ASN 335 HB2 0.39 0.00 0.12 -0.04 2.88 3.35 1lbdA1 ASN 335 HB3 0.14 0.06 -0.03 -0.04 2.79 2.92 1lbdA1 ASN 335 HD21 0.02 0.03 0.02 -0.04 7.03 7.05 1lbdA1 ASN 335 HD22 0.05 -0.00 0.01 -0.04 7.74 7.76 1lbdA1 SER 336 H 0.02 0.11 -0.34 -0.55 8.46 7.71 1lbdA1 SER 336 HA -0.01 0.10 0.44 -0.75 4.49 4.27 1lbdA1 SER 336 HB2 -0.08 0.10 0.07 -0.04 3.95 4.00 1lbdA1 SER 336 HB3 -0.05 0.04 -0.01 -0.04 3.93 3.88 1lbdA1 ALA 337 H -0.36 0.37 -0.19 -0.55 8.40 7.68 1lbdA1 ALA 337 HA -0.31 0.04 0.22 -0.75 4.34 3.54 1lbdA1 ALA 337 HB3 -1.05 0.05 -0.03 -0.04 1.41 0.34 1lbdA1 HIS 338 H -0.04 0.38 -0.60 -0.55 8.41 7.60 1lbdA1 HIS 338 HA -0.03 -0.07 0.33 -0.75 4.63 4.10 1lbdA1 HIS 338 HB2 -0.03 0.11 0.17 -0.04 3.26 3.47 1lbdA1 HIS 338 HB3 -0.01 -0.01 -0.02 -0.04 3.20 3.12 1lbdA1 HIS 338 HD2 -0.02 0.20 -0.12 -0.04 6.97 6.99 1lbdA1 HIS 338 HE1 0.02 -0.02 -0.17 -0.04 7.75 7.54 1lbdA1 SER 339 H 0.04 0.45 -0.01 -0.55 8.46 8.39 1lbdA1 SER 339 HA 0.04 0.02 0.43 -0.75 4.49 4.23 1lbdA1 SER 339 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 1lbdA1 SER 339 HB3 0.02 -0.03 0.12 -0.04 3.93 4.00 1lbdA1 ALA 340 H -0.03 0.78 -0.36 -0.55 8.40 8.24 1lbdA1 ALA 340 HA -0.01 0.03 0.24 -0.75 4.34 3.85 1lbdA1 ALA 340 HB3 -0.07 -0.03 0.04 -0.04 1.41 1.31 1lbdA1 GLY 341 H 0.02 0.40 -1.08 -0.55 8.43 7.22 1lbdA1 GLY 341 HA2 0.04 0.01 0.39 -0.51 4.01 3.94 1lbdA1 GLY 341 HA3 0.04 0.07 0.52 -0.51 4.01 4.13 1lbdA1 VAL 342 H 0.04 0.50 -0.19 -0.55 8.24 8.04 1lbdA1 VAL 342 HA 0.06 -0.01 0.24 -0.75 4.13 3.67 1lbdA1 VAL 342 HB 0.49 -0.14 0.12 -0.04 2.12 2.54 1lbdA1 VAL 342 HG13 0.30 -0.00 0.01 -0.04 0.97 1.23 1lbdA1 VAL 342 HG23 0.00 0.10 -0.06 -0.04 0.95 0.96 1lbdA1 GLY 343 H -0.06 0.63 -0.46 -0.55 8.43 7.99 1lbdA1 GLY 343 HA2 -0.81 -0.01 0.01 -0.51 4.01 2.69 1lbdA1 GLY 343 HA3 -0.24 0.07 0.30 -0.51 4.01 3.63 1lbdA1 ALA 344 H -0.05 0.20 -0.02 -0.55 8.40 7.99 1lbdA1 ALA 344 HA -0.01 0.04 0.32 -0.75 4.34 3.94 1lbdA1 ALA 344 HB3 -0.07 0.02 0.04 -0.04 1.41 1.35 1lbdA1 ILE 345 H -0.19 0.16 -0.17 -0.55 8.25 7.51 1lbdA1 ILE 345 HA -0.25 0.02 0.39 -0.75 4.18 3.58 1lbdA1 ILE 345 HB -0.35 0.04 -0.00 -0.04 1.89 1.54 1lbdA1 ILE 345 HG12 -0.51 -0.00 -0.18 -0.04 1.49 0.75 1lbdA1 ILE 345 HG13 -0.66 -0.03 -0.13 -0.04 1.21 0.35 1lbdA1 ILE 345 HG23 -0.35 0.02 -0.02 -0.04 0.93 0.54 1lbdA1 ILE 345 HD13 -0.25 0.01 -0.10 -0.04 0.88 0.50 1lbdA1 PHE 346 H -0.07 0.56 -0.33 -0.55 8.34 7.95 1lbdA1 PHE 346 HA -0.17 -0.02 0.24 -0.75 4.62 3.91 1lbdA1 PHE 346 HB2 0.01 0.14 0.00 -0.04 3.15 3.26 1lbdA1 PHE 346 HB3 -0.19 0.14 0.09 -0.04 3.06 3.06 1lbdA1 PHE 346 HD2 0.24 0.01 -0.09 -0.04 7.28 7.40 1lbdA1 PHE 346 HE2 -0.05 0.00 -0.09 -0.04 7.38 7.20 1lbdA1 PHE 346 HZ -0.09 0.05 -0.16 -0.04 7.32 7.08 1lbdA1 ASP 347 H 0.01 0.49 -0.07 -0.55 8.40 8.28 1lbdA1 ASP 347 HA -0.08 -0.03 0.38 -0.75 4.63 4.15 1lbdA1 ASP 347 HB2 0.01 0.11 0.06 -0.04 2.71 2.85 1lbdA1 ASP 347 HB3 0.02 -0.04 0.01 -0.04 2.70 2.65 1lbdA1 ARG 348 H -0.13 0.51 -0.20 -0.55 8.46 8.09 1lbdA1 ARG 348 HA -0.09 0.02 0.36 -0.75 4.34 3.87 1lbdA1 ARG 348 HB2 -0.17 0.07 0.05 -0.04 1.90 1.80 1lbdA1 ARG 348 HB3 -0.12 -0.05 0.01 -0.04 1.80 1.61 1lbdA1 ARG 348 HG2 -0.12 0.25 0.03 -0.04 1.67 1.79 1lbdA1 ARG 348 HG3 -0.17 -0.09 -0.02 -0.04 1.67 1.35 1lbdA1 ARG 348 HD2 -0.08 -0.01 -0.06 -0.04 3.22 3.03 1lbdA1 ARG 348 HD3 -0.11 -0.04 -0.11 -0.04 3.22 2.93 1lbdA1 VAL 349 H -0.21 0.53 -0.22 -0.55 8.24 7.79 1lbdA1 VAL 349 HA -0.15 -0.03 0.27 -0.75 4.13 3.47 1lbdA1 VAL 349 HB -0.25 0.31 0.15 -0.04 2.12 2.30 1lbdA1 VAL 349 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.69 1lbdA1 VAL 349 HG23 -0.13 0.03 -0.03 -0.04 0.95 0.78 1lbdA1 LEU 350 H -0.24 0.46 -0.10 -0.55 8.37 7.94 1lbdA1 LEU 350 HA -0.15 0.02 0.34 -0.75 4.35 3.81 1lbdA1 LEU 350 HB2 -0.23 0.04 0.10 -0.04 1.64 1.51 1lbdA1 LEU 350 HB3 -0.09 0.02 -0.01 -0.04 1.64 1.52 1lbdA1 LEU 350 HG -0.08 -0.04 -0.01 -0.04 1.64 1.47 1lbdA1 LEU 350 HD13 -0.32 0.01 -0.16 -0.04 0.93 0.41 1lbdA1 LEU 350 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 1lbdA1 THR 351 H -0.10 0.57 -0.41 -0.55 8.28 7.79 1lbdA1 THR 351 HA -0.05 0.11 0.81 -0.75 4.39 4.50 1lbdA1 THR 351 HB -0.06 0.04 0.11 -0.04 4.32 4.36 1lbdA1 THR 351 HG23 -0.04 -0.02 0.10 -0.04 1.22 1.22 1lbdA1 GLU 352 H -0.09 0.39 -0.13 -0.55 8.60 8.21 1lbdA1 GLU 352 HA -0.07 0.10 0.73 -0.75 4.29 4.30 1lbdA1 GLU 352 HB2 -0.08 0.02 0.08 -0.04 2.09 2.07 1lbdA1 GLU 352 HB3 -0.10 0.10 0.02 -0.04 1.99 1.97 1lbdA1 GLU 352 HG2 -0.10 -0.07 0.08 -0.04 2.34 2.21 1lbdA1 GLU 352 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.20 1lbdA1 LEU 353 H -0.08 0.26 0.03 -0.55 8.37 8.03 1lbdA1 LEU 353 HA -0.06 0.04 0.45 -0.75 4.35 4.02 1lbdA1 LEU 353 HB2 -0.08 0.08 0.06 -0.04 1.64 1.67 1lbdA1 LEU 353 HB3 -0.07 0.12 0.18 -0.04 1.64 1.83 1lbdA1 LEU 353 HG -0.04 -0.01 -0.05 -0.04 1.64 1.50 1lbdA1 LEU 353 HD13 -0.01 0.03 -0.25 -0.04 0.93 0.66 1lbdA1 LEU 353 HD23 0.02 -0.11 0.00 -0.04 0.89 0.76 1lbdA1 VAL 354 H -0.05 0.18 -0.33 -0.55 8.24 7.50 1lbdA1 VAL 354 HA -0.01 0.13 0.42 -0.75 4.13 3.92 1lbdA1 VAL 354 HB -0.02 0.03 -0.23 -0.04 2.12 1.86 1lbdA1 VAL 354 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 