============================================================================= 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. PHE 78 1.000 1.671 -4.862 10.781 -99.200 -91.000 PHE 88 1.000 -1.005 19.114 -9.292 -99.200 -91.000 TYR 97 0.840 8.599 18.132 -2.594 -99.200 -91.000 PHE 103 1.000 9.258 3.821 12.055 -99.200 -91.000 TYR 105 0.840 6.325 -1.008 19.906 -99.200 -91.000 PHE 113 1.000 7.741 1.898 17.492 -99.200 -91.000 PHE 114 1.000 10.036 8.243 15.202 -99.200 -91.000 TYR 116 0.840 11.847 11.473 10.389 -99.200 -91.000 TYR 118 0.840 13.886 15.702 5.905 -99.200 -91.000 TYR 126 0.840 6.963 19.770 10.924 -99.200 -91.000 TYR 127 0.840 12.138 13.701 16.674 -99.200 -91.000 TYR 134 0.840 11.480 16.236 20.310 -99.200 -91.000 TYR 149 0.840 -12.020 35.912 12.504 -99.200 -91.000 TYR 155 0.840 -6.573 18.841 2.011 -99.200 -91.000 TYR 156 0.840 -10.612 19.850 -1.805 -99.200 -91.000 PHE 161 1.000 -16.906 25.444 6.423 -99.200 -91.000 PHE 163 1.000 -12.855 27.010 9.612 -99.200 -91.000 PHE 169 1.000 -0.295 25.709 3.084 -99.200 -91.000 PHE 178 1.000 2.740 23.348 6.888 -99.200 -91.000 PHE 179 1.000 -3.864 20.842 15.329 -99.200 -91.000 PHE 184 1.000 -1.686 26.831 8.285 -99.200 -91.000 PHE 187 1.000 -5.366 17.925 7.609 -99.200 -91.000 TYR 199 0.840 -0.720 5.100 1.728 -99.200 -91.000 PHE 206 1.000 3.145 8.585 17.931 -99.200 -91.000 PHE 228 1.000 0.012 1.673 10.957 -99.200 -91.000 HIS 244 0.900 -11.959 17.250 17.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lbyB1 MET 301 HA -0.00 -0.11 0.23 -0.75 4.52 3.88 1lbyB1 MET 301 HB2 0.06 0.00 0.01 -0.04 2.15 2.18 1lbyB1 MET 301 HB3 0.12 0.04 0.02 -0.04 2.03 2.16 1lbyB1 MET 301 HG2 0.27 0.01 -0.45 -0.04 2.63 2.42 1lbyB1 MET 301 HG3 0.03 -0.13 -0.14 -0.04 2.56 2.27 1lbyB1 MET 301 HE3 0.14 0.02 -0.10 -0.04 2.10 2.12 1lbyB1 ASP 302 H -0.03 0.05 0.15 -0.55 8.40 8.02 1lbyB1 ASP 302 HA -0.04 0.26 0.73 -0.75 4.63 4.83 1lbyB1 ASP 302 HB2 -0.03 0.16 0.08 -0.04 2.71 2.88 1lbyB1 ASP 302 HB3 -0.04 -0.31 0.06 -0.04 2.70 2.37 1lbyB1 GLU 303 H 0.09 0.27 0.20 -0.55 8.60 8.61 1lbyB1 GLU 303 HA 0.17 0.13 0.48 -0.75 4.29 4.32 1lbyB1 GLU 303 HB2 0.14 -0.03 0.18 -0.04 2.09 2.34 1lbyB1 GLU 303 HB3 0.24 0.01 0.12 -0.04 1.99 2.31 1lbyB1 GLU 303 HG2 0.51 0.33 0.24 -0.04 2.34 3.39 1lbyB1 GLU 303 HG3 0.28 -0.02 0.20 -0.04 2.34 2.77 1lbyB1 ARG 304 H -0.02 0.07 -0.26 -0.55 8.46 7.71 1lbyB1 ARG 304 HA -0.11 0.15 0.55 -0.75 4.34 4.17 1lbyB1 ARG 304 HB2 -0.02 0.04 0.05 -0.04 1.90 1.92 1lbyB1 ARG 304 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.71 1lbyB1 ARG 304 HG2 -0.07 0.01 -0.21 -0.04 1.67 1.36 1lbyB1 ARG 304 HG3 -0.08 -0.01 0.09 -0.04 1.67 1.63 1lbyB1 ARG 304 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.14 1lbyB1 ARG 304 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 1lbyB1 ASP 305 H -0.10 0.07 -0.23 -0.55 8.40 7.59 1lbyB1 ASP 305 HA -0.13 0.12 0.56 -0.75 4.63 4.42 1lbyB1 ASP 305 HB2 -0.08 0.06 0.24 -0.04 2.71 2.89 1lbyB1 ASP 305 HB3 -0.08 0.07 0.01 -0.04 2.70 2.65 1lbyB1 ALA 306 H -0.34 0.73 0.00 -0.55 8.40 8.24 1lbyB1 ALA 306 HA -0.79 0.01 0.22 -0.75 4.34 3.03 1lbyB1 ALA 306 HB3 -1.58 0.03 -0.04 -0.04 1.41 -0.22 1lbyB1 LEU 307 H -0.81 0.34 -0.40 -0.55 8.37 6.95 1lbyB1 LEU 307 HA -0.58 0.03 0.40 -0.75 4.35 3.45 1lbyB1 LEU 307 HB2 -0.30 0.02 0.04 -0.04 1.64 1.36 1lbyB1 LEU 307 HB3 -0.34 0.08 0.06 -0.04 1.64 1.40 1lbyB1 LEU 307 HG -0.21 -0.00 -0.42 -0.04 1.64 0.97 1lbyB1 LEU 307 HD13 -0.36 -0.01 -0.06 -0.04 0.93 0.45 1lbyB1 LEU 307 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.54 1lbyB1 ARG 308 H -0.29 0.37 -0.23 -0.55 8.46 7.76 1lbyB1 ARG 308 HA -0.16 0.04 0.44 -0.75 4.34 3.91 1lbyB1 ARG 308 HB2 -0.12 -0.01 0.09 -0.04 1.90 1.83 1lbyB1 ARG 308 HB3 -0.15 0.12 0.21 -0.04 1.80 1.95 1lbyB1 ARG 308 HG2 -0.10 0.02 -0.42 -0.04 1.67 1.12 1lbyB1 ARG 308 HG3 -0.08 -0.03 -0.03 -0.04 1.67 1.49 1lbyB1 ARG 308 HD2 -0.06 -0.00 -0.04 -0.04 3.22 3.08 1lbyB1 ARG 308 HD3 -0.08 -0.00 0.00 -0.04 3.22 3.11 1lbyB1 ILE 309 H -0.22 0.62 -0.12 -0.55 8.25 7.97 1lbyB1 ILE 309 HA -0.09 0.04 0.40 -0.75 4.18 3.78 1lbyB1 ILE 309 HB -0.11 0.10 0.08 -0.04 1.89 1.91 1lbyB1 ILE 309 HG12 -0.13 0.21 -0.12 -0.04 1.49 1.40 1lbyB1 ILE 309 HG13 0.00 -0.04 -0.15 -0.04 1.21 0.99 1lbyB1 ILE 309 HG23 0.07 -0.01 -0.22 -0.04 0.93 0.73 1lbyB1 ILE 309 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.71 1lbyB1 SER 310 H -0.27 0.71 -0.12 -0.55 8.46 8.24 1lbyB1 SER 310 HA -0.21 -0.06 0.28 -0.75 4.49 3.74 1lbyB1 SER 310 HB2 -0.86 0.10 0.07 -0.04 3.95 3.22 1lbyB1 SER 310 HB3 -1.26 -0.09 -0.02 -0.04 3.93 2.52 1lbyB1 ARG 311 H -0.30 0.51 -0.45 -0.55 8.46 7.67 1lbyB1 ARG 311 HA -0.14 -0.03 0.37 -0.75 4.34 3.78 1lbyB1 ARG 311 HB2 -0.12 0.09 0.16 -0.04 1.90 1.98 1lbyB1 ARG 311 HB3 -0.07 -0.05 -0.02 -0.04 1.80 1.61 1lbyB1 ARG 311 HG2 0.08 -0.10 -0.04 -0.04 1.67 1.57 1lbyB1 ARG 311 HG3 -0.13 0.41 0.03 -0.04 1.67 1.95 1lbyB1 ARG 311 HD2 -0.07 -0.02 -0.09 -0.04 3.22 2.99 1lbyB1 ARG 311 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1lbyB1 GLU 312 H -0.12 0.66 -0.01 -0.55 8.60 8.58 1lbyB1 GLU 312 HA -0.07 -0.01 0.40 -0.75 4.29 3.86 1lbyB1 GLU 312 HB2 -0.07 0.09 0.17 -0.04 2.09 2.25 1lbyB1 GLU 312 HB3 -0.05 -0.05 0.01 -0.04 1.99 1.86 1lbyB1 GLU 312 HG2 -0.06 -0.06 0.05 -0.04 2.34 2.24 1lbyB1 GLU 312 HG3 -0.08 0.25 0.10 -0.04 2.34 2.57 1lbyB1 ILE 313 H -0.10 0.55 -0.20 -0.55 8.25 7.95 1lbyB1 ILE 313 HA -0.04 0.05 0.25 -0.75 4.18 3.69 1lbyB1 ILE 313 HB -0.07 0.11 0.07 -0.04 1.89 1.95 1lbyB1 ILE 313 HG12 -0.04 0.02 0.11 -0.04 1.49 1.54 1lbyB1 ILE 313 HG13 -0.05 0.08 0.02 -0.04 1.21 1.21 1lbyB1 ILE 313 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.66 1lbyB1 ILE 313 HD13 -0.03 -0.03 -0.15 -0.04 0.88 0.62 1lbyB1 ALA 314 H -0.12 0.62 -0.11 -0.55 8.40 8.23 1lbyB1 ALA 314 HA -0.05 -0.04 0.40 -0.75 4.34 3.90 1lbyB1 ALA 314 HB3 -0.47 0.03 0.05 -0.04 1.41 0.97 1lbyB1 GLY 315 H -0.14 0.56 -0.19 -0.55 8.43 8.11 1lbyB1 GLY 315 HA2 -0.06 0.03 0.45 -0.51 4.01 3.91 1lbyB1 GLY 315 HA3 -0.06 0.08 0.30 -0.51 4.01 3.82 1lbyB1 GLU 316 H -0.04 0.66 0.00 -0.55 8.60 8.67 1lbyB1 GLU 316 HA -0.01 0.02 0.52 -0.75 4.29 4.07 1lbyB1 GLU 316 HB2 -0.03 0.08 0.11 -0.04 2.09 2.22 1lbyB1 GLU 316 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 1lbyB1 GLU 316 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 1lbyB1 GLU 316 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.28 1lbyB1 VAL 317 H -0.01 1.02 -0.02 -0.55 8.24 8.68 1lbyB1 VAL 317 HA 0.03 -0.01 0.46 -0.75 4.13 3.85 1lbyB1 VAL 317 HB 0.04 0.06 0.12 -0.04 2.12 2.30 1lbyB1 VAL 317 HG13 0.08 -0.04 -0.01 -0.04 0.97 0.96 1lbyB1 VAL 317 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 1lbyB1 ARG 318 H 0.03 0.47 -0.39 -0.55 8.46 8.02 1lbyB1 ARG 318 HA 0.14 -0.00 0.56 -0.75 4.34 4.27 1lbyB1 ARG 318 HB2 0.12 0.29 0.17 -0.04 1.90 2.43 1lbyB1 ARG 318 HB3 0.09 0.02 0.07 -0.04 1.80 1.93 1lbyB1 ARG 318 HG2 0.17 0.05 0.15 -0.04 1.67 1.99 1lbyB1 ARG 318 HG3 0.39 -0.11 -0.01 -0.04 1.67 1.89 1lbyB1 ARG 318 HD2 0.19 -0.05 -0.08 -0.04 3.22 3.24 1lbyB1 ARG 318 HD3 0.11 -0.01 -0.13 -0.04 3.22 3.14 1lbyB1 LYS 319 H 0.03 0.54 -0.10 -0.55 8.42 8.34 1lbyB1 LYS 319 HA 0.04 0.03 0.43 -0.75 4.32 4.07 1lbyB1 LYS 319 HB2 0.02 -0.05 0.07 -0.04 1.87 1.88 1lbyB1 LYS 319 HB3 0.02 0.13 0.18 -0.04 1.79 2.07 1lbyB1 LYS 319 HG2 0.01 0.12 0.17 -0.04 1.46 1.72 1lbyB1 LYS 319 HG3 0.02 0.00 -0.21 -0.04 1.46 1.23 1lbyB1 LYS 319 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 1lbyB1 LYS 319 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 1lbyB1 LYS 319 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1lbyB1 LYS 319 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1lbyB1 ALA 320 H 0.03 0.49 -0.21 -0.55 8.40 8.17 1lbyB1 ALA 320 HA 0.02 -0.00 0.20 -0.75 4.34 3.80 1lbyB1 ALA 320 HB3 0.02 0.00 -0.02 -0.04 1.41 1.37 1lbyB1 ILE 321 H 0.06 0.44 -0.34 -0.55 8.25 7.86 1lbyB1 ILE 321 HA 0.03 -0.01 0.44 -0.75 4.18 3.89 1lbyB1 ILE 321 HB 0.13 0.13 0.14 -0.04 1.89 2.26 1lbyB1 ILE 321 HG12 0.07 0.21 0.10 -0.04 1.49 1.83 1lbyB1 ILE 321 HG13 0.12 -0.09 0.00 -0.04 1.21 1.21 1lbyB1 ILE 321 HG23 0.10 -0.04 -0.12 -0.04 0.93 0.83 1lbyB1 ILE 321 HD13 0.02 -0.06 -0.02 -0.04 0.88 0.78 1lbyB1 ALA 322 H 0.07 0.60 -0.07 -0.55 8.40 8.46 1lbyB1 ALA 322 HA 0.08 -0.02 0.29 -0.75 4.34 3.93 1lbyB1 ALA 322 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 1lbyB1 SER 323 H 0.03 0.30 -0.68 -0.55 8.46 7.57 1lbyB1 SER 323 HA 0.02 0.10 0.65 -0.75 4.49 4.51 1lbyB1 SER 323 HB2 0.02 -0.10 0.10 -0.04 3.95 3.93 1lbyB1 SER 323 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1lbyB1 MET 324 H 0.02 0.62 -0.23 -0.55 8.47 8.34 1lbyB1 MET 324 HA 0.01 0.17 1.05 -0.75 4.52 5.00 1lbyB1 MET 324 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.14 1lbyB1 MET 324 HB3 -0.01 -0.10 -0.03 -0.04 2.03 1.85 1lbyB1 MET 324 HG2 0.00 -0.02 -0.10 -0.04 2.63 2.48 1lbyB1 MET 324 HG3 0.01 0.30 0.05 -0.04 2.56 2.88 1lbyB1 MET 324 HE3 -0.01 -0.02 -0.29 -0.04 2.10 1.73 1lbyB1 PRO 325 HA 0.00 0.16 0.52 -0.51 4.44 4.61 1lbyB1 PRO 325 HB2 -0.01 -0.27 0.06 -0.04 2.28 2.02 1lbyB1 PRO 325 HB3 -0.00 0.09 0.15 -0.04 2.02 2.21 1lbyB1 PRO 325 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1lbyB1 PRO 325 HG3 0.00 0.13 0.08 -0.04 2.03 2.20 1lbyB1 PRO 325 HD2 -0.00 0.00 0.22 -0.04 3.68 3.86 1lbyB1 PRO 325 HD3 0.00 0.39 0.25 -0.04 3.65 4.25 1lbyB1 LEU 326 H -0.01 0.20 0.17 -0.55 8.37 8.19 1lbyB1 LEU 326 HA -0.03 0.15 0.47 -0.75 4.35 4.18 1lbyB1 LEU 326 HB2 -0.02 -0.07 0.09 -0.04 1.64 1.60 1lbyB1 LEU 326 HB3 -0.04 0.14 0.00 -0.04 1.64 1.70 1lbyB1 LEU 326 HG -0.00 -0.02 0.03 -0.04 1.64 1.60 1lbyB1 LEU 326 HD13 -0.02 0.02 -0.24 -0.04 0.93 0.65 1lbyB1 LEU 326 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1lbyB1 