============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 8 1.000 16.912 -9.048 49.025 -99.200 -91.000 HIS 12 0.900 11.872 -1.707 49.050 -99.200 -91.000 HIS 15 0.900 13.339 -4.903 48.838 -99.200 -91.000 PHE 27 1.000 35.814 -3.102 41.538 -99.200 -91.000 PHE 28 1.000 37.585 -2.412 49.540 -99.200 -91.000 TYR 36 0.840 21.986 -18.026 50.402 -99.200 -91.000 TYR 40 0.840 5.811 -17.498 49.649 -99.200 -91.000 TYR 44 0.840 2.474 -15.912 51.162 -99.200 -91.000 PHE 45 1.000 3.757 -18.900 54.872 -99.200 -91.000 PHE 49 1.000 1.897 -10.414 53.057 -99.200 -91.000 TYR 66 0.840 20.114 -5.335 41.317 -99.200 -91.000 PHE 74 1.000 8.804 -18.022 57.158 -99.200 -91.000 PHE 75 1.000 5.506 -22.896 56.524 -99.200 -91.000 PHE 85 1.000 20.097 -18.695 56.936 -99.200 -91.000 TYR 89 0.840 20.431 -22.303 53.703 -99.200 -91.000 PHE 102 1.000 18.933 -11.626 57.843 -99.200 -91.000 PHE 104 1.000 20.170 -15.879 60.828 -99.200 -91.000 PHE 114 1.000 24.180 -17.481 65.466 -99.200 -91.000 TYR 123 0.840 29.871 -4.054 55.623 -99.200 -91.000 TYR 155 0.840 7.212 6.227 48.626 -99.200 -91.000 TYR 159 0.840 4.853 4.861 36.063 -99.200 -91.000 PHE 160 1.000 1.070 -3.091 41.838 -99.200 -91.000 HIS 167 0.900 -11.033 -16.798 29.286 -99.200 -91.000 PHE 169 1.000 -15.853 -2.420 20.215 -99.200 -91.000 TYR 189 0.840 -6.040 1.599 39.438 -99.200 -91.000 HIS 194 0.900 6.917 -5.850 27.825 -99.200 -91.000 PHE 202 1.000 0.588 5.210 26.946 -99.200 -91.000 PHE 209 1.000 -16.248 -11.149 41.008 -99.200 -91.000 TYR 213 0.840 -6.115 -6.814 39.453 -99.200 -91.000 TYR 216 0.840 -10.837 -0.783 24.647 -99.200 -91.000 PHE 220 1.000 -3.240 -6.066 20.820 -99.200 -91.000 TYR 225 0.840 -7.703 -18.575 26.381 -99.200 -91.000 PHE 236 1.000 -8.751 5.698 41.561 -99.200 -91.000 PHE 243 1.000 -21.235 2.716 35.337 -99.200 -91.000 PHE 272 1.000 7.473 16.918 23.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4mB1 MET 301 HA 0.00 -0.16 0.24 -0.75 4.52 3.85 1s4mB1 MET 301 HB2 -0.03 -0.01 -0.37 -0.04 2.15 1.70 1s4mB1 MET 301 HB3 -0.02 0.03 -0.42 -0.04 2.03 1.58 1s4mB1 MET 301 HG2 -0.02 -0.07 -0.12 -0.04 2.63 2.37 1s4mB1 MET 301 HG3 -0.01 0.01 -0.05 -0.04 2.56 2.47 1s4mB1 MET 301 HE3 -0.02 0.01 -0.16 -0.04 2.10 1.89 1s4mB1 VAL 302 H 0.02 0.49 0.25 -0.55 8.24 8.44 1s4mB1 VAL 302 HA 0.05 0.12 0.80 -0.75 4.13 4.35 1s4mB1 VAL 302 HB 0.07 -0.05 -0.00 -0.04 2.12 2.09 1s4mB1 VAL 302 HG13 0.04 0.03 -0.02 -0.04 0.97 0.97 1s4mB1 VAL 302 HG23 0.07 -0.02 -0.17 -0.04 0.95 0.79 1s4mB1 VAL 303 H 0.04 0.63 0.44 -0.55 8.24 8.81 1s4mB1 VAL 303 HA -0.03 0.33 1.16 -0.75 4.13 4.83 1s4mB1 VAL 303 HB 0.06 -0.04 0.06 -0.04 2.12 2.16 1s4mB1 VAL 303 HG13 0.10 -0.04 -0.25 -0.04 0.97 0.73 1s4mB1 VAL 303 HG23 -0.02 0.05 -0.27 -0.04 0.95 0.68 1s4mB1 SER 304 H -0.01 0.49 0.45 -0.55 8.46 8.84 1s4mB1 SER 304 HA 0.05 0.32 1.25 -0.75 4.49 5.35 1s4mB1 SER 304 HB2 0.18 -0.09 -0.09 -0.04 3.95 3.90 1s4mB1 SER 304 HB3 0.10 0.05 0.08 -0.04 3.93 4.12 1s4mB1 ILE 305 H 0.03 0.46 0.34 -0.55 8.25 8.53 1s4mB1 ILE 305 HA 0.24 0.41 1.12 -0.75 4.18 5.19 1s4mB1 ILE 305 HB -0.43 -0.07 -0.05 -0.04 1.89 1.30 1s4mB1 ILE 305 HG12 0.33 0.10 -0.24 -0.04 1.49 1.64 1s4mB1 ILE 305 HG13 0.06 -0.05 -0.60 -0.04 1.21 0.58 1s4mB1 ILE 305 HG23 0.30 -0.02 -0.12 -0.04 0.93 1.05 1s4mB1 ILE 305 HD13 0.14 -0.00 -0.21 -0.04 0.88 0.76 1s4mB1 GLY 306 H -0.03 0.59 0.33 -0.55 8.43 8.77 1s4mB1 GLY 306 HA2 -0.16 0.03 0.37 -0.51 4.01 3.73 1s4mB1 GLY 306 HA3 -1.00 0.03 0.51 -0.51 4.01 3.04 1s4mB1 VAL 307 H -0.33 0.08 0.19 -0.55 8.24 7.62 1s4mB1 VAL 307 HA -0.12 0.29 0.69 -0.75 4.13 4.23 1s4mB1 VAL 307 HB -0.09 -0.18 0.21 -0.04 2.12 2.02 1s4mB1 VAL 307 HG13 -0.04 0.07 -0.08 -0.04 0.97 0.87 1s4mB1 VAL 307 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 1s4mB1 PHE 308 H -0.43 -0.00 0.10 -0.55 8.34 7.46 1s4mB1 PHE 308 HA -1.82 -0.04 0.27 -0.75 4.62 2.28 1s4mB1 PHE 308 HB2 -0.25 0.37 0.10 -0.04 3.15 3.33 1s4mB1 PHE 308 HB3 -0.46 -0.04 0.12 -0.04 3.06 2.65 1s4mB1 PHE 308 HD2 -0.22 0.01 -0.20 -0.04 7.28 6.82 1s4mB1 PHE 308 HE2 -0.02 0.13 -0.19 -0.04 7.38 7.26 1s4mB1 PHE 308 HZ -0.05 0.03 -0.39 -0.04 7.32 6.87 1s4mB1 ASP 309 H -0.06 -0.01 -0.11 -0.55 8.40 7.67 1s4mB1 ASP 309 HA 0.03 0.17 0.45 -0.75 4.63 4.53 1s4mB1 ASP 309 HB2 0.09 0.09 0.12 -0.04 2.71 2.96 1s4mB1 ASP 309 HB3 0.14 -0.09 0.20 -0.04 2.70 2.92 1s4mB1 GLY 310 H 0.06 0.24 0.14 -0.55 8.43 8.33 1s4mB1 GLY 310 HA2 0.12 0.07 0.26 -0.51 4.01 3.95 1s4mB1 GLY 310 HA3 0.19 0.09 0.67 -0.51 4.01 4.45 1s4mB1 VAL 311 H 0.02 0.26 -0.54 -0.55 8.24 7.43 1s4mB1 VAL 311 HA 0.07 -0.10 0.21 -0.75 4.13 3.57 1s4mB1 VAL 311 HB 0.07 0.15 0.14 -0.04 2.12 2.44 1s4mB1 VAL 311 HG13 -0.05 0.00 -0.07 -0.04 0.97 0.81 1s4mB1 VAL 311 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 1s4mB1 HIS 312 H 0.09 -0.13 -0.24 -0.55 8.41 7.58 1s4mB1 HIS 312 HA 0.10 0.54 0.51 -0.75 4.63 5.03 1s4mB1 HIS 312 HB2 0.04 0.25 0.12 -0.04 3.26 3.64 1s4mB1 HIS 312 HB3 0.09 0.04 -0.05 -0.04 3.20 3.24 1s4mB1 HIS 312 HD2 0.04 0.10 -0.22 -0.04 6.97 6.84 1s4mB1 HIS 312 HE1 -0.46 0.08 -0.06 -0.04 7.75 7.27 1s4mB1 ILE 313 H 0.16 0.60 0.14 -0.55 8.25 8.60 1s4mB1 ILE 313 HA 0.10 0.14 0.27 -0.75 4.18 3.94 1s4mB1 ILE 313 HB 0.04 -0.00 0.05 -0.04 1.89 1.93 1s4mB1 ILE 313 HG12 0.02 0.05 0.13 -0.04 1.49 1.64 1s4mB1 ILE 313 HG13 0.02 -0.12 -0.19 -0.04 1.21 0.87 1s4mB1 ILE 313 HG23 0.04 0.07 -0.18 -0.04 0.93 0.82 1s4mB1 ILE 313 HD13 -0.04 0.04 0.01 -0.04 0.88 0.85 1s4mB1 GLY 314 H 0.30 0.08 -0.23 -0.55 8.43 8.03 1s4mB1 GLY 314 HA2 0.07 0.15 0.54 -0.51 4.01 4.26 1s4mB1 GLY 314 HA3 0.11 0.01 0.30 -0.51 4.01 3.93 1s4mB1 HIS 315 H -0.04 0.06 -0.30 -0.55 8.41 7.58 1s4mB1 HIS 315 HA 0.14 0.00 0.30 -0.75 4.63 4.32 1s4mB1 HIS 315 HB2 -0.11 0.22 -0.07 -0.04 3.26 3.27 1s4mB1 HIS 315 HB3 -0.00 0.08 -0.08 -0.04 3.20 3.15 1s4mB1 HIS 315 HD2 0.13 0.07 -0.01 -0.04 6.97 7.11 1s4mB1 HIS 315 HE1 -0.29 0.29 -0.12 -0.04 7.75 7.58 1s4mB1 GLN 316 H 0.09 0.63 -0.24 -0.55 8.47 8.40 1s4mB1 GLN 316 HA -0.21 0.03 0.36 -0.75 4.36 3.79 1s4mB1 GLN 316 HB2 0.07 0.05 0.02 -0.04 2.15 2.25 1s4mB1 GLN 316 HB3 0.09 -0.01 -0.04 -0.04 2.02 2.02 1s4mB1 GLN 316 HG2 0.20 -0.01 -0.05 -0.04 2.40 2.50 1s4mB1 GLN 316 HG3 0.07 0.04 -0.14 -0.04 2.39 2.31 1s4mB1 GLN 316 HE21 0.09 0.01 -0.05 -0.04 6.97 6.99 1s4mB1 GLN 316 HE22 0.12 0.57 -0.03 -0.04 7.69 8.31 1s4mB1 LYS 317 H 0.05 0.36 -0.50 -0.55 8.42 7.77 1s4mB1 LYS 317 HA 0.02 0.03 0.37 -0.75 4.32 3.98 1s4mB1 LYS 317 HB2 0.03 0.05 0.14 -0.04 1.87 2.05 1s4mB1 LYS 317 HB3 0.05 0.10 0.17 -0.04 1.79 2.07 1s4mB1 LYS 317 HG2 0.02 -0.04 -0.16 -0.04 1.46 1.23 1s4mB1 LYS 317 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1s4mB1 LYS 317 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 1s4mB1 LYS 317 HD3 0.03 0.05 -0.04 -0.04 1.68 1.68 1s4mB1 LYS 317 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 1s4mB1 LYS 317 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1s4mB1 VAL 318 H 0.06 0.42 -0.16 -0.55 8.24 8.01 1s4mB1 VAL 318 HA 0.05 -0.00 0.30 -0.75 4.13 3.72 1s4mB1 VAL 318 HB 0.18 0.18 0.17 -0.04 2.12 2.60 1s4mB1 VAL 318 HG13 0.19 -0.02 -0.26 -0.04 0.97 0.84 1s4mB1 VAL 318 HG23 0.15 0.00 -0.08 -0.04 0.95 0.98 1s4mB1 LEU 319 H -0.15 0.64 -0.10 -0.55 8.37 8.21 1s4mB1 LEU 319 HA -0.18 -0.00 0.31 -0.75 4.35 3.73 1s4mB1 LEU 319 HB2 -0.72 0.06 0.07 -0.04 1.64 1.01 1s4mB1 LEU 319 HB3 -0.66 0.01 -0.03 -0.04 1.64 0.93 1s4mB1 LEU 319 HG -0.50 0.12 -0.04 -0.04 1.64 1.18 1s4mB1 LEU 319 HD13 -0.95 -0.00 -0.11 -0.04 0.93 -0.17 1s4mB1 LEU 319 HD23 -0.62 -0.01 -0.12 -0.04 0.89 0.10 1s4mB1 ARG 320 H -0.05 0.77 -0.14 -0.55 8.46 8.49 1s4mB1 ARG 320 HA 0.07 0.03 0.44 -0.75 4.34 4.12 1s4mB1 ARG 320 HB2 0.02 0.07 0.14 -0.04 1.90 2.09 1s4mB1 ARG 320 HB3 0.02 -0.06 0.02 -0.04 1.80 1.74 1s4mB1 ARG 320 HG2 0.16 -0.02 0.01 -0.04 1.67 1.77 1s4mB1 ARG 320 HG3 0.13 0.14 0.04 -0.04 1.67 1.93 1s4mB1 ARG 320 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1s4mB1 ARG 320 HD3 0.09 -0.01 -0.04 -0.04 3.22 3.21 1s4mB1 THR 321 H -0.01 0.59 -0.24 -0.55 8.28 8.07 1s4mB1 THR 321 HA -0.04 -0.01 0.39 -0.75 4.39 3.98 1s4mB1 THR 321 HB -0.01 0.12 0.13 -0.04 4.32 4.52 1s4mB1 THR 321 HG23 -0.11 -0.03 -0.09 -0.04 1.22 0.94 1s4mB1 MET 322 H -0.01 0.52 -0.13 -0.55 8.47 8.31 1s4mB1 MET 322 HA 0.03 -0.02 0.29 -0.75 4.52 4.06 1s4mB1 MET 322 HB2 0.00 -0.03 -0.01 -0.04 2.15 2.07 1s4mB1 MET 322 HB3 -0.03 0.20 0.13 -0.04 2.03 2.29 1s4mB1 MET 322 HG2 0.01 0.01 -0.43 -0.04 2.63 2.18 1s4mB1 MET 322 HG3 0.01 -0.01 -0.30 -0.04 2.56 2.22 1s4mB1 MET 322 HE3 -0.03 0.01 -0.17 -0.04 2.10 1.86 1s4mB1 LYS 323 H 0.02 0.55 -0.21 -0.55 8.42 8.23 1s4mB1 LYS 323 HA 0.06 0.01 0.35 -0.75 4.32 3.99 1s4mB1 LYS 323 HB2 0.05 0.08 0.10 -0.04 1.87 2.06 1s4mB1 LYS 323 HB3 0.05 -0.03 0.06 -0.04 1.79 1.82 1s4mB1 LYS 323 HG2 0.06 0.21 0.09 -0.04 1.46 1.78 1s4mB1 LYS 323 HG3 0.14 -0.05 -0.02 -0.04 1.46 1.49 1s4mB1 LYS 323 HD2 0.05 -0.10 -0.01 -0.04 1.69 1.59 1s4mB1 LYS 323 HD3 0.08 0.00 -0.08 -0.04 1.68 1.63 1s4mB1 LYS 323 HE2 0.04 -0.10 0.05 -0.04 2.99 2.94 1s4mB1 LYS 323 HE3 0.04 0.25 0.14 -0.04 2.99 3.37 1s4mB1 GLU 324 H 0.02 0.50 -0.21 -0.55 8.60 8.37 1s4mB1 GLU 324 HA 0.09 0.02 0.53 -0.75 4.29 4.18 1s4mB1 GLU 324 HB2 -0.02 0.10 0.17 -0.04 2.09 2.30 1s4mB1 GLU 324 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 1s4mB1 GLU 324 HG2 -0.01 0.26 0.06 -0.04 2.34 2.61 1s4mB1 GLU 324 HG3 -0.03 -0.07 0.00 -0.04 2.34 2.20 1s4mB1 ILE 325 H 0.03 0.68 -0.09 -0.55 8.25 8.33 1s4mB1 ILE 325 HA 0.12 -0.01 0.41 -0.75 4.18 3.95 1s4mB1 ILE 325 HB 0.06 0.13 0.12 -0.04 1.89 2.15 1s4mB1 ILE 325 HG12 -0.12 -0.06 -0.02 -0.04 1.49 1.25 1s4mB1 ILE 325 HG13 -0.10 0.09 0.01 -0.04 1.21 1.17 1s4mB1 ILE 325 HG23 0.15 -0.02 -0.14 -0.04 0.93 0.88 1s4mB1 ILE 325 HD13 -0.13 -0.03 -0.15 -0.04 0.88 0.53 1s4mB1 ALA 326 H 0.09 0.71 -0.12 -0.55 8.40 8.53 1s4mB1 ALA 326 HA 0.06 -0.06 0.26 -0.75 4.34 3.85 1s4mB1 ALA 326 HB3 0.06 0.07 -0.08 -0.04 1.41 1.42 1s4mB1 PHE 327 H 0.24 0.49 -0.25 -0.55 8.34 8.26 1s4mB1 PHE 327 HA 0.03 0.03 0.43 -0.75 4.62 4.36 1s4mB1 PHE 327 HB2 0.03 0.01 0.14 -0.04 3.15 3.29 1s4mB1 PHE 327 HB3 0.06 0.07 0.21 -0.04 3.06 3.36 1s4mB1 PHE 327 HD2 0.06 0.02 -0.05 -0.04 7.28 7.27 1s4mB1 PHE 327 HE2 0.04 -0.04 -0.01 -0.04 7.38 7.33 1s4mB1 PHE 327 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.25 1s4mB1 PHE 328 H 0.34 0.70 -0.07 -0.55 8.34 8.76 1s4mB1 PHE 328 HA -0.05 -0.04 0.38 -0.75 4.62 4.15 1s4mB1 PHE 328 HB2 0.08 0.05 0.15 -0.04 3.15 3.38 1s4mB1 PHE 328 HB3 0.03 0.07 0.18 -0.04 3.06 3.30 1s4mB1 PHE 328 HD2 0.04 0.01 -0.01 -0.04 