1lbdA1 VAL 354 HG23 -0.03 -0.03 0.07 -0.04 0.95 0.92 1lbdA1 SER 355 H -0.05 0.07 -0.45 -0.55 8.46 7.48 1lbdA1 SER 355 HA -0.03 0.04 0.48 -0.75 4.49 4.22 1lbdA1 SER 355 HB2 -0.07 0.10 0.12 -0.04 3.95 4.06 1lbdA1 SER 355 HB3 -0.05 0.01 0.04 -0.04 3.93 3.89 1lbdA1 LYS 356 H -0.06 0.37 -0.27 -0.55 8.42 7.90 1lbdA1 LYS 356 HA -0.09 -0.06 0.45 -0.75 4.32 3.87 1lbdA1 LYS 356 HB2 -0.08 0.15 0.16 -0.04 1.87 2.07 1lbdA1 LYS 356 HB3 -0.15 -0.02 0.06 -0.04 1.79 1.64 1lbdA1 LYS 356 HG2 -0.22 -0.07 0.06 -0.04 1.46 1.20 1lbdA1 LYS 356 HG3 -0.14 0.05 0.06 -0.04 1.46 1.39 1lbdA1 LYS 356 HD2 -0.57 -0.03 0.07 -0.04 1.69 1.12 1lbdA1 LYS 356 HD3 -0.25 -0.04 0.04 -0.04 1.68 1.39 1lbdA1 LYS 356 HE2 -0.10 0.02 -0.11 -0.04 2.99 2.75 1lbdA1 LYS 356 HE3 -0.15 0.00 0.04 -0.04 2.99 2.84 1lbdA1 MET 357 H -0.01 0.09 -0.43 -0.55 8.47 7.58 1lbdA1 MET 357 HA 0.05 0.03 0.26 -0.75 4.52 4.10 1lbdA1 MET 357 HB2 0.02 0.12 0.13 -0.04 2.15 2.39 1lbdA1 MET 357 HB3 0.01 -0.11 0.19 -0.04 2.03 2.07 1lbdA1 MET 357 HG2 0.02 -0.41 0.17 -0.04 2.63 2.38 1lbdA1 MET 357 HG3 0.03 0.20 0.10 -0.04 2.56 2.85 1lbdA1 MET 357 HE3 0.02 0.03 0.06 -0.04 2.10 2.17 1lbdA1 ARG 358 H 0.03 0.09 0.04 -0.55 8.46 8.07 1lbdA1 ARG 358 HA 0.03 0.02 0.28 -0.75 4.34 3.92 1lbdA1 ARG 358 HB2 0.01 0.03 0.05 -0.04 1.90 1.95 1lbdA1 ARG 358 HB3 0.02 -0.01 0.10 -0.04 1.80 1.87 1lbdA1 ARG 358 HG2 0.01 0.02 0.02 -0.04 1.67 1.69 1lbdA1 ARG 358 HG3 0.01 0.07 -0.24 -0.04 1.67 1.46 1lbdA1 ARG 358 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 1lbdA1 ARG 358 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1lbdA1 ASP 359 H 0.01 0.04 -0.15 -0.55 8.40 7.76 1lbdA1 ASP 359 HA 0.01 -0.12 0.16 -0.75 4.63 3.92 1lbdA1 ASP 359 HB2 -0.01 -0.11 0.11 -0.04 2.71 2.66 1lbdA1 ASP 359 HB3 -0.01 0.08 0.26 -0.04 2.70 2.99 1lbdA1 MET 360 H 0.00 0.54 -0.01 -0.55 8.47 8.46 1lbdA1 MET 360 HA 0.02 0.03 0.47 -0.75 4.52 4.28 1lbdA1 MET 360 HB2 -0.02 0.45 0.32 -0.04 2.15 2.86 1lbdA1 MET 360 HB3 -0.02 -0.18 0.11 -0.04 2.03 1.90 1lbdA1 MET 360 HG2 -0.02 0.06 0.03 -0.04 2.63 2.66 1lbdA1 MET 360 HG3 -0.03 -0.07 0.02 -0.04 2.56 2.44 1lbdA1 MET 360 HE3 -0.07 -0.01 -0.16 -0.04 2.10 1.82 1lbdA1 GLN 361 H 0.03 0.31 0.11 -0.55 8.47 8.38 1lbdA1 GLN 361 HA 0.08 0.00 0.23 -0.75 4.36 3.92 1lbdA1 GLN 361 HB2 0.13 0.13 0.36 -0.04 2.15 2.73 1lbdA1 GLN 361 HB3 0.12 -0.17 0.20 -0.04 2.02 2.12 1lbdA1 GLN 361 HG2 0.06 -0.18 -0.04 -0.04 2.40 2.19 1lbdA1 GLN 361 HG3 0.06 0.59 -0.22 -0.04 2.39 2.78 1lbdA1 GLN 361 HE21 0.05 -0.12 0.04 -0.04 6.97 6.90 1lbdA1 GLN 361 HE22 0.10 0.10 0.12 -0.04 7.69 7.97 1lbdA1 MET 362 H 0.02 0.26 0.24 -0.55 8.47 8.45 1lbdA1 MET 362 HA -0.04 0.03 0.57 -0.75 4.52 4.33 1lbdA1 MET 362 HB2 -0.07 -0.11 0.10 -0.04 2.15 2.02 1lbdA1 MET 362 HB3 -0.08 0.07 0.14 -0.04 2.03 2.11 1lbdA1 MET 362 HG2 -0.13 0.11 0.22 -0.04 2.63 2.78 1lbdA1 MET 362 HG3 -0.28 -0.04 0.05 -0.04 2.56 2.26 1lbdA1 MET 362 HE3 -0.34 -0.03 -0.04 -0.04 2.10 1.66 1lbdA1 ASP 363 H 0.07 0.09 0.24 -0.55 8.40 8.25 1lbdA1 ASP 363 HA 0.17 0.27 0.60 -0.75 4.63 4.92 1lbdA1 ASP 363 HB2 0.17 -0.04 0.15 -0.04 2.71 2.95 1lbdA1 ASP 363 HB3 0.26 0.19 0.14 -0.04 2.70 3.25 1lbdA1 LYS 364 H 0.10 0.25 0.16 -0.55 8.42 8.37 1lbdA1 LYS 364 HA 0.19 0.09 0.36 -0.75 4.32 4.21 1lbdA1 LYS 364 HB2 0.04 0.02 0.13 -0.04 1.87 2.02 1lbdA1 LYS 364 HB3 0.06 0.05 0.17 -0.04 1.79 2.03 1lbdA1 LYS 364 HG2 -0.09 0.01 0.02 -0.04 1.46 1.36 1lbdA1 LYS 364 HG3 -0.10 0.04 0.05 -0.04 1.46 1.41 1lbdA1 LYS 364 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 1lbdA1 LYS 364 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1lbdA1 LYS 364 HE2 -0.11 -0.03 -0.01 -0.04 2.99 2.81 1lbdA1 LYS 364 HE3 -0.17 0.01 -0.02 -0.04 2.99 2.77 1lbdA1 THR 365 H 0.05 -0.01 -0.71 -0.55 8.28 7.07 1lbdA1 THR 365 HA -0.03 0.22 0.62 -0.75 4.39 4.44 1lbdA1 THR 365 HB -0.23 -0.04 0.01 -0.04 4.32 4.02 1lbdA1 THR 365 HG23 -0.72 0.01 -0.22 -0.04 1.22 0.26 1lbdA1 GLU 366 H 0.01 0.21 0.01 -0.55 8.60 8.28 1lbdA1 GLU 366 HA -0.00 0.07 0.52 -0.75 4.29 4.13 1lbdA1 GLU 366 HB2 -0.01 0.12 0.19 -0.04 2.09 2.35 1lbdA1 GLU 366 HB3 -0.03 0.03 0.08 -0.04 1.99 2.04 1lbdA1 GLU 366 HG2 0.08 0.01 0.04 -0.04 2.34 2.42 1lbdA1 GLU 366 HG3 0.07 -0.10 0.08 -0.04 2.34 2.35 1lbdA1 LEU 367 H 0.04 0.53 -0.03 -0.55 8.37 8.36 1lbdA1 LEU 367 HA -0.08 0.03 0.21 -0.75 4.35 3.76 1lbdA1 LEU 367 HB2 -0.09 0.07 0.01 -0.04 1.64 1.59 1lbdA1 LEU 367 HB3 0.17 -0.01 0.02 -0.04 1.64 1.78 1lbdA1 LEU 367 HG -0.06 -0.08 -0.25 -0.04 1.64 1.21 1lbdA1 LEU 367 HD13 -0.26 0.03 0.04 -0.04 0.93 0.70 1lbdA1 LEU 367 HD23 0.20 0.02 -0.09 -0.04 0.89 0.97 1lbdA1 GLY 368 H 0.07 0.30 -0.46 -0.55 8.43 7.80 1lbdA1 GLY 368 HA2 0.14 0.06 0.42 -0.51 4.01 4.12 1lbdA1 GLY 368 HA3 0.20 0.21 0.25 -0.51 4.01 4.16 1lbdA1 CYS 369 H 0.06 0.29 -0.65 -0.55 8.50 7.65 1lbdA1 CYS 369 HA 0.14 0.06 0.56 -0.75 4.58 4.59 1lbdA1 CYS 369 HB2 0.04 0.19 0.32 -0.04 2.97 3.48 1lbdA1 CYS 369 HB3 0.10 -0.10 0.03 -0.04 2.97 2.97 1lbdA1 LEU 370 H 0.03 0.62 0.06 -0.55 8.37 8.53 1lbdA1 LEU 370 HA 0.02 -0.02 0.37 -0.75 4.35 3.98 1lbdA1 LEU 370 HB2 -0.06 0.12 0.12 -0.04 1.64 1.79 1lbdA1 LEU 370 HB3 -0.05 -0.04 -0.06 -0.04 1.64 1.45 1lbdA1 LEU 370 HG -0.06 0.05 -0.06 -0.04 1.64 1.54 1lbdA1 LEU 370 HD13 -0.11 0.01 -0.03 -0.04 0.93 0.75 1lbdA1 LEU 370 HD23 -0.07 -0.03 -0.11 -0.04 0.89 0.64 1lbdA1 ARG 371 H 0.00 0.57 -0.17 -0.55 8.46 8.31 1lbdA1 ARG 371 HA -0.04 -0.03 0.42 -0.75 4.34 3.94 1lbdA1 ARG 371 HB2 -0.07 0.11 0.03 -0.04 1.90 1.92 1lbdA1 ARG 371 HB3 -0.65 -0.01 0.02 -0.04 1.80 1.11 1lbdA1 ARG 371 HG2 -0.28 -0.08 0.03 -0.04 1.67 1.30 1lbdA1 ARG 371 HG3 -0.17 0.10 0.05 -0.04 1.67 1.60 1lbdA1 ARG 371 HD2 -0.28 -0.03 -0.18 -0.04 3.22 2.68 1lbdA1 ARG 371 HD3 -0.63 0.02 -0.07 -0.04 3.22 2.49 1lbdA1 ALA 372 H 0.24 0.35 -0.55 -0.55 8.40 7.89 1lbdA1 ALA 372 HA 0.26 0.08 0.68 -0.75 4.34 4.60 1lbdA1 ALA 372 HB3 0.27 0.03 0.13 -0.04 1.41 1.80 1lbdA1 ILE 373 H 0.19 0.55 0.00 -0.55 8.25 8.45 1lbdA1 ILE 373 HA 0.27 0.02 0.44 -0.75 4.18 4.15 1lbdA1 ILE 373 HB 0.11 0.25 0.31 -0.04 1.89 2.52 1lbdA1 ILE 373 HG12 0.28 -0.03 0.03 -0.04 1.49 1.73 1lbdA1 ILE 373 HG13 0.21 0.07 0.01 -0.04 1.21 1.46 1lbdA1 ILE 373 HG23 0.08 -0.03 -0.13 -0.04 0.93 0.82 1lbdA1 ILE 373 HD13 0.11 -0.04 -0.03 -0.04 0.88 0.88 1lbdA1 VAL 374 H 0.09 0.65 -0.03 -0.55 8.24 8.40 1lbdA1 VAL 374 HA 0.05 -0.02 0.24 -0.75 4.13 3.65 1lbdA1 VAL 374 HB 0.02 0.04 0.03 -0.04 2.12 2.17 1lbdA1 VAL 374 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.63 1lbdA1 VAL 374 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.84 1lbdA1 LEU 375 H 0.12 0.27 -0.61 -0.55 8.37 7.60 1lbdA1 LEU 375 HA 0.06 0.02 0.42 -0.75 4.35 4.10 1lbdA1 LEU 375 HB2 0.23 0.07 0.14 -0.04 1.64 2.04 1lbdA1 LEU 375 HB3 -0.17 0.12 0.19 -0.04 1.64 1.75 1lbdA1 LEU 375 HG -0.41 -0.04 -0.24 -0.04 1.64 0.90 1lbdA1 LEU 375 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.89 1lbdA1 LEU 375 HD23 -0.87 -0.02 -0.01 -0.04 0.89 -0.05 1lbdA1 PHE 376 H 0.12 0.62 -0.19 -0.55 8.34 8.34 1lbdA1 PHE 376 HA 0.13 -0.01 0.44 -0.75 4.62 4.43 1lbdA1 PHE 376 HB2 0.10 0.06 0.25 -0.04 3.15 3.51 1lbdA1 PHE 376 HB3 0.08 -0.01 0.22 -0.04 3.06 3.31 1lbdA1 PHE 376 HD2 0.10 0.03 -0.08 -0.04 7.28 7.29 1lbdA1 PHE 376 HE2 0.09 -0.01 -0.10 -0.04 7.38 7.32 1lbdA1 PHE 376 HZ 0.16 -0.15 -0.10 -0.04 7.32 7.20 1lbdA1 ASN 377 H 0.14 0.52 -0.10 -0.55 8.53 8.55 1lbdA1 ASN 377 HA 0.12 0.15 0.70 -0.75 4.76 4.98 1lbdA1 ASN 377 HB2 0.07 0.10 0.00 -0.04 2.88 3.01 1lbdA1 ASN 377 HB3 0.08 0.14 0.14 -0.04 2.79 3.11 1lbdA1 ASN 377 HD21 0.04 -0.01 -0.30 -0.04 7.03 6.72 1lbdA1 ASN 377 HD22 0.05 0.11 -0.04 -0.04 7.74 7.82 1lbdA1 PRO 378 HA 0.08 -0.00 0.23 -0.51 4.44 4.24 1lbdA1 PRO 378 HB2 0.05 0.01 -0.06 -0.04 2.28 2.25 1lbdA1 PRO 378 HB3 0.06 0.12 0.13 -0.04 2.02 2.29 1lbdA1 PRO 378 HG2 0.08 0.01 0.07 -0.04 2.03 2.14 1lbdA1 PRO 378 HG3 0.09 0.04 -0.15 -0.04 2.03 1.97 1lbdA1 PRO 378 HD2 0.08 0.03 0.12 -0.04 3.68 3.88 1lbdA1 PRO 378 HD3 0.13 0.58 0.41 -0.04 3.65 4.72 1lbdA1 ASP 379 H 0.06 0.05 -0.82 -0.55 8.40 7.14 1lbdA1 ASP 379 HA 0.04 0.10 0.49 -0.75 4.63 4.50 1lbdA1 ASP 379 HB2 0.04 0.03 -0.08 -0.04 2.71 2.65 1lbdA1 ASP 379 HB3 0.03 -0.02 0.06 -0.04 2.70 2.73 1lbdA1 SER 380 H 0.06 0.48 -0.22 -0.55 8.46 8.23 1lbdA1 SER 380 HA 0.04 0.01 0.54 -0.75 4.49 4.32 1lbdA1 SER 380 HB2 0.05 -0.10 -0.05 -0.04 3.95 3.81 1lbdA1 SER 380 HB3 0.05 0.01 -0.01 -0.04 3.93 3.95 1lbdA1 LYS 381 H 0.03 0.11 0.19 -0.55 8.42 8.20 1lbdA1 LYS 381 HA 0.03 0.07 0.63 -0.75 4.32 4.28 1lbdA1 LYS 381 HB2 0.03 -0.01 0.16 -0.04 1.87 2.01 1lbdA1 LYS 381 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 1lbdA1 LYS 381 HG2 0.03 0.16 0.03 -0.04 1.46 1.63 1lbdA1 LYS 381 HG3 0.02 -0.00 0.10 -0.04 1.46 1.54 1lbdA1 LYS 381 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 1lbdA1 LYS 381 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1lbdA1 LYS 381 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1lbdA1 LYS 381 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1lbdA1 GLY 382 H 0.02 0.16 0.16 -0.55 8.43 8.23 1lbdA1 GLY 382 HA2 0.02 0.01 0.29 -0.51 4.01 3.82 1lbdA1 GLY 382 HA3 0.02 0.18 0.71 -0.51 4.01 4.41 1lbdA1 LEU 383 H 0.02 0.24 -0.15 -0.55 8.37 7.94 1lbdA1 LEU 383 HA 0.01 -0.00 0.25 -0.75 4.35 3.86 1lbdA1 LEU 383 HB2 0.02 0.04 -0.09 -0.04 1.64 1.57 1lbdA1 LEU 383 HB3 0.02 -0.14 -0.18 -0.04 1.64 1.29 1lbdA1 LEU 383 HG 0.04 0.20 -0.14 -0.04 1.64 1.69 1lbdA1 LEU 383 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 1lbdA1 LEU 383 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.78 1lbdA1 SER 384 H 0.00 0.04 0.09 -0.55 8.46 8.05 1lbdA1 SER 384 HA 0.00 0.15 0.45 -0.75 4.49 4.33 1lbdA1 SER 384 HB2 -0.00 0.04 0.09 -0.04 3.95 4.04 1lbdA1 SER 384 HB3 -0.01 -0.08 0.17 -0.04 3.93 3.98 1lbdA1 ASN 385 H -0.00 0.11 -0.02 -0.55 8.53 8.07 1lbdA1 ASN 385 HA 0.00 0.30 0.76 -0.75 4.76 5.07 1lbdA1 ASN 385 HB2 -0.01 0.14 0.05 -0.04 2.88 3.03 1lbdA1 ASN 385 HB3 -0.01 -0.00 0.19 -0.04 2.79 2.93 1lbdA1 ASN 385 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 1lbdA1 ASN 385 HD22 -0.01 0.12 0.07 -0.04 7.74 7.89 1lbdA1 PRO 386 HA 0.03 0.09 0.57 -0.51 4.44 4.62 1lbdA1 PRO 386 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 1lbdA1 PRO 386 HB3 0.03 0.32 0.20 -0.04 2.02 2.54 1lbdA1 PRO 386 HG2 