ARG 327 H -0.01 0.06 -0.18 -0.55 8.46 7.77 1lbyB1 ARG 327 HA -0.02 0.09 0.37 -0.75 4.34 4.02 1lbyB1 ARG 327 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 1lbyB1 ARG 327 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 1lbyB1 ARG 327 HG2 -0.01 0.03 -0.22 -0.04 1.67 1.44 1lbyB1 ARG 327 HG3 -0.01 0.01 -0.00 -0.04 1.67 1.63 1lbyB1 ARG 327 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 1lbyB1 ARG 327 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 1lbyB1 GLU 328 H -0.01 0.12 -0.29 -0.55 8.60 7.87 1lbyB1 GLU 328 HA -0.01 0.08 0.45 -0.75 4.29 4.06 1lbyB1 GLU 328 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 1lbyB1 GLU 328 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1lbyB1 GLU 328 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 1lbyB1 GLU 328 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1lbyB1 ARG 329 H -0.02 0.41 -0.34 -0.55 8.46 7.95 1lbyB1 ARG 329 HA -0.03 -0.05 0.43 -0.75 4.34 3.94 1lbyB1 ARG 329 HB2 -0.05 0.16 0.21 -0.04 1.90 2.18 1lbyB1 ARG 329 HB3 -0.07 -0.13 -0.07 -0.04 1.80 1.49 1lbyB1 ARG 329 HG2 -0.03 -0.12 -0.06 -0.04 1.67 1.42 1lbyB1 ARG 329 HG3 -0.02 0.30 -0.22 -0.04 1.67 1.68 1lbyB1 ARG 329 HD2 -0.06 0.06 -0.07 -0.04 3.22 3.10 1lbyB1 ARG 329 HD3 -0.10 -0.18 -0.14 -0.04 3.22 2.76 1lbyB1 VAL 330 H -0.04 0.58 0.03 -0.55 8.24 8.26 1lbyB1 VAL 330 HA -0.04 -0.06 0.18 -0.75 4.13 3.46 1lbyB1 VAL 330 HB -0.07 0.13 0.19 -0.04 2.12 2.33 1lbyB1 VAL 330 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1lbyB1 VAL 330 HG23 -0.05 -0.03 0.11 -0.04 0.95 0.93 1lbyB1 LYS 331 H -0.02 0.20 -0.96 -0.55 8.42 7.08 1lbyB1 LYS 331 HA -0.01 0.03 0.55 -0.75 4.32 4.13 1lbyB1 LYS 331 HB2 -0.01 0.16 0.10 -0.04 1.87 2.07 1lbyB1 LYS 331 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.80 1lbyB1 LYS 331 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.38 1lbyB1 LYS 331 HG3 -0.01 0.22 0.05 -0.04 1.46 1.68 1lbyB1 LYS 331 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 1lbyB1 LYS 331 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1lbyB1 LYS 331 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1lbyB1 LYS 331 HE3 -0.01 0.12 -0.04 -0.04 2.99 3.02 1lbyB1 ASP 332 H -0.00 0.14 0.26 -0.55 8.40 8.26 1lbyB1 ASP 332 HA 0.00 0.04 0.52 -0.75 4.63 4.43 1lbyB1 ASP 332 HB2 0.00 -0.01 0.16 -0.04 2.71 2.82 1lbyB1 ASP 332 HB3 0.00 -0.01 -0.02 -0.04 2.70 2.64 1lbyB1 VAL 333 H -0.00 0.73 0.45 -0.55 8.24 8.87 1lbyB1 VAL 333 HA -0.00 0.24 0.95 -0.75 4.13 4.56 1lbyB1 VAL 333 HB -0.01 -0.03 0.09 -0.04 2.12 2.13 1lbyB1 VAL 333 HG13 -0.01 0.05 -0.20 -0.04 0.97 0.77 1lbyB1 VAL 333 HG23 -0.01 -0.03 -0.31 -0.04 0.95 0.57 1lbyB1 GLY 334 H -0.00 0.27 0.34 -0.55 8.43 8.49 1lbyB1 GLY 334 HA2 -0.00 0.09 0.28 -0.51 4.01 3.87 1lbyB1 GLY 334 HA3 -0.00 0.13 0.53 -0.51 4.01 4.16 1lbyB1 MET 335 H -0.00 0.23 0.16 -0.55 8.47 8.31 1lbyB1 MET 335 HA 0.00 0.08 0.84 -0.75 4.52 4.69 1lbyB1 MET 335 HB2 0.00 -0.02 0.04 -0.04 2.15 2.14 1lbyB1 MET 335 HB3 0.00 -0.01 0.16 -0.04 2.03 2.14 1lbyB1 MET 335 HG2 0.01 -0.02 -0.05 -0.04 2.63 2.53 1lbyB1 MET 335 HG3 0.01 0.33 -0.23 -0.04 2.56 2.63 1lbyB1 MET 335 HE3 0.01 0.04 -0.05 -0.04 2.10 2.07 1lbyB1 GLY 336 H 0.00 0.72 0.36 -0.55 8.43 8.96 1lbyB1 GLY 336 HA2 -0.01 0.17 0.59 -0.51 4.01 4.25 1lbyB1 GLY 336 HA3 -0.01 -0.05 0.40 -0.51 4.01 3.85 1lbyB1 LYS 337 H -0.02 0.36 0.22 -0.55 8.42 8.43 1lbyB1 LYS 337 HA 0.01 0.13 0.52 -0.75 4.32 4.23 1lbyB1 LYS 337 HB2 0.00 -0.07 -0.11 -0.04 1.87 1.66 1lbyB1 LYS 337 HB3 0.01 -0.00 0.07 -0.04 1.79 1.82 1lbyB1 LYS 337 HG2 -0.02 0.29 -0.10 -0.04 1.46 1.59 1lbyB1 LYS 337 HG3 -0.01 0.07 -0.55 -0.04 1.46 0.93 1lbyB1 LYS 337 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1lbyB1 LYS 337 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1lbyB1 LYS 337 HE2 -0.01 0.18 0.18 -0.04 2.99 3.30 1lbyB1 LYS 337 HE3 -0.01 -0.04 0.09 -0.04 2.99 2.99 1lbyB1 ASP 338 H 0.01 0.21 -0.12 -0.55 8.40 7.94 1lbyB1 ASP 338 HA 0.06 0.17 0.64 -0.75 4.63 4.76 1lbyB1 ASP 338 HB2 0.15 0.02 0.17 -0.04 2.71 3.01 1lbyB1 ASP 338 HB3 0.13 -0.01 0.16 -0.04 2.70 2.95 1lbyB1 GLY 339 H 0.02 0.46 -0.52 -0.55 8.43 7.85 1lbyB1 GLY 339 HA2 0.02 0.02 0.24 -0.51 4.01 3.78 1lbyB1 GLY 339 HA3 0.02 0.15 0.50 -0.51 4.01 4.17 1lbyB1 THR 340 H 0.02 0.06 -0.15 -0.55 8.28 7.66 1lbyB1 THR 340 HA 0.02 0.22 0.79 -0.75 4.39 4.67 1lbyB1 THR 340 HB 0.03 0.05 0.04 -0.04 4.32 4.40 1lbyB1 THR 340 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 1lbyB1 PRO 341 HA 0.01 0.20 0.74 -0.51 4.44 4.88 1lbyB1 PRO 341 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 1lbyB1 PRO 341 HB3 0.02 0.06 0.13 -0.04 2.02 2.18 1lbyB1 PRO 341 HG2 0.03 -0.04 0.10 -0.04 2.03 2.08 1lbyB1 PRO 341 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 1lbyB1 PRO 341 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 1lbyB1 PRO 341 HD3 0.02 0.19 0.20 -0.04 3.65 4.02 1lbyB1 THR 342 H 0.00 0.47 0.21 -0.55 8.28 8.41 1lbyB1 THR 342 HA -0.01 0.08 0.90 -0.75 4.39 4.60 1lbyB1 THR 342 HB -0.01 -0.01 -0.03 -0.04 4.32 4.23 1lbyB1 THR 342 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.02 1lbyB1 LYS 343 H -0.00 0.06 0.13 -0.55 8.42 8.05 1lbyB1 LYS 343 HA -0.00 0.26 0.72 -0.75 4.32 4.54 1lbyB1 LYS 343 HB2 -0.01 -0.18 0.02 -0.04 1.87 1.66 1lbyB1 LYS 343 HB3 -0.01 0.26 -0.01 -0.04 1.79 1.98 1lbyB1 LYS 343 HG2 0.01 0.02 -0.25 -0.04 1.46 1.19 1lbyB1 LYS 343 HG3 0.02 -0.05 -0.09 -0.04 1.46 1.30 1lbyB1 LYS 343 HD2 -0.00 -0.08 -0.10 -0.04 1.69 1.47 1lbyB1 LYS 343 HD3 -0.01 0.22 -0.14 -0.04 1.68 1.72 1lbyB1 LYS 343 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.89 1lbyB1 LYS 343 HE3 0.06 -0.09 -0.04 -0.04 2.99 2.88 1lbyB1 ALA 344 H -0.01 0.73 0.24 -0.55 8.40 8.81 1lbyB1 ALA 344 HA -0.01 -0.04 0.38 -0.75 4.34 3.91 1lbyB1 ALA 344 HB3 -0.01 0.08 0.19 -0.04 1.41 1.64 1lbyB1 ALA 345 H -0.03 0.41 -0.09 -0.55 8.40 8.15 1lbyB1 ALA 345 HA -0.02 0.14 0.38 -0.75 4.34 4.08 1lbyB1 ALA 345 HB3 -0.06 -0.00 -0.03 -0.04 1.41 1.28 1lbyB1 ASP 346 H -0.02 0.24 -0.48 -0.55 8.40 7.59 1lbyB1 ASP 346 HA -0.02 0.03 0.41 -0.75 4.63 4.30 1lbyB1 ASP 346 HB2 -0.02 0.25 0.21 -0.04 2.71 3.11 1lbyB1 ASP 346 HB3 -0.03 -0.06 0.04 -0.04 2.70 2.61 1lbyB1 ARG 347 H -0.02 0.45 -0.06 -0.55 8.46 8.28 1lbyB1 ARG 347 HA -0.02 -0.02 0.53 -0.75 4.34 4.07 1lbyB1 ARG 347 HB2 -0.02 0.06 0.04 -0.04 1.90 1.94 1lbyB1 ARG 347 HB3 -0.01 0.11 -0.05 -0.04 1.80 1.80 1lbyB1 ARG 347 HG2 -0.02 0.09 -0.06 -0.04 1.67 1.65 1lbyB1 ARG 347 HG3 -0.02 -0.08 0.02 -0.04 1.67 1.55 1lbyB1 ARG 347 HD2 -0.03 -0.11 -0.10 -0.04 3.22 2.94 1lbyB1 ARG 347 HD3 -0.02 -0.04 -0.11 -0.04 3.22 3.01 1lbyB1 VAL 348 H -0.01 0.53 -0.04 -0.55 8.24 8.17 1lbyB1 VAL 348 HA -0.01 0.04 0.41 -0.75 4.13 3.83 1lbyB1 VAL 348 HB -0.00 0.02 0.08 -0.04 2.12 2.17 1lbyB1 VAL 348 HG13 0.00 0.02 -0.21 -0.04 0.97 0.75 1lbyB1 VAL 348 HG23 -0.01 0.03 0.03 -0.04 0.95 0.97 1lbyB1 ALA 349 H 0.00 0.39 -0.24 -0.55 8.40 8.00 1lbyB1 ALA 349 HA 0.01 0.07 0.48 -0.75 4.34 4.15 1lbyB1 ALA 349 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 1lbyB1 GLU 350 H -0.02 0.51 -0.14 -0.55 8.60 8.40 1lbyB1 GLU 350 HA -0.03 -0.04 0.39 -0.75 4.29 3.86 1lbyB1 GLU 350 HB2 -0.04 0.13 0.21 -0.04 2.09 2.35 1lbyB1 GLU 350 HB3 -0.04 0.06 0.13 -0.04 1.99 2.10 1lbyB1 GLU 350 HG2 -0.05 0.01 0.03 -0.04 2.34 2.28 1lbyB1 GLU 350 HG3 -0.08 -0.07 0.09 -0.04 2.34 2.24 1lbyB1 ASP 351 H -0.02 1.13 0.05 -0.55 8.40 9.01 1lbyB1 ASP 351 HA -0.02 -0.06 0.40 -0.75 4.63 4.20 1lbyB1 ASP 351 HB2 -0.01 0.16 0.11 -0.04 2.71 2.92 1lbyB1 ASP 351 HB3 -0.01 -0.03 -0.04 -0.04 2.70 2.58 1lbyB1 ALA 352 H -0.01 0.43 -0.43 -0.55 8.40 7.84 1lbyB1 ALA 352 HA -0.01 0.04 0.34 -0.75 4.34 3.96 1lbyB1 ALA 352 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 1lbyB1 ALA 353 H -0.02 0.50 -0.08 -0.55 8.40 8.26 1lbyB1 ALA 353 HA -0.03 0.06 0.61 -0.75 4.34 4.23 1lbyB1 ALA 353 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.41 1lbyB1 LEU 354 H -0.03 0.72 0.08 -0.55 8.37 8.58 1lbyB1 LEU 354 HA -0.04 -0.06 0.35 -0.75 4.35 3.85 1lbyB1 LEU 354 HB2 -0.03 0.14 0.10 -0.04 1.64 1.81 1lbyB1 LEU 354 HB3 -0.03 0.00 -0.04 -0.04 1.64 1.53 1lbyB1 LEU 354 HG -0.05 0.04 0.03 -0.04 1.64 1.62 1lbyB1 LEU 354 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1lbyB1 LEU 354 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1lbyB1 GLU 355 H -0.02 0.52 -0.44 -0.55 8.60 8.11 1lbyB1 GLU 355 HA -0.02 -0.02 0.34 -0.75 4.29 3.83 1lbyB1 GLU 355 HB2 -0.02 0.19 0.07 -0.04 2.09 2.29 1lbyB1 GLU 355 HB3 -0.02 -0.06 -0.04 -0.04 1.99 1.83 1lbyB1 GLU 355 HG2 -0.02 -0.09 0.03 -0.04 2.34 2.22 1lbyB1 GLU 355 HG3 -0.02 0.19 0.09 -0.04 2.34 2.57 1lbyB1 ILE 356 H -0.03 0.55 -0.41 -0.55 8.25 7.82 1lbyB1 ILE 356 HA -0.02 0.16 0.85 -0.75 4.18 4.41 1lbyB1 ILE 356 HB -0.03 0.10 0.16 -0.04 1.89 2.08 1lbyB1 ILE 356 HG12 -0.03 -0.05 -0.03 -0.04 1.49 1.33 1lbyB1 ILE 356 HG13 -0.03 0.02 -0.14 -0.04 1.21 1.02 1lbyB1 ILE 356 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1lbyB1 ILE 356 HD13 -0.03 0.05 -0.07 -0.04 0.88 0.78 1lbyB1 LEU 357 H -0.03 0.51 0.11 -0.55 8.37 8.41 1lbyB1 LEU 357 HA -0.02 -0.01 0.29 -0.75 4.35 3.86 1lbyB1 LEU 357 HB2 -0.05 0.01 0.02 -0.04 1.64 1.58 1lbyB1 LEU 357 HB3 -0.05 -0.00 -0.07 -0.04 1.64 1.48 1lbyB1 LEU 357 HG -0.05 0.03 -0.08 -0.04 1.64 1.51 1lbyB1 LEU 357 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.60 1lbyB1 LEU 357 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.68 1lbyB1 ARG 358 H -0.03 0.58 -0.43 -0.55 8.46 8.04 1lbyB1 ARG 358 HA -0.03 0.01 0.39 -0.75 4.34 3.96 1lbyB1 ARG 358 HB2 -0.02 -0.10 0.05 -0.04 1.90 1.78 1lbyB1 ARG 358 HB3 -0.02 0.27 0.02 -0.04 1.80 2.03 1lbyB1 ARG 358 HG2 -0.02 0.09 -0.54 -0.04 1.67 1.16 1lbyB1 ARG 358 HG3 -0.02 -0.08 -0.14 -0.04 