7.28 7.27 1s4mB1 PHE 328 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.31 1s4mB1 PHE 328 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1s4mB1 ARG 329 H 0.08 0.69 -0.10 -0.55 8.46 8.58 1s4mB1 ARG 329 HA -0.21 0.08 0.62 -0.75 4.34 4.08 1s4mB1 ARG 329 HB2 0.02 -0.01 0.01 -0.04 1.90 1.88 1s4mB1 ARG 329 HB3 -0.02 -0.05 0.11 -0.04 1.80 1.80 1s4mB1 ARG 329 HG2 0.13 -0.05 -0.07 -0.04 1.67 1.64 1s4mB1 ARG 329 HG3 0.18 0.19 0.03 -0.04 1.67 2.03 1s4mB1 ARG 329 HD2 0.09 -0.02 -0.07 -0.04 3.22 3.18 1s4mB1 ARG 329 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.21 1s4mB1 LYS 330 H -0.16 0.40 -0.48 -0.55 8.42 7.62 1s4mB1 LYS 330 HA -0.14 0.02 0.36 -0.75 4.32 3.81 1s4mB1 LYS 330 HB2 -0.12 0.15 0.05 -0.04 1.87 1.91 1s4mB1 LYS 330 HB3 -0.11 -0.11 0.24 -0.04 1.79 1.77 1s4mB1 LYS 330 HG2 -0.25 -0.03 0.06 -0.04 1.46 1.20 1s4mB1 LYS 330 HG3 -0.28 0.14 -0.16 -0.04 1.46 1.12 1s4mB1 LYS 330 HD2 -0.15 -0.00 -0.04 -0.04 1.69 1.45 1s4mB1 LYS 330 HD3 -0.13 -0.07 0.02 -0.04 1.68 1.46 1s4mB1 LYS 330 HE2 -0.20 -0.02 0.02 -0.04 2.99 2.74 1s4mB1 LYS 330 HE3 -0.24 0.08 0.01 -0.04 2.99 2.80 1s4mB1 ASP 331 H -0.02 0.38 -0.05 -0.55 8.40 8.16 1s4mB1 ASP 331 HA -0.02 0.16 0.85 -0.75 4.63 4.87 1s4mB1 ASP 331 HB2 0.02 -0.07 -0.00 -0.04 2.71 2.62 1s4mB1 ASP 331 HB3 0.01 -0.03 0.16 -0.04 2.70 2.80 1s4mB1 ASP 332 H -0.00 0.15 0.19 -0.55 8.40 8.19 1s4mB1 ASP 332 HA 0.01 0.16 0.79 -0.75 4.63 4.84 1s4mB1 ASP 332 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 1s4mB1 ASP 332 HB3 -0.01 0.01 0.14 -0.04 2.70 2.81 1s4mB1 SER 333 H -0.00 0.13 0.22 -0.55 8.46 8.26 1s4mB1 SER 333 HA -0.01 0.37 0.93 -0.75 4.49 5.03 1s4mB1 SER 333 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 1s4mB1 SER 333 HB3 -0.01 -0.02 -0.09 -0.04 3.93 3.77 1s4mB1 LEU 334 H -0.06 0.49 0.28 -0.55 8.37 8.53 1s4mB1 LEU 334 HA -0.11 0.20 0.72 -0.75 4.35 4.41 1s4mB1 LEU 334 HB2 -0.13 0.04 -0.16 -0.04 1.64 1.35 1s4mB1 LEU 334 HB3 -0.16 0.05 -0.07 -0.04 1.64 1.41 1s4mB1 LEU 334 HG -0.63 -0.09 -0.48 -0.04 1.64 0.40 1s4mB1 LEU 334 HD13 -0.23 0.02 -0.09 -0.04 0.93 0.58 1s4mB1 LEU 334 HD23 -0.42 0.00 -0.12 -0.04 0.89 0.30 1s4mB1 ILE 335 H -0.13 0.77 0.25 -0.55 8.25 8.60 1s4mB1 ILE 335 HA -0.07 0.11 1.09 -0.75 4.18 4.56 1s4mB1 ILE 335 HB -0.09 0.00 0.03 -0.04 1.89 1.78 1s4mB1 ILE 335 HG12 -0.20 -0.04 -0.13 -0.04 1.49 1.08 1s4mB1 ILE 335 HG13 -0.10 -0.02 -0.31 -0.04 1.21 0.75 1s4mB1 ILE 335 HG23 -0.16 -0.04 -0.31 -0.04 0.93 0.39 1s4mB1 ILE 335 HD13 -0.16 0.02 -0.13 -0.04 0.88 0.57 1s4mB1 TYR 336 H 0.14 0.83 0.33 -0.55 8.29 9.04 1s4mB1 TYR 336 HA 0.02 0.25 0.99 -0.75 4.56 5.07 1s4mB1 TYR 336 HB2 0.07 0.03 0.20 -0.04 3.06 3.32 1s4mB1 TYR 336 HB3 0.03 -0.12 -0.04 -0.04 2.98 2.81 1s4mB1 TYR 336 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.03 1s4mB1 TYR 336 HE2 0.01 0.08 -0.08 -0.04 6.85 6.83 1s4mB1 THR 337 H 0.16 0.58 0.21 -0.55 8.28 8.68 1s4mB1 THR 337 HA 0.23 0.47 1.15 -0.75 4.39 5.48 1s4mB1 THR 337 HB 0.23 -0.02 -0.14 -0.04 4.32 4.35 1s4mB1 THR 337 HG23 0.04 -0.03 -0.12 -0.04 1.22 1.07 1s4mB1 ILE 338 H 0.01 0.44 0.06 -0.55 8.25 8.21 1s4mB1 ILE 338 HA 0.04 0.14 0.71 -0.75 4.18 4.32 1s4mB1 ILE 338 HB 0.01 -0.10 -0.04 -0.04 1.89 1.72 1s4mB1 ILE 338 HG12 0.08 0.02 -0.09 -0.04 1.49 1.45 1s4mB1 ILE 338 HG13 0.08 0.03 -0.14 -0.04 1.21 1.14 1s4mB1 ILE 338 HG23 0.17 0.00 -0.05 -0.04 0.93 1.00 1s4mB1 ILE 338 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.85 1s4mB1 SER 339 H -0.02 0.63 0.35 -0.55 8.46 8.87 1s4mB1 SER 339 HA -0.29 0.04 0.35 -0.75 4.49 3.83 1s4mB1 SER 339 HB2 -0.74 0.02 0.08 -0.04 3.95 3.27 1s4mB1 SER 339 HB3 -0.15 0.05 0.12 -0.04 3.93 3.91 1s4mB1 TYR 340 H 0.04 0.05 -0.04 -0.55 8.29 7.79 1s4mB1 TYR 340 HA -0.22 0.24 1.04 -0.75 4.56 4.86 1s4mB1 TYR 340 HB2 -0.16 -0.06 -0.05 -0.04 3.06 2.75 1s4mB1 TYR 340 HB3 -0.70 0.09 0.10 -0.04 2.98 2.43 1s4mB1 TYR 340 HD2 -0.32 -0.03 0.03 -0.04 7.15 6.78 1s4mB1 TYR 340 HE2 -0.14 -0.03 0.02 -0.04 6.85 6.66 1s4mB1 PRO 341 HA -0.19 0.17 0.56 -0.51 4.44 4.47 1s4mB1 PRO 341 HB2 -0.12 -0.02 0.09 -0.04 2.28 2.20 1s4mB1 PRO 341 HB3 -0.05 0.01 0.14 -0.04 2.02 2.08 1s4mB1 PRO 341 HG2 -0.43 -0.15 0.05 -0.04 2.03 1.46 1s4mB1 PRO 341 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 1s4mB1 PRO 341 HD2 -0.09 0.13 0.30 -0.04 3.68 3.98 1s4mB1 PRO 341 HD3 -0.03 0.16 0.18 -0.04 3.65 3.92 1s4mB1 PRO 342 HA -0.47 0.10 0.38 -0.51 4.44 3.94 1s4mB1 PRO 342 HB2 -0.06 0.01 0.05 -0.04 2.28 2.24 1s4mB1 PRO 342 HB3 0.02 0.09 0.04 -0.04 2.02 2.13 1s4mB1 PRO 342 HG2 -0.01 0.10 0.08 -0.04 2.03 2.15 1s4mB1 PRO 342 HG3 0.05 0.08 0.06 -0.04 2.03 2.18 1s4mB1 PRO 342 HD2 -0.12 0.08 0.24 -0.04 3.68 3.84 1s4mB1 PRO 342 HD3 -0.20 0.18 0.26 -0.04 3.65 3.85 1s4mB1 GLU 343 H -0.15 0.09 -0.16 -0.55 8.60 7.83 1s4mB1 GLU 343 HA -0.06 0.13 0.30 -0.75 4.29 3.90 1s4mB1 GLU 343 HB2 -0.14 -0.08 -0.04 -0.04 2.09 1.79 1s4mB1 GLU 343 HB3 0.11 0.10 -0.05 -0.04 1.99 2.11 1s4mB1 GLU 343 HG2 0.08 0.03 -0.00 -0.04 2.34 2.41 1s4mB1 GLU 343 HG3 0.02 0.08 0.00 -0.04 2.34 2.40 1s4mB1 TYR 344 H -0.53 0.23 -0.53 -0.55 8.29 6.90 1s4mB1 TYR 344 HA -1.62 0.00 0.39 -0.75 4.56 2.58 1s4mB1 TYR 344 HB2 -0.78 -0.09 0.13 -0.04 3.06 2.28 1s4mB1 TYR 344 HB3 -0.97 0.12 0.04 -0.04 2.98 2.12 1s4mB1 TYR 344 HD2 -1.39 -0.00 -0.07 -0.04 7.15 5.64 1s4mB1 TYR 344 HE2 -0.44 0.01 0.06 -0.04 6.85 6.44 1s4mB1 PHE 345 H -0.07 0.36 -0.34 -0.55 8.34 7.73 1s4mB1 PHE 345 HA -0.06 0.12 0.65 -0.75 4.62 4.58 1s4mB1 PHE 345 HB2 0.07 0.12 0.06 -0.04 3.15 3.35 1s4mB1 PHE 345 HB3 0.16 -0.03 0.16 -0.04 3.06 3.31 1s4mB1 PHE 345 HD2 0.01 0.07 -0.01 -0.04 7.28 7.31 1s4mB1 PHE 345 HE2 0.12 -0.04 -0.08 -0.04 7.38 7.34 1s4mB1 PHE 345 HZ 0.22 -0.09 -0.04 -0.04 7.32 7.37 1s4mB1 LEU 346 H -0.06 0.49 -0.41 -0.55 8.37 7.85 1s4mB1 LEU 346 HA 0.06 0.17 0.91 -0.75 4.35 4.74 1s4mB1 LEU 346 HB2 0.01 -0.06 0.05 -0.04 1.64 1.59 1s4mB1 LEU 346 HB3 0.03 0.07 0.04 -0.04 1.64 1.74 1s4mB1 LEU 346 HG 0.03 -0.03 -0.02 -0.04 1.64 1.57 1s4mB1 LEU 346 HD13 0.07 0.04 -0.15 -0.04 0.93 0.85 1s4mB1 LEU 346 HD23 0.03 0.05 -0.26 -0.04 0.89 0.66 1s4mB1 PRO 347 HA 0.02 0.02 0.43 -0.51 4.44 4.39 1s4mB1 PRO 347 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 1s4mB1 PRO 347 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1s4mB1 PRO 347 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1s4mB1 PRO 347 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1s4mB1 PRO 347 HD2 0.03 0.08 0.16 -0.04 3.68 3.91 1s4mB1 PRO 347 HD3 0.03 0.14 0.22 -0.04 3.65 4.01 1s4mB1 ASP 348 H 0.01 0.10 0.15 -0.55 8.40 8.12 1s4mB1 ASP 348 HA 0.01 0.03 0.29 -0.75 4.63 4.20 1s4mB1 ASP 348 HB2 0.02 0.23 -0.18 -0.04 2.71 2.74 1s4mB1 ASP 348 HB3 0.00 -0.02 0.15 -0.04 2.70 2.79 1s4mB1 PHE 349 H 0.12 0.20 -0.17 -0.55 8.34 7.93 1s4mB1 PHE 349 HA -0.04 0.05 0.42 -0.75 4.62 4.30 1s4mB1 PHE 349 HB2 -0.11 0.39 0.07 -0.04 3.15 3.46 1s4mB1 PHE 349 HB3 -0.18 -0.01 0.08 -0.04 3.06 2.92 1s4mB1 PHE 349 HD2 -0.11 0.10 -0.09 -0.04 7.28 7.14 1s4mB1 PHE 349 HE2 0.11 -0.04 -0.09 -0.04 7.38 7.32 1s4mB1 PHE 349 HZ 0.08 -0.06 -0.13 -0.04 7.32 7.17 1s4mB1 PRO 350 HA -0.19 0.08 0.37 -0.51 4.44 4.19 1s4mB1 PRO 350 HB2 -0.40 0.01 0.02 -0.04 2.28 1.87 1s4mB1 PRO 350 HB3 -0.20 0.05 0.04 -0.04 2.02 1.87 1s4mB1 PRO 350 HG2 -0.17 -0.05 0.06 -0.04 2.03 1.82 1s4mB1 PRO 350 HG3 -0.14 0.10 0.07 -0.04 2.03 2.02 1s4mB1 PRO 350 HD2 -0.56 -0.06 0.16 -0.04 3.68 3.18 1s4mB1 PRO 350 HD3 -0.08 0.30 0.30 -0.04 3.65 4.12 1s4mB1 GLY 351 H -1.73 -0.04 -0.37 -0.55 8.43 5.73 1s4mB1 GLY 351 HA2 -0.06 0.02 0.08 -0.51 4.01 3.54 1s4mB1 GLY 351 HA3 -0.13 0.23 0.30 -0.51 4.01 3.90 1s4mB1 LEU 352 H 0.29 0.70 0.33 -0.55 8.37 9.14 1s4mB1 LEU 352 HA 0.23 -0.03 0.46 -0.75 4.35 4.25 1s4mB1 LEU 352 HB2 0.21 0.07 0.03 -0.04 1.64 1.91 1s4mB1 LEU 352 HB3 0.17 -0.06 0.19 -0.04 1.64 1.91 1s4mB1 LEU 352 HG 0.58 0.07 0.17 -0.04 1.64 2.42 1s4mB1 LEU 352 HD13 0.25 -0.01 0.09 -0.04 0.93 1.22 1s4mB1 LEU 352 HD23 0.31 -0.02 0.10 -0.04 0.89 1.23 1s4mB1 LEU 353 H 0.14 0.02 0.17 -0.55 8.37 8.15 1s4mB1 LEU 353 HA 0.20 0.21 0.58 -0.75 4.35 4.58 1s4mB1 LEU 353 HB2 0.15 -0.13 -0.05 -0.04 1.64 1.57 1s4mB1 LEU 353 HB3 0.22 0.06 -0.01 -0.04 1.64 1.87 1s4mB1 LEU 353 HG 0.09 -0.01 -0.03 -0.04 1.64 1.65 1s4mB1 LEU 353 HD13 0.18 0.02 -0.04 -0.04 0.93 1.05 1s4mB1 LEU 353 HD23 0.06 0.02 -0.13 -0.04 0.89 0.79 1s4mB1 MET 354 H 0.11 0.14 0.05 -0.55 8.47 8.21 1s4mB1 MET 354 HA 0.02 0.21 0.49 -0.75 4.52 4.48 1s4mB1 MET 354 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.12 1s4mB1 MET 354 HB3 0.02 0.16 -0.18 -0.04 2.03 2.00 1s4mB1 MET 354 HG2 0.06 -0.22 -0.06 -0.04 2.63 2.38 1s4mB1 MET 354 HG3 0.02 0.16 -0.26 -0.04 2.56 2.45 1s4mB1 MET 354 HE3 0.07 0.06 -0.13 -0.04 2.10 2.06 1s4mB1 THR 355 H 0.00 0.18 0.11 -0.55 8.28 8.03 1s4mB1 THR 355 HA 0.06 0.15 0.46 -0.75 4.39 4.31 1s4mB1 THR 355 HB 0.02 -0.07 0.14 -0.04 4.32 4.38 1s4mB1 THR 355 HG23 0.01 0.05 0.06 -0.04 1.22 1.31 1s4mB1 VAL 356 H 0.01 0.18 0.20 -0.55 8.24 8.08 1s4mB1 VAL 356 HA -0.05 0.15 0.39 -0.75 4.13 3.87 1s4mB1 VAL 356 HB -0.06 -0.06 0.15 -0.04 2.12 2.10 1s4mB1 VAL 356 HG13 -0.08 0.02 -0.16 -0.04 0.97 0.71 1s4mB1 VAL 356 HG23 -0.30 0.04 0.14 -0.04 0.95 0.78 1s4mB1 GLU 357 H -0.01 0.07 -0.14 -0.55 8.60 7.98 1s4mB1 GLU 357 HA -0.01 0.11 0.36 -0.75 4.29 3.99 1s4mB1 GLU 357 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 1s4mB1 GLU 357 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1s4mB1 GLU 357 HG2 -0.02 0.03 -0.27 -0.04 2.34 2.04 1s4mB1 GLU 357 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 1s4mB1 SER 358 H -0.01 0.06 -0.35 -0.55 8.46 7.62 1s4mB1 SER 358 HA -0.02 0.11 0.33 -0.75 4.49 4.16 1s4mB1 SER 358 HB2 -0.02 -0.10 0.09 -0.04 3.95 3.88 1s4mB1 SER 358 HB3 -0.02 0.07 -0.11 -0.04 3.93 3.83 1s4mB1 ARG 359 H -0.01 0.45 -0.23 -0.55 8.46 8.11 1s4mB1 ARG 359 HA 0.00 0.02 0.34 -0.75 4.34 3.95 1s4mB1 ARG 359 HB2 0.00 -0.09 0.03 -0.04 1.90 1.80 1s4mB1 ARG 359 HB3 -0.01 0.16 0.18 -0.04 1.80 2.08 1s4mB1 ARG 359 HG2 -0.01 -0.03 -0.18 -0.04 1.67 1.41 1s4mB1 ARG 359 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 1s4mB1 ARG 359 HD2 0.00 -0.03 -0.09 -0.04 3.22 3.06 1s4mB1 ARG 359 HD3 0.05 0.27 -0.07 -0.04 3.22 3.43 1s4mB1 VAL 360 H -0.01 0.62 -0.14 -0.55 8.24 8.16 1s4mB1 VAL 360 HA -0.01 -0.00 0.27 -0.75 4.13 3.63 1s4mB1 VAL 360 HB -0.01 0.07 0.10 -0.04 2.12 2.24 1s4mB1 VAL 360 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1s4mB1 VAL 360 HG23 -0.01 0.06 -0.04 -0.04 0.95 0.91 1s4mB1 GLU 361 H -0.01 0.44 -0.25 -0.55 8.60 8.23 1s4mB1 GLU 361 HA -0.01 0.01 0.35 -0.75 4.29 