0.02 0.11 0.01 -0.04 2.03 2.12 1lbdA1 PRO 386 HG3 0.02 -0.01 -0.08 -0.04 2.03 1.92 1lbdA1 PRO 386 HD2 0.01 0.13 0.10 -0.04 3.68 3.88 1lbdA1 PRO 386 HD3 0.01 0.28 -0.55 -0.04 3.65 3.36 1lbdA1 ALA 387 H 0.01 0.10 -0.32 -0.55 8.40 7.64 1lbdA1 ALA 387 HA 0.01 0.14 0.39 -0.75 4.34 4.12 1lbdA1 ALA 387 HB3 -0.00 0.04 0.05 -0.04 1.41 1.45 1lbdA1 GLU 388 H -0.01 0.19 -0.16 -0.55 8.60 8.08 1lbdA1 GLU 388 HA -0.04 0.12 0.57 -0.75 4.29 4.18 1lbdA1 GLU 388 HB2 -0.03 -0.00 0.08 -0.04 2.09 2.09 1lbdA1 GLU 388 HB3 -0.02 0.07 0.06 -0.04 1.99 2.06 1lbdA1 GLU 388 HG2 -0.06 0.01 -0.12 -0.04 2.34 2.13 1lbdA1 GLU 388 HG3 -0.07 0.01 0.05 -0.04 2.34 2.29 1lbdA1 VAL 389 H 0.02 0.14 -0.23 -0.55 8.24 7.62 1lbdA1 VAL 389 HA 0.07 0.12 0.50 -0.75 4.13 4.07 1lbdA1 VAL 389 HB 0.08 0.10 0.07 -0.04 2.12 2.33 1lbdA1 VAL 389 HG13 0.25 0.04 -0.25 -0.04 0.97 0.98 1lbdA1 VAL 389 HG23 0.07 0.03 0.04 -0.04 0.95 1.05 1lbdA1 GLU 390 H 0.02 0.34 -0.29 -0.55 8.60 8.13 1lbdA1 GLU 390 HA 0.05 0.09 0.46 -0.75 4.29 4.13 1lbdA1 GLU 390 HB2 0.02 0.18 0.23 -0.04 2.09 2.49 1lbdA1 GLU 390 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 1lbdA1 GLU 390 HG2 0.06 -0.01 0.08 -0.04 2.34 2.43 1lbdA1 GLU 390 HG3 0.04 -0.01 0.02 -0.04 2.34 2.34 1lbdA1 ALA 391 H -0.04 0.29 -0.17 -0.55 8.40 7.93 1lbdA1 ALA 391 HA -0.06 0.00 0.36 -0.75 4.34 3.89 1lbdA1 ALA 391 HB3 -0.07 0.04 0.13 -0.04 1.41 1.47 1lbdA1 LEU 392 H -0.17 0.48 -0.35 -0.55 8.37 7.79 1lbdA1 LEU 392 HA -0.29 0.00 0.41 -0.75 4.35 3.72 1lbdA1 LEU 392 HB2 -0.72 0.08 0.14 -0.04 1.64 1.10 1lbdA1 LEU 392 HB3 -1.51 -0.06 -0.04 -0.04 1.64 -0.00 1lbdA1 LEU 392 HG -0.19 0.24 0.14 -0.04 1.64 1.79 1lbdA1 LEU 392 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.70 1lbdA1 LEU 392 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.69 1lbdA1 ARG 393 H -0.17 0.75 -0.03 -0.55 8.46 8.45 1lbdA1 ARG 393 HA 0.16 0.03 0.43 -0.75 4.34 4.20 1lbdA1 ARG 393 HB2 0.19 0.43 0.32 -0.04 1.90 2.80 1lbdA1 ARG 393 HB3 0.06 0.06 0.32 -0.04 1.80 2.20 1lbdA1 ARG 393 HG2 0.20 -0.10 0.06 -0.04 1.67 1.78 1lbdA1 ARG 393 HG3 0.24 -0.12 -0.31 -0.04 1.67 1.44 1lbdA1 ARG 393 HD2 0.23 -0.21 -0.00 -0.04 3.22 3.20 1lbdA1 ARG 393 HD3 0.25 0.06 0.19 -0.04 3.22 3.68 1lbdA1 GLU 394 H -0.09 0.58 -0.09 -0.55 8.60 8.46 1lbdA1 GLU 394 HA -1.13 -0.09 0.26 -0.75 4.29 2.58 1lbdA1 GLU 394 HB2 -0.42 -0.08 0.04 -0.04 2.09 1.59 1lbdA1 GLU 394 HB3 -0.18 -0.04 0.10 -0.04 1.99 1.84 1lbdA1 GLU 394 HG2 -0.13 0.26 0.19 -0.04 2.34 2.61 1lbdA1 GLU 394 HG3 -0.15 -0.03 0.11 -0.04 2.34 2.24 1lbdA1 LYS 395 H -0.20 0.55 -0.19 -0.55 8.42 8.03 1lbdA1 LYS 395 HA -0.13 -0.11 0.23 -0.75 4.32 3.57 1lbdA1 LYS 395 HB2 -0.16 0.23 0.29 -0.04 1.87 2.19 1lbdA1 LYS 395 HB3 -0.07 -0.05 0.05 -0.04 1.79 1.67 1lbdA1 LYS 395 HG2 -0.04 -0.10 0.01 -0.04 1.46 1.30 1lbdA1 LYS 395 HG3 -0.09 0.04 0.08 -0.04 1.46 1.44 1lbdA1 LYS 395 HD2 -0.07 -0.03 -0.08 -0.04 1.69 1.47 1lbdA1 LYS 395 HD3 0.11 0.09 -0.03 -0.04 1.68 1.81 1lbdA1 LYS 395 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1lbdA1 LYS 395 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1lbdA1 VAL 396 H -0.10 0.76 -0.19 -0.55 8.24 8.16 1lbdA1 VAL 396 HA 0.04 -0.08 0.17 -0.75 4.13 3.51 1lbdA1 VAL 396 HB 0.17 0.12 0.16 -0.04 2.12 2.53 1lbdA1 VAL 396 HG13 0.18 -0.07 -0.01 -0.04 0.97 1.03 1lbdA1 VAL 396 HG23 0.21 0.07 -0.05 -0.04 0.95 1.14 1lbdA1 TYR 397 H 0.01 0.47 0.15 -0.55 8.29 8.37 1lbdA1 TYR 397 HA 0.24 -0.01 0.68 -0.75 4.56 4.71 1lbdA1 TYR 397 HB2 0.41 -0.10 0.11 -0.04 3.06 3.44 1lbdA1 TYR 397 HB3 0.14 0.03 0.10 -0.04 2.98 3.21 1lbdA1 TYR 397 HD2 0.16 -0.01 -0.25 -0.04 7.15 7.01 1lbdA1 TYR 397 HE2 0.08 -0.01 -0.04 -0.04 6.85 6.84 1lbdA1 ALA 398 H -0.24 0.84 -0.08 -0.55 8.40 8.38 1lbdA1 ALA 398 HA 0.10 -0.03 0.34 -0.75 4.34 3.99 1lbdA1 ALA 398 HB3 -0.12 0.04 -0.02 -0.04 1.41 1.27 1lbdA1 SER 399 H 0.04 0.48 -0.26 -0.55 8.46 8.18 1lbdA1 SER 399 HA 0.05 0.04 0.66 -0.75 4.49 4.49 1lbdA1 SER 399 HB2 0.04 0.13 0.07 -0.04 3.95 4.15 1lbdA1 SER 399 HB3 0.05 -0.12 0.04 -0.04 3.93 3.86 1lbdA1 LEU 400 H 0.15 0.47 0.00 -0.55 8.37 8.45 1lbdA1 LEU 400 HA 0.14 -0.00 0.41 -0.75 4.35 4.14 1lbdA1 LEU 400 HB2 0.20 0.09 0.18 -0.04 1.64 2.07 1lbdA1 LEU 400 HB3 0.45 0.00 0.32 -0.04 1.64 2.37 1lbdA1 LEU 400 HG 0.40 -0.05 -0.25 -0.04 1.64 1.70 1lbdA1 LEU 400 HD13 0.10 -0.01 0.06 -0.04 0.93 1.04 1lbdA1 LEU 400 HD23 0.24 -0.00 0.02 -0.04 0.89 1.10 1lbdA1 GLU 401 H 0.10 0.74 0.01 -0.55 8.60 8.90 1lbdA1 GLU 401 HA -0.76 -0.11 0.24 -0.75 4.29 2.90 1lbdA1 GLU 401 HB2 -2.22 -0.03 0.09 -0.04 2.09 -0.11 1lbdA1 GLU 401 HB3 -0.41 0.14 0.05 -0.04 1.99 1.74 1lbdA1 GLU 401 HG2 -0.39 0.07 -0.43 -0.04 2.34 1.55 1lbdA1 GLU 401 HG3 -0.88 -0.13 0.01 -0.04 2.34 1.30 1lbdA1 ALA 402 H -0.04 0.24 -0.49 -0.55 8.40 7.56 1lbdA1 ALA 402 HA 0.04 0.02 0.30 -0.75 4.34 3.95 1lbdA1 ALA 402 HB3 0.13 0.05 0.16 -0.04 1.41 1.70 1lbdA1 TYR 403 H 0.22 0.75 -0.01 -0.55 8.29 8.70 1lbdA1 TYR 403 HA 0.11 -0.05 0.21 -0.75 4.56 4.08 1lbdA1 TYR 403 HB2 0.08 -0.06 0.13 -0.04 3.06 3.16 1lbdA1 TYR 403 HB3 0.08 0.20 0.27 -0.04 2.98 3.49 1lbdA1 TYR 403 HD2 0.08 -0.00 -0.08 -0.04 7.15 7.10 1lbdA1 TYR 403 HE2 0.10 -0.03 -0.04 -0.04 6.85 6.85 1lbdA1 CYS 404 H 0.24 0.49 -0.10 -0.55 8.50 8.58 1lbdA1 CYS 404 HA 0.02 -0.10 0.60 -0.75 4.58 4.35 1lbdA1 CYS 404 HB2 0.07 0.03 0.11 -0.04 2.97 3.13 1lbdA1 CYS 404 HB3 0.14 -0.06 0.09 -0.04 2.97 3.09 1lbdA1 LYS 405 H -0.12 1.03 0.03 -0.55 8.42 8.80 1lbdA1 LYS 405 HA -0.16 -0.02 0.23 -0.75 4.32 3.62 1lbdA1 LYS 405 HB2 -0.24 0.01 0.11 -0.04 1.87 1.70 1lbdA1 LYS 405 HB3 -0.45 0.01 0.14 -0.04 1.79 1.45 1lbdA1 LYS 405 HG2 -0.18 -0.06 0.04 -0.04 1.46 1.22 1lbdA1 LYS 405 HG3 -0.23 0.01 0.09 -0.04 1.46 1.29 1lbdA1 LYS 405 HD2 -0.08 0.09 -0.03 -0.04 1.69 1.63 1lbdA1 LYS 405 HD3 -0.08 -0.09 0.04 -0.04 1.68 1.50 1lbdA1 LYS 405 HE2 -0.02 -0.10 0.02 -0.04 2.99 2.85 1lbdA1 LYS 405 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 1lbdA1 HIS 406 H -0.09 0.24 -0.95 -0.55 8.41 7.07 1lbdA1 HIS 406 HA -0.03 -0.05 0.31 -0.75 4.63 4.11 1lbdA1 HIS 406 HB2 -0.03 0.08 -0.16 -0.04 3.26 3.12 1lbdA1 HIS 406 HB3 -0.03 -0.15 0.12 -0.04 3.20 3.10 1lbdA1 HIS 406 HD2 -0.01 -0.22 -0.08 -0.04 6.97 6.61 1lbdA1 HIS 406 HE1 -0.01 -0.13 0.08 -0.04 7.75 7.64 1lbdA1 LYS 407 H -0.07 0.29 0.28 -0.55 8.42 8.36 1lbdA1 LYS 407 HA -0.09 0.16 1.01 -0.75 4.32 4.65 1lbdA1 LYS 407 HB2 -0.44 -0.02 0.04 -0.04 1.87 1.41 1lbdA1 LYS 407 HB3 -0.31 -0.07 0.21 -0.04 1.79 1.58 1lbdA1 LYS 407 HG2 -0.26 0.05 -0.41 -0.04 1.46 0.80 1lbdA1 LYS 407 HG3 -0.16 -0.01 0.00 -0.04 1.46 1.25 1lbdA1 LYS 407 HD2 -0.17 -0.04 -0.02 -0.04 1.69 1.43 1lbdA1 LYS 407 HD3 0.36 -0.04 -0.01 -0.04 1.68 1.94 1lbdA1 LYS 407 HE2 -0.19 0.04 -0.02 -0.04 2.99 2.78 1lbdA1 LYS 407 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1lbdA1 TYR 408 H 0.19 0.12 0.30 -0.55 8.29 8.35 1lbdA1 TYR 408 HA -0.03 0.12 0.61 -0.75 4.56 4.50 1lbdA1 TYR 408 HB2 -0.02 -0.05 0.33 -0.04 3.06 3.29 1lbdA1 TYR 408 HB3 -0.00 0.05 0.10 -0.04 2.98 3.09 1lbdA1 TYR 408 HD2 -0.04 0.01 0.04 -0.04 7.15 7.12 1lbdA1 TYR 408 HE2 0.09 0.04 0.01 -0.04 6.85 6.95 1lbdA1 PRO 409 HA 0.00 0.03 0.27 -0.51 4.44 4.23 1lbdA1 PRO 409 HB2 -0.01 -0.03 0.22 -0.04 2.28 2.43 1lbdA1 PRO 409 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 1lbdA1 PRO 409 HG2 -0.04 -0.04 0.11 -0.04 2.03 2.02 1lbdA1 PRO 409 HG3 -0.03 0.12 0.04 -0.04 2.03 2.12 1lbdA1 PRO 409 HD2 -0.04 0.03 0.11 -0.04 3.68 3.73 1lbdA1 PRO 409 HD3 -0.10 0.35 0.51 -0.04 3.65 4.37 1lbdA1 GLU 410 H 0.04 0.62 0.29 -0.55 8.60 9.00 1lbdA1 GLU 410 HA 0.02 -0.01 0.53 -0.75 4.29 4.08 1lbdA1 GLU 410 HB2 0.04 0.02 -0.04 -0.04 2.09 2.07 1lbdA1 GLU 410 HB3 0.05 0.10 -0.30 -0.04 1.99 1.80 1lbdA1 GLU 410 HG2 0.15 0.03 -0.18 -0.04 2.34 2.30 1lbdA1 GLU 410 HG3 0.08 -0.05 -0.18 -0.04 2.34 2.13 1lbdA1 GLN 411 H 0.01 0.12 0.09 -0.55 8.47 8.15 1lbdA1 GLN 411 HA 0.02 0.11 0.82 -0.75 4.36 4.55 1lbdA1 GLN 411 HB2 -0.00 0.03 0.07 -0.04 2.15 2.21 1lbdA1 GLN 411 HB3 0.01 0.04 0.20 -0.04 2.02 2.23 1lbdA1 GLN 411 HG2 0.02 -0.06 -0.17 -0.04 2.40 2.15 1lbdA1 GLN 411 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 1lbdA1 GLN 411 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1lbdA1 GLN 411 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1lbdA1 PRO 412 HA 0.02 -0.07 0.57 -0.51 4.44 4.45 1lbdA1 PRO 412 HB2 0.01 0.09 0.02 -0.04 2.28 2.36 1lbdA1 PRO 412 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 1lbdA1 PRO 412 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 1lbdA1 PRO 412 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1lbdA1 PRO 412 HD2 0.01 0.13 0.19 -0.04 3.68 3.98 1lbdA1 PRO 412 HD3 0.01 0.08 0.20 -0.04 3.65 3.91 1lbdA1 GLY 413 H 0.00 0.01 0.15 -0.55 8.43 8.05 1lbdA1 GLY 413 HA2 -0.00 0.01 0.30 -0.51 4.01 3.80 1lbdA1 GLY 413 HA3 0.01 0.23 0.57 -0.51 4.01 4.32 1lbdA1 ARG 414 H 0.03 0.16 -0.20 -0.55 8.46 7.90 1lbdA1 ARG 414 HA -0.01 0.34 1.15 -0.75 4.34 5.06 1lbdA1 ARG 414 HB2 0.04 0.20 -0.14 -0.04 1.90 1.96 1lbdA1 ARG 414 HB3 0.06 -0.15 0.22 -0.04 1.80 1.90 1lbdA1 ARG 414 HG2 0.03 0.10 0.07 -0.04 1.67 1.83 1lbdA1 ARG 414 HG3 -0.04 -0.15 -0.05 -0.04 1.67 1.40 1lbdA1 ARG 414 HD2 -0.04 0.13 0.19 -0.04 3.22 3.45 1lbdA1 ARG 414 HD3 0.02 0.07 -0.05 -0.04 3.22 3.23 1lbdA1 PHE 415 H 0.17 0.28 0.19 -0.55 8.34 8.42 1lbdA1 PHE 415 HA -0.02 0.14 0.49 -0.75 4.62 4.47 1lbdA1 PHE 415 HB2 -0.00 0.11 0.17 -0.04 3.15 3.38 1lbdA1 PHE 415 HB3 -0.02 -0.07 0.21 -0.04 3.06 3.15 1lbdA1 PHE 415 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 1lbdA1 PHE 415 HE2 0.02 -0.01 0.04 -0.04 7.38 7.40 1lbdA1 PHE 415 HZ 0.12 0.01 -0.01 -0.04 7.32 7.40 1lbdA1 ALA 416 H 0.12 0.18 0.10 -0.55 8.40 8.25 1lbdA1 ALA 416 HA -0.22 0.09 0.42 -0.75 4.34 3.88 1lbdA1 ALA 416 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 1lbdA1 LYS 417 H -0.03 -0.03 -0.50 -0.55 8.42 7.30 1lbdA1 LYS 417 HA -0.06 0.03 0.14 -0.75 4.32 3.68 1lbdA1 LYS 417 HB2 -0.02 -0.25 -0.09 -0.04 1.87 1.47 1lbdA1 LYS 417 HB3 -0.03 0.10 -0.65 -0.04 1.79 1.18 1lbdA1 LYS 417 HG2 -0.03 0.41 -0.18 -0.04 1.46 1.62 1lbdA1 LYS 417 HG3 -0.05 0.02 -0.25 -0.04 1.46 1.14 1lbdA1 LYS 417 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.58 1lbdA1 LYS 417 HD3 -0.02 -0.14 0.00 -0.04 1.68 1.48 1lbdA1 LYS 417 HE2 -0.02 0.13 -0.00 -0.04 2.99 3.06 