1.67 1.39 1lbyB1 ARG 358 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 1lbyB1 ARG 358 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1lbyB1 LYS 359 H -0.02 0.69 -0.39 -0.55 8.42 8.14 1lbyB1 LYS 359 HA -0.02 0.08 0.66 -0.75 4.32 4.29 1lbyB1 LYS 359 HB2 -0.02 -0.05 -0.02 -0.04 1.87 1.74 1lbyB1 LYS 359 HB3 -0.02 -0.08 0.13 -0.04 1.79 1.78 1lbyB1 LYS 359 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.38 1lbyB1 LYS 359 HG3 -0.02 0.05 0.09 -0.04 1.46 1.54 1lbyB1 LYS 359 HD2 -0.02 -0.07 0.06 -0.04 1.69 1.62 1lbyB1 LYS 359 HD3 -0.02 -0.01 0.24 -0.04 1.68 1.85 1lbyB1 LYS 359 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1lbyB1 LYS 359 HE3 -0.03 -0.08 -0.01 -0.04 2.99 2.84 1lbyB1 GLU 360 H -0.01 0.56 -0.27 -0.55 8.60 8.33 1lbyB1 GLU 360 HA 0.00 0.15 0.76 -0.75 4.29 4.45 1lbyB1 GLU 360 HB2 0.01 0.06 -0.06 -0.04 2.09 2.06 1lbyB1 GLU 360 HB3 0.03 -0.08 -0.02 -0.04 1.99 1.88 1lbyB1 GLU 360 HG2 0.00 0.07 -0.09 -0.04 2.34 2.28 1lbyB1 GLU 360 HG3 0.04 -0.08 -0.10 -0.04 2.34 2.16 1lbyB1 ARG 361 H 0.01 0.13 0.10 -0.55 8.46 8.15 1lbyB1 ARG 361 HA -0.01 0.16 0.65 -0.75 4.34 4.38 1lbyB1 ARG 361 HB2 -0.00 0.07 0.12 -0.04 1.90 2.05 1lbyB1 ARG 361 HB3 0.01 0.01 0.26 -0.04 1.80 2.04 1lbyB1 ARG 361 HG2 0.01 -0.05 0.17 -0.04 1.67 1.76 1lbyB1 ARG 361 HG3 -0.01 -0.11 -0.02 -0.04 1.67 1.49 1lbyB1 ARG 361 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 1lbyB1 ARG 361 HD3 -0.00 0.06 0.02 -0.04 3.22 3.25 1lbyB1 VAL 362 H -0.04 0.50 0.20 -0.55 8.24 8.35 1lbyB1 VAL 362 HA -0.07 0.11 0.91 -0.75 4.13 4.32 1lbyB1 VAL 362 HB -0.08 0.17 -0.06 -0.04 2.12 2.11 1lbyB1 VAL 362 HG13 0.05 -0.06 -0.38 -0.04 0.97 0.54 1lbyB1 VAL 362 HG23 -0.06 0.02 -0.28 -0.04 0.95 0.60 1lbyB1 THR 363 H -0.38 0.57 0.06 -0.55 8.28 7.98 1lbyB1 THR 363 HA -0.20 0.23 0.72 -0.75 4.39 4.38 1lbyB1 THR 363 HB -1.27 -0.06 -0.06 -0.04 4.32 2.89 1lbyB1 THR 363 HG23 -0.15 0.06 -0.24 -0.04 1.22 0.85 1lbyB1 VAL 364 H -0.11 0.62 0.18 -0.55 8.24 8.38 1lbyB1 VAL 364 HA -0.06 0.22 0.94 -0.75 4.13 4.48 1lbyB1 VAL 364 HB -0.06 -0.00 0.22 -0.04 2.12 2.24 1lbyB1 VAL 364 HG13 -0.07 -0.03 -0.21 -0.04 0.97 0.62 1lbyB1 VAL 364 HG23 -0.08 0.01 -0.12 -0.04 0.95 0.72 1lbyB1 VAL 365 H 0.06 0.65 0.21 -0.55 8.24 8.61 1lbyB1 VAL 365 HA 0.04 0.16 0.77 -0.75 4.13 4.35 1lbyB1 VAL 365 HB 0.16 0.14 -0.14 -0.04 2.12 2.24 1lbyB1 VAL 365 HG13 0.11 -0.04 -0.02 -0.04 0.97 0.97 1lbyB1 VAL 365 HG23 0.15 -0.04 -0.36 -0.04 0.95 0.66 1lbyB1 THR 366 H -0.05 0.67 -0.04 -0.55 8.28 8.30 1lbyB1 THR 366 HA -0.24 0.35 0.94 -0.75 4.39 4.69 1lbyB1 THR 366 HB -0.10 0.04 -0.08 -0.04 4.32 4.14 1lbyB1 THR 366 HG23 -0.08 0.09 0.00 -0.04 1.22 1.20 1lbyB1 GLU 367 H -0.47 0.31 0.31 -0.55 8.60 8.21 1lbyB1 GLU 367 HA -0.54 0.11 0.18 -0.75 4.29 3.29 1lbyB1 GLU 367 HB2 -1.01 0.04 0.21 -0.04 2.09 1.30 1lbyB1 GLU 367 HB3 -0.31 -0.04 0.20 -0.04 1.99 1.81 1lbyB1 GLU 367 HG2 -0.10 -0.02 -0.21 -0.04 2.34 1.97 1lbyB1 GLU 367 HG3 -0.08 0.04 0.07 -0.04 2.34 2.32 1lbyB1 GLU 368 H -0.15 0.07 0.00 -0.55 8.60 7.97 1lbyB1 GLU 368 HA -0.06 0.06 0.71 -0.75 4.29 4.26 1lbyB1 GLU 368 HB2 -0.06 0.03 0.07 -0.04 2.09 2.08 1lbyB1 GLU 368 HB3 -0.04 0.08 0.00 -0.04 1.99 1.99 1lbyB1 GLU 368 HG2 -0.08 -0.04 0.06 -0.04 2.34 2.23 1lbyB1 GLU 368 HG3 -0.04 0.04 -0.13 -0.04 2.34 2.17 1lbyB1 SER 369 H -0.07 0.03 -0.00 -0.55 8.46 7.87 1lbyB1 SER 369 HA -0.03 0.24 0.87 -0.75 4.49 4.82 1lbyB1 SER 369 HB2 -0.04 0.06 -0.07 -0.04 3.95 3.86 1lbyB1 SER 369 HB3 -0.03 0.07 0.08 -0.04 3.93 4.01 1lbyB1 GLY 370 H -0.06 0.09 -0.13 -0.55 8.43 7.78 1lbyB1 GLY 370 HA2 -0.01 0.07 0.30 -0.51 4.01 3.86 1lbyB1 GLY 370 HA3 -0.00 0.07 0.48 -0.51 4.01 4.04 1lbyB1 VAL 371 H 0.02 0.13 0.22 -0.55 8.24 8.05 1lbyB1 VAL 371 HA 0.01 0.55 0.93 -0.75 4.13 4.86 1lbyB1 VAL 371 HB 0.03 -0.00 0.21 -0.04 2.12 2.32 1lbyB1 VAL 371 HG13 0.05 0.02 -0.14 -0.04 0.97 0.85 1lbyB1 VAL 371 HG23 0.07 -0.04 0.08 -0.04 0.95 1.02 1lbyB1 LEU 372 H -0.03 0.46 0.38 -0.55 8.37 8.63 1lbyB1 LEU 372 HA -0.02 0.13 0.94 -0.75 4.35 4.64 1lbyB1 LEU 372 HB2 -0.04 -0.04 0.07 -0.04 1.64 1.59 1lbyB1 LEU 372 HB3 -0.03 0.01 0.05 -0.04 1.64 1.62 1lbyB1 LEU 372 HG -0.02 -0.04 -0.77 -0.04 1.64 0.77 1lbyB1 LEU 372 HD13 -0.04 -0.04 -0.09 -0.04 0.93 0.72 1lbyB1 LEU 372 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1lbyB1 GLY 373 H -0.03 0.12 0.18 -0.55 8.43 8.15 1lbyB1 GLY 373 HA2 -0.04 0.02 0.38 -0.51 4.01 3.86 1lbyB1 GLY 373 HA3 -0.07 0.27 0.79 -0.51 4.01 4.50 1lbyB1 GLU 374 H -0.05 0.14 0.10 -0.55 8.60 8.23 1lbyB1 GLU 374 HA -0.08 0.18 0.57 -0.75 4.29 4.20 1lbyB1 GLU 374 HB2 -0.01 0.01 0.20 -0.04 2.09 2.25 1lbyB1 GLU 374 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 1lbyB1 GLU 374 HG2 -0.02 -0.02 -0.20 -0.04 2.34 2.07 1lbyB1 GLU 374 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.24 1lbyB1 GLY 375 H -0.12 0.31 -0.61 -0.55 8.43 7.46 1lbyB1 GLY 375 HA2 -0.03 0.07 0.20 -0.51 4.01 3.74 1lbyB1 GLY 375 HA3 -0.07 -0.02 -0.41 -0.51 4.01 3.00 1lbyB1 ASP 376 H 0.02 0.18 0.12 -0.55 8.40 8.18 1lbyB1 ASP 376 HA 0.13 0.21 0.66 -0.75 4.63 4.87 1lbyB1 ASP 376 HB2 0.11 0.02 0.08 -0.04 2.71 2.87 1lbyB1 ASP 376 HB3 0.06 0.00 0.03 -0.04 2.70 2.76 1lbyB1 VAL 377 H 0.06 0.16 0.09 -0.55 8.24 8.00 1lbyB1 VAL 377 HA 0.25 0.22 0.77 -0.75 4.13 4.61 1lbyB1 VAL 377 HB 0.12 0.03 0.15 -0.04 2.12 2.38 1lbyB1 VAL 377 HG13 0.34 0.00 -0.18 -0.04 0.97 1.09 1lbyB1 VAL 377 HG23 0.19 -0.01 0.04 -0.04 0.95 1.14 1lbyB1 PHE 378 H 0.31 0.38 0.17 -0.55 8.34 8.65 1lbyB1 PHE 378 HA 0.03 0.24 0.86 -0.75 4.62 5.00 1lbyB1 PHE 378 HB2 -0.26 0.16 0.05 -0.04 3.15 3.06 1lbyB1 PHE 378 HB3 -0.08 -0.07 -0.09 -0.04 3.06 2.78 1lbyB1 PHE 378 HD2 0.06 0.08 -0.23 -0.04 7.28 7.14 1lbyB1 PHE 378 HE2 0.03 0.04 -0.10 -0.04 7.38 7.31 1lbyB1 PHE 378 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 1lbyB1 VAL 379 H 0.03 0.75 0.38 -0.55 8.24 8.85 1lbyB1 VAL 379 HA -0.02 0.38 1.17 -0.75 4.13 4.91 1lbyB1 VAL 379 HB -0.17 -0.04 0.01 -0.04 2.12 1.89 1lbyB1 VAL 379 HG13 -0.51 -0.03 -0.28 -0.04 0.97 0.11 1lbyB1 VAL 379 HG23 -0.32 0.01 -0.31 -0.04 0.95 0.29 1lbyB1 ALA 380 H 0.08 0.61 0.29 -0.55 8.40 8.83 1lbyB1 ALA 380 HA -0.04 0.29 1.03 -0.75 4.34 4.87 1lbyB1 ALA 380 HB3 -0.50 -0.05 -0.01 -0.04 1.41 0.81 1lbyB1 LEU 381 H -0.05 0.59 0.25 -0.55 8.37 8.61 1lbyB1 LEU 381 HA -0.04 0.56 1.08 -0.75 4.35 5.19 1lbyB1 LEU 381 HB2 -0.11 0.06 -0.16 -0.04 1.64 1.39 1lbyB1 LEU 381 HB3 -0.10 -0.03 -0.06 -0.04 1.64 1.41 1lbyB1 LEU 381 HG -0.08 -0.15 -0.46 -0.04 1.64 0.90 1lbyB1 LEU 381 HD13 -0.03 0.05 -0.17 -0.04 0.93 0.74 1lbyB1 LEU 381 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 1lbyB1 ASP 382 H 0.01 0.41 0.23 -0.55 8.40 8.50 1lbyB1 ASP 382 HA -0.18 0.06 0.85 -0.75 4.63 4.60 1lbyB1 ASP 382 HB2 0.15 0.14 -0.01 -0.04 2.71 2.95 1lbyB1 ASP 382 HB3 0.05 -0.05 0.17 -0.04 2.70 2.83 1lbyB1 PRO 383 HA -0.01 0.11 0.30 -0.51 4.44 4.33 1lbyB1 PRO 383 HB2 -0.02 0.12 -0.03 -0.04 2.28 2.31 1lbyB1 PRO 383 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.99 1lbyB1 PRO 383 HG2 -0.05 0.01 0.18 -0.04 2.03 2.13 1lbyB1 PRO 383 HG3 -0.08 -0.01 0.14 -0.04 2.03 2.04 1lbyB1 PRO 383 HD2 -0.17 0.07 0.29 -0.04 3.68 3.82 1lbyB1 PRO 383 HD3 -0.16 0.11 0.16 -0.04 3.65 3.72 1lbyB1 LEU 384 H -0.01 0.11 -0.16 -0.55 8.37 7.77 1lbyB1 LEU 384 HA 0.08 0.30 0.67 -0.75 4.35 4.65 1lbyB1 LEU 384 HB2 0.03 0.17 -0.19 -0.04 1.64 1.61 1lbyB1 LEU 384 HB3 0.00 -0.10 0.02 -0.04 1.64 1.52 1lbyB1 LEU 384 HG -0.00 -0.21 -0.36 -0.04 1.64 1.03 1lbyB1 LEU 384 HD13 0.07 0.02 -0.20 -0.04 0.93 0.78 1lbyB1 LEU 384 HD23 -0.09 0.02 -0.23 -0.04 0.89 0.56 1lbyB1 ASP 385 H 0.10 0.60 0.18 -0.55 8.40 8.73 1lbyB1 ASP 385 HA 0.06 0.08 0.89 -0.75 4.63 4.90 1lbyB1 ASP 385 HB2 0.05 0.08 0.04 -0.04 2.71 2.84 1lbyB1 ASP 385 HB3 0.05 -0.01 0.21 -0.04 2.70 2.91 1lbyB1 GLY 386 H 0.08 0.06 0.25 -0.55 8.43 8.28 1lbyB1 GLY 386 HA2 0.14 0.25 0.49 -0.51 4.01 4.38 1lbyB1 GLY 386 HA3 0.18 0.31 0.96 -0.51 4.01 4.95 1lbyB1 THR 387 H 0.07 0.07 0.11 -0.55 8.28 7.98 1lbyB1 THR 387 HA -0.08 0.09 0.19 -0.75 4.39 3.84 1lbyB1 THR 387 HB 0.06 0.04 0.02 -0.04 4.32 4.39 1lbyB1 THR 387 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.08 1lbyB1 PHE 388 H 0.21 0.02 -0.23 -0.55 8.34 7.79 1lbyB1 PHE 388 HA 0.00 0.13 0.40 -0.75 4.62 4.39 1lbyB1 PHE 388 HB2 0.03 -0.03 0.09 -0.04 3.15 3.20 1lbyB1 PHE 388 HB3 0.05 -0.02 0.04 -0.04 3.06 3.08 1lbyB1 PHE 388 HD2 0.04 -0.01 -0.10 -0.04 7.28 7.17 1lbyB1 PHE 388 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 1lbyB1 PHE 388 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 1lbyB1 ASN 389 H 0.21 0.09 -0.19 -0.55 8.53 8.09 1lbyB1 ASN 389 HA 0.11 0.04 0.54 -0.75 4.76 4.69 1lbyB1 ASN 389 HB2 0.25 0.09 0.18 -0.04 2.88 3.36 1lbyB1 ASN 389 HB3 0.26 0.25 0.07 -0.04 2.79 3.32 1lbyB1 ASN 389 HD21 0.23 0.09 0.23 -0.04 7.03 7.55 1lbyB1 ASN 389 HD22 0.24 0.28 0.21 -0.04 7.74 8.43 1lbyB1 ALA 390 H -0.18 0.48 -0.03 -0.55 8.40 8.12 1lbyB1 ALA 390 HA -0.65 0.06 0.27 -0.75 4.34 3.26 1lbyB1 ALA 390 HB3 -0.67 0.00 -0.03 -0.04 1.41 0.67 1lbyB1 THR 391 H -0.15 0.58 -0.36 -0.55 8.28 7.80 1lbyB1 THR 391 HA -0.10 0.09 0.63 -0.75 4.39 4.25 1lbyB1 THR 391 HB -0.10 -0.06 0.18 -0.04 4.32 4.30 1lbyB1 THR 391 HG23 -0.08 0.08 -0.11 -0.04 1.22 1.07 1lbyB1 ARG 392 H -0.11 0.62 -0.43 -0.55 8.46 7.99 1lbyB1 ARG 392 HA -0.10 0.12 0.87 -0.75 4.34 4.48 1lbyB1 ARG 392 HB2 -0.14 0.17 0.26 -0.04 1.90 2.14 1lbyB1 ARG 392 HB3 -0.05 -0.12 0.11 -0.04 1.80 1.70 1lbyB1 ARG 392 HG2 -0.17 -0.08 0.05 -0.04 1.67 1.43 1lbyB1 ARG 392 HG3 -0.20 0.05 0.11 -0.04 1.67 1.60 1lbyB1 ARG 392 HD2 -0.61 0.13 -0.12 -0.04 3.22 2.59 1lbyB1 ARG 392 HD3 -0.96 -0.10 -0.04 -0.04 3.22 2.08 1lbyB1 GLY 393 H -0.02 0.26 0.01 -0.55 8.43 8.13 1lbyB1 GLY 393 HA2 0.09 0.02 0.27 -0.51 4.01 3.88 