3.89 1s4mB1 GLU 361 HB2 -0.02 0.01 0.11 -0.04 2.09 2.14 1s4mB1 GLU 361 HB3 -0.02 0.12 0.10 -0.04 1.99 2.15 1s4mB1 GLU 361 HG2 -0.02 0.03 -0.16 -0.04 2.34 2.15 1s4mB1 GLU 361 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.28 1s4mB1 MET 362 H 0.00 0.43 -0.24 -0.55 8.47 8.11 1s4mB1 MET 362 HA 0.02 0.06 0.49 -0.75 4.52 4.34 1s4mB1 MET 362 HB2 0.02 0.09 0.13 -0.04 2.15 2.34 1s4mB1 MET 362 HB3 0.07 -0.02 -0.02 -0.04 2.03 2.02 1s4mB1 MET 362 HG2 0.02 -0.02 -0.03 -0.04 2.63 2.55 1s4mB1 MET 362 HG3 0.01 0.11 0.00 -0.04 2.56 2.63 1s4mB1 MET 362 HE3 0.06 0.01 -0.03 -0.04 2.10 2.10 1s4mB1 LEU 363 H -0.00 0.54 -0.03 -0.55 8.37 8.33 1s4mB1 LEU 363 HA 0.03 0.00 0.40 -0.75 4.35 4.02 1s4mB1 LEU 363 HB2 -0.04 0.04 0.07 -0.04 1.64 1.66 1s4mB1 LEU 363 HB3 -0.13 -0.04 -0.04 -0.04 1.64 1.39 1s4mB1 LEU 363 HG -0.08 0.19 -0.02 -0.04 1.64 1.69 1s4mB1 LEU 363 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.66 1s4mB1 LEU 363 HD23 -0.44 -0.02 -0.08 -0.04 0.89 0.30 1s4mB1 SER 364 H 0.00 0.68 -0.19 -0.55 8.46 8.41 1s4mB1 SER 364 HA -0.00 0.26 0.33 -0.75 4.49 4.32 1s4mB1 SER 364 HB2 -0.01 0.08 -0.00 -0.04 3.95 3.98 1s4mB1 SER 364 HB3 -0.01 -0.09 0.07 -0.04 3.93 3.86 1s4mB1 ARG 365 H 0.02 0.34 -0.65 -0.55 8.46 7.62 1s4mB1 ARG 365 HA -0.07 0.04 0.48 -0.75 4.34 4.04 1s4mB1 ARG 365 HB2 -0.14 0.17 0.08 -0.04 1.90 1.97 1s4mB1 ARG 365 HB3 -0.21 -0.07 0.03 -0.04 1.80 1.52 1s4mB1 ARG 365 HG2 -0.06 -0.05 -0.00 -0.04 1.67 1.52 1s4mB1 ARG 365 HG3 -0.03 0.19 0.08 -0.04 1.67 1.86 1s4mB1 ARG 365 HD2 -0.07 0.00 0.02 -0.04 3.22 3.13 1s4mB1 ARG 365 HD3 -0.09 -0.04 0.00 -0.04 3.22 3.05 1s4mB1 TYR 366 H 0.18 0.45 -0.20 -0.55 8.29 8.17 1s4mB1 TYR 366 HA -0.05 0.09 0.64 -0.75 4.56 4.48 1s4mB1 TYR 366 HB2 -0.11 0.15 0.12 -0.04 3.06 3.18 1s4mB1 TYR 366 HB3 -0.08 -0.07 -0.06 -0.04 2.98 2.73 1s4mB1 TYR 366 HD2 -0.07 0.09 -0.01 -0.04 7.15 7.12 1s4mB1 TYR 366 HE2 -0.04 0.00 -0.07 -0.04 6.85 6.70 1s4mB1 ALA 367 H 0.05 0.40 -0.01 -0.55 8.40 8.30 1s4mB1 ALA 367 HA 0.00 0.07 0.34 -0.75 4.34 4.00 1s4mB1 ALA 367 HB3 -0.01 0.04 -0.22 -0.04 1.41 1.19 1s4mB1 ARG 368 H -0.02 0.17 0.12 -0.55 8.46 8.17 1s4mB1 ARG 368 HA -0.02 0.00 0.44 -0.75 4.34 4.01 1s4mB1 ARG 368 HB2 -0.03 0.01 0.18 -0.04 1.90 2.02 1s4mB1 ARG 368 HB3 -0.05 0.08 0.21 -0.04 1.80 2.00 1s4mB1 ARG 368 HG2 -0.05 -0.02 -0.21 -0.04 1.67 1.36 1s4mB1 ARG 368 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 1s4mB1 ARG 368 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1s4mB1 ARG 368 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.19 1s4mB1 THR 369 H -0.02 0.15 0.25 -0.55 8.28 8.11 1s4mB1 THR 369 HA -0.06 0.28 1.06 -0.75 4.39 4.92 1s4mB1 THR 369 HB -0.02 -0.05 0.08 -0.04 4.32 4.29 1s4mB1 THR 369 HG23 -0.01 -0.04 -0.20 -0.04 1.22 0.93 1s4mB1 VAL 370 H -0.01 0.78 0.37 -0.55 8.24 8.83 1s4mB1 VAL 370 HA 0.04 0.10 0.95 -0.75 4.13 4.47 1s4mB1 VAL 370 HB 0.09 0.05 0.07 -0.04 2.12 2.29 1s4mB1 VAL 370 HG13 0.18 -0.01 -0.13 -0.04 0.97 0.97 1s4mB1 VAL 370 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 1s4mB1 VAL 371 H 0.05 0.15 0.16 -0.55 8.24 8.04 1s4mB1 VAL 371 HA 0.05 0.28 0.83 -0.75 4.13 4.53 1s4mB1 VAL 371 HB 0.01 -0.03 0.11 -0.04 2.12 2.18 1s4mB1 VAL 371 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.71 1s4mB1 VAL 371 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.87 1s4mB1 LEU 372 H 0.02 0.73 0.34 -0.55 8.37 8.92 1s4mB1 LEU 372 HA -0.04 0.17 0.81 -0.75 4.35 4.53 1s4mB1 LEU 372 HB2 -0.03 -0.07 -0.00 -0.04 1.64 1.49 1s4mB1 LEU 372 HB3 -0.16 -0.02 -0.07 -0.04 1.64 1.35 1s4mB1 LEU 372 HG -0.10 0.07 -0.21 -0.04 1.64 1.36 1s4mB1 LEU 372 HD13 -0.58 0.00 -0.14 -0.04 0.93 0.18 1s4mB1 LEU 372 HD23 -0.76 0.04 -0.12 -0.04 0.89 0.01 1s4mB1 ASP 373 H 0.05 0.25 0.13 -0.55 8.40 8.27 1s4mB1 ASP 373 HA 0.10 0.03 0.60 -0.75 4.63 4.60 1s4mB1 ASP 373 HB2 0.09 0.13 0.11 -0.04 2.71 3.00 1s4mB1 ASP 373 HB3 0.09 0.05 0.21 -0.04 2.70 3.01 1s4mB1 PHE 374 H 0.30 0.12 0.29 -0.55 8.34 8.49 1s4mB1 PHE 374 HA 0.04 0.10 0.32 -0.75 4.62 4.33 1s4mB1 PHE 374 HB2 0.14 0.08 0.17 -0.04 3.15 3.49 1s4mB1 PHE 374 HB3 0.37 -0.06 0.11 -0.04 3.06 3.44 1s4mB1 PHE 374 HD2 -0.03 -0.01 -0.10 -0.04 7.28 7.10 1s4mB1 PHE 374 HE2 -0.27 0.04 -0.06 -0.04 7.38 7.05 1s4mB1 PHE 374 HZ -0.13 0.03 -0.04 -0.04 7.32 7.14 1s4mB1 PHE 375 H 0.42 0.06 -0.17 -0.55 8.34 8.11 1s4mB1 PHE 375 HA -0.34 0.11 0.38 -0.75 4.62 4.01 1s4mB1 PHE 375 HB2 0.01 -0.07 0.07 -0.04 3.15 3.12 1s4mB1 PHE 375 HB3 -0.07 0.07 -0.06 -0.04 3.06 2.97 1s4mB1 PHE 375 HD2 -0.08 -0.05 -0.01 -0.04 7.28 7.10 1s4mB1 PHE 375 HE2 -1.49 0.03 -0.02 -0.04 7.38 5.85 1s4mB1 PHE 375 HZ -0.41 0.06 -0.00 -0.04 7.32 6.93 1s4mB1 ARG 376 H 0.09 0.06 -0.34 -0.55 8.46 7.71 1s4mB1 ARG 376 HA 0.02 0.10 0.47 -0.75 4.34 4.18 1s4mB1 ARG 376 HB2 0.07 0.04 0.21 -0.04 1.90 2.18 1s4mB1 ARG 376 HB3 0.08 0.04 0.01 -0.04 1.80 1.89 1s4mB1 ARG 376 HG2 0.07 0.02 0.05 -0.04 1.67 1.77 1s4mB1 ARG 376 HG3 0.05 0.04 0.03 -0.04 1.67 1.75 1s4mB1 ARG 376 HD2 0.08 0.00 -0.10 -0.04 3.22 3.17 1s4mB1 ARG 376 HD3 0.10 -0.11 0.02 -0.04 3.22 3.18 1s4mB1 ILE 377 H 0.00 0.43 0.01 -0.55 8.25 8.14 1s4mB1 ILE 377 HA 0.10 0.05 0.29 -0.75 4.18 3.87 1s4mB1 ILE 377 HB 0.31 -0.03 0.04 -0.04 1.89 2.17 1s4mB1 ILE 377 HG12 0.02 0.06 -0.12 -0.04 1.49 1.40 1s4mB1 ILE 377 HG13 -0.08 0.07 -0.24 -0.04 1.21 0.91 1s4mB1 ILE 377 HG23 0.11 0.02 -0.04 -0.04 0.93 0.98 1s4mB1 ILE 377 HD13 0.08 -0.01 -0.11 -0.04 0.88 0.80 1s4mB1 LYS 378 H -0.41 0.49 -0.37 -0.55 8.42 7.58 1s4mB1 LYS 378 HA -0.28 -0.00 0.34 -0.75 4.32 3.62 1s4mB1 LYS 378 HB2 -0.50 -0.06 0.03 -0.04 1.87 1.30 1s4mB1 LYS 378 HB3 -1.30 0.01 0.04 -0.04 1.79 0.50 1s4mB1 LYS 378 HG2 -0.76 0.15 0.05 -0.04 1.46 0.86 1s4mB1 LYS 378 HG3 -0.46 0.01 -0.23 -0.04 1.46 0.74 1s4mB1 LYS 378 HD2 -0.54 -0.04 -0.05 -0.04 1.69 1.02 1s4mB1 LYS 378 HD3 -1.44 -0.05 -0.10 -0.04 1.68 0.05 1s4mB1 LYS 378 HE2 -1.04 -0.01 -0.03 -0.04 2.99 1.87 1s4mB1 LYS 378 HE3 -1.33 -0.00 0.02 -0.04 2.99 1.64 1s4mB1 ASP 379 H -0.18 0.37 -0.26 -0.55 8.40 7.79 1s4mB1 ASP 379 HA -0.13 0.06 0.62 -0.75 4.63 4.43 1s4mB1 ASP 379 HB2 -0.07 0.14 0.10 -0.04 2.71 2.84 1s4mB1 ASP 379 HB3 -0.06 -0.05 0.07 -0.04 2.70 2.60 1s4mB1 LEU 380 H -0.03 0.15 -0.25 -0.55 8.37 7.70 1s4mB1 LEU 380 HA 0.01 0.02 0.40 -0.75 4.35 4.03 1s4mB1 LEU 380 HB2 0.16 0.10 0.02 -0.04 1.64 1.87 1s4mB1 LEU 380 HB3 0.12 -0.03 -0.06 -0.04 1.64 1.64 1s4mB1 LEU 380 HG 0.08 0.08 -0.06 -0.04 1.64 1.69 1s4mB1 LEU 380 HD13 0.28 -0.00 -0.13 -0.04 0.93 1.04 1s4mB1 LEU 380 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1s4mB1 THR 381 H 0.01 0.06 0.19 -0.55 8.28 7.98 1s4mB1 THR 381 HA -0.08 0.18 0.56 -0.75 4.39 4.30 1s4mB1 THR 381 HB -0.06 0.06 0.16 -0.04 4.32 4.44 1s4mB1 THR 381 HG23 -0.03 0.05 0.08 -0.04 1.22 1.28 1s4mB1 PRO 382 HA 0.08 0.10 0.30 -0.51 4.44 4.41 1s4mB1 PRO 382 HB2 -1.57 0.03 0.02 -0.04 2.28 0.72 1s4mB1 PRO 382 HB3 -1.14 0.02 0.01 -0.04 2.02 0.86 1s4mB1 PRO 382 HG2 -0.62 0.14 -0.09 -0.04 2.03 1.42 1s4mB1 PRO 382 HG3 -0.59 0.07 -0.07 -0.04 2.03 1.40 1s4mB1 PRO 382 HD2 -0.24 0.10 0.20 -0.04 3.68 3.69 1s4mB1 PRO 382 HD3 -0.23 0.19 0.22 -0.04 3.65 3.79 1s4mB1 GLU 383 H -0.04 0.16 -0.13 -0.55 8.60 8.04 1s4mB1 GLU 383 HA 0.40 0.13 0.33 -0.75 4.29 4.40 1s4mB1 GLU 383 HB2 0.10 -0.08 0.04 -0.04 2.09 2.11 1s4mB1 GLU 383 HB3 0.15 0.08 -0.04 -0.04 1.99 2.14 1s4mB1 GLU 383 HG2 0.20 0.07 0.00 -0.04 2.34 2.57 1s4mB1 GLU 383 HG3 0.59 0.06 0.01 -0.04 2.34 2.95 1s4mB1 GLY 384 H 0.07 0.01 -0.28 -0.55 8.43 7.69 1s4mB1 GLY 384 HA2 0.03 0.08 0.38 -0.51 4.01 3.99 1s4mB1 GLY 384 HA3 0.04 -0.01 0.27 -0.51 4.01 3.80 1s4mB1 PHE 385 H 0.28 0.45 -0.41 -0.55 8.34 8.11 1s4mB1 PHE 385 HA 0.16 0.00 0.38 -0.75 4.62 4.41 1s4mB1 PHE 385 HB2 0.21 -0.01 -0.02 -0.04 3.15 3.29 1s4mB1 PHE 385 HB3 0.24 0.17 0.08 -0.04 3.06 3.51 1s4mB1 PHE 385 HD2 -0.09 0.02 -0.20 -0.04 7.28 6.96 1s4mB1 PHE 385 HE2 -0.31 -0.00 -0.16 -0.04 7.38 6.87 1s4mB1 PHE 385 HZ -0.33 0.01 -0.15 -0.04 7.32 6.81 1s4mB1 VAL 386 H 0.37 0.54 -0.04 -0.55 8.24 8.56 1s4mB1 VAL 386 HA 0.15 0.03 0.29 -0.75 4.13 3.85 1s4mB1 VAL 386 HB 0.28 0.05 0.12 -0.04 2.12 2.53 1s4mB1 VAL 386 HG13 0.12 0.02 -0.16 -0.04 0.97 0.91 1s4mB1 VAL 386 HG23 0.45 0.02 -0.07 -0.04 0.95 1.31 1s4mB1 GLU 387 H 0.08 0.60 -0.21 -0.55 8.60 8.52 1s4mB1 GLU 387 HA -0.00 0.02 0.32 -0.75 4.29 3.87 1s4mB1 GLU 387 HB2 -0.01 0.00 0.13 -0.04 2.09 2.18 1s4mB1 GLU 387 HB3 -0.03 -0.03 -0.00 -0.04 1.99 1.88 1s4mB1 GLU 387 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1s4mB1 GLU 387 HG3 0.07 0.02 0.01 -0.04 2.34 2.40 1s4mB1 ARG 388 H -0.22 0.50 -0.22 -0.55 8.46 7.97 1s4mB1 ARG 388 HA -0.29 0.09 0.57 -0.75 4.34 3.96 1s4mB1 ARG 388 HB2 -0.88 0.04 0.14 -0.04 1.90 1.16 1s4mB1 ARG 388 HB3 -1.12 -0.06 0.03 -0.04 1.80 0.60 1s4mB1 ARG 388 HG2 -0.26 -0.02 0.02 -0.04 1.67 1.36 1s4mB1 ARG 388 HG3 -0.21 0.00 0.02 -0.04 1.67 1.44 1s4mB1 ARG 388 HD2 -0.27 -0.02 -0.06 -0.04 3.22 2.83 1s4mB1 ARG 388 HD3 -0.25 -0.04 -0.02 -0.04 3.22 2.88 1s4mB1 TYR 389 H -0.28 0.39 -0.17 -0.55 8.29 7.68 1s4mB1 TYR 389 HA -0.11 0.23 1.01 -0.75 4.56 4.94 1s4mB1 TYR 389 HB2 -0.92 0.07 -0.08 -0.04 3.06 2.09 1s4mB1 TYR 389 HB3 -0.83 -0.03 -0.02 -0.04 2.98 2.06 1s4mB1 TYR 389 HD2 -0.99 0.08 -0.04 -0.04 7.15 6.16 1s4mB1 TYR 389 HE2 -0.19 -0.05 -0.06 -0.04 6.85 6.51 1s4mB1 LEU 390 H -0.01 0.57 0.10 -0.55 8.37 8.48 1s4mB1 LEU 390 HA 0.12 0.31 0.96 -0.75 4.35 4.99 1s4mB1 LEU 390 HB2 0.09 -0.03 0.08 -0.04 1.64 1.74 1s4mB1 LEU 390 HB3 0.09 0.02 0.10 -0.04 1.64 1.81 1s4mB1 LEU 390 HG 0.04 -0.11 -0.52 -0.04 1.64 1.02 1s4mB1 LEU 390 HD13 0.18 -0.04 -0.17 -0.04 0.93 0.86 1s4mB1 LEU 390 HD23 0.23 0.06 -0.14 -0.04 0.89 0.99 1s4mB1 SER 391 H 0.02 0.11 -0.12 -0.55 8.46 7.93 1s4mB1 SER 391 HA 0.02 -0.02 0.31 -0.75 4.49 4.05 1s4mB1 SER 391 HB2 0.00 -0.05 0.05 -0.04 3.95 3.92 1s4mB1 SER 391 HB3 -0.01 0.09 0.09 -0.04 3.93 4.07 1s4mB1 GLY 392 H 0.02 0.07 0.16 -0.55 8.43 8.12 1s4mB1 GLY 392 HA2 0.01 -0.05 0.30 -0.51 4.01 3.76 1s4mB1 GLY 392 HA3 0.01 0.04 0.36 -0.51 4.01 3.92 1s4mB1 VAL 393 H 0.04 0.42 -0.27 -0.55 8.24 7.87 1s4mB1 VAL 393 HA 0.03 0.32 0.86 -0.75 4.13 4.59 1s4mB1 VAL 393 HB 0.06 0.00 0.10 -0.04 2.12 2.24 1s4mB1 VAL 393 HG13 0.05 0.03 -0.15 -0.04 0.97 0.87 1s4mB1 VAL 393 HG23 0.06 0.07 -0.18 -0.04 0.95 0.85 1s4mB1 SER 394 H 0.03 0.24 0.11 -0.55 8.46 8.30 1s4mB1 SER 394 HA 0.02 0.14 0.58 -0.75 4.49 4.49 1s4mB1 SER 394 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 1s4mB1 SER 394 HB3 0.02 0.00 0.04 -0.04 3.93 3.96 1s4mB1 ALA 395 H 0.05 0.24 0.01 -0.55 8.40 8.16 1s4mB1 ALA 395 HA 0.02 0.38 1.00 -0.75 4.34 4.99 1s4mB1 ALA 395 HB3 0.14 -0.02 -0.08 -0.04 1.41 1.41 1s4mB1 VAL 396 H 0.02 0.71 0.37 -0.55 8.24 8.79 1s4mB1 VAL 396 HA 0.04 0.35 1.03 -0.75 4.13 4.80 1s4mB1 VAL 396 HB 0.00 -0.03 -0.03 -0.04 2.12 2.02 1s4mB1 VAL 396 HG13 -0.08 -0.03 -0.28 -0.04 0.97 0.54 1s4mB1 VAL 396 HG23 0.06 0.00 -0.29 -0.04 0.95 0.68 1s4mB1 VAL 397 H 0.03 0.77 0.46 -0.55 8.24 8.95 1s4mB1 VAL 397 HA 0.10 0.27 1.11 -0.75 4.13 4.86 1s4mB1 VAL 397 HB 0.05 -0.04 0.15 -0.04 2.12 2.24 1s4mB1 VAL 397 HG13 0.07 0.00 -0.02 -0.04 0.97 0.98 1s4mB1 VAL 397 HG23 0.13 -0.00 -0.20 -0.04 0.95 0.83 1s4mB1 VAL 398 H 0.00 0.65 0.39 -0.55 8.24 8.73 1s4mB1 VAL 398 HA -0.07 0.17 0.92 -0.75 4.13 4.39 1s4mB1 VAL 398 HB -0.40 -0.05 0.15 -0.04 2.12 1.79 1s4mB1 VAL 398 HG13 -0.93 0.02 -0.20 -0.04 0.97 -0.17 1s4mB1 VAL 398 HG23 -0.09 0.01 -0.15 -0.04 0.95 0.68 1s4mB1 GLY 399 H 0.01 0.11 0.20 -0.55 8.43 8.21 1s4mB1 GLY 399 HA2 0.07 0.17 0.77 -0.51 4.01 4.52 1s4mB1 GLY 399 HA3 0.09 -0.03 0.41 -0.51 4.01 3.96 1s4mB1 ARG 400 H 0.07 0.13 0.18 -0.55 8.46 8.29 1s4mB1 ARG 400 HA 0.08 0.07 0.48 -0.75 4.34 4.22 1s4mB1 ARG 400 HB2 0.05 -0.03 0.11 -0.04 1.90 1.98 1s4mB1 ARG 400 HB3 0.05 0.01 0.08 -0.04 1.80 1.90 1s4mB1 ARG 400 HG2 0.05 0.25 0.10 -0.04 1.67 2.03 1s4mB1 ARG 400 HG3 0.04 -0.08 0.10 -0.04 1.67 1.69 1s4mB1 ARG 400 HD2 0.04 0.00 0.02 -0.04 3.22 3.24 1s4mB1 ARG 400 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 1s4mB1 ASP 401 H 0.07 0.13 0.18 -0.55 8.40 8.24 1s4mB1 ASP 401 HA 0.05 0.05 0.32 -0.75 4.63 4.30 1s4mB1 ASP 401 HB2 0.05 0.17 -0.03 -0.04 2.71 2.87 1s4mB1 ASP 401 HB3 0.02 0.01 0.17 -0.04 2.70 2.87 1s4mB1 PHE 402 H 0.22 0.07 -0.26 -0.55 8.34 7.82 1s4mB1 PHE 402 HA 0.02 0.01 0.38 -0.75 4.62 4.27 1s4mB1 PHE 402 HB2 0.04 0.08 0.02 -0.04 3.15 3.24 1s4mB1 PHE 402 HB3 0.07 -0.10 0.04 -0.04 3.06 3.03 1s4mB1 PHE 402 HD2 0.09 -0.11 -0.18 -0.04 7.28 7.04 1s4mB1 PHE 402 HE2 -0.03 -0.04 -0.28 -0.04 7.38 6.99 1s4mB1 PHE 402 HZ -0.29 0.00 -0.24 -0.04 7.32 6.76 1s4mB1 ARG 403 H -0.49 0.14 0.24 -0.55 8.46 7.80 1s4mB1 ARG 403 HA -0.45 0.38 0.88 -0.75 4.34 4.40 1s4mB1 ARG 403 HB2 -0.19 -0.12 0.07 -0.04 1.90 1.62 1s4mB1 ARG 403 HB3 -0.25 0.01 0.06 -0.04 1.80 1.58 1s4mB1 ARG 403 HG2 -0.10 0.15 -0.39 -0.04 1.67 1.29 1s4mB1 ARG 403 HG3 -0.11 -0.08 -0.02 -0.04 1.67 1.43 1s4mB1 ARG 403 HD2 -0.20 0.36 0.12 -0.04 3.22 3.46 1s4mB1 ARG 403 HD3 -0.18 0.14 0.15 -0.04 3.22 3.29 1s4mB1 PHE 404 H -0.72 0.65 0.18 -0.55 8.34 7.90 1s4mB1 PHE 404 HA -0.40 0.06 0.48 -0.75 4.62 4.01 1s4mB1 PHE 404 HB2 -0.92 -0.03 -0.01 -0.04 3.15 2.16 1s4mB1 PHE 404 HB3 -0.85 0.10 -0.27 -0.04 3.06 1.99 1s4mB1 PHE 404 HD2 -0.75 0.01 -0.45 -0.04 7.28 6.05 1s4mB1 PHE 404 HE2 0.07 0.05 -0.23 -0.04 7.38 7.23 1s4mB1 PHE 404 HZ 0.29 0.02 -0.14 -0.04 7.32 7.45 1s4mB1 GLY 405 H -0.13 0.14 0.02 -0.55 8.43 7.92 1s4mB1 GLY 405 HA2 -0.06 0.29 0.26 -0.51 4.01 3.99 1s4mB1 GLY 405 HA3 -0.24 -0.04 0.37 -0.51 4.01 3.59 1s4mB1 LYS 406 H -0.13 0.58 0.16 -0.55 8.42 8.48 1s4mB1 LYS 406 HA -0.14 0.31 0.55 -0.75 4.32 4.29 1s4mB1 LYS 406 HB2 -0.10 0.21 -0.06 -0.04 1.87 1.88 1s4mB1 LYS 406 HB3 -0.12 -0.15 0.11 -0.04 1.79 1.59 1s4mB1 LYS 406 HG2 -0.10 -0.03 -0.21 -0.04 1.46 1.09 1s4mB1 LYS 406 HG3 -0.09 -0.00 0.06 -0.04 1.46 1.38 1s4mB1 LYS 406 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 1s4mB1 LYS 406 HD3 -0.06 0.06 0.02 -0.04 1.68 1.65 1s4mB1 LYS 406 HE2 -0.08 -0.02 -0.00 -0.04 2.99 2.85 1s4mB1 LYS 406 HE3 -0.08 -0.03 -0.00 -0.04 2.99 2.84 1s4mB1 ASN 407 H -0.13 0.17 0.24 -0.55 8.53 8.26 1s4mB1 ASN 407 HA -0.10 0.00 0.36 -0.75 4.76 4.27 1s4mB1 ASN 407 HB2 -0.10 0.09 -0.31 -0.04 2.88 2.51 1s4mB1 ASN 407 HB3 -0.09 0.01 0.20 -0.04 2.79 2.87 1s4mB1 ASN 407 HD21 -0.05 -0.00 0.00 -0.04 7.03 6.93 1s4mB1 ASN 407 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 1s4mB1 ALA 408 H -0.17 0.49 -0.33 -0.55 8.40 7.84 1s4mB1 ALA 408 HA -0.25 -0.00 0.08 -0.75 4.34 3.41 1s4mB1 ALA 408 HB3 -0.13 0.01 -0.05 -0.04 1.41 1.20 1s4mB1 SER 409 H -0.26 0.43 -0.46 -0.55 8.46 7.62 1s4mB1 SER 409 HA -0.21 0.09 0.48 -0.75 4.49 4.09 1s4mB1 SER 409 HB2 -0.21 -0.11 0.06 -0.04 3.95 3.64 1s4mB1 SER 409 HB3 -0.17 0.03 0.05 -0.04 3.93 3.80 1s4mB1 GLY 410 H -0.71 0.52 -0.05 -0.55 8.43 7.64 1s4mB1 GLY 410 HA2 -0.81 0.01 0.70 -0.51 4.01 3.39 1s4mB1 GLY 410 HA3 -2.18 -0.02 0.26 -0.51 4.01 1.56 1s4mB1 ASN 411 H -0.08 0.10 0.19 -0.55 8.53 8.19 1s4mB1 ASN 411 HA 0.01 0.31 0.54 -0.75 4.76 4.87 1s4mB1 ASN 411 HB2 0.06 -0.17 0.20 -0.04 2.88 2.93 1s4mB1 ASN 411 HB3 -0.08 0.26 -0.03 -0.04 2.79 2.89 1s4mB1 ASN 411 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 1s4mB1 ASN 411 HD22 -0.06 0.13 -0.07 -0.04 7.74 7.70 1s4mB1 ALA 412 H 0.22 0.24 0.12 -0.55 8.40 8.43 1s4mB1 ALA 412 HA 0.29 0.13 0.31 -0.75 4.34 4.32 1s4mB1 ALA 412 HB3 0.13 0.04 0.04 -0.04 1.41 1.58 1s4mB1 SER 413 H 0.12 0.09 -0.16 -0.55 8.46 7.96 1s4mB1 SER 413 HA 0.06 0.12 0.37 -0.75 4.49 4.28 1s4mB1 SER 413 HB2 0.08 -0.04 0.05 -0.04 3.95 4.00 1s4mB1 SER 413 HB3 0.05 0.06 -0.03 -0.04 3.93 3.97 1s4mB1 PHE 414 H 0.24 0.03 -0.23 -0.55 8.34 7.83 1s4mB1 PHE 414 HA 0.05 0.06 0.31 -0.75 4.62 4.29 1s4mB1 PHE 414 HB2 -0.01 0.04 0.14 -0.04 3.15 3.29 1s4mB1 PHE 414 HB3 0.13 0.03 0.13 -0.04 3.06 3.31 1s4mB1 PHE 414 HD2 0.20 0.05 -0.16 -0.04 7.28 7.32 1s4mB1 PHE 414 HE2 0.12 0.04 -0.18 -0.04 7.38 7.32 1s4mB1 PHE 414 HZ 0.08 -0.05 -0.09 -0.04 7.32 7.22 1s4mB1 LEU 415 H 0.37 0.34 -0.29 -0.55 8.37 8.25 1s4mB1 LEU 415 HA 0.18 0.00 0.33 -0.75 4.35 4.11 1s4mB1 LEU 415 HB2 0.19 0.10 0.07 -0.04 1.64 1.96 1s4mB1 LEU 415 HB3 0.13 0.06 -0.12 -0.04 1.64 1.66 1s4mB1 LEU 415 HG 0.60 0.06 -0.10 -0.04 1.64 2.15 1s4mB1 LEU 415 HD13 0.14 -0.01 -0.21 -0.04 0.93 0.82 1s4mB1 LEU 415 HD23 0.22 -0.01 -0.14 -0.04 0.89 0.92 1s4mB1 ARG 416 H 0.05 0.45 -0.08 -0.55 8.46 8.34 1s4mB1 ARG 416 HA -0.02 0.48 0.42 -0.75 4.34 4.47 1s4mB1 ARG 416 HB2 -0.00 0.03 0.20 -0.04 1.90 2.09 1s4mB1 ARG 416 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.69 1s4mB1 ARG 416 HG2 -0.04 0.01 0.19 -0.04 1.67 1.78 1s4mB1 ARG 416 HG3 0.01 0.13 0.13 -0.04 1.67 1.90 1s4mB1 ARG 416 HD2 0.00 -0.08 0.01 -0.04 3.22 3.11 1s4mB1 ARG 416 HD3 -0.03 -0.01 0.05 -0.04 3.22 3.18 1s4mB1 LYS 417 H -0.08 0.63 -0.11 -0.55 8.42 8.31 1s4mB1 LYS 417 HA -0.07 0.00 0.38 -0.75 4.32 3.87 1s4mB1 LYS 417 HB2 -0.25 0.11 0.09 -0.04 1.87 1.78 1s4mB1 LYS 417 HB3 -0.14 -0.06 0.07 -0.04 1.79 1.62 1s4mB1 LYS 417 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 1s4mB1 LYS 417 HG3 -0.04 0.11 -0.03 -0.04 1.46 1.46 1s4mB1 LYS 417 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 1s4mB1 LYS 417 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 1s4mB1 LYS 417 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1s4mB1 LYS 417 HE3 0.01 -0.06 -0.07 -0.04 2.99 2.84 1s4mB1 LYS 418 H -0.14 0.43 -0.70 -0.55 8.42 7.46 1s4mB1 LYS 418 HA -0.11 0.10 0.79 -0.75 4.32 4.35 1s4mB1 LYS 418 HB2 -0.08 0.14 0.12 -0.04 1.87 2.02 1s4mB1 LYS 418 HB3 -0.04 -0.07 0.17 -0.04 1.79 1.81 1s4mB1 LYS 418 HG2 -0.70 0.14 -0.11 -0.04 1.46 0.75 1s4mB1 LYS 418 HG3 -0.27 -0.13 -0.07 -0.04 1.46 0.95 1s4mB1 LYS 418 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 1s4mB1 LYS 418 HD3 -0.15 0.11 -0.04 -0.04 1.68 1.55 1s4mB1 LYS 418 HE2 -0.35 0.02 -0.08 -0.04 2.99 2.54 1s4mB1 LYS 418 HE3 -0.16 -0.10 -0.07 -0.04 2.99 2.61 1s4mB1 GLY 419 H -0.05 0.54 -0.28 -0.55 8.43 8.09 1s4mB1 GLY 419 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 1s4mB1 GLY 419 HA3 -0.01 0.10 0.67 -0.51 4.01 4.25 1s4mB1 VAL 420 H -0.00 0.23 -0.32 -0.55 8.24 7.60 1s4mB1 VAL 420 HA 0.01 0.22 0.49 -0.75 4.13 4.10 1s4mB1 VAL 420 HB 0.04 -0.18 -0.24 -0.04 2.12 1.69 1s4mB1 VAL 420 HG13 0.03 0.04 -0.36 -0.04 0.97 0.64 1s4mB1 VAL 420 HG23 0.05 0.03 -0.08 -0.04 0.95 0.91 1s4mB1 GLU 421 H -0.01 0.77 0.41 -0.55 8.60 9.22 1s4mB1 GLU 421 HA -0.10 0.01 0.67 -0.75 4.29 4.12 1s4mB1 GLU 421 HB2 -0.03 0.22 0.28 -0.04 2.09 2.51 1s4mB1 GLU 421 HB3 -0.22 -0.10 0.01 -0.04 1.99 1.64 1s4mB1 GLU 421 HG2 -0.09 -0.08 0.04 -0.04 2.34 2.18 1s4mB1 GLU 421 HG3 -0.05 0.04 0.02 -0.04 2.34 2.31 1s4mB1 VAL 422 H -0.20 0.14 0.17 -0.55 8.24 7.81 1s4mB1 VAL 422 HA -0.12 0.38 1.23 -0.75 4.13 4.87 1s4mB1 VAL 422 HB -0.02 -0.06 0.09 -0.04 2.12 2.08 1s4mB1 VAL 422 HG13 0.01 -0.04 -0.29 -0.04 0.97 0.61 1s4mB1 VAL 422 HG23 0.02 0.07 -0.34 -0.04 0.95 0.66 1s4mB1 TYR 423 H 0.03 0.70 0.34 -0.55 8.29 8.81 1s4mB1 TYR 423 HA 0.02 0.10 0.84 -0.75 4.56 4.77 1s4mB1 TYR 423 HB2 0.01 -0.00 0.18 -0.04 3.06 3.21 1s4mB1 TYR 423 HB3 0.01 0.00 -0.04 -0.04 2.98 2.91 1s4mB1 TYR 423 HD2 0.01 0.02 -0.07 -0.04 7.15 7.08 1s4mB1 TYR 423 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 1s4mB1 GLU 424 H 0.10 0.20 0.16 -0.55 8.60 8.52 1s4mB1 GLU 424 HA 0.06 0.32 0.71 -0.75 4.29 4.63 1s4mB1 GLU 424 HB2 0.07 -0.02 0.13 -0.04 2.09 2.23 1s4mB1 GLU 424 HB3 0.07 -0.04 -0.11 -0.04 1.99 1.88 1s4mB1 GLU 424 HG2 0.08 0.03 -0.09 -0.04 2.34 2.33 1s4mB1 GLU 424 HG3 0.05 0.03 -0.19 -0.04 2.34 2.20 1s4mB1 ILE 425 H 0.07 0.62 0.35 -0.55 8.25 8.74 1s4mB1 ILE 425 HA 0.05 0.09 0.65 -0.75 4.18 4.22 1s4mB1 ILE 425 HB 0.07 -0.11 0.03 -0.04 1.89 1.83 1s4mB1 ILE 425 HG12 0.07 0.17 -0.04 -0.04 1.49 1.65 1s4mB1 ILE 425 HG13 0.05 -0.02 -0.09 -0.04 1.21 1.11 1s4mB1 ILE 425 HG23 0.04 0.05 -0.14 -0.04 0.93 0.84 1s4mB1 ILE 425 HD13 0.04 0.01 -0.21 -0.04 0.88 0.68 1s4mB1 GLU 426 H 0.04 0.15 0.15 -0.55 8.60 8.40 1s4mB1 GLU 426 HA 0.04 -0.03 0.48 -0.75 4.29 4.03 1s4mB1 GLU 426 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 1s4mB1 GLU 426 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 1s4mB1 GLU 426 HG2 0.02 0.11 -0.03 -0.04 2.34 2.40 1s4mB1 GLU 426 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 1s4mB1 ASP 427 H 0.03 0.04 0.17 -0.55 8.40 8.09 1s4mB1 ASP 427 HA 0.03 -0.00 0.41 -0.75 4.63 4.31 1s4mB1 ASP 427 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 1s4mB1 ASP 427 HB3 0.00 0.07 0.07 -0.04 2.70 2.81 1s4mB1 VAL 428 H 0.00 0.02 0.22 -0.55 8.24 7.94 1s4mB1 VAL 428 HA 0.00 0.17 0.69 -0.75 4.13 4.24 1s4mB1 VAL 428 HB -0.01 -0.16 0.11 -0.04 2.12 2.01 1s4mB1 VAL 428 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 1s4mB1 VAL 428 HG23 0.02 0.04 -0.04 -0.04 0.95 0.93 1s4mB1 VAL 429 H -0.00 0.21 0.14 -0.55 8.24 8.04 1s4mB1 VAL 429 HA 0.02 0.30 0.96 -0.75 4.13 4.65 1s4mB1 VAL 429 HB 0.00 0.00 0.08 -0.04 2.12 2.16 1s4mB1 VAL 429 HG13 0.01 -0.03 -0.32 -0.04 0.97 0.59 1s4mB1 VAL 429 HG23 0.01 0.03 -0.23 -0.04 0.95 0.71 1s4mB1 VAL 430 H 0.05 0.93 0.22 -0.55 8.24 8.89 1s4mB1 VAL 430 HA -0.06 0.17 0.95 -0.75 4.13 4.44 1s4mB1 VAL 430 HB -0.09 -0.04 0.04 -0.04 2.12 1.99 1s4mB1 VAL 430 HG13 -0.43 0.01 -0.19 -0.04 0.97 0.31 1s4mB1 VAL 430 HG23 -0.11 0.04 -0.18 -0.04 0.95 0.66 1s4mB1 GLN 431 H -0.03 0.19 0.08 -0.55 8.47 8.17 1s4mB1 GLN 431 HA -0.00 0.05 0.33 -0.75 4.36 3.97 1s4mB1 GLN 431 HB2 0.08 0.20 0.15 -0.04 2.15 2.54 1s4mB1 GLN 431 HB3 0.03 0.01 0.17 -0.04 2.02 2.19 1s4mB1 GLN 431 HG2 -0.04 0.02 0.01 -0.04 2.40 2.35 1s4mB1 GLN 431 HG3 -0.11 -0.08 -0.27 -0.04 2.39 1.89 1s4mB1 GLN 431 HE21 -0.06 0.02 -0.01 -0.04 6.97 6.88 1s4mB1 GLN 431 HE22 -0.15 -0.01 -0.04 -0.04 7.69 7.45 1s4mB1 GLY 432 H 0.01 0.07 -0.17 -0.55 8.43 7.79 1s4mB1 GLY 432 HA2 0.01 -0.01 0.20 -0.51 4.01 3.71 1s4mB1 GLY 432 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 1s4mB1 LYS 433 H 0.06 0.23 -0.90 -0.55 8.42 7.26 1s4mB1 LYS 433 HA 0.02 0.16 0.91 -0.75 4.32 4.66 1s4mB1 LYS 433 HB2 0.18 0.20 0.02 -0.04 1.87 2.23 1s4mB1 LYS 433 HB3 0.02 -0.04 -0.07 -0.04 1.79 1.66 1s4mB1 LYS 433 HG2 0.04 0.15 -0.18 -0.04 1.46 1.43 1s4mB1 LYS 433 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.37 1s4mB1 LYS 433 HD2 -0.03 -0.07 0.04 -0.04 1.69 1.59 1s4mB1 LYS 433 HD3 0.00 0.08 0.09 -0.04 1.68 1.81 1s4mB1 LYS 433 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 1s4mB1 LYS 433 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.89 1s4mB1 ARG 434 H 0.00 0.15 0.09 -0.55 8.46 8.15 1s4mB1 ARG 434 HA 0.01 0.24 0.66 -0.75 4.34 4.49 1s4mB1 ARG 434 HB2 -0.01 -0.04 0.12 -0.04 1.90 1.93 1s4mB1 ARG 434 HB3 -0.01 0.01 -0.02 -0.04 1.80 1.74 1s4mB1 ARG 434 HG2 0.01 0.04 -0.11 -0.04 1.67 1.56 1s4mB1 ARG 434 HG3 0.01 -0.00 -0.09 -0.04 1.67 1.54 1s4mB1 ARG 434 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1s4mB1 ARG 434 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1s4mB1 VAL 435 H -0.01 0.78 0.33 -0.55 8.24 8.79 1s4mB1 VAL 435 HA -0.05 0.05 0.47 -0.75 4.13 3.85 1s4mB1 VAL 435 HB -0.16 -0.14 0.23 -0.04 2.12 2.01 1s4mB1 VAL 435 HG13 -0.57 -0.05 -0.09 -0.04 0.97 0.22 1s4mB1 VAL 435 HG23 0.08 0.08 0.02 -0.04 0.95 1.09 1s4mB1 SER 436 H -0.22 0.25 0.26 -0.55 8.46 8.20 1s4mB1 SER 436 HA -0.14 0.10 0.44 -0.75 4.49 4.13 1s4mB1 SER 436 HB2 0.05 -0.08 0.19 -0.04 3.95 4.06 1s4mB1 SER 436 HB3 -0.03 0.23 -0.10 -0.04 3.93 3.98 1s4mB1 SER 437 H 0.26 0.18 0.18 -0.55 8.46 8.53 1s4mB1 SER 437 HA 0.22 0.14 0.48 -0.75 4.49 4.57 1s4mB1 SER 437 HB2 0.18 -0.03 0.17 -0.04 3.95 4.23 1s4mB1 SER 437 HB3 0.18 0.06 0.11 -0.04 3.93 4.23 1s4mB1 SER 438 H 0.06 0.06 -0.11 -0.55 8.46 7.92 1s4mB1 SER 438 HA -0.01 0.12 0.32 -0.75 4.49 4.17 1s4mB1 SER 438 HB2 0.00 -0.05 0.06 -0.04 3.95 3.92 1s4mB1 SER 438 HB3 -0.01 0.11 -0.04 -0.04 3.93 3.95 1s4mB1 LEU 439 H -0.06 0.03 -0.23 -0.55 8.37 7.57 1s4mB1 LEU 439 HA -0.12 0.11 0.43 -0.75 4.35 4.01 1s4mB1 LEU 439 HB2 -0.13 0.04 0.13 -0.04 1.64 1.63 1s4mB1 LEU 439 HB3 -0.20 -0.05 0.18 -0.04 1.64 1.52 1s4mB1 LEU 439 HG -0.23 0.02 0.02 -0.04 1.64 1.40 1s4mB1 LEU 439 HD13 -0.29 0.01 -0.07 -0.04 0.93 0.54 1s4mB1 LEU 439 HD23 -0.63 -0.02 -0.28 -0.04 0.89 -0.08 1s4mB1 ILE 440 H -0.09 0.42 -0.09 -0.55 8.25 7.94 1s4mB1 ILE 440 HA -0.14 0.03 0.47 -0.75 4.18 3.79 1s4mB1 ILE 440 HB 0.03 0.07 0.16 -0.04 1.89 2.11 1s4mB1 ILE 440 HG12 -0.04 0.00 0.01 -0.04 1.49 1.42 1s4mB1 ILE 440 HG13 -0.11 0.04 0.08 -0.04 1.21 1.19 1s4mB1 ILE 440 HG23 0.04 0.01 -0.04 -0.04 0.93 0.89 1s4mB1 ILE 440 HD13 0.12 -0.01 -0.18 -0.04 0.88 0.76 1s4mB1 ARG 441 H -0.06 0.65 -0.07 -0.55 8.46 8.43 1s4mB1 ARG 441 HA -0.15 0.03 0.30 -0.75 4.34 3.77 1s4mB1 ARG 441 HB2 -0.11 0.07 0.10 -0.04 1.90 1.91 1s4mB1 ARG 441 HB3 -0.16 0.02 -0.02 -0.04 1.80 1.60 1s4mB1 ARG 441 HG2 -0.09 0.10 -0.07 -0.04 1.67 1.57 1s4mB1 ARG 441 HG3 -0.02 0.03 0.03 -0.04 1.67 1.66 1s4mB1 ARG 441 HD2 -0.10 -0.09 -0.13 -0.04 3.22 2.86 1s4mB1 ARG 441 HD3 -0.37 0.05 -0.05 -0.04 3.22 2.80 1s4mB1 ASN 442 H -0.11 0.31 -0.48 -0.55 8.53 7.71 1s4mB1 ASN 442 HA -0.10 0.05 0.44 -0.75 4.76 4.41 1s4mB1 ASN 442 HB2 -0.09 0.12 0.18 -0.04 2.88 3.05 1s4mB1 ASN 442 HB3 -0.11 0.13 0.15 -0.04 2.79 2.92 1s4mB1 ASN 442 HD21 -0.05 -0.01 -0.00 -0.04 7.03 6.92 1s4mB1 ASN 442 HD22 -0.06 0.00 0.00 -0.04 7.74 7.64 1s4mB1 LEU 443 H -0.14 0.47 -0.03 -0.55 8.37 8.12 1s4mB1 LEU 443 HA -0.08 0.01 0.35 -0.75 4.35 3.87 1s4mB1 LEU 443 HB2 -0.11 0.10 0.14 -0.04 1.64 1.72 1s4mB1 LEU 443 HB3 -0.05 0.00 -0.07 -0.04 1.64 1.48 1s4mB1 LEU 443 HG -0.21 0.23 0.06 -0.04 1.64 1.67 1s4mB1 LEU 443 HD13 -0.22 -0.03 -0.13 -0.04 0.93 0.51 1s4mB1 LEU 443 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.73 1s4mB1 VAL 444 H -0.20 0.57 -0.27 -0.55 8.24 7.80 1s4mB1 VAL 444 HA -0.23 -0.07 0.27 -0.75 4.13 3.35 1s4mB1 VAL 444 HB -0.32 0.18 0.04 -0.04 2.12 1.98 1s4mB1 VAL 444 HG13 -0.44 0.04 -0.43 -0.04 0.97 0.10 1s4mB1 VAL 444 HG23 -0.87 0.04 -0.04 -0.04 0.95 0.03 1s4mB1 GLN 445 H -0.12 0.55 -0.14 -0.55 8.47 8.21 1s4mB1 GLN 445 HA -0.03 0.21 0.37 -0.75 4.36 4.15 1s4mB1 GLN 445 HB2 -0.07 0.04 0.14 -0.04 2.15 2.22 1s4mB1 GLN 445 HB3 -0.05 -0.08 0.06 -0.04 2.02 1.92 1s4mB1 GLN 445 HG2 -0.06 0.11 0.09 -0.04 2.40 2.49 1s4mB1 GLN 445 HG3 -0.11 0.25 0.13 -0.04 2.39 2.62 1s4mB1 GLN 445 HE21 -0.08 -0.04 0.02 -0.04 6.97 6.83 1s4mB1 GLN 445 HE22 -0.06 0.03 0.06 -0.04 7.69 7.68 1s4mB1 GLU 446 H -0.07 0.39 -0.45 -0.55 8.60 7.93 1s4mB1 GLU 446 HA -0.06 0.12 0.73 -0.75 4.29 4.33 1s4mB1 GLU 446 HB2 -0.06 0.03 0.11 -0.04 2.09 2.12 1s4mB1 GLU 446 HB3 -0.08 -0.07 0.13 -0.04 1.99 1.93 1s4mB1 GLU 446 HG2 -0.06 -0.03 -0.01 -0.04 2.34 2.21 1s4mB1 GLU 446 HG3 -0.06 0.08 -0.06 -0.04 2.34 2.26 1s4mB1 GLY 447 H 0.00 0.47 -0.32 -0.55 8.43 8.03 1s4mB1 GLY 447 HA2 0.27 0.01 0.34 -0.51 4.01 4.12 1s4mB1 GLY 447 HA3 0.07 0.08 0.42 -0.51 4.01 4.07 1s4mB1 ARG 448 H -0.01 0.52 -0.24 -0.55 8.46 8.18 1s4mB1 ARG 448 HA 0.04 0.11 0.53 -0.75 4.34 4.27 1s4mB1 ARG 448 HB2 -0.01 -0.01 0.15 -0.04 1.90 1.99 1s4mB1 ARG 448 HB3 0.02 -0.07 0.15 -0.04 1.80 1.86 1s4mB1 ARG 448 HG2 -0.05 0.01 -0.04 -0.04 1.67 1.56 1s4mB1 ARG 448 HG3 -0.06 0.15 -0.21 -0.04 1.67 1.50 1s4mB1 ARG 448 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.16 1s4mB1 ARG 448 HD3 -0.05 0.00 0.00 -0.04 3.22 3.13 1s4mB1 VAL 449 H 0.22 0.58 -0.47 -0.55 8.24 8.02 1s4mB1 VAL 449 HA 0.14 -0.00 0.24 -0.75 4.13 3.76 1s4mB1 VAL 449 HB 0.27 0.22 -0.10 -0.04 2.12 2.47 1s4mB1 VAL 449 HG13 0.19 -0.01 -0.15 -0.04 0.97 0.96 1s4mB1 VAL 449 HG23 0.36 0.08 -0.28 -0.04 0.95 1.07 1s4mB1 GLU 450 H 0.17 0.08 -0.21 -0.55 8.60 8.09 1s4mB1 GLU 450 HA 0.24 0.24 0.60 -0.75 4.29 4.61 1s4mB1 GLU 450 HB2 0.12 -0.06 0.07 -0.04 2.09 2.18 1s4mB1 GLU 450 HB3 0.12 0.02 0.06 -0.04 1.99 2.15 1s4mB1 GLU 450 HG2 0.17 0.19 0.18 -0.04 2.34 2.84 1s4mB1 GLU 450 HG3 0.17 -0.15 0.20 -0.04 2.34 2.52 1s4mB1 GLU 451 H 0.12 0.29 -0.29 -0.55 8.60 8.17 1s4mB1 GLU 451 HA 0.09 0.13 0.65 -0.75 4.29 4.41 1s4mB1 GLU 451 HB2 0.10 0.20 0.10 -0.04 2.09 2.44 1s4mB1 GLU 451 HB3 0.20 -0.05 0.05 -0.04 1.99 2.15 1s4mB1 GLU 451 HG2 0.08 0.01 -0.00 -0.04 2.34 2.39 1s4mB1 GLU 451 HG3 0.07 -0.07 -0.06 -0.04 2.34 2.24 1s4mB1 ILE 452 H 0.14 0.27 -0.28 -0.55 8.25 7.83 1s4mB1 ILE 452 HA 0.23 -0.01 0.42 -0.75 4.18 4.07 1s4mB1 ILE 452 HB 0.17 0.19 0.19 -0.04 1.89 2.40 1s4mB1 ILE 452 HG12 0.02 -0.07 -0.01 -0.04 1.49 1.39 1s4mB1 ILE 452 HG13 0.07 0.15 -0.05 -0.04 1.21 1.34 1s4mB1 ILE 452 HG23 0.15 0.00 -0.05 -0.04 0.93 1.00 1s4mB1 ILE 452 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 1s4mB1 PRO 453 HA -0.05 0.02 0.29 -0.51 4.44 4.20 1s4mB1 PRO 453 HB2 -0.16 0.07 -0.13 -0.04 2.28 2.02 1s4mB1 PRO 453 HB3 -0.29 0.01 -0.20 -0.04 2.02 1.50 1s4mB1 PRO 453 HG2 -0.47 0.11 -0.04 -0.04 2.03 1.59 1s4mB1 PRO 453 HG3 -0.46 -0.04 -0.30 -0.04 2.03 1.19 1s4mB1 PRO 453 HD2 0.02 0.27 -0.34 -0.04 3.68 3.59 1s4mB1 PRO 453 HD3 0.10 0.23 0.07 -0.04 3.65 4.01 1s4mB1 ALA 454 H -0.07 0.29 -0.40 -0.55 8.40 7.67 1s4mB1 ALA 454 HA -0.17 0.06 0.38 -0.75 4.34 3.86 1s4mB1 ALA 454 HB3 -0.39 0.03 0.04 -0.04 1.41 1.04 1s4mB1 TYR 455 H 0.06 0.49 -0.27 -0.55 8.29 8.02 1s4mB1 TYR 455 HA -0.05 0.14 0.86 -0.75 4.56 4.76 1s4mB1 TYR 455 HB2 -0.02 0.07 0.16 -0.04 3.06 3.23 1s4mB1 TYR 455 HB3 -0.09 -0.17 0.01 -0.04 2.98 2.70 1s4mB1 TYR 455 HD2 -0.05 0.04 -0.01 -0.04 7.15 7.09 1s4mB1 TYR 455 HE2 -0.03 0.08 -0.06 -0.04 6.85 6.81 1s4mB1 LEU 456 H 0.16 0.65 0.20 -0.55 8.37 8.83 1s4mB1 LEU 456 HA 0.20 -0.10 0.46 -0.75 4.35 4.15 1s4mB1 LEU 456 HB2 0.16 -0.09 0.04 -0.04 1.64 1.71 1s4mB1 LEU 456 HB3 0.11 0.20 -0.05 -0.04 1.64 1.86 1s4mB1 LEU 456 HG 0.13 0.08 -0.20 -0.04 1.64 1.61 1s4mB1 LEU 456 HD13 0.20 -0.03 -0.05 -0.04 0.93 1.01 1s4mB1 LEU 456 HD23 0.20 0.02 -0.29 -0.04 0.89 0.78 1s4mB1 GLY 457 H 0.03 0.36 -0.15 -0.55 8.43 8.13 1s4mB1 GLY 457 HA2 -0.01 0.09 0.26 -0.51 4.01 3.84 1s4mB1 GLY 457 HA3 0.04 0.11 0.63 -0.51 4.01 4.28 1s4mB1 ARG 458 H 0.02 0.16 -0.19 -0.55 8.46 7.89 1s4mB1 ARG 458 HA -0.11 0.08 0.39 -0.75 4.34 3.95 1s4mB1 ARG 458 HB2 0.04 -0.07 0.08 -0.04 1.90 1.90 1s4mB1 ARG 458 HB3 0.02 0.15 -0.12 -0.04 1.80 1.80 1s4mB1 ARG 458 HG2 0.07 -0.03 -0.43 -0.04 1.67 1.23 1s4mB1 ARG 458 HG3 0.08 0.16 -0.40 -0.04 1.67 1.47 1s4mB1 ARG 458 HD2 0.05 -0.03 -0.11 -0.04 3.22 3.09 1s4mB1 ARG 458 HD3 0.05 0.04 -0.15 -0.04 3.22 3.13 1s4mB1 TYR 459 H 0.05 0.12 0.07 -0.55 8.29 7.99 1s4mB1 TYR 459 HA 0.11 0.09 0.57 -0.75 4.56 4.58 1s4mB1 TYR 459 HB2 0.04 -0.06 0.00 -0.04 3.06 3.00 1s4mB1 TYR 459 HB3 0.09 0.15 0.02 -0.04 2.98 3.19 1s4mB1 TYR 459 HD2 0.07 0.08 0.05 -0.04 7.15 7.31 1s4mB1 TYR 459 HE2 0.06 0.05 0.01 -0.04 6.85 6.93 1s4mB1 PHE 460 H 0.37 0.16 0.21 -0.55 8.34 8.53 1s4mB1 PHE 460 HA 0.07 0.05 0.44 -0.75 4.62 4.42 1s4mB1 PHE 460 HB2 0.07 -0.04 0.11 -0.04 3.15 3.25 1s4mB1 PHE 460 HB3 0.07 -0.01 0.12 -0.04 3.06 3.20 1s4mB1 PHE 460 HD2 -0.01 -0.07 -0.06 -0.04 7.28 7.10 1s4mB1 PHE 460 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.27 1s4mB1 PHE 460 HZ -0.06 0.13 -0.05 -0.04 7.32 7.30 1s4mB1 GLU 461 H -0.55 0.17 0.17 -0.55 8.60 7.84 1s4mB1 GLU 461 HA -0.32 0.37 1.16 -0.75 4.29 4.75 1s4mB1 GLU 461 HB2 -0.19 -0.05 0.00 -0.04 2.09 1.82 1s4mB1 GLU 461 HB3 -0.20 -0.02 -0.17 -0.04 1.99 1.56 1s4mB1 GLU 461 HG2 -0.07 -0.02 -0.38 -0.04 2.34 1.84 1s4mB1 GLU 461 HG3 -0.03 0.07 -0.55 -0.04 2.34 1.79 1s4mB1 ILE 462 H -0.28 0.61 0.29 -0.55 8.25 8.32 1s4mB1 ILE 462 HA -0.39 0.17 0.82 -0.75 4.18 4.02 1s4mB1 ILE 462 HB -0.19 -0.04 0.05 -0.04 1.89 1.67 1s4mB1 ILE 462 HG12 -0.33 -0.03 -0.30 -0.04 1.49 0.79 1s4mB1 ILE 462 HG13 -0.13 -0.03 -0.12 -0.04 1.21 0.89 1s4mB1 ILE 462 HG23 -0.38 -0.00 -0.18 -0.04 0.93 0.32 1s4mB1 ILE 462 HD13 -0.42 0.02 -0.04 -0.04 0.88 0.40 1s4mB1 