1lbdA1 LYS 417 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1lbdA1 LEU 418 H -0.13 0.28 -0.82 -0.55 8.37 7.15 1lbdA1 LEU 418 HA -0.11 0.09 0.51 -0.75 4.35 4.08 1lbdA1 LEU 418 HB2 -0.21 0.15 0.32 -0.04 1.64 1.86 1lbdA1 LEU 418 HB3 -0.12 -0.11 0.02 -0.04 1.64 1.38 1lbdA1 LEU 418 HG -0.05 0.72 0.16 -0.04 1.64 2.43 1lbdA1 LEU 418 HD13 0.05 -0.07 0.02 -0.04 0.93 0.89 1lbdA1 LEU 418 HD23 -0.09 -0.03 -0.01 -0.04 0.89 0.73 1lbdA1 LEU 419 H -0.34 0.41 0.16 -0.55 8.37 8.06 1lbdA1 LEU 419 HA -0.17 0.00 0.47 -0.75 4.35 3.90 1lbdA1 LEU 419 HB2 -0.27 0.06 0.14 -0.04 1.64 1.53 1lbdA1 LEU 419 HB3 -0.21 -0.03 0.09 -0.04 1.64 1.45 1lbdA1 LEU 419 HG -0.83 0.05 0.05 -0.04 1.64 0.87 1lbdA1 LEU 419 HD13 -0.43 -0.01 0.01 -0.04 0.93 0.46 1lbdA1 LEU 419 HD23 -0.27 -0.02 0.03 -0.04 0.89 0.59 1lbdA1 LEU 420 H -0.14 0.59 -0.50 -0.55 8.37 7.77 1lbdA1 LEU 420 HA -0.09 -0.02 0.16 -0.75 4.35 3.64 1lbdA1 LEU 420 HB2 -0.08 0.10 -0.01 -0.04 1.64 1.61 1lbdA1 LEU 420 HB3 -0.07 -0.05 0.11 -0.04 1.64 1.60 1lbdA1 LEU 420 HG -0.10 0.15 -0.06 -0.04 1.64 1.59 1lbdA1 LEU 420 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 1lbdA1 LEU 420 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 1lbdA1 ARG 421 H -0.11 0.48 -0.78 -0.55 8.46 7.50 1lbdA1 ARG 421 HA -0.08 0.09 0.78 -0.75 4.34 4.37 1lbdA1 ARG 421 HB2 -0.10 0.14 0.12 -0.04 1.90 2.02 1lbdA1 ARG 421 HB3 -0.10 -0.11 0.10 -0.04 1.80 1.65 1lbdA1 ARG 421 HG2 -0.09 0.17 -0.03 -0.04 1.67 1.68 1lbdA1 ARG 421 HG3 -0.10 -0.02 0.02 -0.04 1.67 1.53 1lbdA1 ARG 421 HD2 -0.07 -0.03 0.03 -0.04 3.22 3.10 1lbdA1 ARG 421 HD3 -0.08 -0.09 0.08 -0.04 3.22 3.09 1lbdA1 LEU 422 H -0.09 0.70 0.16 -0.55 8.37 8.59 1lbdA1 LEU 422 HA -0.08 -0.01 0.35 -0.75 4.35 3.86 1lbdA1 LEU 422 HB2 -0.08 0.30 0.23 -0.04 1.64 2.05 1lbdA1 LEU 422 HB3 -0.06 -0.04 -0.10 -0.04 1.64 1.40 1lbdA1 LEU 422 HG -0.05 -0.03 0.02 -0.04 1.64 1.53 1lbdA1 LEU 422 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.84 1lbdA1 LEU 422 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1lbdA1 PRO 423 HA -0.05 0.08 0.54 -0.51 4.44 4.50 1lbdA1 PRO 423 HB2 -0.05 0.03 -0.09 -0.04 2.28 2.13 1lbdA1 PRO 423 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 1lbdA1 PRO 423 HG2 -0.06 0.06 -0.05 -0.04 2.03 1.94 1lbdA1 PRO 423 HG3 -0.06 0.06 -0.02 -0.04 2.03 1.97 1lbdA1 PRO 423 HD2 -0.08 0.13 -0.35 -0.04 3.68 3.34 1lbdA1 PRO 423 HD3 -0.06 0.11 -0.02 -0.04 3.65 3.64 1lbdA1 ALA 424 H -0.07 0.34 -0.26 -0.55 8.40 7.86 1lbdA1 ALA 424 HA -0.07 0.01 0.44 -0.75 4.34 3.97 1lbdA1 ALA 424 HB3 -0.08 0.08 0.10 -0.04 1.41 1.47 1lbdA1 LEU 425 H -0.09 0.63 0.01 -0.55 8.37 8.37 1lbdA1 LEU 425 HA -0.12 -0.00 0.40 -0.75 4.35 3.88 1lbdA1 LEU 425 HB2 -0.10 0.12 0.10 -0.04 1.64 1.72 1lbdA1 LEU 425 HB3 -0.09 0.13 0.05 -0.04 1.64 1.70 1lbdA1 LEU 425 HG -0.15 -0.01 -0.01 -0.04 1.64 1.44 1lbdA1 LEU 425 HD13 -0.11 0.01 -0.04 -0.04 0.93 0.74 1lbdA1 LEU 425 HD23 -0.14 -0.00 0.12 -0.04 0.89 0.82 1lbdA1 ARG 426 H -0.07 0.20 -0.78 -0.55 8.46 7.26 1lbdA1 ARG 426 HA -0.07 0.01 0.33 -0.75 4.34 3.86 1lbdA1 ARG 426 HB2 -0.05 0.06 0.07 -0.04 1.90 1.94 1lbdA1 ARG 426 HB3 -0.05 0.15 0.18 -0.04 1.80 2.04 1lbdA1 ARG 426 HG2 -0.03 -0.02 -0.05 -0.04 1.67 1.53 1lbdA1 ARG 426 HG3 -0.04 -0.01 -0.35 -0.04 1.67 1.23 1lbdA1 ARG 426 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1lbdA1 ARG 426 HD3 -0.05 -0.05 0.03 -0.04 3.22 3.11 1lbdA1 SER 427 H -0.06 0.59 0.07 -0.55 8.46 8.51 1lbdA1 SER 427 HA -0.05 0.03 0.55 -0.75 4.49 4.27 1lbdA1 SER 427 HB2 -0.05 -0.02 0.11 -0.04 3.95 3.95 1lbdA1 SER 427 HB3 -0.06 0.15 0.22 -0.04 3.93 4.20 1lbdA1 ILE 428 H -0.09 0.61 -0.18 -0.55 8.25 8.04 1lbdA1 ILE 428 HA -0.12 -0.04 0.14 -0.75 4.18 3.41 1lbdA1 ILE 428 HB -0.12 0.09 0.10 -0.04 1.89 1.92 1lbdA1 ILE 428 HG12 -0.12 -0.12 -0.05 -0.04 1.49 1.16 1lbdA1 ILE 428 HG13 -0.10 0.57 0.09 -0.04 1.21 1.73 1lbdA1 ILE 428 HG23 -0.17 -0.02 -0.16 -0.04 0.93 0.53 1lbdA1 ILE 428 HD13 -0.13 -0.02 -0.23 -0.04 0.88 0.45 1lbdA1 GLY 429 H -0.08 0.71 -0.02 -0.55 8.43 8.49 1lbdA1 GLY 429 HA2 0.01 -0.05 0.28 -0.51 4.01 3.75 1lbdA1 GLY 429 HA3 -0.08 0.08 0.28 -0.51 4.01 3.79 1lbdA1 LEU 430 H -0.05 0.46 -0.58 -0.55 8.37 7.65 1lbdA1 LEU 430 HA -0.02 -0.04 0.40 -0.75 4.35 3.94 1lbdA1 LEU 430 HB2 -0.03 0.26 0.22 -0.04 1.64 2.05 1lbdA1 LEU 430 HB3 -0.01 -0.09 0.01 -0.04 1.64 1.51 1lbdA1 LEU 430 HG -0.04 0.16 0.08 -0.04 1.64 1.81 1lbdA1 LEU 430 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.84 1lbdA1 LEU 430 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 1lbdA1 LYS 431 H -0.05 0.62 0.12 -0.55 8.42 8.56 1lbdA1 LYS 431 HA 0.06 0.05 0.50 -0.75 4.32 4.17 1lbdA1 LYS 431 HB2 -0.07 0.02 0.05 -0.04 1.87 1.83 1lbdA1 LYS 431 HB3 -0.14 0.01 -0.01 -0.04 1.79 1.61 1lbdA1 LYS 431 HG2 -0.36 -0.04 0.04 -0.04 1.46 1.06 1lbdA1 LYS 431 HG3 -0.08 0.02 0.04 -0.04 1.46 1.39 1lbdA1 LYS 431 HD2 -0.13 0.02 -0.04 -0.04 1.69 1.51 1lbdA1 LYS 431 HD3 -0.19 -0.01 -0.07 -0.04 1.68 1.37 1lbdA1 LYS 431 HE2 -0.51 -0.04 -0.04 -0.04 2.99 2.36 1lbdA1 LYS 431 HE3 -0.26 0.04 -0.03 -0.04 2.99 2.70 1lbdA1 CYS 432 H -0.03 0.47 -0.55 -0.55 8.50 7.84 1lbdA1 CYS 432 HA -0.07 -0.00 0.50 -0.75 