1lbyB1 GLY 393 HA3 0.04 0.11 0.65 -0.51 4.01 4.31 1lbyB1 ILE 394 H 0.07 0.13 -0.37 -0.55 8.25 7.53 1lbyB1 ILE 394 HA 0.11 0.15 0.54 -0.75 4.18 4.22 1lbyB1 ILE 394 HB 0.16 -0.14 0.14 -0.04 1.89 2.00 1lbyB1 ILE 394 HG12 0.09 0.03 -0.00 -0.04 1.49 1.57 1lbyB1 ILE 394 HG13 0.06 0.06 -0.04 -0.04 1.21 1.24 1lbyB1 ILE 394 HG23 0.17 -0.01 -0.09 -0.04 0.93 0.95 1lbyB1 ILE 394 HD13 0.12 -0.01 -0.00 -0.04 0.88 0.95 1lbyB1 PRO 395 HA 0.07 0.07 0.18 -0.51 4.44 4.26 1lbyB1 PRO 395 HB2 -0.01 -0.06 0.18 -0.04 2.28 2.35 1lbyB1 PRO 395 HB3 0.04 0.14 0.07 -0.04 2.02 2.22 1lbyB1 PRO 395 HG2 0.06 -0.03 0.07 -0.04 2.03 2.09 1lbyB1 PRO 395 HG3 0.05 0.08 0.10 -0.04 2.03 2.21 1lbyB1 PRO 395 HD2 0.11 0.04 0.08 -0.04 3.68 3.87 1lbyB1 PRO 395 HD3 0.09 0.27 0.30 -0.04 3.65 4.28 1lbyB1 VAL 396 H 0.23 0.54 -0.08 -0.55 8.24 8.38 1lbyB1 VAL 396 HA 0.01 0.08 0.67 -0.75 4.13 4.14 1lbyB1 VAL 396 HB 0.23 0.08 0.09 -0.04 2.12 2.49 1lbyB1 VAL 396 HG13 0.17 -0.05 -0.07 -0.04 0.97 0.97 1lbyB1 VAL 396 HG23 0.20 0.00 -0.25 -0.04 0.95 0.87 1lbyB1 TYR 397 H -0.35 0.22 0.12 -0.55 8.29 7.73 1lbyB1 TYR 397 HA 0.04 0.23 0.67 -0.75 4.56 4.75 1lbyB1 TYR 397 HB2 0.05 -0.05 -0.09 -0.04 3.06 2.94 1lbyB1 TYR 397 HB3 0.07 0.12 0.04 -0.04 2.98 3.16 1lbyB1 TYR 397 HD2 0.06 0.03 -0.29 -0.04 7.15 6.92 1lbyB1 TYR 397 HE2 0.05 0.15 -0.26 -0.04 6.85 6.75 1lbyB1 SER 398 H 0.15 0.33 0.29 -0.55 8.46 8.69 1lbyB1 SER 398 HA 0.11 0.20 1.17 -0.75 4.49 5.22 1lbyB1 SER 398 HB2 0.05 -0.09 -0.24 -0.04 3.95 3.62 1lbyB1 SER 398 HB3 0.08 0.09 -0.29 -0.04 3.93 3.77 1lbyB1 VAL 399 H 0.22 0.47 0.35 -0.55 8.24 8.73 1lbyB1 VAL 399 HA 0.11 0.32 0.96 -0.75 4.13 4.76 1lbyB1 VAL 399 HB 0.22 -0.07 0.07 -0.04 2.12 2.29 1lbyB1 VAL 399 HG13 0.07 0.03 -0.05 -0.04 0.97 0.98 1lbyB1 VAL 399 HG23 0.15 0.06 0.05 -0.04 0.95 1.17 1lbyB1 SER 400 H 0.07 0.52 0.22 -0.55 8.46 8.72 1lbyB1 SER 400 HA 0.12 0.35 1.21 -0.75 4.49 5.41 1lbyB1 SER 400 HB2 0.03 -0.09 -0.05 -0.04 3.95 3.80 1lbyB1 SER 400 HB3 0.04 -0.05 0.19 -0.04 3.93 4.07 1lbyB1 LEU 401 H 0.19 0.97 0.41 -0.55 8.37 9.40 1lbyB1 LEU 401 HA -0.04 0.41 1.15 -0.75 4.35 5.12 1lbyB1 LEU 401 HB2 0.31 -0.01 0.09 -0.04 1.64 1.98 1lbyB1 LEU 401 HB3 -0.09 -0.00 -0.10 -0.04 1.64 1.40 1lbyB1 LEU 401 HG -0.01 0.10 -0.27 -0.04 1.64 1.41 1lbyB1 LEU 401 HD13 0.10 -0.01 -0.20 -0.04 0.93 0.78 1lbyB1 LEU 401 HD23 -0.14 -0.01 -0.15 -0.04 0.89 0.56 1lbyB1 CYS 402 H -0.09 0.57 0.28 -0.55 8.50 8.71 1lbyB1 CYS 402 HA 0.10 0.28 1.07 -0.75 4.58 5.28 1lbyB1 CYS 402 HB2 0.01 -0.16 -0.21 -0.04 2.97 2.57 1lbyB1 CYS 402 HB3 -0.01 -0.08 0.06 -0.04 2.97 2.90 1lbyB1 PHE 403 H 0.12 0.57 0.29 -0.55 8.34 8.77 1lbyB1 PHE 403 HA -0.08 0.41 1.13 -0.75 4.62 5.32 1lbyB1 PHE 403 HB2 -1.28 -0.10 0.04 -0.04 3.15 1.77 1lbyB1 PHE 403 HB3 -0.54 0.10 -0.02 -0.04 3.06 2.56 1lbyB1 PHE 403 HD2 -0.00 0.05 -0.21 -0.04 7.28 7.07 1lbyB1 PHE 403 HE2 0.02 0.02 -0.18 -0.04 7.38 7.19 1lbyB1 PHE 403 HZ -0.15 -0.00 -0.10 -0.04 7.32 7.02 1lbyB1 SER 404 H 0.02 0.66 0.36 -0.55 8.46 8.96 1lbyB1 SER 404 HA -0.04 0.16 0.82 -0.75 4.49 4.67 1lbyB1 SER 404 HB2 -0.45 -0.08 -0.25 -0.04 3.95 3.13 1lbyB1 SER 404 HB3 -0.51 0.20 0.02 -0.04 3.93 3.60 1lbyB1 TYR 405 H 0.12 0.60 0.17 -0.55 8.29 8.63 1lbyB1 TYR 405 HA 0.12 0.15 0.83 -0.75 4.56 4.91 1lbyB1 TYR 405 HB2 0.04 0.06 0.17 -0.04 3.06 3.30 1lbyB1 TYR 405 HB3 -0.00 -0.03 0.21 -0.04 2.98 3.13 1lbyB1 TYR 405 HD2 -0.02 0.05 0.06 -0.04 7.15 7.19 1lbyB1 TYR 405 HE2 -0.36 0.05 0.04 -0.04 6.85 6.54 1lbyB1 SER 406 H -0.05 0.14 -0.25 -0.55 8.46 7.75 1lbyB1 SER 406 HA -0.04 0.25 0.39 -0.75 4.49 4.33 1lbyB1 SER 406 HB2 -0.07 0.06 0.22 -0.04 3.95 4.12 1lbyB1 SER 406 HB3 -0.01 0.06 -0.28 -0.04 3.93 3.66 1lbyB1 ASP 407 H -0.40 0.18 0.13 -0.55 8.40 7.76 1lbyB1 ASP 407 HA -1.08 0.12 0.45 -0.75 4.63 3.36 1lbyB1 ASP 407 HB2 -0.34 0.03 0.14 -0.04 2.71 2.50 1lbyB1 ASP 407 HB3 -0.22 0.00 -0.08 -0.04 2.70 2.37 1lbyB1 LYS 408 H -0.23 0.02 -0.25 -0.55 8.42 7.42 1lbyB1 LYS 408 HA -0.01 0.33 0.72 -0.75 4.32 4.60 1lbyB1 LYS 408 HB2 -0.06 -0.07 0.03 -0.04 1.87 1.73 1lbyB1 LYS 408 HB3 -0.01 0.25 0.18 -0.04 1.79 2.18 1lbyB1 LYS 408 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.36 1lbyB1 LYS 408 HG3 -0.02 0.09 -0.23 -0.04 1.46 1.26 1lbyB1 LYS 408 HD2 -0.13 -0.27 -0.15 -0.04 1.69 1.09 1lbyB1 LYS 408 HD3 -0.06 0.05 -0.06 -0.04 1.68 1.57 1lbyB1 LYS 408 HE2 -0.03 0.06 -0.11 -0.04 2.99 2.87 1lbyB1 LYS 408 HE3 -0.07 0.01 -0.25 -0.04 2.99 2.64 1lbyB1 LEU 409 H 0.10 0.49 0.20 -0.55 8.37 8.62 1lbyB1 LEU 409 HA 0.28 0.04 0.34 -0.75 4.35 4.26 1lbyB1 LEU 409 HB2 0.18 0.04 0.08 -0.04 1.64 1.90 1lbyB1 LEU 409 HB3 0.11 0.05 0.00 -0.04 1.64 1.76 1lbyB1 LEU 409 HG 0.16 -0.00 -0.15 -0.04 1.64 1.60 1lbyB1 LEU 409 HD13 0.28 -0.00 -0.01 -0.04 0.93 1.15 1lbyB1 LEU 409 HD23 0.07 -0.02 -0.13 -0.04 0.89 0.77 1lbyB1 LYS 410 H 0.05 0.70 0.09 -0.55 8.42 8.70 1lbyB1 LYS 410 HA 0.09 0.04 0.32 -0.75 4.32 4.01 1lbyB1 LYS 410 HB2 0.04 -0.21 0.16 -0.04 1.87 1.83 1lbyB1 LYS 410 HB3 0.03 0.02 0.00 -0.04 1.79 1.81 1lbyB1 LYS 410 HG2 0.04 -0.00 -0.03 -0.04 1.46 1.43 1lbyB1 LYS 410 HG3 0.06 0.08 -0.00 -0.04 1.46 1.56 1lbyB1 LYS 410 HD2 0.06 0.07 0.06 -0.04 1.69 1.84 1lbyB1 LYS 410 HD3 0.06 -0.08 0.08 -0.04 1.68 1.70 1lbyB1 LYS 410 HE2 0.03 0.04 0.00 -0.04 2.99 3.03 1lbyB1 LYS 410 HE3 0.03 0.04 0.02 -0.04 2.99 3.05 1lbyB1 ASP 411 H -0.00 0.23 -0.63 -0.55 8.40 7.46 1lbyB1 ASP 411 HA 0.11 0.21 0.68 -0.75 4.63 4.88 1lbyB1 ASP 411 HB2 -0.05 0.08 -0.02 -0.04 2.71 2.69 1lbyB1 ASP 411 HB3 0.11 -0.16 0.12 -0.04 2.70 2.73 1lbyB1 ALA 412 H 0.08 0.58 -0.24 -0.55 8.40 8.27 1lbyB1 ALA 412 HA -0.11 0.02 0.55 -0.75 4.34 4.04 1lbyB1 ALA 412 HB3 -0.12 -0.02 0.06 -0.04 1.41 1.29 1lbyB1 PHE 413 H -0.44 0.66 0.50 -0.55 8.34 8.51 1lbyB1 PHE 413 HA 0.10 0.16 0.80 -0.75 4.62 4.93 1lbyB1 PHE 413 HB2 0.04 -0.09 0.17 -0.04 3.15 3.23 1lbyB1 PHE 413 HB3 -0.28 0.11 -0.08 -0.04 3.06 2.76 1lbyB1 PHE 413 HD2 -0.46 -0.09 -0.24 -0.04 7.28 6.45 1lbyB1 PHE 413 HE2 -0.28 -0.00 -0.38 -0.04 7.38 6.68 1lbyB1 PHE 413 HZ -0.11 -0.02 -0.24 -0.04 7.32 6.91 1lbyB1 PHE 414 H -0.81 0.26 0.32 -0.55 8.34 7.56 1lbyB1 PHE 414 HA -0.03 0.32 0.69 -0.75 4.62 4.84 1lbyB1 PHE 414 HB2 -0.39 0.07 -0.08 -0.04 3.15 2.70 1lbyB1 PHE 414 HB3 -0.78 -0.12 -0.01 -0.04 3.06 2.11 1lbyB1 PHE 414 HD2 0.00 -0.05 -0.09 -0.04 7.28 7.10 1lbyB1 PHE 414 HE2 0.05 -0.03 -0.15 -0.04 7.38 7.21 1lbyB1 PHE 414 HZ 0.09 -0.02 -0.07 -0.04 7.32 7.28 1lbyB1 GLY 415 H -0.58 0.53 0.36 -0.55 8.43 8.19 1lbyB1 GLY 415 HA2 0.00 0.17 1.07 -0.51 4.01 4.74 1lbyB1 GLY 415 HA3 0.10 0.02 0.38 -0.51 4.01 4.01 1lbyB1 TYR 416 H 0.20 0.58 0.33 -0.55 8.29 8.84 1lbyB1 TYR 416 HA 0.11 0.33 1.05 -0.75 4.56 5.29 1lbyB1 TYR 416 HB2 0.49 -0.02 -0.20 -0.04 3.06 3.29 1lbyB1 TYR 416 HB3 0.34 -0.07 0.13 -0.04 2.98 3.33 1lbyB1 TYR 416 HD2 0.31 -0.04 -0.17 -0.04 7.15 7.21 1lbyB1 TYR 416 HE2 0.07 -0.01 -0.14 -0.04 6.85 6.73 1lbyB1 VAL 417 H -0.03 0.92 0.33 -0.55 8.24 8.92 1lbyB1 VAL 417 HA 0.12 0.32 1.00 -0.75 4.13 4.82 1lbyB1 VAL 417 HB -0.01 0.04 0.06 -0.04 2.12 2.16 1lbyB1 VAL 417 HG13 -0.03 -0.01 -0.41 -0.04 0.97 0.48 1lbyB1 VAL 417 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.63 1lbyB1 TYR 418 H 0.22 0.51 0.25 -0.55 8.29 8.71 1lbyB1 TYR 418 HA -0.02 0.21 1.00 -0.75 4.56 4.99 1lbyB1 TYR 418 HB2 0.02 -0.00 -0.08 -0.04 3.06 2.96 1lbyB1 TYR 418 HB3 0.19 -0.06 0.12 -0.04 2.98 3.19 1lbyB1 TYR 418 HD2 0.05 -0.14 -0.21 -0.04 7.15 6.81 1lbyB1 TYR 418 HE2 0.05 0.04 -0.15 -0.04 6.85 6.75 1lbyB1 ASN 419 H -0.32 0.55 0.17 -0.55 8.53 8.38 1lbyB1 ASN 419 HA -0.11 0.20 0.73 -0.75 4.76 4.83 1lbyB1 ASN 419 HB2 -0.04 0.03 0.07 -0.04 2.88 2.90 1lbyB1 ASN 419 HB3 -0.22 -0.09 0.26 -0.04 2.79 2.70 1lbyB1 ASN 419 HD21 -0.05 0.17 0.07 -0.04 7.03 7.18 1lbyB1 ASN 419 HD22 0.04 0.02 0.00 -0.04 7.74 7.76 1lbyB1 LEU 420 H -0.09 0.50 0.42 -0.55 8.37 8.66 1lbyB1 LEU 420 HA 0.17 0.12 0.24 -0.75 4.35 4.14 1lbyB1 LEU 420 HB2 0.23 -0.04 -0.04 -0.04 1.64 1.75 1lbyB1 LEU 420 HB3 0.23 0.09 0.06 -0.04 1.64 1.98 1lbyB1 LEU 420 HG 0.23 -0.02 0.09 -0.04 1.64 1.89 1lbyB1 LEU 420 HD13 0.24 0.01 -0.16 -0.04 0.93 0.99 1lbyB1 LEU 420 HD23 0.32 0.01 -0.13 -0.04 0.89 1.05 1lbyB1 ALA 421 H -0.38 -0.08 -0.35 -0.55 8.40 7.04 1lbyB1 ALA 421 HA -0.08 0.27 0.79 -0.75 4.34 4.56 1lbyB1 ALA 421 HB3 -0.37 0.00 -0.03 -0.04 1.41 0.97 1lbyB1 THR 422 H -0.19 -0.10 -0.02 -0.55 8.28 7.42 1lbyB1 THR 422 HA -0.07 0.21 0.57 -0.75 4.39 4.35 1lbyB1 THR 422 HB -0.08 0.07 0.07 -0.04 4.32 4.34 1lbyB1 THR 422 HG23 -0.08 -0.01 0.06 -0.04 1.22 1.14 1lbyB1 GLY 423 H -0.30 0.54 0.07 -0.55 8.43 8.19 1lbyB1 GLY 423 HA2 -0.24 0.04 0.24 -0.51 4.01 3.54 1lbyB1 GLY 423 HA3 -0.06 0.18 0.70 -0.51 4.01 4.32 1lbyB1 ASP 424 H -0.26 -0.07 -0.14 -0.55 8.40 7.39 1lbyB1 ASP 424 HA -0.20 0.10 0.35 -0.75 4.63 4.12 1lbyB1 ASP 424 HB2 -0.15 -0.14 0.08 -0.04 2.71 2.46 1lbyB1 ASP 424 HB3 -0.37 0.04 -0.03 -0.04 2.70 2.29 1lbyB1 GLU 425 H -0.23 0.12 0.23 -0.55 8.60 8.17 1lbyB1 GLU 425 HA -0.05 0.16 1.00 -0.75 4.29 4.64 1lbyB1 GLU 425 HB2 0.26 0.15 -0.01 -0.04 2.09 2.44 1lbyB1 GLU 425 HB3 0.05 -0.10 0.20 -0.04 1.99 2.10 1lbyB1 GLU 425 HG2 0.19 -0.12 -0.29 -0.04 2.34 2.08 1lbyB1 GLU 425 HG3 -0.17 0.06 -0.19 -0.04 2.34 2.00 1lbyB1 TYR 426 H -0.03 0.76 0.36 -0.55 8.29 8.83 1lbyB1 TYR 426 HA -0.07 0.36 1.23 -0.75 4.56 5.33 1lbyB1 TYR 426 HB2 -0.09 -0.02 0.25 -0.04 3.06 3.15 1lbyB1 TYR 426 HB3 -0.08 0.06 0.07 -0.04 2.98 2.99 1lbyB1 TYR 426 HD2 -0.07 0.11 -0.05 -0.04 7.15 7.09 1lbyB1 TYR 426 HE2 0.00 -0.00 -0.11 -0.04 6.85 6.70 1lbyB1 TYR 427 H -0.09 0.37 0.26 -0.55 8.29 8.29 1lbyB1 TYR 427 HA -0.10 0.29 0.92 -0.75 4.56 4.92 1lbyB1 TYR 427 HB2 -0.21 0.05 0.23 -0.04 3.06 3.09 1lbyB1 TYR 427 HB3 0.08 -0.05 -0.05 -0.04 2.98 2.91 1lbyB1 TYR 427 HD2 0.07 -0.02 -0.24 -0.04 