4.58 4.26 1lbdA1 CYS 432 HB2 0.01 0.31 0.17 -0.04 2.97 3.42 1lbdA1 CYS 432 HB3 -0.39 -0.16 -0.01 -0.04 2.97 2.37 1lbdA1 LEU 433 H 0.10 0.65 0.18 -0.55 8.37 8.75 1lbdA1 LEU 433 HA 0.26 -0.07 0.39 -0.75 4.35 4.18 1lbdA1 LEU 433 HB2 0.04 0.15 0.28 -0.04 1.64 2.07 1lbdA1 LEU 433 HB3 0.08 0.03 0.00 -0.04 1.64 1.71 1lbdA1 LEU 433 HG -0.13 -0.02 0.11 -0.04 1.64 1.55 1lbdA1 LEU 433 HD13 -0.07 0.01 0.03 -0.04 0.93 0.86 1lbdA1 LEU 433 HD23 0.23 -0.02 0.06 -0.04 0.89 1.12 1lbdA1 GLU 434 H 0.09 0.55 -0.18 -0.55 8.60 8.51 1lbdA1 GLU 434 HA 0.02 0.04 0.48 -0.75 4.29 4.07 1lbdA1 GLU 434 HB2 0.17 0.03 0.00 -0.04 2.09 2.26 1lbdA1 GLU 434 HB3 0.02 -0.04 0.13 -0.04 1.99 2.06 1lbdA1 GLU 434 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 1lbdA1 GLU 434 HG3 0.05 0.26 0.17 -0.04 2.34 2.78 1lbdA1 HIS 435 H 0.17 0.39 -0.82 -0.55 8.41 7.60 1lbdA1 HIS 435 HA 0.04 0.23 0.95 -0.75 4.63 5.10 1lbdA1 HIS 435 HB2 0.00 0.27 0.26 -0.04 3.26 3.75 1lbdA1 HIS 435 HB3 0.05 -0.15 0.17 -0.04 3.20 3.22 1lbdA1 HIS 435 HD2 0.01 -0.06 0.03 -0.04 6.97 6.91 1lbdA1 HIS 435 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 1lbdA1 LEU 436 H 0.15 0.39 0.05 -0.55 8.37 8.42 1lbdA1 LEU 436 HA 0.22 -0.03 0.35 -0.75 4.35 4.13 1lbdA1 LEU 436 HB2 0.07 0.25 -0.33 -0.04 1.64 1.59 1lbdA1 LEU 436 HB3 0.16 -0.09 0.20 -0.04 1.64 1.87 1lbdA1 LEU 436 HG -0.01 -0.08 0.07 -0.04 1.64 1.57 1lbdA1 LEU 436 HD13 0.01 0.04 -0.04 -0.04 0.93 0.89 1lbdA1 LEU 436 HD23 -0.15 0.01 -0.03 -0.04 0.89 0.68 1lbdA1 PHE 437 H 0.23 0.35 -0.34 -0.55 8.34 8.02 1lbdA1 PHE 437 HA -0.01 0.10 0.17 -0.75 4.62 4.13 1lbdA1 PHE 437 HB2 -0.08 0.09 0.07 -0.04 3.15 3.19 1lbdA1 PHE 437 HB3 -0.39 -0.06 -0.00 -0.04 3.06 2.57 1lbdA1 PHE 437 HD2 -0.26 0.01 -0.10 -0.04 7.28 6.89 1lbdA1 PHE 437 HE2 0.17 0.04 -0.09 -0.04 7.38 7.46 1lbdA1 PHE 437 HZ 0.44 0.02 -0.09 -0.04 7.32 7.65 1lbdA1 PHE 438 H 0.13 0.11 -0.36 -0.55 8.34 7.66 1lbdA1 PHE 438 HA -0.09 0.11 0.57 -0.75 4.62 4.45 1lbdA1 PHE 438 HB2 0.31 0.03 0.04 -0.04 3.15 3.49 1lbdA1 PHE 438 HB3 0.19 0.03 0.06 -0.04 3.06 3.31 1lbdA1 PHE 438 HD2 0.29 0.01 -0.03 -0.04 7.28 7.50 1lbdA1 PHE 438 HE2 0.41 0.04 -0.04 -0.04 7.38 7.74 1lbdA1 PHE 438 HZ 0.05 0.07 0.02 -0.04 7.32 7.42 1lbdA1 PHE 439 H 0.35 0.26 -0.19 -0.55 8.34 8.21 1lbdA1 PHE 439 HA 0.06 0.03 0.19 -0.75 4.62 4.15 1lbdA1 PHE 439 HB2 0.11 -0.08 0.10 -0.04 3.15 3.24 1lbdA1 PHE 439 HB3 0.06 0.19 0.09 -0.04 3.06 3.37 1lbdA1 PHE 439 HD2 0.02 0.02 -0.11 -0.04 7.28 7.16 1lbdA1 PHE 439 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.33 1lbdA1 PHE 439 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.26 1lbdA1 LYS 440 H 0.02 0.26 -0.33 -0.55 8.42 7.81 1lbdA1 LYS 440 HA -0.13 0.20 0.96 -0.75 4.32 4.59 1lbdA1 LYS 440 HB2 0.05 0.06 -0.00 -0.04 1.87 1.94 1lbdA1 LYS 440 HB3 -0.03 0.03 0.05 -0.04 1.79 1.80 1lbdA1 LYS 440 HG2 0.28 -0.02 -0.19 -0.04 1.46 1.50 1lbdA1 LYS 440 HG3 0.10 0.06 -0.02 -0.04 1.46 1.56 1lbdA1 LYS 440 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 1lbdA1 LYS 440 HD3 0.00 0.07 0.02 -0.04 1.68 1.73 1lbdA1 LYS 440 HE2 0.11 -0.01 -0.02 -0.04 2.99 3.03 1lbdA1 LYS 440 HE3 0.18 -0.01 -0.03 -0.04 2.99 3.08 1lbdA1 LEU 441 H -0.28 0.35 -0.11 -0.55 8.37 7.79 1lbdA1 LEU 441 HA -0.35 0.06 0.44 -0.75 4.35 3.75 1lbdA1 LEU 441 HB2 -0.50 0.18 0.29 -0.04 1.64 1.57 1lbdA1 LEU 441 HB3 -0.33 -0.01 -0.01 -0.04 1.64 1.25 1lbdA1 LEU 441 HG -1.46 0.05 0.02 -0.04 1.64 0.21 1lbdA1 LEU 441 HD13 -0.65 -0.01 -0.05 -0.04 0.93 0.18 1lbdA1 LEU 441 HD23 -0.21 -0.01 -0.01 -0.04 0.89 0.62 1lbdA1 ILE 442 H -0.20 0.33 -0.03 -0.55 8.25 7.81 1lbdA1 ILE 442 HA -0.13 0.05 0.35 -0.75 4.18 3.69 1lbdA1 ILE 442 HB -0.11 0.23 0.16 -0.04 1.89 2.12 1lbdA1 ILE 442 HG12 -0.09 -0.02 0.04 -0.04 1.49 1.38 1lbdA1 ILE 442 HG13 -0.11 -0.04 -0.01 -0.04 1.21 1.00 1lbdA1 ILE 442 HG23 -0.16 0.00 -0.06 -0.04 0.93 0.67 1lbdA1 ILE 442 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 1lbdA1 GLY 443 H -0.20 0.07 -0.86 -0.55 8.43 6.90 1lbdA1 GLY 443 HA2 -0.16 0.12 0.74 -0.51 4.01 4.20 1lbdA1 GLY 443 HA3 -0.26 0.12 0.21 -0.51 4.01 3.57 1lbdA1 ASP 444 H -0.13 0.31 -0.23 -0.55 8.40 7.81 1lbdA1 ASP 444 HA -0.05 0.11 0.57 -0.75 4.63 4.50 1lbdA1 ASP 444 HB2 -0.09 0.13 0.13 -0.04 2.71 2.83 1lbdA1 ASP 444 HB3 -0.11 0.04 0.20 -0.04 2.70 2.79 1lbdA1 THR 445 H -0.07 0.18 -0.04 -0.55 8.28 7.80 1lbdA1 THR 445 HA -0.02 0.06 0.29 -0.75 4.39 3.97 1lbdA1 THR 445 HB -0.03 0.06 0.02 -0.04 4.32 4.33 1lbdA1 THR 445 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1lbdA1 PRO 446 HA -0.01 0.09 0.39 -0.51 4.44 4.40 1lbdA1 PRO 446 HB2 -0.08 -0.02 0.11 -0.04 2.28 2.24 1lbdA1 PRO 446 HB3 -0.07 0.06 0.09 -0.04 2.02 2.06 1lbdA1 PRO 446 HG2 -0.10 0.24 0.13 -0.04 2.03 2.26 1lbdA1 PRO 446 HG3 -0.06 0.01 -0.01 -0.04 2.03 1.94 1lbdA1 PRO 446 HD2 -0.08 -0.05 -0.24 -0.04 3.68 3.26 1lbdA1 PRO 446 HD3 -0.05 0.10 -0.01 -0.04 3.65 3.64 1lbdA1 ILE 447 H -0.04 0.31 -0.32 -0.55 8.25 7.64 1lbdA1 ILE 447 HA 0.05 -0.05 0.29 -0.75 4.18 3.71 1lbdA1 ILE 447 HB -0.00 0.24 0.09 -0.04 1.89 2.18 1lbdA1 ILE 447 HG12 -0.04 -0.11 0.06 -0.04 1.49 1.36 1lbdA1 ILE 447 HG13 -0.06 -0.08 0.10 -0.04 1.21 1.12 