7.15 6.92 1lbyB1 TYR 427 HE2 -0.17 -0.03 -0.14 -0.04 6.85 6.47 1lbyB1 ALA 428 H -0.14 0.44 0.38 -0.55 8.40 8.53 1lbyB1 ALA 428 HA 0.12 0.30 0.87 -0.75 4.34 4.88 1lbyB1 ALA 428 HB3 0.01 -0.00 -0.06 -0.04 1.41 1.32 1lbyB1 ASP 429 H 0.27 0.72 0.29 -0.55 8.40 9.14 1lbyB1 ASP 429 HA 0.47 0.23 0.58 -0.75 4.63 5.15 1lbyB1 ASP 429 HB2 0.38 -0.11 0.29 -0.04 2.71 3.23 1lbyB1 ASP 429 HB3 0.58 0.08 0.07 -0.04 2.70 3.40 1lbyB1 SER 430 H 0.28 0.15 0.21 -0.55 8.46 8.55 1lbyB1 SER 430 HA 0.14 0.13 0.41 -0.75 4.49 4.43 1lbyB1 SER 430 HB2 0.13 0.06 0.15 -0.04 3.95 4.25 1lbyB1 SER 430 HB3 0.18 -0.03 0.22 -0.04 3.93 4.26 1lbyB1 SER 431 H 0.21 -0.03 -0.31 -0.55 8.46 7.78 1lbyB1 SER 431 HA 0.11 0.10 0.46 -0.75 4.49 4.41 1lbyB1 SER 431 HB2 0.21 0.03 0.09 -0.04 3.95 4.25 1lbyB1 SER 431 HB3 0.20 -0.09 0.04 -0.04 3.93 4.04 1lbyB1 GLY 432 H 0.10 0.63 -0.42 -0.55 8.43 8.19 1lbyB1 GLY 432 HA2 -0.07 0.10 0.33 -0.51 4.01 3.87 1lbyB1 GLY 432 HA3 -0.12 0.20 0.97 -0.51 4.01 4.55 1lbyB1 ALA 433 H -0.25 0.31 0.21 -0.55 8.40 8.12 1lbyB1 ALA 433 HA -0.09 0.14 1.04 -0.75 4.34 4.67 1lbyB1 ALA 433 HB3 -0.14 0.04 -0.04 -0.04 1.41 1.23 1lbyB1 TYR 434 H -0.12 0.72 0.41 -0.55 8.29 8.75 1lbyB1 TYR 434 HA -0.18 0.40 0.97 -0.75 4.56 5.00 1lbyB1 TYR 434 HB2 -1.00 -0.11 -0.03 -0.04 3.06 1.88 1lbyB1 TYR 434 HB3 -0.30 -0.16 -0.18 -0.04 2.98 2.30 1lbyB1 TYR 434 HD2 -0.36 0.02 -0.46 -0.04 7.15 6.30 1lbyB1 TYR 434 HE2 0.03 -0.00 -0.31 -0.04 6.85 6.52 1lbyB1 ARG 435 H -0.04 0.81 0.20 -0.55 8.46 8.88 1lbyB1 ARG 435 HA -0.28 0.20 0.82 -0.75 4.34 4.33 1lbyB1 ARG 435 HB2 -0.02 0.01 0.03 -0.04 1.90 1.87 1lbyB1 ARG 435 HB3 -0.07 0.08 0.12 -0.04 1.80 1.90 1lbyB1 ARG 435 HG2 -0.22 0.01 -0.24 -0.04 1.67 1.18 1lbyB1 ARG 435 HG3 -0.73 -0.07 -0.02 -0.04 1.67 0.80 1lbyB1 ARG 435 HD2 0.08 0.01 -0.04 -0.04 3.22 3.22 1lbyB1 ARG 435 HD3 -0.06 0.05 -0.04 -0.04 3.22 3.13 1lbyB1 ASN 436 H -0.16 0.64 0.27 -0.55 8.53 8.74 1lbyB1 ASN 436 HA 0.00 0.02 0.39 -0.75 4.76 4.42 1lbyB1 ASN 436 HB2 -0.06 0.15 0.02 -0.04 2.88 2.95 1lbyB1 ASN 436 HB3 -0.02 0.04 0.19 -0.04 2.79 2.96 1lbyB1 ASN 436 HD21 -0.14 -0.06 -0.02 -0.04 7.03 6.77 1lbyB1 ASN 436 HD22 -0.09 0.08 -0.05 -0.04 7.74 7.64 1lbyB1 GLY 437 H 0.09 0.06 -0.20 -0.55 8.43 7.83 1lbyB1 GLY 437 HA2 0.12 -0.03 0.19 -0.51 4.01 3.78 1lbyB1 GLY 437 HA3 0.10 0.07 0.32 -0.51 4.01 3.99 1lbyB1 GLU 438 H 0.05 0.42 -0.63 -0.55 8.60 7.89 1lbyB1 GLU 438 HA 0.06 0.16 1.06 -0.75 4.29 4.82 1lbyB1 GLU 438 HB2 0.00 -0.03 0.05 -0.04 2.09 2.08 1lbyB1 GLU 438 HB3 -0.01 0.17 0.13 -0.04 1.99 2.24 1lbyB1 GLU 438 HG2 -0.05 0.28 -0.45 -0.04 2.34 2.08 1lbyB1 GLU 438 HG3 -0.03 -0.08 0.05 -0.04 2.34 2.25 1lbyB1 ARG 439 H -0.07 0.09 0.15 -0.55 8.46 8.07 1lbyB1 ARG 439 HA -0.50 0.21 0.55 -0.75 4.34 3.85 1lbyB1 ARG 439 HB2 -0.13 -0.07 0.13 -0.04 1.90 1.80 1lbyB1 ARG 439 HB3 -0.23 0.12 0.11 -0.04 1.80 1.76 1lbyB1 ARG 439 HG2 -0.10 -0.07 0.11 -0.04 1.67 1.57 1lbyB1 ARG 439 HG3 -0.13 -0.01 0.07 -0.04 1.67 1.56 1lbyB1 ARG 439 HD2 -0.85 -0.09 -0.13 -0.04 3.22 2.11 1lbyB1 ARG 439 HD3 -0.23 -0.03 -0.01 -0.04 3.22 2.92 1lbyB1 ILE 440 H -0.25 0.58 0.32 -0.55 8.25 8.35 1lbyB1 ILE 440 HA -0.09 0.17 0.88 -0.75 4.18 4.38 1lbyB1 ILE 440 HB -0.06 0.05 0.06 -0.04 1.89 1.90 1lbyB1 ILE 440 HG12 -0.11 -0.09 -0.62 -0.04 1.49 0.63 1lbyB1 ILE 440 HG13 -0.12 0.05 -0.34 -0.04 1.21 0.76 1lbyB1 ILE 440 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 1lbyB1 ILE 440 HD13 0.04 -0.03 -0.43 -0.04 0.88 0.43 1lbyB1 GLU 441 H -0.10 0.30 0.21 -0.55 8.60 8.47 1lbyB1 GLU 441 HA -0.13 0.13 0.61 -0.75 4.29 4.14 1lbyB1 GLU 441 HB2 -0.09 0.06 0.22 -0.04 2.09 2.24 1lbyB1 GLU 441 HB3 -0.10 0.04 0.13 -0.04 1.99 2.01 1lbyB1 GLU 441 HG2 -0.08 -0.09 -0.13 -0.04 2.34 2.01 1lbyB1 GLU 441 HG3 -0.07 0.09 -0.13 -0.04 2.34 2.19 1lbyB1 VAL 442 H -0.16 0.41 0.21 -0.55 8.24 8.15 1lbyB1 VAL 442 HA -0.33 0.11 0.33 -0.75 4.13 3.48 1lbyB1 VAL 442 HB -0.62 -0.12 0.10 -0.04 2.12 1.43 1lbyB1 VAL 442 HG13 -0.63 0.01 -0.11 -0.04 0.97 0.19 1lbyB1 VAL 442 HG23 -0.06 0.06 -0.18 -0.04 0.95 0.73 1lbyB1 SER 443 H -0.16 0.15 0.21 -0.55 8.46 8.12 1lbyB1 SER 443 HA -0.03 0.13 0.48 -0.75 4.49 4.32 1lbyB1 SER 443 HB2 0.03 0.01 0.14 -0.04 3.95 4.08 1lbyB1 SER 443 HB3 0.07 0.19 0.18 -0.04 3.93 4.32 1lbyB1 ASP 444 H 0.01 0.13 0.21 -0.55 8.40 8.20 1lbyB1 ASP 444 HA 0.02 0.20 0.71 -0.75 4.63 4.80 1lbyB1 ASP 444 HB2 0.01 -0.00 0.14 -0.04 2.71 2.82 1lbyB1 ASP 444 HB3 -0.00 0.09 0.07 -0.04 2.70 2.82 1lbyB1 ALA 445 H 0.05 0.00 -0.11 -0.55 8.40 7.80 1lbyB1 ALA 445 HA 0.04 -0.01 0.34 -0.75 4.34 3.95 1lbyB1 ALA 445 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 1lbyB1 GLU 446 H 0.05 0.09 0.20 -0.55 8.60 8.39 1lbyB1 GLU 446 HA 0.06 0.16 0.77 -0.75 4.29 4.52 1lbyB1 GLU 446 HB2 0.04 -0.02 0.07 -0.04 2.09 2.13 1lbyB1 GLU 446 HB3 0.04 0.01 0.09 -0.04 1.99 2.08 1lbyB1 GLU 446 HG2 0.04 -0.07 -0.02 -0.04 2.34 2.24 1lbyB1 GLU 446 HG3 0.04 0.25 -0.24 -0.04 2.34 2.35 1lbyB1 GLU 447 H 0.06 -0.01 -0.02 -0.55 8.60 8.08 1lbyB1 GLU 447 HA 0.05 0.16 0.68 -0.75 4.29 4.43 1lbyB1 GLU 447 HB2 0.07 -0.05 0.10 -0.04 2.09 2.17 1lbyB1 GLU 447 HB3 0.12 0.04 -0.08 -0.04 1.99 2.03 1lbyB1 GLU 447 HG2 0.07 0.00 0.01 -0.04 2.34 2.38 1lbyB1 GLU 447 HG3 0.10 0.04 0.03 -0.04 2.34 2.47 1lbyB1 LEU 448 H 0.04 0.19 0.11 -0.55 8.37 8.16 1lbyB1 LEU 448 HA 0.04 0.09 0.37 -0.75 4.35 4.10 1lbyB1 LEU 448 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.64 1lbyB1 LEU 448 HB3 -0.13 0.02 -0.06 -0.04 1.64 1.44 1lbyB1 LEU 448 HG 0.00 0.01 -0.04 -0.04 1.64 1.57 1lbyB1 LEU 448 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 1lbyB1 LEU 448 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.66 1lbyB1 TYR 449 H 0.15 -0.02 -0.29 -0.55 8.29 7.58 1lbyB1 TYR 449 HA -0.01 0.50 0.79 -0.75 4.56 5.08 1lbyB1 TYR 449 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 1lbyB1 TYR 449 HB3 0.01 -0.10 0.16 -0.04 2.98 3.01 1lbyB1 TYR 449 HD2 0.02 0.14 -0.09 -0.04 7.15 7.18 1lbyB1 TYR 449 HE2 0.03 0.04 -0.04 -0.04 6.85 6.83 1lbyB1 CYS 450 H 0.15 0.42 0.23 -0.55 8.50 8.75 1lbyB1 CYS 450 HA -0.10 0.20 0.79 -0.75 4.58 4.71 1lbyB1 CYS 450 HB2 0.07 -0.14 0.09 -0.04 2.97 2.94 1lbyB1 CYS 450 HB3 0.08 0.27 -0.33 -0.04 2.97 2.95 1lbyB1 ASN 451 H 0.02 0.18 0.14 -0.55 8.53 8.33 1lbyB1 ASN 451 HA 0.06 0.07 0.69 -0.75 4.76 4.83 1lbyB1 ASN 451 HB2 0.01 -0.08 0.23 -0.04 2.88 3.00 1lbyB1 ASN 451 HB3 0.04 0.08 0.04 -0.04 2.79 2.90 1lbyB1 ASN 451 HD21 -0.09 0.05 -0.01 -0.04 7.03 6.93 1lbyB1 ASN 451 HD22 -0.10 0.05 0.03 -0.04 7.74 7.68 1lbyB1 ALA 452 H -0.05 0.83 0.32 -0.55 8.40 8.96 1lbyB1 ALA 452 HA -0.09 0.10 1.02 -0.75 4.34 4.62 1lbyB1 ALA 452 HB3 -0.96 0.03 0.00 -0.04 1.41 0.44 1lbyB1 ILE 453 H -0.13 0.63 0.31 -0.55 8.25 8.51 1lbyB1 ILE 453 HA -0.25 0.18 1.05 -0.75 4.18 4.41 1lbyB1 ILE 453 HB -0.06 0.04 0.22 -0.04 1.89 2.04 1lbyB1 ILE 453 HG12 -0.41 -0.04 -0.10 -0.04 1.49 0.90 1lbyB1 ILE 453 HG13 -0.80 0.01 -0.18 -0.04 1.21 0.21 1lbyB1 ILE 453 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.72 1lbyB1 ILE 453 HD13 -0.24 -0.02 -0.10 -0.04 0.88 0.48 1lbyB1 ILE 454 H -0.35 0.36 0.19 -0.55 8.25 7.90 1lbyB1 ILE 454 HA -0.43 0.35 1.03 -0.75 4.18 4.39 1lbyB1 ILE 454 HB -0.45 0.07 -0.11 -0.04 1.89 1.35 1lbyB1 ILE 454 HG12 -0.17 -0.13 -0.65 -0.04 1.49 0.50 1lbyB1 ILE 454 HG13 -0.22 0.04 -0.32 -0.04 1.21 0.66 1lbyB1 ILE 454 HG23 -0.51 -0.01 -0.14 -0.04 0.93 0.22 1lbyB1 ILE 454 HD13 -0.36 0.02 -0.22 -0.04 0.88 0.27 1lbyB1 TYR 455 H -0.15 0.70 0.36 -0.55 8.29 8.64 1lbyB1 TYR 455 HA -0.41 0.17 0.87 -0.75 4.56 4.43 1lbyB1 TYR 455 HB2 -0.36 -0.10 0.37 -0.04 3.06 2.92 1lbyB1 TYR 455 HB3 -0.64 0.01 0.10 -0.04 2.98 2.41 1lbyB1 TYR 455 HD2 -0.63 0.11 -0.02 -0.04 7.15 6.57 1lbyB1 TYR 455 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.68 1lbyB1 TYR 456 H 0.10 0.23 0.03 -0.55 8.29 8.10 1lbyB1 TYR 456 HA -0.11 0.20 0.33 -0.75 4.56 4.23 1lbyB1 TYR 456 HB2 0.01 -0.05 0.03 -0.04 3.06 3.01 1lbyB1 TYR 456 HB3 -0.01 0.20 -0.19 -0.04 2.98 2.94 1lbyB1 TYR 456 HD2 -0.09 0.08 0.07 -0.04 7.15 7.17 1lbyB1 TYR 456 HE2 -0.10 0.01 0.02 -0.04 6.85 6.73 1lbyB1 PRO 457 HA 0.39 0.01 0.40 -0.51 4.44 4.73 1lbyB1 PRO 457 HB2 0.14 0.06 0.08 -0.04 2.28 2.51 1lbyB1 PRO 457 HB3 0.26 0.05 0.08 -0.04 2.02 2.38 1lbyB1 PRO 457 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1lbyB1 PRO 457 HG3 -0.04 0.03 0.06 -0.04 2.03 2.03 1lbyB1 PRO 457 HD2 0.13 0.07 0.16 -0.04 3.68 4.01 1lbyB1 PRO 457 HD3 0.01 0.39 0.13 -0.04 3.65 4.15 1lbyB1 ASP 458 H 0.30 0.09 0.27 -0.55 8.40 8.51 1lbyB1 ASP 458 HA 0.04 0.15 0.79 -0.75 4.63 4.86 1lbyB1 ASP 458 HB2 0.11 0.06 0.10 -0.04 2.71 2.93 1lbyB1 ASP 458 HB3 0.03 0.01 0.03 -0.04 2.70 2.73 1lbyB1 ARG 459 H -0.02 0.07 0.10 -0.55 8.46 8.06 1lbyB1 ARG 459 HA -0.15 0.17 0.74 -0.75 4.34 4.35 1lbyB1 ARG 459 HB2 -0.26 0.01 0.09 -0.04 1.90 1.71 1lbyB1 ARG 459 HB3 -0.20 -0.00 -0.24 -0.04 1.80 1.32 1lbyB1 ARG 459 HG2 -0.78 -0.04 -0.11 -0.04 1.67 0.69 1lbyB1 ARG 459 HG3 -1.66 -0.04 -0.54 -0.04 1.67 -0.60 1lbyB1 ARG 459 HD2 -0.53 0.29 -0.08 -0.04 3.22 2.86 1lbyB1 ARG 459 HD3 -0.29 -0.06 -0.02 -0.04 3.22 2.81 1lbyB1 LYS 460 H -0.20 0.14 0.10 -0.55 8.42 7.91 1lbyB1 LYS 460 HA -0.07 0.03 0.54 -0.75 4.32 4.06 1lbyB1 LYS 460 HB2 -0.09 -0.02 0.12 -0.04 1.87 1.85 1lbyB1 LYS 460 HB3 -0.12 0.01 0.11 -0.04 1.79 1.75 1lbyB1 LYS 460 HG2 -0.02 0.02 0.05 -0.04 1.46 1.47 1lbyB1 LYS 460 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.36 1lbyB1 LYS 460 HD2 -0.06 -0.02 -0.25 -0.04 1.69 1.32 1lbyB1 LYS 460 HD3 -0.02 0.11 -0.18 -0.04 1.68 1.56 1lbyB1 LYS 460 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1lbyB1 LYS 460 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.86 1lbyB1 PHE 461 H 0.11 0.14 0.23 -0.55 8.34 8.28 1lbyB1 PHE 461 HA -0.06 0.25 0.84 -0.75 4.62 4.90 1lbyB1 PHE 461 HB2 0.16 -0.00 0.08 -0.04 3.15 3.34 1lbyB1 PHE 461 HB3 0.13 -0.11 0.04 -0.04 3.06 3.09 1lbyB1 PHE 461 HD2 0.01 0.03 -0.00 -0.04 7.28 7.27 1lbyB1 PHE 461 HE2 0.06 -0.11 -0.05 -0.04 7.38 7.24 1lbyB1 PHE 461 HZ 0.06 0.04 -0.09 -0.04 7.32 7.29 1lbyB1 PRO 462 HA 0.05 0.21 0.70 -0.51 4.44 4.89 1lbyB1 PRO 462 HB2 -0.04 -0.05 0.02 -0.04 2.28 2.18 1lbyB1 PRO 462 HB3 -0.04 0.04 -0.02 -0.04 2.02 1.95 1lbyB1 PRO 462 HG2 -0.39 0.07 -0.20 -0.04 2.03 1.48 1lbyB1 PRO 462 HG3 -0.12 0.04 -0.03 -0.04 2.03 1.88 1lbyB1 PRO 462 HD2 -0.56 0.07 0.10 -0.04 3.68 3.25 1lbyB1 PRO 462 HD3 0.11 0.20 0.17 -0.04 3.65 4.08 1lbyB1 PHE 463 H 0.07 0.01 -0.19 -0.55 8.34 7.68 1lbyB1 PHE 463 HA 0.06 0.05 0.76 -0.75 4.62 4.73 1lbyB1 PHE 463 HB2 0.01 -0.08 -0.05 -0.04 3.15 2.99 1lbyB1 PHE 463 HB3 -0.02 0.27 0.28 -0.04 3.06 3.55 1lbyB1 PHE 463 HD2 -0.08 -0.03 -0.00 -0.04 7.28 7.13 1lbyB1 PHE 463 HE2 -0.68 -0.01 -0.07 -0.04 7.38 6.58 1lbyB1 PHE 463 HZ -0.30 0.01 -0.08 -0.04 7.32 6.91 1lbyB1 LYS 464 H -0.06 0.07 0.19 -0.55 8.42 8.06 1lbyB1 LYS 464 HA -0.00 0.11 0.53 -0.75 4.32 4.19 1lbyB1 LYS 464 HB2 -1.58 0.03 -0.07 -0.04 1.87 0.21 1lbyB1 LYS 464 HB3 -0.43 -0.14 -0.21 -0.04 1.79 0.96 1lbyB1 LYS 464 HG2 -0.11 -0.01 -0.42 -0.04 1.46 0.87 1lbyB1 LYS 464 HG3 -0.13 0.02 -0.05 -0.04 1.46 1.26 1lbyB1 LYS 464 HD2 -0.16 -0.06 -0.10 -0.04 1.69 1.33 1lbyB1 LYS 464 HD3 -0.11 0.00 -0.06 -0.04 1.68 1.47 1lbyB1 LYS 464 HE2 -0.42 0.01 -0.03 -0.04 2.99 2.50 1lbyB1 LYS 464 HE3 -0.69 0.06 -0.10 -0.04 2.99 2.23 1lbyB1 ARG 465 H 0.06 0.36 0.06 -0.55 8.46 8.39 1lbyB1 ARG 465 HA 0.07 0.24 0.51 -0.75 4.34 4.41 1lbyB1 ARG 465 HB2 0.08 -0.12 -0.09 -0.04 1.90 1.73 1lbyB1 ARG 465 HB3 0.06 0.04 0.09 -0.04 1.80 1.95 1lbyB1 ARG 465 HG2 0.02 0.20 -0.15 -0.04 1.67 1.70 1lbyB1 ARG 465 HG3 -0.02 -0.14 -0.42 -0.04 1.67 1.04 1lbyB1 ARG 465 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.04 1lbyB1 ARG 465 HD3 0.05 0.02 -0.06 -0.04 3.22 3.18 1lbyB1 MET 466 H 0.03 0.31 0.19 -0.55 8.47 8.45 1lbyB1 MET 466 HA -0.14 0.38 0.84 -0.75 4.52 4.85 1lbyB1 MET 466 HB2 -0.02 0.00 0.08 -0.04 2.15 2.18 1lbyB1 MET 466 HB3 -0.13 0.00 0.07 -0.04 2.03 1.93 1lbyB1 MET 466 HG2 -0.32 0.01 0.05 -0.04 2.63 2.33 1lbyB1 MET 466 HG3 0.09 -0.01 -0.38 -0.04 2.56 2.21 1lbyB1 MET 466 HE3 0.12 0.01 -0.03 -0.04 2.10 2.16 1lbyB1 ARG 467 H -0.17 0.41 0.42 -0.55 8.46 8.57 1lbyB1 ARG 467 HA -0.24 0.18 0.74 -0.75 4.34 4.26 1lbyB1 ARG 467 HB2 -0.11 -0.02 -0.03 -0.04 1.90 1.70 1lbyB1 ARG 467 HB3 -0.74 -0.07 -0.03 -0.04 1.80 0.92 1lbyB1 ARG 467 HG2 0.23 -0.02 -0.40 -0.04 1.67 1.43 1lbyB1 ARG 467 HG3 0.57 0.01 -0.12 -0.04 1.67 2.08 1lbyB1 ARG 467 HD2 -0.17 -0.04 0.02 -0.04 3.22 2.99 1lbyB1 ARG 467 HD3 -0.08 0.21 0.21 -0.04 3.22 3.52 1lbyB1 ILE 468 H -0.54 0.31 0.01 -0.55 8.25 7.47 1lbyB1 ILE 468 HA -0.35 0.01 0.62 -0.75 4.18 3.71 1lbyB1 ILE 468 HB -0.26 0.06 0.16 -0.04 1.89 1.81 1lbyB1 ILE 468 HG12 -0.65 0.11 -0.02 -0.04 1.49 0.88 1lbyB1 ILE 468 HG13 -0.30 -0.09 -0.55 -0.04 1.21 0.23 1lbyB1 ILE 468 HG23 -0.74 -0.03 -0.05 -0.04 0.93 0.07 1lbyB1 ILE 468 HD13 -0.02 0.01 0.06 -0.04 0.88 0.89 1lbyB1 PHE 469 H 0.20 0.09 0.04 -0.55 8.34 8.11 1lbyB1 PHE 469 HA 0.09 0.28 0.66 -0.75 4.62 4.89 1lbyB1 PHE 469 HB2 0.14 -0.11 0.00 -0.04 3.15 3.14 1lbyB1 PHE 469 HB3 0.18 0.08 0.07 -0.04 3.06 3.36 1lbyB1 PHE 469 HD2 0.09 -0.01 -0.06 -0.04 7.28 7.26 1lbyB1 PHE 469 HE2 -0.15 0.06 -0.10 -0.04 7.38 7.15 1lbyB1 PHE 469 HZ 0.32 0.08 -0.08 -0.04 7.32 7.59 1lbyB1 GLY 470 H 0.26 0.02 -0.13 -0.55 8.43 8.04 1lbyB1 GLY 470 HA2 0.21 0.02 0.25 -0.51 4.01 3.98 1lbyB1 GLY 470 HA3 0.19 0.23 0.45 -0.51 4.01 4.37 1lbyB1 SER 471 H 0.20 0.07 -0.35 -0.55 8.46 7.83 1lbyB1 SER 471 HA 0.06 0.12 0.68 -0.75 4.49 4.59 1lbyB1 SER 471 HB2 0.11 0.32 -0.01 -0.04 3.95 4.32 1lbyB1 SER 471 HB3 0.05 0.05 -0.04 -0.04 3.93 3.95 1lbyB1 ALA 472 H -0.06 0.25 0.00 -0.55 8.40 8.04 1lbyB1 ALA 472 HA -0.08 0.04 0.22 -0.75 4.34 3.77 1lbyB1 ALA 472 HB3 -0.22 0.05 -0.02 -0.04 1.41 1.17 1lbyB1 ALA 473 H -0.12 0.07 -0.16 -0.55 8.40 7.64 1lbyB1 ALA 473 HA -0.19 0.10 0.43 -0.75 4.34 3.92 1lbyB1 ALA 473 HB3 -0.06 0.03 0.00 -0.04 1.41 1.34 1lbyB1 THR 474 H -0.17 0.09 -0.39 -0.55 8.28 7.26 1lbyB1 THR 474 HA -0.35 0.12 0.32 -0.75 4.39 3.73 1lbyB1 THR 474 HB -0.34 0.06 -0.02 -0.04 4.32 3.98 1lbyB1 THR 474 HG23 -0.29 0.01 -0.14 -0.04 1.22 0.76 1lbyB1 GLU 475 H -0.33 0.66 0.00 -0.55 8.60 8.39 1lbyB1 GLU 475 HA -0.83 0.03 0.30 -0.75 4.29 3.04 1lbyB1 GLU 475 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.04 1lbyB1 GLU 475 HB3 0.21 0.04 -0.06 -0.04 1.99 2.14 1lbyB1 GLU 475 HG2 0.17 0.08 -0.05 -0.04 2.34 2.50 1lbyB1 GLU 475 HG3 -0.05 0.10 -0.05 -0.04 2.34 2.30 1lbyB1 LEU 476 H -0.48 0.75 -0.35 -0.55 8.37 7.75 1lbyB1 LEU 476 HA -0.33 0.01 0.40 -0.75 4.35 3.68 1lbyB1 LEU 476 HB2 -0.38 0.16 0.06 -0.04 1.64 1.45 1lbyB1 LEU 476 HB3 -0.25 0.00 -0.14 -0.04 1.64 1.21 1lbyB1 LEU 476 HG -1.39 -0.05 -0.11 -0.04 1.64 0.05 1lbyB1 LEU 476 HD13 -0.37 -0.03 -0.20 -0.04 0.93 0.29 1lbyB1 LEU 476 HD23 -0.36 -0.00 -0.21 -0.04 0.89 0.28 1lbyB1 CYS 477 H -0.48 0.47 -0.52 -0.55 8.50 7.42 1lbyB1 CYS 477 HA -0.33 0.11 0.60 -0.75 4.58 4.21 1lbyB1 CYS 477 HB2 -1.00 0.15 0.15 -0.04 2.97 2.23 1lbyB1 CYS 477 HB3 -2.08 -0.02 -0.00 -0.04 2.97 0.82 1lbyB1 PHE 478 H -0.40 0.29 -0.09 -0.55 8.34 7.59 1lbyB1 PHE 478 HA 0.02 0.08 0.36 -0.75 4.62 4.32 1lbyB1 PHE 478 HB2 0.09 0.08 -0.02 -0.04 3.15 3.26 1lbyB1 PHE 478 HB3 0.53 -0.00 -0.11 -0.04 3.06 3.44 1lbyB1 PHE 478 HD2 -0.19 -0.01 -0.11 -0.04 7.28 6.93 1lbyB1 PHE 478 HE2 -0.52 -0.02 -0.10 -0.04 7.38 6.70 1lbyB1 PHE 478 HZ -0.22 0.02 -0.08 -0.04 7.32 6.99 1lbyB1 PHE 479 H 0.22 0.37 -0.47 -0.55 8.34 7.90 1lbyB1 PHE 479 HA 0.19 0.17 0.53 -0.75 4.62 4.75 1lbyB1 PHE 479 HB2 0.16 -0.09 -0.31 -0.04 3.15 2.87 1lbyB1 PHE 479 HB3 0.04 0.06 -0.07 -0.04 3.06 3.05 1lbyB1 PHE 479 HD2 0.05 0.04 -0.46 -0.04 7.28 6.87 1lbyB1 PHE 479 HE2 0.04 0.08 -0.09 -0.04 7.38 7.36 1lbyB1 PHE 479 HZ 0.05 -0.02 -0.38 -0.04 7.32 6.92 1lbyB1 ALA 480 H -0.04 0.23 -0.40 -0.55 8.40 7.65 1lbyB1 ALA 480 HA -0.37 0.00 0.25 -0.75 4.34 3.48 1lbyB1 ALA 480 HB3 -0.12 0.06 -0.02 -0.04 1.41 1.28 1lbyB1 ASP 481 H -0.04 0.43 -0.26 -0.55 8.40 7.99 1lbyB1 ASP 481 HA -0.05 0.07 0.47 -0.75 4.63 4.37 1lbyB1 ASP 481 HB2 0.06 0.02 0.09 -0.04 2.71 2.83 1lbyB1 ASP 481 HB3 0.20 -0.03 -0.02 -0.04 2.70 2.81 1lbyB1 GLY 482 H -0.16 0.21 -0.81 -0.55 8.43 7.12 1lbyB1 GLY 482 HA2 -0.11 -0.01 0.33 -0.51 4.01 3.71 1lbyB1 GLY 482 HA3 -0.08 0.15 0.50 -0.51 4.01 4.07 1lbyB1 SER 483 H 0.07 0.35 -0.02 -0.55 8.46 8.32 1lbyB1 SER 483 HA -0.10 0.10 0.51 -0.75 4.49 4.25 1lbyB1 SER 483 HB2 -0.14 -0.03 0.06 -0.04 3.95 3.80 1lbyB1 SER 483 HB3 0.07 -0.03 0.08 -0.04 3.93 4.01 1lbyB1 PHE 484 H 0.29 0.41 -0.12 -0.55 8.34 8.37 1lbyB1 PHE 484 HA 0.08 0.16 0.61 -0.75 4.62 4.72 1lbyB1 PHE 484 HB2 0.25 -0.08 -0.31 -0.04 3.15 2.97 1lbyB1 PHE 484 HB3 0.15 -0.01 -0.06 -0.04 3.06 3.10 1lbyB1 PHE 484 HD2 0.14 -0.06 -0.41 -0.04 7.28 6.91 1lbyB1 PHE 484 HE2 -0.14 -0.01 -0.18 -0.04 7.38 7.00 1lbyB1 PHE 484 HZ 0.36 -0.01 -0.12 -0.04 7.32 7.52 1lbyB1 ASP 485 H 0.24 0.49 0.24 -0.55 8.40 8.82 1lbyB1 ASP 485 HA 0.24 0.05 0.57 -0.75 4.63 4.74 1lbyB1 ASP 485 HB2 0.14 0.11 0.03 -0.04 2.71 2.95 1lbyB1 ASP 485 HB3 0.14 -0.00 0.02 -0.04 2.70 2.82 1lbyB1 CYS 486 H 0.19 0.18 0.09 -0.55 8.50 8.42 1lbyB1 CYS 486 HA -0.52 0.11 0.54 -0.75 4.58 3.95 1lbyB1 CYS 486 HB2 -0.18 0.35 0.12 -0.04 2.97 3.22 1lbyB1 CYS 486 HB3 -0.02 0.02 -0.17 -0.04 2.97 2.76 1lbyB1 PHE 487 H -0.49 0.24 0.10 -0.55 8.34 7.63 1lbyB1 PHE 487 HA -0.15 0.25 1.07 -0.75 4.62 5.03 1lbyB1 PHE 487 HB2 -0.09 0.01 -0.10 -0.04 3.15 2.93 1lbyB1 PHE 487 HB3 -0.21 -0.02 -0.02 -0.04 3.06 2.77 1lbyB1 PHE 487 HD2 -0.09 0.01 -0.33 -0.04 7.28 6.83 1lbyB1 PHE 487 HE2 -0.06 -0.09 -0.19 -0.04 7.38 7.00 1lbyB1 PHE 487 HZ -0.38 -0.10 -0.13 -0.04 7.32 6.67 1lbyB1 LEU 488 H -0.73 0.62 0.27 -0.55 8.37 7.99 1lbyB1 LEU 488 HA -0.20 0.30 0.82 -0.75 4.35 4.52 1lbyB1 LEU 488 HB2 -0.33 -0.08 0.09 -0.04 1.64 1.28 1lbyB1 LEU 488 HB3 -0.19 0.07 -0.03 -0.04 1.64 1.45 1lbyB1 LEU 488 HG -0.22 -0.04 -0.60 -0.04 1.64 0.75 1lbyB1 LEU 488 HD13 -0.29 0.01 -0.17 -0.04 0.93 0.44 1lbyB1 LEU 488 HD23 -0.11 0.02 -0.05 -0.04 0.89 0.71 1lbyB1 ASP 489 H -0.13 0.55 0.25 -0.55 8.40 8.52 1lbyB1 ASP 489 HA -0.18 0.21 0.98 -0.75 4.63 4.88 1lbyB1 ASP 489 HB2 -0.18 -0.03 0.05 -0.04 2.71 2.51 1lbyB1 ASP 489 HB3 -0.03 -0.05 0.20 -0.04 2.70 2.78 1lbyB1 ILE 490 H -0.07 0.97 0.44 -0.55 8.25 9.04 1lbyB1 ILE 490 HA -0.03 0.16 0.94 -0.75 4.18 4.49 1lbyB1 ILE 490 HB 0.01 0.06 0.14 -0.04 1.89 2.06 1lbyB1 ILE 490 HG12 -0.04 0.04 -0.21 -0.04 1.49 1.24 1lbyB1 ILE 490 HG13 0.04 -0.03 -0.09 -0.04 1.21 1.09 1lbyB1 ILE 490 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.59 1lbyB1 ILE 490 HD13 0.05 0.02 -0.13 -0.04 0.88 0.78 1lbyB1 ARG 491 H -0.04 0.03 0.06 -0.55 8.46 7.96 1lbyB1 ARG 491 HA 0.05 0.14 0.46 -0.75 4.34 4.23 1lbyB1 ARG 491 HB2 -0.04 -0.12 0.11 -0.04 1.90 1.81 1lbyB1 ARG 491 HB3 0.02 0.02 -0.01 -0.04 1.80 1.79 1lbyB1 ARG 491 HG2 0.10 0.09 -0.03 -0.04 1.67 1.80 1lbyB1 ARG 491 HG3 -0.08 -0.03 -0.18 -0.04 1.67 1.34 1lbyB1 ARG 491 HD2 0.00 0.05 -0.02 -0.04 3.22 3.21 1lbyB1 ARG 491 HD3 -0.18 0.04 -0.02 -0.04 3.22 3.02 1lbyB1 PRO 492 HA 0.01 0.13 0.34 -0.51 4.44 4.40 1lbyB1 PRO 492 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 1lbyB1 PRO 492 HB3 0.02 0.09 0.15 -0.04 2.02 2.23 1lbyB1 PRO 492 HG2 0.03 -0.04 0.09 -0.04 2.03 2.07 1lbyB1 PRO 492 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 1lbyB1 PRO 492 HD2 0.06 -0.01 0.26 -0.04 3.68 3.95 1lbyB1 PRO 492 HD3 0.04 0.27 0.28 -0.04 3.65 4.19 1lbyB1 GLY 493 H 0.02 0.04 -0.31 -0.55 8.43 7.63 1lbyB1 GLY 493 HA2 0.00 