1lbdA1 ILE 447 HG23 0.05 -0.03 0.03 -0.04 0.93 0.95 1lbdA1 ILE 447 HD13 -0.02 0.03 0.06 -0.04 0.88 0.91 1lbdA1 ASP 448 H 0.01 0.22 -0.56 -0.55 8.40 7.52 1lbdA1 ASP 448 HA 0.04 0.08 0.87 -0.75 4.63 4.86 1lbdA1 ASP 448 HB2 0.00 0.02 0.17 -0.04 2.71 2.87 1lbdA1 ASP 448 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 1lbdA1 THR 449 H 0.04 0.63 0.18 -0.55 8.28 8.58 1lbdA1 THR 449 HA 0.03 0.01 0.42 -0.75 4.39 4.10 1lbdA1 THR 449 HB 0.03 -0.02 0.14 -0.04 4.32 4.44 1lbdA1 THR 449 HG23 0.02 0.03 0.06 -0.04 1.22 1.28 1lbdA1 PHE 450 H 0.18 0.42 -0.21 -0.55 8.34 8.18 1lbdA1 PHE 450 HA -0.01 0.15 0.46 -0.75 4.62 4.47 1lbdA1 PHE 450 HB2 -0.01 0.05 0.08 -0.04 3.15 3.23 1lbdA1 PHE 450 HB3 -0.01 0.04 0.04 -0.04 3.06 3.09 1lbdA1 PHE 450 HD2 -0.01 0.19 0.08 -0.04 7.28 7.51 1lbdA1 PHE 450 HE2 -0.00 -0.03 0.01 -0.04 7.38 7.31 1lbdA1 PHE 450 HZ -0.00 -0.03 0.01 -0.04 7.32 7.26 1lbdA1 LEU 451 H 0.08 0.35 -0.24 -0.55 8.37 8.01 1lbdA1 LEU 451 HA -0.22 0.03 0.61 -0.75 4.35 4.01 1lbdA1 LEU 451 HB2 0.02 0.15 0.16 -0.04 1.64 1.93 1lbdA1 LEU 451 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.58 1lbdA1 LEU 451 HG 0.15 0.07 0.10 -0.04 1.64 1.93 1lbdA1 LEU 451 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 1lbdA1 LEU 451 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 1lbdA1 MET 452 H -0.01 0.33 -0.32 -0.55 8.47 7.92 1lbdA1 MET 452 HA -0.03 0.00 0.32 -0.75 4.52 4.06 1lbdA1 MET 452 HB2 -0.00 0.22 0.24 -0.04 2.15 2.57 1lbdA1 MET 452 HB3 -0.01 -0.03 0.03 -0.04 2.03 1.97 1lbdA1 MET 452 HG2 -0.00 -0.07 0.02 -0.04 2.63 2.53 1lbdA1 MET 452 HG3 0.01 0.37 0.07 -0.04 2.56 2.96 1lbdA1 MET 452 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.95 1lbdA1 GLU 453 H -0.05 0.46 -0.11 -0.55 8.60 8.35 1lbdA1 GLU 453 HA -0.04 0.05 0.27 -0.75 4.29 3.82 1lbdA1 GLU 453 HB2 -0.03 0.09 0.16 -0.04 2.09 2.27 1lbdA1 GLU 453 HB3 -0.14 0.06 0.16 -0.04 1.99 2.03 1lbdA1 GLU 453 HG2 -0.04 -0.01 -0.06 -0.04 2.34 2.19 1lbdA1 GLU 453 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1lbdA1 MET 454 H -0.27 0.39 -0.19 -0.55 8.47 7.85 1lbdA1 MET 454 HA -0.14 -0.02 0.26 -0.75 4.52 3.87 1lbdA1 MET 454 HB2 -0.29 0.04 0.21 -0.04 2.15 2.07 1lbdA1 MET 454 HB3 -0.16 -0.05 -0.00 -0.04 2.03 1.78 1lbdA1 MET 454 HG2 -0.21 -0.05 0.05 -0.04 2.63 2.38 1lbdA1 MET 454 HG3 -0.57 0.06 0.09 -0.04 2.56 2.10 1lbdA1 MET 454 HE3 -0.06 -0.01 0.00 -0.04 2.10 1.99 1lbdA1 LEU 455 H -0.09 0.88 -0.07 -0.55 8.37 8.54 1lbdA1 LEU 455 HA -0.04 -0.05 0.48 -0.75 4.35 3.99 1lbdA1 LEU 455 HB2 -0.04 0.21 0.13 -0.04 1.64 1.90 1lbdA1 LEU 455 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 1lbdA1 LEU 455 HG -0.02 -0.06 0.02 -0.04 1.64 1.54 1lbdA1 LEU 455 HD13 -0.01 -0.02 0.12 -0.04 0.93 0.99 1lbdA1 LEU 455 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1lbdA1 GLU 456 H -0.04 0.51 -0.69 -0.55 8.60 7.83 1lbdA1 GLU 456 HA 0.00 0.00 0.75 -0.75 4.29 4.29 1lbdA1 GLU 456 HB2 -0.01 -0.10 -0.01 -0.04 2.09 1.93 1lbdA1 GLU 456 HB3 -0.02 0.10 0.09 -0.04 1.99 2.12 1lbdA1 GLU 456 HG2 -0.01 -0.04 0.12 -0.04 2.34 2.37 1lbdA1 GLU 456 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.29 1lbdA1 ALA 457 H 0.01 0.39 -0.10 -0.55 8.40 8.15 1lbdA1 ALA 457 HA -0.00 0.07 0.71 -0.75 4.34 4.36 1lbdA1 ALA 457 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1lbdA1 PRO 458 HA 0.02 0.00 0.49 -0.51 4.44 4.43 1lbdA1 PRO 458 HB2 0.00 0.07 -0.07 -0.04 2.28 2.24 1lbdA1 PRO 458 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.05 1lbdA1 PRO 458 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 1lbdA1 PRO 458 HG3 -0.00 0.01 0.03 -0.04 2.03 2.04 1lbdA1 PRO 458 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 1lbdA1 PRO 458 HD3 -0.00 0.11 0.14 -0.04 3.65 3.86 1lbdA1 HIS 459 H 0.07 0.07 0.17 -0.55 8.41 8.17 1lbdA1 HIS 459 HA -0.01 0.04 0.42 -0.75 4.63 4.32 1lbdA1 HIS 459 HB2 -0.01 -0.01 0.18 -0.04 3.26 3.38 1lbdA1 HIS 459 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.11 1lbdA1 HIS 459 HD2 -0.01 0.12 0.07 -0.04 6.97 7.10 1lbdA1 HIS 459 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.71 1lbdA1 GLN 460 H 0.03 0.12 0.25 -0.55 8.47 8.33 1lbdA1 GLN 460 HA 0.03 0.17 0.66 -0.75 4.36 4.47 1lbdA1 GLN 460 HB2 0.01 0.10 0.13 -0.04 2.15 2.35 1lbdA1 GLN 460 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1lbdA1 GLN 460 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 1lbdA1 GLN 460 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 1lbdA1 GLN 460 HE21 0.01 -0.03 0.03 -0.04 6.97 6.93 1lbdA1 GLN 460 HE22 0.01 -0.03 0.06 -0.04 7.69 7.69 1lbdA1 MET 461 H 0.01 -0.04 -0.01 -0.55 8.47 7.88 1lbdA1 MET 461 HA -0.01 0.03 0.25 -0.75 4.52 4.04 1lbdA1 MET 461 HB2 0.01 -0.19 0.18 -0.04 2.15 2.11 1lbdA1 MET 461 HB3 0.02 -0.01 0.03 -0.04 2.03 2.02 1lbdA1 MET 461 HG2 0.03 -0.04 -0.10 -0.04 2.63 2.47 1lbdA1 MET 461 HG3 0.03 0.05 -0.69 -0.04 2.56 1.91 1lbdA1 MET 461 HE3 0.01 -0.03 -0.01 -0.04 2.10 2.02 1lbdA1 THR 462 H 0.00 0.07 0.05 -0.55 8.28 7.85 1lbdA1 THR 462 HA 0.00 0.02 0.19 -0.75 4.39 3.85 1lbdA1 THR 462 HB 0.00 0.27 0.05 -0.04 4.32 4.60 1lbdA1 THR 462 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20