0.13 0.42 -0.51 4.01 4.05 1lbyB1 GLY 493 HA3 0.01 -0.02 0.22 -0.51 4.01 3.70 1lbyB1 LYS 494 H -0.01 0.46 -0.62 -0.55 8.42 7.70 1lbyB1 LYS 494 HA -0.03 -0.04 0.15 -0.75 4.32 3.65 1lbyB1 LYS 494 HB2 -0.01 0.07 -0.25 -0.04 1.87 1.63 1lbyB1 LYS 494 HB3 -0.02 0.11 0.05 -0.04 1.79 1.90 1lbyB1 LYS 494 HG2 -0.03 -0.06 -0.37 -0.04 1.46 0.96 1lbyB1 LYS 494 HG3 -0.02 -0.07 -0.26 -0.04 1.46 1.07 1lbyB1 LYS 494 HD2 -0.02 0.07 -0.12 -0.04 1.69 1.58 1lbyB1 LYS 494 HD3 -0.02 0.03 -0.20 -0.04 1.68 1.45 1lbyB1 LYS 494 HE2 -0.01 0.11 -0.06 -0.04 2.99 2.98 1lbyB1 LYS 494 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1lbyB1 MET 495 H -0.05 -0.03 -0.01 -0.55 8.47 7.83 1lbyB1 MET 495 HA -0.04 0.24 0.23 -0.75 4.52 4.20 1lbyB1 MET 495 HB2 -0.07 -0.12 0.10 -0.04 2.15 2.02 1lbyB1 MET 495 HB3 -0.07 -0.04 -0.11 -0.04 2.03 1.78 1lbyB1 MET 495 HG2 -0.01 -0.04 -0.04 -0.04 2.63 2.49 1lbyB1 MET 495 HG3 -0.02 0.11 -0.05 -0.04 2.56 2.56 1lbyB1 MET 495 HE3 0.03 0.01 -0.05 -0.04 2.10 2.05 1lbyB1 LEU 496 H -0.10 0.01 0.09 -0.55 8.37 7.83 1lbyB1 LEU 496 HA -0.14 -0.10 0.36 -0.75 4.35 3.73 1lbyB1 LEU 496 HB2 -0.09 0.43 0.07 -0.04 1.64 2.01 1lbyB1 LEU 496 HB3 -0.13 -0.03 -0.14 -0.04 1.64 1.29 1lbyB1 LEU 496 HG -0.13 -0.02 0.07 -0.04 1.64 1.52 1lbyB1 LEU 496 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1lbyB1 LEU 496 HD23 -0.17 -0.03 -0.01 -0.04 0.89 0.64 1lbyB1 ARG 497 H -0.25 -0.01 0.22 -0.55 8.46 7.87 1lbyB1 ARG 497 HA -0.24 0.46 0.85 -0.75 4.34 4.66 1lbyB1 ARG 497 HB2 -1.03 -0.24 0.03 -0.04 1.90 0.62 1lbyB1 ARG 497 HB3 -0.49 0.12 0.18 -0.04 1.80 1.57 1lbyB1 ARG 497 HG2 -0.16 0.12 -0.24 -0.04 1.67 1.35 1lbyB1 ARG 497 HG3 -0.14 -0.11 0.04 -0.04 1.67 1.43 1lbyB1 ARG 497 HD2 -0.11 0.32 0.08 -0.04 3.22 3.48 1lbyB1 ARG 497 HD3 -0.05 0.03 0.05 -0.04 3.22 3.21 1lbyB1 ILE 498 H -0.33 0.44 0.08 -0.55 8.25 7.88 1lbyB1 ILE 498 HA -0.24 0.02 0.20 -0.75 4.18 3.40 1lbyB1 ILE 498 HB -0.19 0.15 0.16 -0.04 1.89 1.97 1lbyB1 ILE 498 HG12 -0.58 0.08 -0.09 -0.04 1.49 0.86 1lbyB1 ILE 498 HG13 -0.68 -0.14 -0.15 -0.04 1.21 0.20 1lbyB1 ILE 498 HG23 -0.21 0.00 0.09 -0.04 0.93 0.78 1lbyB1 ILE 498 HD13 -0.09 -0.01 -0.21 -0.04 0.88 0.53 1lbyB1 TYR 499 H -0.69 0.22 -0.18 -0.55 8.29 7.09 1lbyB1 TYR 499 HA -0.19 0.04 0.15 -0.75 4.56 3.81 1lbyB1 TYR 499 HB2 -0.09 -0.06 -0.35 -0.04 3.06 2.52 1lbyB1 TYR 499 HB3 -0.13 0.08 -0.14 -0.04 2.98 2.75 1lbyB1 TYR 499 HD2 -0.08 0.03 -0.21 -0.04 7.15 6.84 1lbyB1 TYR 499 HE2 -0.04 0.05 -0.09 -0.04 6.85 6.73 1lbyB1 ASP 500 H -0.40 0.61 -0.50 -0.55 8.40 7.56 1lbyB1 ASP 500 HA -0.02 0.01 0.65 -0.75 4.63 4.51 1lbyB1 ASP 500 HB2 -0.21 0.31 0.20 -0.04 2.71 2.97 1lbyB1 ASP 500 HB3 -0.14 -0.10 -0.04 -0.04 2.70 2.39 1lbyB1 ALA 501 H -0.17 0.42 -0.09 -0.55 8.40 8.00 1lbyB1 ALA 501 HA -0.16 0.11 0.47 -0.75 4.34 4.01 1lbyB1 ALA 501 HB3 -0.12 0.02 -0.18 -0.04 1.41 1.09 1lbyB1 ALA 502 H -0.14 0.64 0.05 -0.55 8.40 8.40 1lbyB1 ALA 502 HA -0.01 0.05 0.12 -0.75 4.34 3.74 1lbyB1 ALA 502 HB3 -0.15 0.02 -0.02 -0.04 1.41 1.22 1lbyB1 ALA 503 H -0.03 0.14 -0.29 -0.55 8.40 7.68 1lbyB1 ALA 503 HA 0.07 0.13 0.44 -0.75 4.34 4.22 1lbyB1 ALA 503 HB3 0.04 0.00 -0.21 -0.04 1.41 1.20 1lbyB1 GLY 504 H -0.07 0.10 -0.36 -0.55 8.43 7.56 1lbyB1 GLY 504 HA2 -0.11 0.11 0.32 -0.51 4.01 3.82 1lbyB1 GLY 504 HA3 -0.17 0.05 0.20 -0.51 4.01 3.58 1lbyB1 VAL 505 H -0.05 0.70 -0.14 -0.55 8.24 8.20 1lbyB1 VAL 505 HA -0.01 0.01 0.32 -0.75 4.13 3.70 1lbyB1 VAL 505 HB 0.05 0.08 0.01 -0.04 2.12 2.22 1lbyB1 VAL 505 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 1lbyB1 VAL 505 HG23 -0.04 0.08 -0.12 -0.04 0.95 0.83 1lbyB1 PHE 506 H 0.18 0.55 -0.17 -0.55 8.34 8.35 1lbyB1 PHE 506 HA 0.01 0.02 0.22 -0.75 4.62 4.12 1lbyB1 PHE 506 HB2 0.03 0.04 0.04 -0.04 3.15 3.22 1lbyB1 PHE 506 HB3 -0.01 0.00 0.02 -0.04 3.06 3.03 1lbyB1 PHE 506 HD2 -0.01 0.00 -0.21 -0.04 7.28 7.02 1lbyB1 PHE 506 HE2 0.04 0.20 -0.38 -0.04 7.38 7.20 1lbyB1 PHE 506 HZ 0.12 0.03 -0.40 -0.04 7.32 7.03 1lbyB1 ILE 507 H 0.09 0.51 -0.40 -0.55 8.25 7.89 1lbyB1 ILE 507 HA -0.05 0.03 0.36 -0.75 4.18 3.76 1lbyB1 ILE 507 HB -0.04 0.06 0.04 -0.04 1.89 1.91 1lbyB1 ILE 507 HG12 0.03 -0.04 -0.39 -0.04 1.49 1.05 1lbyB1 ILE 507 HG13 0.09 -0.09 -0.14 -0.04 1.21 1.03 1lbyB1 ILE 507 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.60 1lbyB1 ILE 507 HD13 0.01 0.00 -0.38 -0.04 0.88 0.47 1lbyB1 ALA 508 H -0.03 0.60 -0.17 -0.55 8.40 8.26 1lbyB1 ALA 508 HA -0.08 0.05 0.28 -0.75 4.34 3.84 1lbyB1 ALA 508 HB3 0.15 0.00 0.00 -0.04 1.41 1.53 1lbyB1 GLU 509 H -0.03 0.73 -0.01 -0.55 8.60 8.74 1lbyB1 GLU 509 HA -0.02 0.24 0.53 -0.75 4.29 4.29 1lbyB1 GLU 509 HB2 -0.09 0.06 0.06 -0.04 2.09 2.07 1lbyB1 GLU 509 HB3 -0.08 -0.02 -0.02 -0.04 1.99 1.84 1lbyB1 GLU 509 HG2 -0.01 0.12 0.13 -0.04 2.34 2.53 1lbyB1 GLU 509 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1lbyB1 LYS 510 H -0.25 0.50 -0.35 -0.55 8.42 7.77 1lbyB1 LYS 510 HA -0.18 0.02 0.46 -0.75 4.32 3.86 1lbyB1 LYS 510 HB2 -0.26 0.14 0.07 -0.04 1.87 1.79 1lbyB1 LYS 510 HB3 -0.18 -0.12 -0.08 -0.04 1.79 1.36 1lbyB1 LYS 510 HG2 -0.73 -0.03 -0.03 -0.04 1.46 0.63 1lbyB1 LYS 510 HG3 -0.76 -0.10 -0.14 -0.04 1.46 0.42 1lbyB1 LYS 510 HD2 -0.13 0.06 0.00 -0.04 1.69 1.58 1lbyB1 LYS 510 HD3 -0.19 -0.00 0.01 -0.04 1.68 1.45 1lbyB1 LYS 510 HE2 -0.38 -0.01 -0.14 -0.04 2.99 2.42 1lbyB1 LYS 510 HE3 -0.07 -0.09 -0.34 -0.04 2.99 2.44 1lbyB1 ALA 511 H -0.12 0.30 -0.57 -0.55 8.40 7.46 1lbyB1 ALA 511 HA -0.13 0.13 0.58 -0.75 4.34 4.16 1lbyB1 ALA 511 HB3 -0.15 -0.03 0.08 -0.04 1.41 1.26 1lbyB1 GLY 512 H -0.08 0.48 -0.42 -0.55 8.43 7.87 1lbyB1 GLY 512 HA2 -0.05 0.02 0.29 -0.51 4.01 3.77 1lbyB1 GLY 512 HA3 -0.05 0.08 0.69 -0.51 4.01 4.21 1lbyB1 GLY 513 H -0.02 0.48 0.04 -0.55 8.43 8.38 1lbyB1 GLY 513 HA2 0.16 0.07 0.52 -0.51 4.01 4.25 1lbyB1 GLY 513 HA3 0.27 -0.05 0.07 -0.51 4.01 3.78 1lbyB1 LYS 514 H 0.11 0.59 0.28 -0.55 8.42 8.85 1lbyB1 LYS 514 HA -0.07 0.10 0.81 -0.75 4.32 4.41 1lbyB1 LYS 514 HB2 -0.08 -0.05 0.05 -0.04 1.87 1.75 1lbyB1 LYS 514 HB3 -0.26 0.02 0.10 -0.04 1.79 1.61 1lbyB1 LYS 514 HG2 -0.69 -0.00 -0.21 -0.04 1.46 0.52 1lbyB1 LYS 514 HG3 -0.20 0.00 -0.02 -0.04 1.46 1.20 1lbyB1 LYS 514 HD2 -0.10 -0.03 0.01 -0.04 1.69 1.53 1lbyB1 LYS 514 HD3 -0.32 -0.02 -0.05 -0.04 1.68 1.24 1lbyB1 LYS 514 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1lbyB1 LYS 514 HE3 -0.20 0.02 -0.08 -0.04 2.99 2.69 1lbyB1 VAL 515 H -0.03 0.21 0.06 -0.55 8.24 7.93 1lbyB1 VAL 515 HA 0.03 0.42 1.17 -0.75 4.13 4.99 1lbyB1 VAL 515 HB 0.02 -0.05 0.06 -0.04 2.12 2.10 1lbyB1 VAL 515 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1lbyB1 VAL 515 HG23 0.08 0.03 -0.29 -0.04 0.95 0.73 1lbyB1 THR 516 H 0.10 0.54 0.24 -0.55 8.28 8.62 1lbyB1 THR 516 HA 0.02 0.04 0.89 -0.75 4.39 4.59 1lbyB1 THR 516 HB 0.05 0.07 -0.44 -0.04 4.32 3.96 1lbyB1 THR 516 HG23 -0.11 0.03 -0.38 -0.04 1.22 0.73 1lbyB1 GLU 517 H 0.03 0.73 0.13 -0.55 8.60 8.95 1lbyB1 GLU 517 HA 0.02 0.31 0.61 -0.75 4.29 4.48 1lbyB1 GLU 517 HB2 0.02 0.24 0.10 -0.04 2.09 2.40 1lbyB1 GLU 517 HB3 0.02 -0.18 0.06 -0.04 1.99 1.84 1lbyB1 GLU 517 HG2 0.01 0.05 0.07 -0.04 2.34 2.42 1lbyB1 GLU 517 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1lbyB1 LEU 518 H 0.01 0.13 0.04 -0.55 8.37 8.01 1lbyB1 LEU 518 HA 0.01 0.12 0.10 -0.75 4.35 3.82 1lbyB1 LEU 518 HB2 0.00 -0.09 0.10 -0.04 1.64 1.62 1lbyB1 LEU 518 HB3 0.01 0.03 -0.04 -0.04 1.64 1.59 1lbyB1 LEU 518 HG 0.01 0.07 -0.04 -0.04 1.64 1.64 1lbyB1 LEU 518 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.87 1lbyB1 LEU 518 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 1lbyB1 ASP 519 H 0.02 -0.07 -0.45 -0.55 8.40 7.36 1lbyB1 ASP 519 HA 0.02 0.22 0.51 -0.75 4.63 4.63 1lbyB1 ASP 519 HB2 0.02 0.06 -0.01 -0.04 2.71 2.74 1lbyB1 ASP 519 HB3 0.02 0.04 0.01 -0.04 2.70 2.72 1lbyB1 GLY 520 H 0.05 0.32 -0.26 -0.55 8.43 8.00 1lbyB1 GLY 520 HA2 0.16 0.06 0.18 -0.51 4.01 3.90 1lbyB1 GLY 520 HA3 0.09 0.21 0.74 -0.51 4.01 4.53 1lbyB1 GLU 521 H 0.04 -0.05 -0.10 -0.55 8.60 7.93 1lbyB1 GLU 521 HA 0.02 0.12 0.57 -0.75 4.29 4.25 1lbyB1 GLU 521 HB2 0.02 -0.01 0.05 -0.04 2.09 2.12 1lbyB1 GLU 521 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 1lbyB1 GLU 521 HG2 0.02 -0.09 0.10 -0.04 2.34 2.33 1lbyB1 GLU 521 HG3 0.02 0.04 0.02 -0.04 2.34 2.37 1lbyB1 SER 522 H 0.02 0.12 0.17 -0.55 8.46 8.22 1lbyB1 SER 522 HA 0.01 0.18 0.46 -0.75 4.49 4.39 1lbyB1 SER 522 HB2 0.02 -0.02 0.18 -0.04 3.95 4.08 1lbyB1 SER 522 HB3 0.01 0.13 0.17 -0.04 3.93 4.20 1lbyB1 LEU 523 H 0.03 0.26 0.18 -0.55 8.37 8.29 1lbyB1 LEU 523 HA 0.02 0.20 0.71 -0.75 4.35 4.53 1lbyB1 LEU 523 HB2 0.04 0.08 -0.02 -0.04 1.64 1.69 1lbyB1 LEU 523 HB3 0.03 -0.05 0.07 -0.04 1.64 1.65 1lbyB1 LEU 523 HG 0.01 -0.01 -0.15 -0.04 1.64 1.46 1lbyB1 LEU 523 HD13 0.02 0.03 -0.30 -0.04 0.93 0.64 1lbyB1 LEU 523 HD23 0.02 0.05 -0.27 -0.04 0.89 0.65 1lbyB1 GLY 524 H 0.03 0.12 -0.09 -0.55 8.43 7.94 1lbyB1 GLY 524 HA2 0.06 0.07 0.29 -0.51 4.01 3.92 1lbyB1 GLY 524 HA3 0.04 0.12 0.29 -0.51 4.01 3.96 1lbyB1 ASN 525 H 0.03 0.13 -0.49 -0.55 8.53 7.65 1lbyB1 ASN 525 HA 0.02 0.16 0.82 -0.75 4.76 5.00 1lbyB1 ASN 525 HB2 0.01 -0.02 -0.01 -0.04 2.88 2.82 1lbyB1 ASN 525 HB3 0.01 0.04 0.11 -0.04 2.79 2.90 1lbyB1 ASN 525 HD21 0.00 0.04 -0.09 -0.04 7.03 6.95 1lbyB1 ASN 525 HD22 0.01 -0.10 -0.23 -0.04 7.74 7.38 1lbyB1 LYS 526 H 0.05 0.68 -0.28 -0.55 8.42 8.31 1lbyB1 LYS 526 HA 0.03 0.10 0.73 -0.75 4.32 4.42 1lbyB1 LYS 526 HB2 0.06 -0.01 0.10 -0.04 1.87 1.97 1lbyB1 LYS 526 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 1lbyB1 LYS 526 HG2 0.02 -0.03 0.12 -0.04 1.46 1.54 1lbyB1 LYS 526 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1lbyB1 LYS 526 HD2 0.00 -0.01 0.10 -0.04 1.69 1.74 1lbyB1 LYS 526 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 1lbyB1 LYS 526 HE2 -0.02 -0.08 -0.03 -0.04 2.99 2.82 1lbyB1 LYS 526 HE3 -0.02 0.30 0.11 -0.04 2.99 3.34 1lbyB1 LYS 527 H 0.03 0.10 0.17 -0.55 8.42 8.17 1lbyB1 LYS 527 HA 0.09 0.24 0.50 -0.75 4.32 4.40 1lbyB1 LYS 527 HB2 0.03 0.06 0.09 -0.04 1.87 2.00 1lbyB1 LYS 527 HB3 0.04 -0.13 0.01 -0.04 1.79 1.67 1lbyB1 LYS 527 HG2 0.04 -0.05 -0.16 -0.04 1.46 1.25 1lbyB1 LYS 527 HG3 0.01 0.07 -0.04 -0.04 1.46 1.47 1lbyB1 LYS 527 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 1lbyB1 LYS 527 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1lbyB1 LYS 527 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1lbyB1 LYS 527 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.89 1lbyB1 PHE 528 H 0.24 0.73 0.24 -0.55 8.34 9.00 1lbyB1 PHE 528 HA 0.04 0.07 0.86 -0.75 4.62 4.83 1lbyB1 PHE 528 HB2 -0.00 0.08 0.19 -0.04 3.15 3.37 1lbyB1 PHE 528 HB3 0.22 -0.04 0.06 -0.04 3.06 3.26 1lbyB1 PHE 528 HD2 0.06 -0.03 -0.39 -0.04 7.28 6.88 1lbyB1 PHE 528 HE2 -0.01 0.05 -0.23 -0.04 7.38 7.15 1lbyB1 PHE 528 HZ -0.03 -0.04 -0.24 -0.04 7.32 6.97 1lbyB1 ASP 529 H 0.07 0.42 -0.20 -0.55 8.40 8.15 1lbyB1 ASP 529 HA 0.13 0.18 0.52 -0.75 4.63 4.71 1lbyB1 ASP 529 HB2 0.07 -0.08 0.17 -0.04 2.71 2.83 1lbyB1 ASP 529 HB3 0.10 0.15 -0.07 -0.04 2.70 2.83 1lbyB1 MET 530 H 0.06 0.20 0.15 -0.55 8.47 8.33 1lbyB1 MET 530 HA 0.09 0.11 0.36 -0.75 4.52 4.33 1lbyB1 MET 530 HB2 0.05 0.04 0.05 -0.04 2.15 2.25 1lbyB1 MET 530 HB3 0.08 0.11 0.03 -0.04 2.03 2.21 1lbyB1 MET 530 HG2 0.07 -0.08 0.01 -0.04 2.63 2.60 1lbyB1 MET 530 HG3 0.05 0.07 -0.01 -0.04 2.56 2.63 1lbyB1 MET 530 HE3 0.09 0.02 -0.16 -0.04 2.10 2.01 1lbyB1 GLN 531 H 0.03 -0.04 -0.09 -0.55 8.47 7.82 1lbyB1 GLN 531 HA 0.01 0.20 0.47 -0.75 4.36 4.28 1lbyB1 GLN 531 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.05 1lbyB1 GLN 531 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1lbyB1 GLN 531 HG2 0.02 0.06 0.02 -0.04 2.40 2.45 1lbyB1 GLN 531 HG3 0.02 0.02 -0.01 -0.04 2.39 2.38 1lbyB1 GLN 531 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 1lbyB1 GLN 531 HE22 0.02 0.05 0.00 -0.04 7.69 7.72 1lbyB1 GLU 532 H -0.01 -0.01 -0.41 -0.55 8.60 7.62 1lbyB1 GLU 532 HA -0.02 0.05 0.45 -0.75 4.29 4.01 1lbyB1 GLU 532 HB2 -0.01 -0.11 0.13 -0.04 2.09 2.07 1lbyB1 GLU 532 HB3 -0.07 -0.03 0.16 -0.04 1.99 2.01 1lbyB1 GLU 532 HG2 -0.02 -0.00 0.09 -0.04 2.34 2.37 1lbyB1 GLU 532 HG3 -0.06 0.07 -0.11 -0.04 2.34 2.20 1lbyB1 ARG 533 H -0.04 0.17 0.29 -0.55 8.46 8.33 1lbyB1 ARG 533 HA -0.10 0.27 0.85 -0.75 4.34 4.60 1lbyB1 ARG 533 HB2 -0.04 -0.06 -0.02 -0.04 1.90 1.74 1lbyB1 ARG 533 HB3 -0.06 0.23 0.09 -0.04 1.80 2.01 1lbyB1 ARG 533 HG2 -0.04 0.08 -0.48 -0.04 1.67 1.18 1lbyB1 ARG 533 HG3 -0.03 -0.13 0.03 -0.04 1.67 1.50 1lbyB1 ARG 533 HD2 -0.02 -0.10 0.02 -0.04 3.22 3.08 1lbyB1 ARG 533 HD3 -0.02 0.04 0.07 -0.04 3.22 3.27 1lbyB1 LEU 534 H -0.07 0.48 0.02 -0.55 8.37 8.25 1lbyB1 LEU 534 HA -0.03 0.07 0.52 -0.75 4.35 4.16 1lbyB1 LEU 534 HB2 -0.03 0.10 0.01 -0.04 1.64 1.69 1lbyB1 LEU 534 HB3 -0.04 0.17 -0.16 -0.04 1.64 1.57 1lbyB1 LEU 534 HG -0.08 -0.06 -0.38 -0.04 1.64 1.07 1lbyB1 LEU 534 HD13 -0.05 -0.01 -0.30 -0.04 0.93 0.53 1lbyB1 LEU 534 HD23 -0.10 -0.03 -0.54 -0.04 0.89 0.18 1lbyB1 ASN 535 H -0.02 0.15 0.19 -0.55 8.53 8.30 1lbyB1 ASN 535 HA -0.03 0.09 0.72 -0.75 4.76 4.78 1lbyB1 ASN 535 HB2 -0.01 -0.18 0.14 -0.04 2.88 2.79 1lbyB1 ASN 535 HB3 -0.01 0.16 0.13 -0.04 2.79 3.03 1lbyB1 ASN 535 HD21 -0.02 0.36 -0.28 -0.04 7.03 7.05 1lbyB1 ASN 535 HD22 -0.03 0.17 -0.07 -0.04 7.74 7.76 1lbyB1 ILE 536 H -0.01 0.70 0.35 -0.55 8.25 8.74 1lbyB1 ILE 536 HA 0.03 0.38 1.00 -0.75 4.18 4.84 1lbyB1 ILE 536 HB 0.19 -0.17 -0.05 -0.04 1.89 1.82 1lbyB1 ILE 536 HG12 0.01 0.16 -0.28 -0.04 1.49 1.34 1lbyB1 ILE 536 HG13 0.01 -0.11 -0.70 -0.04 1.21 0.37 1lbyB1 ILE 536 HG23 0.13 0.02 -0.30 -0.04 0.93 0.74 1lbyB1 ILE 536 HD13 -0.04 -0.03 -0.24 -0.04 0.88 0.54 1lbyB1 VAL 537 H 0.06 0.57 0.17 -0.55 8.24 8.49 1lbyB1 VAL 537 HA -0.05 0.12 0.81 -0.75 4.13 4.26 1lbyB1 VAL 537 HB 0.06 0.00 -0.06 -0.04 2.12 2.08 1lbyB1 VAL 537 HG13 -0.23 0.01 -0.19 -0.04 0.97 0.51 1lbyB1 VAL 537 HG23 -0.04 -0.00 -0.35 -0.04 0.95 0.52 1lbyB1 ALA 538 H -0.11 0.55 0.25 -0.55 8.40 8.55 1lbyB1 ALA 538 HA -0.01 0.36 1.00 -0.75 4.34 4.93 1lbyB1 ALA 538 HB3 -0.34 -0.08 0.01 -0.04 1.41 0.96 1lbyB1 ALA 539 H 0.01 0.45 0.25 -0.55 8.40 8.56 1lbyB1 ALA 539 HA 0.02 0.22 0.52 -0.75 4.34 4.35 1lbyB1 ALA 539 HB3 0.07 0.02 -0.07 -0.04 1.41 1.39 1lbyB1 ASN 540 H 0.28 0.20 0.17 -0.55 8.53 8.64 1lbyB1 ASN 540 HA 0.16 0.19 0.68 -0.75 4.76 5.04 1lbyB1 ASN 540 HB2 0.07 -0.05 0.18 -0.04 2.88 3.04 1lbyB1 ASN 540 HB3 0.11 0.41 0.18 -0.04 2.79 3.44 1lbyB1 ASN 540 HD21 0.10 0.90 -0.02 -0.04 7.03 7.97 1lbyB1 ASN 540 HD22 0.13 0.06 -0.14 -0.04 7.74 7.75 1lbyB1 GLU 541 H 0.06 0.29 0.21 -0.55 8.60 8.61 1lbyB1 GLU 541 HA 0.06 0.07 0.33 -0.75 4.29 3.99 1lbyB1 GLU 541 HB2 0.03 0.05 0.19 -0.04 2.09 2.32 1lbyB1 GLU 541 HB3 0.03 0.03 -0.03 -0.04 1.99 1.98 1lbyB1 GLU 541 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 1lbyB1 GLU 541 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1lbyB1 LYS 542 H 0.06 0.10 -0.20 -0.55 8.42 7.83 1lbyB1 LYS 542 HA 0.05 0.10 0.43 -0.75 4.32 4.15 1lbyB1 LYS 542 HB2 0.05 0.06 0.04 -0.04 1.87 1.97 1lbyB1 LYS 542 HB3 0.04 0.02 0.04 -0.04 1.79 1.86 1lbyB1 LYS 542 HG2 0.04 -0.11 0.02 -0.04 1.46 1.37 1lbyB1 LYS 542 HG3 0.03 0.06 0.02 -0.04 1.46 1.53 1lbyB1 LYS 542 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 1lbyB1 LYS 542 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 1lbyB1 LYS 542 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1lbyB1 LYS 542 HE3 0.03 0.02 0.01 -0.04 2.99 3.00 1lbyB1 LEU 543 H 0.09 0.09 -0.28 -0.55 8.37 7.73 1lbyB1 LEU 543 HA 0.06 0.08 0.31 -0.75 4.35 4.05 1lbyB1 LEU 543 HB2 0.09 0.33 0.05 -0.04 1.64 2.07 1lbyB1 LEU 543 HB3 0.12 -0.04 0.06 -0.04 1.64 1.73 1lbyB1 LEU 543 HG 0.07 -0.05 -0.27 -0.04 1.64 1.35 1lbyB1 LEU 543 HD13 0.07 -0.03 -0.38 -0.04 0.93 0.54 1lbyB1 LEU 543 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.79 1lbyB1 HIS 544 H 0.17 0.55 -0.28 -0.55 8.41 8.31 1lbyB1 HIS 544 HA 0.02 -0.05 0.08 -0.75 4.63 3.92 1lbyB1 HIS 544 HB2 0.03 0.07 -0.17 -0.04 3.26 3.15 1lbyB1 HIS 544 HB3 0.03 0.07 0.01 -0.04 3.20 3.27 1lbyB1 HIS 544 HD2 -0.03 -0.02 -0.21 -0.04 6.97 6.67 1lbyB1 HIS 544 HE1 0.01 -0.02 -0.18 -0.04 7.75 7.52 1lbyB1 PRO 545 HA 0.07 0.02 0.39 -0.51 4.44 4.41 1lbyB1 PRO 545 HB2 0.04 0.02 -0.10 -0.04 2.28 2.20 1lbyB1 PRO 545 HB3 0.07 -0.01 0.08 -0.04 2.02 2.11 1lbyB1 PRO 545 HG2 0.06 0.21 -0.01 -0.04 2.03 2.26 1lbyB1 PRO 545 HG3 0.07 -0.01 0.06 -0.04 2.03 2.11 1lbyB1 PRO 545 HD2 0.15 0.28 -0.09 -0.04 3.68 3.98 1lbyB1 PRO 545 HD3 0.20 0.02 0.08 -0.04 3.65 3.91 1lbyB1 LYS 546 H 0.02 0.37 -0.61 -0.55 8.42 7.65 1lbyB1 LYS 546 HA 0.01 0.00 0.44 -0.75 4.32 4.01 1lbyB1 LYS 546 HB2 0.02 0.38 0.16 -0.04 1.87 2.39 1lbyB1 LYS 546 HB3 0.01 -0.12 -0.04 -0.04 1.79 1.60 1lbyB1 LYS 546 HG2 0.02 -0.08 0.02 -0.04 1.46 1.38 1lbyB1 LYS 546 HG3 0.03 0.13 0.04 -0.04 1.46 1.61 1lbyB1 LYS 546 HD2 0.04 0.03 -0.07 -0.04 1.69 1.64 1lbyB1 LYS 546 HD3 0.02 -0.17 -0.00 -0.04 1.68 1.49 1lbyB1 LYS 546 HE2 0.02 -0.08 0.02 -0.04 2.99 2.91 1lbyB1 LYS 546 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 1lbyB1 LEU 547 H -0.06 0.51 -0.05 -0.55 8.37 8.22 1lbyB1 LEU 547 HA 0.00 -0.00 0.37 -0.75 4.35 3.96 1lbyB1 LEU 547 HB2 -0.16 0.11 -0.02 -0.04 1.64 1.53 1lbyB1 LEU 547 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.49 1lbyB1 LEU 547 HG 0.04 -0.03 -0.10 -0.04 1.64 1.51 1lbyB1 LEU 547 HD13 -0.03 0.04 -0.22 -0.04 0.93 0.67 1lbyB1 LEU 547 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.90 1lbyB1 LEU 548 H -0.11 0.34 -0.42 -0.55 8.37 7.63 1lbyB1 LEU 548 HA -0.05 0.07 0.43 -0.75 4.35 4.05 1lbyB1 LEU 548 HB2 -0.02 0.16 0.07 -0.04 1.64 1.81 1lbyB1 LEU 548 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.56 1lbyB1 LEU 548 HG -0.31 0.12 -0.10 -0.04 1.64 1.31 1lbyB1 LEU 548 HD13 0.13 -0.03 -0.11 -0.04 0.93 0.87 1lbyB1 LEU 548 HD23 -0.06 0.00 -0.28 -0.04 0.89 0.51 1lbyB1 GLU 549 H -0.01 0.40 -0.12 -0.55 8.60 8.32 1lbyB1 GLU 549 HA 0.01 0.05 0.47 -0.75 4.29 4.06 1lbyB1 GLU 549 HB2 0.00 0.08 0.15 -0.04 2.09 2.29 1lbyB1 GLU 549 HB3 0.00 0.00 -0.04 -0.04 1.99 1.91 1lbyB1 GLU 549 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 1lbyB1 GLU 549 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1lbyB1 LEU 550 H 0.01 0.48 -0.17 -0.55 8.37 8.14 1lbyB1 LEU 550 HA 0.03 0.00 0.38 -0.75 4.35 4.01 1lbyB1 LEU 550 HB2 0.01 0.02 0.08 -0.04 1.64 1.70 1lbyB1 LEU 550 HB3 0.04 0.01 0.19 -0.04 1.64 1.84 1lbyB1 LEU 550 HG 0.22 0.00 -0.17 -0.04 1.64 1.66 1lbyB1 LEU 550 HD13 0.08 0.01 -0.01 -0.04 0.93 0.97 1lbyB1 LEU 550 HD23 -0.09 -0.04 -0.04 -0.04 0.89 0.68 1lbyB1 ILE 551 H 0.04 0.70 -0.09 -0.55 8.25 8.36 1lbyB1 ILE 551 HA 0.14 -0.03 0.22 -0.75 4.18 3.76 1lbyB1 ILE 551 HB 0.06 -0.11 0.08 -0.04 1.89 1.88 1lbyB1 ILE 551 HG12 -0.01 0.31 0.16 -0.04 1.49 1.92 1lbyB1 ILE 551 HG13 0.02 0.11 -0.22 -0.04 1.21 1.07 1lbyB1 ILE 551 HG23 0.06 -0.02 0.01 -0.04 0.93 0.94 1lbyB1 ILE 551 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.75 1lbyB1 LYS 552 H 0.03 0.18 -1.03 -0.55 8.42 7.05 1lbyB1 LYS 552 HA 0.02 -0.01 0.19 -0.75 4.32 3.76 1lbyB1 LYS 552 HB2 0.01 0.34 0.13 -0.04 1.87 2.32 1lbyB1 LYS 552 HB3 0.01 -0.08 0.07 -0.04 1.79 1.74 1lbyB1 LYS 552 HG2 0.01 -0.09 0.04 -0.04 1.46 1.37 1lbyB1 LYS 552 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1lbyB1 LYS 552 HD2 0.01 0.01 0.08 -0.04 1.69 1.74 1lbyB1 LYS 552 HD3 0.01 -0.09 0.00 -0.04 1.68 1.56 1lbyB1 LYS 552 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.83 1lbyB1 LYS 552 HE3 0.01 0.31 -0.14 -0.04 2.99 3.13