GLU 463 H -0.20 0.27 0.17 -0.55 8.60 8.29 1s4mB1 GLU 463 HA -0.13 0.32 0.91 -0.75 4.29 4.64 1s4mB1 GLU 463 HB2 -0.13 0.00 0.00 -0.04 2.09 1.92 1s4mB1 GLU 463 HB3 -0.13 -0.08 -0.04 -0.04 1.99 1.69 1s4mB1 GLU 463 HG2 -0.10 0.05 0.08 -0.04 2.34 2.32 1s4mB1 GLU 463 HG3 -0.11 -0.02 -0.06 -0.04 2.34 2.12 1s4mB1 GLY 464 H -0.09 0.51 0.32 -0.55 8.43 8.63 1s4mB1 GLY 464 HA2 -0.06 -0.02 0.32 -0.51 4.01 3.74 1s4mB1 GLY 464 HA3 -0.06 0.23 0.43 -0.51 4.01 4.10 1s4mB1 ILE 465 H -0.04 0.38 0.29 -0.55 8.25 8.33 1s4mB1 ILE 465 HA -0.06 0.25 0.66 -0.75 4.18 4.28 1s4mB1 ILE 465 HB -0.06 -0.02 0.07 -0.04 1.89 1.84 1s4mB1 ILE 465 HG12 -0.04 -0.05 0.02 -0.04 1.49 1.37 1s4mB1 ILE 465 HG13 -0.05 0.00 -0.01 -0.04 1.21 1.11 1s4mB1 ILE 465 HG23 -0.13 0.05 -0.11 -0.04 0.93 0.70 1s4mB1 ILE 465 HD13 -0.05 0.03 -0.21 -0.04 0.88 0.61 1s4mB1 VAL 466 H -0.07 0.38 0.26 -0.55 8.24 8.26 1s4mB1 VAL 466 HA 0.01 0.35 0.77 -0.75 4.13 4.51 1s4mB1 VAL 466 HB -0.01 0.09 0.07 -0.04 2.12 2.23 1s4mB1 VAL 466 HG13 0.12 -0.07 -0.14 -0.04 0.97 0.84 1s4mB1 VAL 466 HG23 -0.00 0.04 -0.09 -0.04 0.95 0.86 1s4mB1 HIS 467 H 0.07 0.76 0.35 -0.55 8.41 9.05 1s4mB1 HIS 467 HA 0.09 -0.10 0.49 -0.75 4.63 4.36 1s4mB1 HIS 467 HB2 0.35 -0.07 -0.04 -0.04 3.26 3.46 1s4mB1 HIS 467 HB3 0.09 0.17 0.36 -0.04 3.20 3.77 1s4mB1 HIS 467 HD2 0.17 0.01 0.07 -0.04 6.97 7.16 1s4mB1 HIS 467 HE1 0.09 0.04 -0.02 -0.04 7.75 7.81 1s4mB1 LYS 468 H -0.56 0.10 0.06 -0.55 8.42 7.47 1s4mB1 LYS 468 HA -0.04 0.09 0.09 -0.75 4.32 3.70 1s4mB1 LYS 468 HB2 -0.28 -0.02 0.11 -0.04 1.87 1.64 1s4mB1 LYS 468 HB3 -0.15 0.02 0.05 -0.04 1.79 1.67 1s4mB1 LYS 468 HG2 0.03 0.02 0.04 -0.04 1.46 1.51 1s4mB1 LYS 468 HG3 -0.03 0.03 0.03 -0.04 1.46 1.46 1s4mB1 LYS 468 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1s4mB1 LYS 468 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1s4mB1 LYS 468 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1s4mB1 LYS 468 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1s4mB1 PHE 478 HA 0.06 -0.05 0.15 -0.75 4.62 4.03 1s4mB1 PHE 478 HB2 -0.07 -0.05 0.01 -0.04 3.15 3.00 1s4mB1 PHE 478 HB3 0.37 0.09 -0.03 -0.04 3.06 3.44 1s4mB1 PHE 478 HD2 0.08 0.01 0.04 -0.04 7.28 7.37 1s4mB1 PHE 478 HE2 0.03 -0.01 0.02 -0.04 7.38 7.38 1s4mB1 PHE 478 HZ 0.03 -0.01 0.02 -0.04 7.32 7.31 1s4mB1 PRO 479 HA 0.10 -0.05 0.47 -0.51 4.44 4.45 1s4mB1 PRO 479 HB2 0.17 0.04 0.17 -0.04 2.28 2.62 1s4mB1 PRO 479 HB3 0.09 -0.00 0.09 -0.04 2.02 2.16 1s4mB1 PRO 479 HG2 0.02 0.02 0.10 -0.04 2.03 2.12 1s4mB1 PRO 479 HG3 -0.05 0.01 0.11 -0.04 2.03 2.06 1s4mB1 PRO 479 HD2 0.28 0.10 0.18 -0.04 3.68 4.20 1s4mB1 PRO 479 HD3 -0.48 0.09 0.16 -0.04 3.65 3.38 1s4mB1 THR 480 H 0.13 0.10 0.31 -0.55 8.28 8.27 1s4mB1 THR 480 HA 0.15 0.23 1.10 -0.75 4.39 5.12 1s4mB1 THR 480 HB 0.14 -0.02 -0.26 -0.04 4.32 4.13 1s4mB1 THR 480 HG23 0.27 0.08 -0.19 -0.04 1.22 1.34 1s4mB1 ALA 481 H 0.08 0.76 0.32 -0.55 8.40 9.01 1s4mB1 ALA 481 HA 0.10 0.11 0.99 -0.75 4.34 4.78 1s4mB1 ALA 481 HB3 0.04 0.01 -0.00 -0.04 1.41 1.41 1s4mB1 ASN 482 H 0.07 0.09 0.20 -0.55 8.53 8.36 1s4mB1 ASN 482 HA 0.06 0.30 0.81 -0.75 4.76 5.17 1s4mB1 ASN 482 HB2 -0.01 0.02 0.15 -0.04 2.88 3.00 1s4mB1 ASN 482 HB3 -0.03 -0.24 0.16 -0.04 2.79 2.65 1s4mB1 ASN 482 HD21 -0.03 0.09 -0.02 -0.04 7.03 7.03 1s4mB1 ASN 482 HD22 -0.13 -0.23 0.05 -0.04 7.74 7.40 1s4mB1 ILE 483 H 0.09 0.81 0.30 -0.55 8.25 8.90 1s4mB1 ILE 483 HA 0.01 0.24 0.80 -0.75 4.18 4.47 1s4mB1 ILE 483 HB 0.03 -0.03 -0.04 -0.04 1.89 1.81 1s4mB1 ILE 483 HG12 0.06 0.05 -0.26 -0.04 1.49 1.30 1s4mB1 ILE 483 HG13 0.02 -0.03 -0.26 -0.04 1.21 0.90 1s4mB1 ILE 483 HG23 -0.06 0.01 -0.53 -0.04 0.93 0.30 1s4mB1 ILE 483 HD13 -0.02 0.01 -0.35 -0.04 0.88 0.48 1s4mB1 ASP 484 H -0.01 0.87 0.20 -0.55 8.40 8.91 1s4mB1 ASP 484 HA 0.01 0.13 0.79 -0.75 4.63 4.80 1s4mB1 ASP 484 HB2 0.00 0.09 -0.03 -0.04 2.71 2.73 1s4mB1 ASP 484 HB3 -0.02 -0.01 0.22 -0.04 2.70 2.85 1s4mB1 ARG 485 H -0.01 0.26 0.10 -0.55 8.46 8.25 1s4mB1 ARG 485 HA -0.07 0.31 0.75 -0.75 4.34 4.58 1s4mB1 ARG 485 HB2 -0.05 0.06 0.06 -0.04 1.90 1.93 1s4mB1 ARG 485 HB3 -0.09 -0.06 0.17 -0.04 1.80 1.77 1s4mB1 ARG 485 HG2 -0.24 0.02 -0.04 -0.04 1.67 1.38 1s4mB1 ARG 485 HG3 -0.15 0.00 -0.11 -0.04 1.67 1.37 1s4mB1 ARG 485 HD2 -1.06 -0.03 -0.05 -0.04 3.22 2.04 1s4mB1 ARG 485 HD3 -0.20 0.06 -0.02 -0.04 3.22 3.02 1s4mB1 GLY 486 H -0.01 0.03 -0.35 -0.55 8.43 7.56 1s4mB1 GLY 486 HA2 -0.00 0.03 0.27 -0.51 4.01 3.79 1s4mB1 GLY 486 HA3 0.00 0.10 0.87 -0.51 4.01 4.48 1s4mB1 ASN 487 H 0.03 0.05 0.16 -0.55 8.53 8.21 1s4mB1 ASN 487 HA 0.02 0.33 1.00 -0.75 4.76 5.36 1s4mB1 ASN 487 HB2 0.03 -0.05 0.05 -0.04 2.88 2.87 1s4mB1 ASN 487 HB3 0.02 0.04 0.13 -0.04 2.79 2.94 1s4mB1 ASN 487 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 1s4mB1 ASN 487 HD22 0.02 -0.02 0.00 -0.04 7.74 7.70 1s4mB1 GLU 488 H 0.06 -0.02 -0.02 -0.55 8.60 8.07 1s4mB1 GLU 488 HA 0.13 0.08 0.47 -0.75 4.29 4.22 1s4mB1 GLU 488 HB2 0.10 -0.07 0.12 -0.04 2.09 2.20 1s4mB1 GLU 488 HB3 0.14 0.07 -0.13 -0.04 1.99 2.03 1s4mB1 GLU 488 HG2 0.32 0.05 0.08 -0.04 2.34 2.75 1s4mB1 GLU 488 HG3 0.23 0.06 0.09 -0.04 2.34 2.67 1s4mB1 LYS 489 H 0.23 0.07 0.13 -0.55 8.42 8.29 1s4mB1 LYS 489 HA 0.03 0.22 0.71 -0.75 4.32 4.52 1s4mB1 LYS 489 HB2 -0.15 0.05 0.10 -0.04 1.87 1.83 1s4mB1 LYS 489 HB3 -0.14 -0.11 0.22 -0.04 1.79 1.72 1s4mB1 LYS 489 HG2 0.00 -0.06 -0.24 -0.04 1.46 1.12 1s4mB1 LYS 489 HG3 -0.05 0.08 -0.02 -0.04 1.46 1.43 1s4mB1 LYS 489 HD2 -0.22 -0.01 0.02 -0.04 1.69 1.44 1s4mB1 LYS 489 HD3 -0.30 -0.05 0.04 -0.04 1.68 1.33 1s4mB1 LYS 489 HE2 0.01 0.11 -0.19 -0.04 2.99 2.89 1s4mB1 LYS 489 HE3 -0.05 0.01 -0.07 -0.04 2.99 2.84 1s4mB1 LEU 490 H 0.05 0.31 0.08 -0.55 8.37 8.27 1s4mB1 LEU 490 HA 0.09 0.06 0.81 -0.75 4.35 4.55 1s4mB1 LEU 490 HB2 0.03 0.03 -0.09 -0.04 1.64 1.58 1s4mB1 LEU 490 HB3 0.06 0.14 -0.16 -0.04 1.64 1.64 1s4mB1 LEU 490 HG 0.06 0.05 -0.51 -0.04 1.64 1.20 1s4mB1 LEU 490 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 1s4mB1 LEU 490 HD23 0.10 -0.04 -0.52 -0.04 0.89 0.39 1s4mB1 VAL 491 H 0.03 0.82 -0.11 -0.55 8.24 8.43 1s4mB1 VAL 491 HA -0.06 0.35 0.42 -0.75 4.13 4.08 1s4mB1 VAL 491 HB -0.11 0.10 -0.17 -0.04 2.12 1.90 1s4mB1 VAL 491 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 1s4mB1 VAL 491 HG23 -0.12 0.03 -0.09 -0.04 0.95 0.72 1s4mB1 ASP 492 H 0.00 0.17 0.20 -0.55 8.40 8.23 1s4mB1 ASP 492 HA 0.22 0.10 0.79 -0.75 4.63 4.99 1s4mB1 ASP 492 HB2 0.05 -0.02 0.11 -0.04 2.71 2.81 1s4mB1 ASP 492 HB3 0.12 0.09 -0.04 -0.04 2.70 2.83 1s4mB1 LEU 493 H 0.31 0.06 0.02 -0.55 8.37 8.21 1s4mB1 LEU 493 HA -0.00 0.14 0.27 -0.75 4.35 4.00 1s4mB1 LEU 493 HB2 0.19 -0.06 -0.03 -0.04 1.64 1.69 1s4mB1 LEU 493 HB3 -0.00 0.13 -0.06 -0.04 1.64 1.66 1s4mB1 LEU 493 HG 0.24 0.00 -0.09 -0.04 1.64 1.75 1s4mB1 LEU 493 HD13 -0.17 -0.01 -0.13 -0.04 0.93 0.57 1s4mB1 LEU 493 HD23 -0.15 0.01 -0.03 -0.04 0.89 0.69 1s4mB1 LYS 494 H 0.16 0.19 0.13 -0.55 8.42 8.34 1s4mB1 LYS 494 HA 0.09 0.06 0.49 -0.75 4.32 4.20 1s4mB1 LYS 494 HB2 0.04 0.21 -0.15 -0.04 1.87 1.93 1s4mB1 LYS 494 HB3 0.23 -0.13 -0.09 -0.04 1.79 1.76 1s4mB1 LYS 494 HG2 0.18 0.23 -0.18 -0.04 1.46 1.64 1s4mB1 LYS 494 HG3 0.04 -0.06 0.07 -0.04 1.46 1.46 1s4mB1 LYS 494 HD2 -0.14 0.02 -0.05 -0.04 1.69 1.48 1s4mB1 LYS 494 HD3 -0.34 -0.01 -0.17 -0.04 1.68 1.11 1s4mB1 LYS 494 HE2 -0.33 -0.04 -0.01 -0.04 2.99 2.58 1s4mB1 LYS 494 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 1s4mB1 ARG 495 H 0.10 0.05 0.16 -0.55 8.46 8.22 1s4mB1 ARG 495 HA 0.12 0.08 0.34 -0.75 4.34 4.12 1s4mB1 ARG 495 HB2 0.07 -0.06 0.18 -0.04 1.90 2.05 1s4mB1 ARG 495 HB3 0.06 -0.07 0.09 -0.04 1.80 1.85 1s4mB1 ARG 495 HG2 0.04 -0.08 -0.06 -0.04 1.67 1.53 1s4mB1 ARG 495 HG3 0.04 0.06 -0.02 -0.04 1.67 1.71 1s4mB1 ARG 495 HD2 0.05 0.19 -0.04 -0.04 3.22 3.38 1s4mB1 ARG 495 HD3 0.04 -0.02 0.04 -0.04 3.22 3.23 1s4mB1 GLY 496 H 0.12 0.66 0.52 -0.55 8.43 9.18 1s4mB1 GLY 496 HA2 -0.02 -0.11 0.26 -0.51 4.01 3.64 1s4mB1 GLY 496 HA3 -0.07 0.20 0.78 -0.51 4.01 4.41 1s4mB1 VAL 497 H -0.49 0.69 0.35 -0.55 8.24 8.24 1s4mB1 VAL 497 HA -0.02 0.38 1.12 -0.75 4.13 4.86 1s4mB1 VAL 497 HB -0.23 -0.11 0.19 -0.04 2.12 1.93 1s4mB1 VAL 497 HG13 -0.04 0.00 -0.14 -0.04 0.97 0.75 1s4mB1 VAL 497 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.74 1s4mB1 TYR 498 H 0.16 0.83 0.40 -0.55 8.29 9.13 1s4mB1 TYR 498 HA -0.05 0.21 1.22 -0.75 4.56 5.18 1s4mB1 TYR 498 HB2 0.08 -0.05 -0.00 -0.04 3.06 3.04 1s4mB1 TYR 498 HB3 0.08 0.04 -0.07 -0.04 2.98 2.98 1s4mB1 TYR 498 HD2 0.12 0.03 -0.27 -0.04 7.15 6.98 1s4mB1 TYR 498 HE2 0.23 0.09 -0.13 -0.04 6.85 7.00 1s4mB1 LEU 499 H 0.10 0.62 0.38 -0.55 8.37 8.93 1s4mB1 LEU 499 HA 0.09 0.19 0.89 -0.75 4.35 4.77 1s4mB1 LEU 499 HB2 0.04 0.03 0.13 -0.04 1.64 1.80 1s4mB1 LEU 499 HB3 0.07 -0.13 0.23 -0.04 1.64 1.78 1s4mB1 LEU 499 HG 0.15 -0.02 -0.25 -0.04 1.64 1.48 1s4mB1 LEU 499 HD13 0.09 0.04 0.17 -0.04 0.93 1.20 1s4mB1 LEU 499 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 1s4mB1 VAL 500 H 0.12 0.63 0.37 -0.55 8.24 8.81 1s4mB1 VAL 500 HA 0.03 0.20 1.12 -0.75 4.13 4.72 1s4mB1 VAL 500 HB -0.00 0.08 -0.11 -0.04 2.12 2.05 1s4mB1 VAL 500 HG13 0.09 -0.02 -0.33 -0.04 0.97 0.66 1s4mB1 VAL 500 HG23 0.05 -0.01 -0.35 -0.04 0.95 0.60 1s4mB1 ARG 501 H -0.09 0.52 0.30 -0.55 8.46 8.64 1s4mB1 ARG 501 HA -0.37 0.15 0.91 -0.75 4.34 4.27 1s4mB1 ARG 501 HB2 -0.31 -0.01 0.02 -0.04 1.90 1.56 1s4mB1 ARG 501 HB3 -0.19 -0.08 0.16 -0.04 1.80 1.65 1s4mB1 ARG 501 HG2 -0.27 -0.01 -0.09 -0.04 1.67 1.27 1s4mB1 ARG 501 HG3 -0.36 0.09 -0.14 -0.04 1.67 1.22 1s4mB1 ARG 501 HD2 -1.78 -0.01 -0.09 -0.04 3.22 1.30 1s4mB1 ARG 501 HD3 -0.70 -0.01 -0.07 -0.04 3.22 2.40 1s4mB1 VAL 502 H -0.19 1.12 0.36 -0.55 8.24 8.98 1s4mB1 VAL 502 HA -0.08 0.14 0.87 -0.75 4.13 4.31 1s4mB1 VAL 502 HB -0.15 -0.02 -0.02 -0.04 2.12 1.89 1s4mB1 VAL 502 HG13 -0.14 -0.00 -0.31 -0.04 0.97 0.47 1s4mB1 VAL 502 HG23 -0.07 -0.01 -0.36 -0.04 0.95 0.46 1s4mB1 HIS 503 H 0.02 0.73 0.33 -0.55 8.41 8.95 1s4mB1 HIS 503 HA -0.10 0.13 0.73 -0.75 4.63 4.64 1s4mB1 HIS 503 HB2 -0.08 -0.04 0.09 -0.04 3.26 3.19 1s4mB1 HIS 503 HB3 -0.08 -0.07 0.32 -0.04 3.20 3.33 1s4mB1 HIS 503 HD2 -0.05 -0.05 -0.05 -0.04 6.97 6.79 1s4mB1 HIS 503 HE1 -0.03 0.06 -0.08 -0.04 7.75 7.66 1s4mB1 LEU 504 H 0.01 0.81 0.22 -0.55 8.37 8.86 1s4mB1 LEU 504 HA -0.03 0.13 0.63 -0.75 4.35 4.32 1s4mB1 LEU 504 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 1s4mB1 LEU 504 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.57 1s4mB1 LEU 504 HG -0.19 0.09 -0.21 -0.04 1.64 1.29 1s4mB1 LEU 504 HD13 -0.30 -0.02 -0.12 -0.04 0.93 0.45 1s4mB1 LEU 504 HD23 -0.34 -0.00 -0.17 -0.04 0.89 0.34 1s4mB1 PRO 505 HA 0.01 0.13 0.40 -0.51 4.44 4.47 1s4mB1 PRO 505 HB2 0.04 -0.14 0.16 -0.04 2.28 2.30 1s4mB1 PRO 505 HB3 0.01 0.03 0.08 -0.04 2.02 2.11 1s4mB1 PRO 505 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 1s4mB1 PRO 505 HG3 -0.01 0.24 0.12 -0.04 2.03 2.34 1s4mB1 PRO 505 HD2 0.02 0.02 0.16 -0.04 3.68 3.84 1s4mB1 PRO 505 HD3 -0.03 0.19 0.20 -0.04 3.65 3.97 1s4mB1 ASP 506 H 0.05 0.07 -0.00 -0.55 8.40 7.97 1s4mB1 ASP 506 HA 0.03 0.06 0.39 -0.75 4.63 4.36 1s4mB1 ASP 506 HB2 0.03 0.03 -0.03 -0.04 2.71 2.71 1s4mB1 ASP 506 HB3 0.04 0.03 0.10 -0.04 2.70 2.82 1s4mB1 GLY 507 H 0.04 -0.27 -0.24 -0.55 8.43 7.41 1s4mB1 GLY 507 HA2 0.04 0.16 0.22 -0.51 4.01 3.92 1s4mB1 GLY 507 HA3 0.00 0.10 0.53 -0.51 4.01 4.13 1s4mB1 LYS 508 H 0.02 -0.24 0.05 -0.55 8.42 7.69 1s4mB1 LYS 508 HA -0.03 0.11 0.50 -0.75 4.32 4.14 1s4mB1 LYS 508 HB2 0.05 -0.12 0.08 -0.04 1.87 1.83 1s4mB1 LYS 508 HB3 0.02 0.11 -0.09 -0.04 1.79 1.79 1s4mB1 LYS 508 HG2 0.03 0.07 0.04 -0.04 1.46 1.56 1s4mB1 LYS 508 HG3 0.04 -0.05 0.00 -0.04 1.46 1.41 1s4mB1 LYS 508 HD2 0.12 -0.06 0.01 -0.04 1.69 1.72 1s4mB1 LYS 508 HD3 0.15 0.05 -0.01 -0.04 1.68 1.83 1s4mB1 LYS 508 HE2 0.04 -0.02 0.00 -0.04 2.99 2.98 1s4mB1 LYS 508 HE3 0.06 -0.00 0.02 -0.04 2.99 3.02 1s4mB1 LYS 509 H -0.07 0.19 0.24 -0.55 8.42 8.23 1s4mB1 LYS 509 HA -0.16 0.36 1.03 -0.75 4.32 4.80 1s4mB1 LYS 509 HB2 -0.13 -0.04 0.15 -0.04 1.87 1.81 1s4mB1 LYS 509 HB3 -0.22 -0.01 -0.01 -0.04 1.79 1.51 1s4mB1 LYS 509 HG2 -0.26 0.09 -0.22 -0.04 1.46 1.03 1s4mB1 LYS 509 HG3 -0.18 -0.01 -0.01 -0.04 1.46 1.21 1s4mB1 LYS 509 HD2 -0.20 -0.05 -0.09 -0.04 1.69 1.31 1s4mB1 LYS 509 HD3 -0.25 0.03 -0.08 -0.04 1.68 1.34 1s4mB1 LYS 509 HE2 -0.55 0.06 -0.06 -0.04 2.99 2.40 1s4mB1 LYS 509 HE3 -0.19 -0.02 -0.05 -0.04 2.99 2.69 1s4mB1 LYS 510 H -0.17 0.66 0.36 -0.55 8.42 8.71 1s4mB1 LYS 510 HA -0.03 0.15 0.87 -0.75 4.32 4.55 1s4mB1 LYS 510 HB2 -0.14 -0.09 -0.03 -0.04 1.87 1.56 1s4mB1 LYS 510 HB3 -0.01 0.20 0.11 -0.04 1.79 2.04 1s4mB1 LYS 510 HG2 -0.03 -0.13 -0.57 -0.04 1.46 0.68 1s4mB1 LYS 510 HG3 -0.04 -0.06 -0.16 -0.04 1.46 1.17 1s4mB1 LYS 510 HD2 0.10 0.24 0.06 -0.04 1.69 2.05 1s4mB1 LYS 510 HD3 0.05 0.05 0.11 -0.04 1.68 1.86 1s4mB1 LYS 510 HE2 0.14 -0.14 -0.04 -0.04 2.99 2.91 1s4mB1 LYS 510 HE3 0.29 -0.00 0.05 -0.04 2.99 3.28 1s4mB1 PHE 511 H 0.20 0.17 0.22 -0.55 8.34 8.38 1s4mB1 PHE 511 HA -0.03 0.18 0.99 -0.75 4.62 5.01 1s4mB1 PHE 511 HB2 -0.00 -0.04 0.16 -0.04 3.15 3.23 1s4mB1 PHE 511 HB3 -0.00 0.05 0.14 -0.04 3.06 3.21 1s4mB1 PHE 511 HD2 -0.02 0.04 0.01 -0.04 7.28 7.27 1s4mB1 PHE 511 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.26 1s4mB1 PHE 511 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 1s4mB1 GLY 512 H 0.16 0.75 0.43 -0.55 8.43 9.23 1s4mB1 GLY 512 HA2 0.07 0.15 0.83 -0.51 4.01 4.55 1s4mB1 GLY 512 HA3 0.04 -0.03 0.19 -0.51 4.01 3.69 1s4mB1 VAL 513 H 0.15 0.57 0.24 -0.55 8.24 8.65 1s4mB1 VAL 513 HA 0.11 0.30 1.10 -0.75 4.13 4.88 1s4mB1 VAL 513 HB 0.18 -0.03 0.20 -0.04 2.12 2.43 1s4mB1 VAL 513 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 1s4mB1 VAL 513 HG23 0.11 -0.01 -0.16 -0.04 0.95 0.86 1s4mB1 MET 514 H 0.14 0.59 0.22 -0.55 8.47 8.88 1s4mB1 MET 514 HA 0.13 0.31 1.13 -0.75 4.52 5.33 1s4mB1 MET 514 HB2 0.11 -0.07 -0.16 -0.04 2.15 1.99 1s4mB1 MET 514 HB3 0.18 -0.03 -0.01 -0.04 2.03 2.14 1s4mB1 MET 514 HG2 0.19 0.08 -0.40 -0.04 2.63 2.46 1s4mB1 MET 514 HG3 0.16 -0.02 -0.27 -0.04 2.56 2.38 1s4mB1 MET 514 HE3 0.06 0.00 -0.20 -0.04 2.10 1.92 1s4mB1 ASN 515 H 0.11 0.66 0.41 -0.55 8.53 9.16 1s4mB1 ASN 515 HA 0.10 0.31 1.21 -0.75 4.76 5.62 1s4mB1 ASN 515 HB2 0.07 -0.02 0.02 -0.04 2.88 2.90 1s4mB1 ASN 515 HB3 0.07 -0.05 0.11 -0.04 2.79 2.88 1s4mB1 ASN 515 HD21 0.05 -0.06 -0.21 -0.04 7.03 6.77 1s4mB1 ASN 515 HD22 0.05 -0.04 -0.25 -0.04 7.74 7.47 1s4mB1 VAL 516 H 0.11 0.91 0.42 -0.55 8.24 9.13 1s4mB1 VAL 516 HA -0.25 0.33 0.98 -0.75 4.13 4.43 1s4mB1 VAL 516 HB 0.18 -0.08 0.20 -0.04 2.12 2.39 1s4mB1 VAL 516 HG13 -0.31 0.01 -0.18 -0.04 0.97 0.45 1s4mB1 VAL 516 HG23 0.16 0.00 -0.19 -0.04 0.95 0.87 1s4mB1 GLY 517 H -0.08 0.48 0.27 -0.55 8.43 8.55 1s4mB1 GLY 517 HA2 0.04 0.10 0.53 -0.51 4.01 4.17 1s4mB1 GLY 517 HA3 0.05 -0.03 0.37 -0.51 4.01 3.89 1s4mB1 PHE 518 H 0.08 0.08 0.09 -0.55 8.34 8.04 1s4mB1 PHE 518 HA -0.01 0.02 0.25 -0.75 4.62 4.13 1s4mB1 PHE 518 HB2 -0.02 -0.13 -0.22 -0.04 3.15 2.73 1s4mB1 PHE 518 HB3 -0.03 0.26 0.59 -0.04 3.06 3.84 1s4mB1 PHE 518 HD2 -0.00 -0.07 0.15 -0.04 7.28 7.32 1s4mB1 PHE 518 HE2 0.00 -0.04 0.03 -0.04 7.38 7.33 1s4mB1 PHE 518 HZ 0.01 -0.05 0.04 -0.04 7.32 7.27 1s4mB1 ASN 527 HA -0.06 -0.04 0.29 -0.75 4.76 4.20 1s4mB1 ASN 527 HB2 -0.06 -0.03 0.09 -0.04 2.88 2.84 1s4mB1 ASN 527 HB3 -0.07 -0.02 0.08 -0.04 2.79 2.74 1s4mB1 ASN 527 HD21 -0.09 -0.03 -0.04 -0.04 7.03 6.83 1s4mB1 ASN 527 HD22 -0.05 0.01 -0.00 -0.04 7.74 7.66 1s4mB1 VAL 528 H -0.04 0.09 0.03 -0.55 8.24 7.77 1s4mB1 VAL 528 HA -0.08 0.18 0.43 -0.75 4.13 3.91 1s4mB1 VAL 528 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 1s4mB1 VAL 528 HG13 -0.32 0.02 -0.13 -0.04 0.97 0.50 1s4mB1 VAL 528 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 1s4mB1 LYS 529 H -0.09 0.49 0.34 -0.55 8.42 8.61 1s4mB1 LYS 529 HA -0.02 0.17 0.90 -0.75 4.32 4.62 1s4mB1 LYS 529 HB2 -0.08 0.05 0.01 -0.04 1.87 1.80 1s4mB1 LYS 529 HB3 0.06 -0.01 0.10 -0.04 1.79 1.90 1s4mB1 LYS 529 HG2 0.04 -0.03 -0.42 -0.04 1.46 1.01 1s4mB1 LYS 529 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.39 1s4mB1 LYS 529 HD2 0.15 -0.00 -0.06 -0.04 1.69 1.73 1s4mB1 LYS 529 HD3 0.07 -0.04 -0.10 -0.04 1.68 1.56 1s4mB1 LYS 529 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1s4mB1 LYS 529 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 1s4mB1 TYR 530 H 0.18 0.25 0.20 -0.55 8.29 8.37 1s4mB1 TYR 530 HA 0.05 0.35 1.04 -0.75 4.56 5.25 1s4mB1 TYR 530 HB2 0.00 0.01 0.17 -0.04 3.06 3.20 1s4mB1 TYR 530 HB3 0.01 -0.02 -0.05 -0.04 2.98 2.88 1s4mB1 TYR 530 HD2 0.00 0.02 -0.10 -0.04 7.15 7.03 1s4mB1 TYR 530 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 1s4mB1 GLU 531 H 0.09 0.64 0.27 -0.55 8.60 9.05 1s4mB1 GLU 531 HA 0.09 0.30 1.04 -0.75 4.29 4.97 1s4mB1 GLU 531 HB2 0.08 -0.04 0.08 -0.04 2.09 2.18 1s4mB1 GLU 531 HB3 0.09 0.01 -0.20 -0.04 1.99 1.85 1s4mB1 GLU 531 HG2 0.06 -0.03 -0.22 -0.04 2.34 2.11 1s4mB1 GLU 531 HG3 0.06 -0.03 -0.37 -0.04 2.34 1.96 1s4mB1 VAL 532 H 0.08 0.72 0.27 -0.55 8.24 8.75 1s4mB1 VAL 532 HA 0.11 0.32 1.23 -0.75 4.13 5.03 1s4mB1 VAL 532 HB 0.06 -0.00 -0.21 -0.04 2.12 1.92 1s4mB1 VAL 532 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1s4mB1 VAL 532 HG23 0.03 -0.01 -0.47 -0.04 0.95 0.45 1s4mB1 TYR 533 H 0.19 0.73 0.25 -0.55 8.29 8.91 1s4mB1 TYR 533 HA 0.08 0.21 0.84 -0.75 4.56 4.95 1s4mB1 TYR 533 HB2 0.07 0.03 0.05 -0.04 3.06 3.17 1s4mB1 TYR 533 HB3 0.06 -0.06 0.25 -0.04 2.98 3.19 1s4mB1 TYR 533 HD2 0.09 0.01 -0.16 -0.04 7.15 7.05 1s4mB1 TYR 533 HE2 0.14 -0.08 -0.09 -0.04 6.85 6.78 1s4mB1 ILE 534 H -0.21 0.22 0.05 -0.55 8.25 7.76 1s4mB1 ILE 534 HA -0.11 0.06 0.66 -0.75 4.18 4.04 1s4mB1 ILE 534 HB -0.11 0.01 -0.01 -0.04 1.89 1.74 1s4mB1 ILE 534 HG12 -0.16 -0.02 -0.22 -0.04 1.49 1.05 1s4mB1 ILE 534 HG13 -0.12 -0.02 -0.13 -0.04 1.21 0.90 1s4mB1 ILE 534 HG23 -0.24 0.05 -0.20 -0.04 0.93 0.49 1s4mB1 ILE 534 HD13 -0.45 0.00 -0.16 -0.04 0.88 0.24 1s4mB1 LEU 535 H -0.02 0.54 0.34 -0.55 8.37 8.68 1s4mB1 LEU 535 HA -0.03 0.04 0.62 -0.75 4.35 4.23 1s4mB1 LEU 535 HB2 0.10 0.15 0.10 -0.04 1.64 1.96 1s4mB1 LEU 535 HB3 0.09 -0.01 -0.07 -0.04 1.64 1.60 1s4mB1 LEU 535 HG 0.16 -0.02 0.02 -0.04 1.64 1.76 1s4mB1 LEU 535 HD13 0.16 0.00 -0.15 -0.04 0.93 0.90 1s4mB1 LEU 535 HD23 0.06 0.00 -0.04 -0.04 0.89 0.88 1s4mB1 ASP 536 H 0.05 0.11 0.16 -0.55 8.40 8.18 1s4mB1 ASP 536 HA 0.06 -0.01 0.33 -0.75 4.63 4.25 1s4mB1 ASP 536 HB2 0.08 0.16 0.03 -0.04 2.71 2.94 1s4mB1 ASP 536 HB3 0.06 -0.01 0.18 -0.04 2.70 2.89 1s4mB1 PHE 537 H 0.10 0.21 -0.11 -0.55 8.34 7.98 1s4mB1 PHE 537 HA -0.01 0.10 0.71 -0.75 4.62 4.67 1s4mB1 PHE 537 HB2 -0.03 0.16 -0.38 -0.04 3.15 2.86 1s4mB1 PHE 537 HB3 -0.07 -0.00 -0.30 -0.04 3.06 2.65 1s4mB1 PHE 537 HD2 -0.02 0.02 -0.19 -0.04 7.28 7.05 1s4mB1 PHE 537 HE2 0.00 0.01 -0.18 -0.04 7.38 7.17 1s4mB1 PHE 537 HZ 0.01 -0.04 -0.22 -0.04 7.32 7.03 1s4mB1 GLU 538 H -0.68 0.26 0.11 -0.55 8.60 7.74 1s4mB1 GLU 538 HA -0.22 0.18 0.90 -0.75 4.29 4.39 1s4mB1 GLU 538 HB2 -0.20 -0.01 0.08 -0.04 2.09 1.92 1s4mB1 GLU 538 HB3 -0.15 -0.01 -0.00 -0.04 1.99 1.79 1s4mB1 GLU 538 HG2 -0.06 -0.05 -0.28 -0.04 2.34 1.91 1s4mB1 GLU 538 HG3 -0.04 -0.01 -0.05 -0.04 2.34 2.20 1s4mB1 GLY 539 H -0.15 0.19 0.06 -0.55 8.43 7.98 1s4mB1 GLY 539 HA2 -0.11 -0.01 0.32 -0.51 4.01 3.69 1s4mB1 GLY 539 HA3 -0.25 0.20 0.60 -0.51 4.01 4.05 1s4mB1 ASP 540 H 0.03 0.19 0.15 -0.55 8.40 8.22 1s4mB1 ASP 540 HA 0.11 0.09 0.73 -0.75 4.63 4.80 1s4mB1 ASP 540 HB2 0.04 0.01 0.12 -0.04 2.71 2.83 1s4mB1 ASP 540 HB3 0.06 0.06 0.16 -0.04 2.70 2.94 1s4mB1 LEU 541 H 0.15 0.15 0.13 -0.55 8.37 8.26 1s4mB1 LEU 541 HA 0.11 0.25 0.79 -0.75 4.35 4.75 1s4mB1 LEU 541 HB2 0.10 -0.02 -0.01 -0.04 1.64 1.67 1s4mB1 LEU 541 HB3 0.04 0.02 0.06 -0.04 1.64 1.72 1s4mB1 LEU 541 HG 0.30 0.01 -0.51 -0.04 1.64 1.39 1s4mB1 LEU 541 HD13 -0.15 0.01 -0.15 -0.04 0.93 0.59 1s4mB1 LEU 541 HD23 0.13 0.03 -0.07 -0.04 0.89 0.93 1s4mB1 TYR 542 H 0.21 -0.01 -0.05 -0.55 8.29 7.89 1s4mB1 TYR 542 HA 0.05 0.06 0.37 -0.75 4.56 4.30 1s4mB1 TYR 542 HB2 0.01 -0.06 0.12 -0.04 3.06 3.10 1s4mB1 TYR 542 HB3 -0.00 0.02 0.08 -0.04 2.98 3.03 1s4mB1 TYR 542 HD2 -0.01 -0.05 -0.07 -0.04 7.15 6.99 1s4mB1 TYR 542 HE2 -0.43 -0.04 -0.02 -0.04 6.85 6.32 1s4mB1 GLY 543 H -0.48 0.42 0.34 -0.55 8.43 8.17 1s4mB1 GLY 543 HA2 -0.29 0.00 0.42 -0.51 4.01 3.63 1s4mB1 GLY 543 HA3 -0.17 0.09 0.57 -0.51 4.01 3.99 1s4mB1 GLN 544 H -0.06 0.54 -0.05 -0.55 8.47 8.36 1s4mB1 GLN 544 HA -0.04 0.19 1.04 -0.75 4.36 4.80 1s4mB1 GLN 544 HB2 0.01 0.06 0.07 -0.04 2.15 2.24 1s4mB1 GLN 544 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.06 1s4mB1 GLN 544 HG2 0.00 0.03 -0.19 -0.04 2.40 2.20 1s4mB1 GLN 544 HG3 0.03 0.08 -0.30 -0.04 2.39 2.16 1s4mB1 GLN 544 HE21 0.03 -0.05 0.01 -0.04 6.97 6.92 1s4mB1 GLN 544 HE22 0.01 0.02 -0.01 -0.04 7.69 7.68 1s4mB1 ARG 545 H -0.04 0.12 0.18 -0.55 8.46 8.17 1s4mB1 ARG 545 HA -0.06 0.32 0.84 -0.75 4.34 4.69 1s4mB1 ARG 545 HB2 -0.07 0.01 0.04 -0.04 1.90 1.83 1s4mB1 ARG 545 HB3 -0.08 0.01 -0.01 -0.04 1.80 1.69 1s4mB1 ARG 545 HG2 -0.05 -0.01 -0.09 -0.04 1.67 1.48 1s4mB1 ARG 545 HG3 -0.04 -0.02 0.09 -0.04 1.67 1.65 1s4mB1 ARG 545 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.10 1s4mB1 ARG 545 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.13 1s4mB1 LEU 546 H -0.07 0.53 0.37 -0.55 8.37 8.65 1s4mB1 LEU 546 HA -0.08 0.33 0.91 -0.75 4.35 4.75 1s4mB1 LEU 546 HB2 -0.06 -0.04 -0.05 -0.04 1.64 1.45 1s4mB1 LEU 546 HB3 -0.08 -0.02 -0.15 -0.04 1.64 1.36 1s4mB1 LEU 546 HG -0.05 0.02 -0.29 -0.04 1.64 1.28 1s4mB1 LEU 546 HD13 -0.07 -0.03 -0.19 -0.04 0.93 0.60 1s4mB1 LEU 546 HD23 -0.09 0.06 -0.09 -0.04 0.89 0.73 1s4mB1 LYS 547 H -0.09 0.56 0.21 -0.55 8.42 8.54 1s4mB1 LYS 547 HA -0.12 0.15 0.91 -0.75 4.32 4.50 1s4mB1 LYS 547 HB2 -0.20 0.02 0.15 -0.04 1.87 1.81 1s4mB1 LYS 547 HB3 -0.12 0.00 -0.06 -0.04 1.79 1.58 1s4mB1 LYS 547 HG2 -0.15 -0.03 -0.08 -0.04 1.46 1.16 1s4mB1 LYS 547 HG3 -0.23 -0.01 -0.28 -0.04 1.46 0.91 1s4mB1 LYS 547 HD2 -0.48 0.05 -0.09 -0.04 1.69 1.13 1s4mB1 LYS 547 HD3 -0.17 -0.00 -0.09 -0.04 1.68 1.39 1s4mB1 LYS 547 HE2 -0.16 0.03 -0.08 -0.04 2.99 2.74 1s4mB1 LYS 547 HE3 -0.12 -0.04 -0.09 -0.04 2.99 2.70 1s4mB1 LEU 548 H -0.12 0.81 0.26 -0.55 8.37 8.78 1s4mB1 LEU 548 HA -0.06 0.33 1.18 -0.75 4.35 5.04 1s4mB1 LEU 548 HB2 -0.08 -0.07 0.03 -0.04 1.64 1.48 1s4mB1 LEU 548 HB3 -0.04 0.01 -0.14 -0.04 1.64 1.42 1s4mB1 LEU 548 HG -0.07 0.07 -0.22 -0.04 1.64 1.38 1s4mB1 LEU 548 HD13 0.01 -0.02 -0.24 -0.04 0.93 0.63 1s4mB1 LEU 548 HD23 -0.06 -0.02 -0.34 -0.04 0.89 0.44 1s4mB1 GLU 549 H -0.07 0.53 0.31 -0.55 8.60 8.83 1s4mB1 GLU 549 HA -0.02 0.22 0.61 -0.75 4.29 4.34 1s4mB1 GLU 549 HB2 -0.11 -0.10 0.15 -0.04 2.09 1.98 1s4mB1 GLU 549 HB3 0.00 0.01 -0.05 -0.04 1.99 1.91 1s4mB1 GLU 549 HG2 0.05 0.06 -0.11 -0.04 2.34 2.30 1s4mB1 GLU 549 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.28 1s4mB1 VAL 550 H 0.07 0.75 0.22 -0.55 8.24 8.73 1s4mB1 VAL 550 HA 0.05 0.08 0.71 -0.75 4.13 4.21 1s4mB1 VAL 550 HB 0.23 -0.05 0.12 -0.04 2.12 2.37 1s4mB1 VAL 550 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.72 1s4mB1 VAL 550 HG23 0.03 0.05 -0.16 -0.04 0.95 0.82 1s4mB1 LEU 551 H 0.03 0.61 0.36 -0.55 8.37 8.82 1s4mB1 LEU 551 HA -0.21 0.14 0.61 -0.75 4.35 4.14 1s4mB1 LEU 551 HB2 -0.01 0.09 -0.03 -0.04 1.64 1.65 1s4mB1 LEU 551 HB3 -0.06 -0.01 -0.11 -0.04 1.64 1.41 1s4mB1 LEU 551 HG -0.63 0.01 -0.09 -0.04 1.64 0.89 1s4mB1 LEU 551 HD13 -0.43 0.01 -0.28 -0.04 0.93 0.20 1s4mB1 LEU 551 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.76 1s4mB1 LYS 552 H 0.16 0.32 0.24 -0.55 8.42 8.58 1s4mB1 LYS 552 HA 0.19 0.09 0.75 -0.75 4.32 4.59 1s4mB1 LYS 552 HB2 0.07 -0.07 -0.05 -0.04 1.87 1.77 1s4mB1 LYS 552 HB3 0.10 0.08 0.04 -0.04 1.79 1.97 1s4mB1 LYS 552 HG2 0.11 0.31 -0.36 -0.04 1.46 1.47 1s4mB1 LYS 552 HG3 0.06 -0.11 -0.35 -0.04 1.46 1.02 1s4mB1 LYS 552 HD2 0.04 -0.04 -0.07 -0.04 1.69 1.58 1s4mB1 LYS 552 HD3 0.06 0.02 -0.03 -0.04 1.68 1.70 1s4mB1 LYS 552 HE2 0.09 0.05 -0.03 -0.04 2.99 3.06 1s4mB1 LYS 552 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.92 1s4mB1 PHE 553 H 0.26 0.13 0.18 -0.55 8.34 8.36 1s4mB1 PHE 553 HA -0.39 0.09 0.66 -0.75 4.62 4.22 1s4mB1 PHE 553 HB2 0.02 0.19 0.21 -0.04 3.15 3.53 1s4mB1 PHE 553 HB3 -0.02 -0.04 0.18 -0.04 3.06 3.13 1s4mB1 PHE 553 HD2 -0.28 -0.01 -0.18 -0.04 7.28 6.78 1s4mB1 PHE 553 HE2 -0.10 0.05 -0.20 -0.04 7.38 7.09 1s4mB1 PHE 553 HZ -0.08 -0.07 -0.19 -0.04 7.32 6.94 1s4mB1 MET 554 H -0.72 0.71 0.47 -0.55 8.47 8.39 1s4mB1 MET 554 HA -0.12 0.13 0.82 -0.75 4.52 4.59 1s4mB1 MET 554 HB2 -0.26 0.10 0.11 -0.04 2.15 2.05 1s4mB1 MET 554 HB3 -0.14 -0.05 -0.02 -0.04 2.03 1.79 1s4mB1 MET 554 HG2 -0.06 0.01 -0.12 -0.04 2.63 2.42 1s4mB1 MET 554 HG3 -0.09 -0.02 -0.09 -0.04 2.56 2.32 1s4mB1 MET 554 HE3 -0.02 0.01 -0.36 -0.04 2.10 1.69 1s4mB1 ARG 555 H -0.74 0.32 0.35 -0.55 8.46 7.84 1s4mB1 ARG 555 HA -0.12 0.13 0.67 -0.75 4.34 4.25 1s4mB1 ARG 555 HB2 -0.05 -0.02 0.13 -0.04 1.90 1.91 1s4mB1 ARG 555 HB3 -0.11 0.04 -0.26 -0.04 1.80 1.44 1s4mB1 ARG 555 HG2 -0.15 -0.12 -0.01 -0.04 1.67 1.35 1s4mB1 ARG 555 HG3 -0.10 0.31 -0.27 -0.04 1.67 1.57 1s4mB1 ARG 555 HD2 0.02 0.02 -0.05 -0.04 3.22 3.16 1s4mB1 ARG 555 HD3 -0.02 -0.01 -0.07 -0.04 3.22 3.08 1s4mB1 ASP 556 H 0.06 0.10 0.15 -0.55 8.40 8.17 1s4mB1 ASP 556 HA 0.23 0.19 0.59 -0.75 4.63 4.88 1s4mB1 ASP 556 HB2 0.06 -0.05 0.09 -0.04 2.71 2.77 1s4mB1 ASP 556 HB3 0.06 0.10 0.11 -0.04 2.70 2.94 1s4mB1 GLU 557 H 0.05 0.19 0.09 -0.55 8.60 8.39 1s4mB1 GLU 557 HA -0.00 0.04 0.45 -0.75 4.29 4.02 1s4mB1 GLU 557 HB2 0.04 0.06 -0.01 -0.04 2.09 2.14 1s4mB1 GLU 557 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 1s4mB1 GLU 557 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 1s4mB1 GLU 557 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.22 1s4mB1 LYS 558 H -0.10 0.19 0.15 -0.55 8.42 8.10 1s4mB1 LYS 558 HA -0.21 0.21 0.84 -0.75 4.32 4.40 1s4mB1 LYS 558 HB2 -0.24 0.10 -0.17 -0.04 1.87 1.52 1s4mB1 LYS 558 HB3 -0.68 -0.04 -0.04 -0.04 1.79 0.99 1s4mB1 LYS 558 HG2 -1.02 -0.05 -0.62 -0.04 1.46 -0.27 1s4mB1 LYS 558 HG3 -0.35 -0.03 0.00 -0.04 1.46 1.04 1s4mB1 LYS 558 HD2 -0.17 0.03 -0.06 -0.04 1.69 1.44 1s4mB1 LYS 558 HD3 -0.34 -0.04 -0.12 -0.04 1.68 1.13 1s4mB1 LYS 558 HE2 -0.20 0.00 -0.07 -0.04 2.99 2.68 1s4mB1 LYS 558 HE3 -0.15 0.02 -0.02 -0.04 2.99 2.80 1s4mB1 LYS 559 H -0.24 0.20 0.07 -0.55 8.42 7.90 1s4mB1 LYS 559 HA -0.14 0.10 0.66 -0.75 4.32 4.19 1s4mB1 LYS 559 HB2 -0.11 -0.00 0.17 -0.04 1.87 1.88 1s4mB1 LYS 559 HB3 -0.08 0.02 -0.04 -0.04 1.79 1.66 1s4mB1 LYS 559 HG2 -0.08 -0.01 -0.05 -0.04 1.46 1.28 1s4mB1 LYS 559 HG3 -0.06 0.02 -0.00 -0.04 1.46 1.38 1s4mB1 LYS 559 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.61 1s4mB1 LYS 559 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.59 1s4mB1 LYS 559 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.86 1s4mB1 LYS 559 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.90 1s4mB1 PHE 560 H 0.03 0.24 0.18 -0.55 8.34 8.24 1s4mB1 PHE 560 HA -0.01 0.14 0.75 -0.75 4.62 4.75 1s4mB1 PHE 560 HB2 -0.01 0.03 0.14 -0.04 3.15 3.27 1s4mB1 PHE 560 HB3 -0.01 -0.09 0.06 -0.04 3.06 2.97 1s4mB1 PHE 560 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.20 1s4mB1 PHE 560 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 1s4mB1 PHE 560 HZ -0.02 0.04 -0.04 -0.04 7.32 7.25 1s4mB1 ASP 561 H 0.10 0.20 0.11 -0.55 8.40 8.26 1s4mB1 ASP 561 HA 0.04 0.18 0.59 -0.75 4.63 4.69 1s4mB1 ASP 561 HB2 0.02 0.03 0.19 -0.04 2.71 2.90 1s4mB1 ASP 561 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 1s4mB1 SER 562 H 0.12 0.17 -0.64 -0.55 8.46 7.57 1s4mB1 SER 562 HA 0.02 0.19 0.64 -0.75 4.49 4.58 1s4mB1 SER 562 HB2 0.03 0.24 -0.06 -0.04 3.95 4.12 1s4mB1 SER 562 HB3 0.04 -0.05 -0.01 -0.04 3.93 3.87 1s4mB1 ILE 563 H 0.00 0.26 0.15 -0.55 8.25 8.11 1s4mB1 ILE 563 HA -0.02 0.14 0.46 -0.75 4.18 4.01 1s4mB1 ILE 563 HB -0.00 0.06 0.12 -0.04 1.89 2.03 1s4mB1 ILE 563 HG12 -0.01 0.05 0.02 -0.04 1.49 1.52 1s4mB1 ILE 563 HG13 -0.02 -0.02 0.02 -0.04 1.21 1.15 1s4mB1 ILE 563 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 1s4mB1 ILE 563 HD13 -0.01 0.01 0.07 -0.04 0.88 0.92 1s4mB1 GLU 564 H -0.02 0.06 -0.17 -0.55 8.60 7.91 1s4mB1 GLU 564 HA -0.05 0.19 0.62 -0.75 4.29 4.29 1s4mB1 GLU 564 HB2 -0.02 0.05 0.05 -0.04 2.09 2.13 1s4mB1 GLU 564 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 1s4mB1 GLU 564 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.28 1s4mB1 GLU 564 HG3 -0.04 -0.01 -0.19 -0.04 2.34 2.05 1s4mB1 GLU 565 H -0.06 0.06 -0.25 -0.55 8.60 7.81 1s4mB1 GLU 565 HA -0.10 0.12 0.44 -0.75 4.29 3.99 1s4mB1 GLU 565 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1s4mB1 GLU 565 HB3 0.08 0.06 0.01 -0.04 1.99 2.11 1s4mB1 GLU 565 HG2 0.02 0.07 -0.00 -0.04 2.34 2.38 1s4mB1 GLU 565 HG3 0.02 -0.10 0.00 -0.04 2.34 2.22 1s4mB1 LEU 566 H -0.30 0.29 -0.27 -0.55 8.37 7.54 1s4mB1 LEU 566 HA -1.36 0.08 0.42 -0.75 4.35 2.73 1s4mB1 LEU 566 HB2 -0.22 0.01 0.12 -0.04 1.64 1.51 1s4mB1 LEU 566 HB3 -0.17 0.11 0.14 -0.04 1.64 1.68 1s4mB1 LEU 566 HG -0.13 0.03 -0.28 -0.04 1.64 1.23 1s4mB1 LEU 566 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.85 1s4mB1 LEU 566 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1s4mB1 LYS 567 H -0.17 0.34 -0.11 -0.55 8.42 7.93 1s4mB1 LYS 567 HA -0.11 0.08 0.42 -0.75 4.32 3.96 1s4mB1 LYS 567 HB2 -0.04 0.05 0.13 -0.04 1.87 1.96 1s4mB1 LYS 567 HB3 -0.07 0.06 0.23 -0.04 1.79 1.96 1s4mB1 LYS 567 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.37 1s4mB1 LYS 567 HG3 -0.07 0.05 -0.23 -0.04 1.46 1.18 1s4mB1 LYS 567 HD2 -0.07 -0.06 0.01 -0.04 1.69 1.53 1s4mB1 LYS 567 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.68 1s4mB1 LYS 567 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 1s4mB1 LYS 567 HE3 -0.06 -0.00 -0.16 -0.04 2.99 2.73 1s4mB1 ALA 568 H -0.16 0.41 -0.41 -0.55 8.40 7.69 1s4mB1 ALA 568 HA -0.09 0.02 0.39 -0.75 4.34 3.90 1s4mB1 ALA 568 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 1s4mB1 ALA 569 H -0.30 0.45 -0.19 -0.55 8.40 7.82 1s4mB1 ALA 569 HA -0.06 0.02 0.46 -0.75 4.34 4.00 1s4mB1 ALA 569 HB3 -0.18 0.02 0.12 -0.04 1.41 1.34 1s4mB1 ILE 570 H -0.16 0.66 -0.04 -0.55 8.25 8.15 1s4mB1 ILE 570 HA -0.08 0.00 0.37 -0.75 4.18 3.72 1s4mB1 ILE 570 HB -0.13 0.09 0.16 -0.04 1.89 1.97 1s4mB1 ILE 570 HG12 -0.05 -0.05 0.00 -0.04 1.49 1.36 1s4mB1 ILE 570 HG13 -0.11 0.12 0.03 -0.04 1.21 1.21 1s4mB1 ILE 570 HG23 -0.20 0.01 -0.11 -0.04 0.93 0.58 1s4mB1 ILE 570 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.75 1s4mB1 ASP 571 H -0.12 0.58 -0.20 -0.55 8.40 8.11 1s4mB1 ASP 571 HA -0.14 0.01 0.39 -0.75 4.63 4.14 1s4mB1 ASP 571 HB2 -0.10 0.08 0.13 -0.04 2.71 2.78 1s4mB1 ASP 571 HB3 -0.08 0.12 0.16 -0.04 2.70 2.86 1s4mB1 GLN 572 H -0.07 0.52 -0.18 -0.55 8.47 8.19 1s4mB1 GLN 572 HA -0.04 -0.01 0.46 -0.75 4.36 4.01 1s4mB1 GLN 572 HB2 -0.04 0.07 0.16 -0.04 2.15 2.31 1s4mB1 GLN 572 HB3 -0.03 0.17 0.19 -0.04 2.02 2.30 1s4mB1 GLN 572 HG2 -0.02 -0.03 -0.06 -0.04 2.40 2.25 1s4mB1 GLN 572 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 1s4mB1 GLN 572 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1s4mB1 GLN 572 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1s4mB1 ASP 573 H -0.05 0.50 -0.26 -0.55 8.40 8.04 1s4mB1 ASP 573 HA -0.03 0.01 0.41 -0.75 4.63 4.26 1s4mB1 ASP 573 HB2 -0.04 0.17 0.19 -0.04 2.71 2.99 1s4mB1 ASP 573 HB3 -0.02 -0.07 -0.02 -0.04 2.70 2.55 1s4mB1 VAL 574 H -0.06 0.65 0.01 -0.55 8.24 8.29 1s4mB1 VAL 574 HA 0.04 -0.00 0.37 -0.75 4.13 3.79 1s4mB1 VAL 574 HB -0.07 0.13 0.15 -0.04 2.12 2.29 1s4mB1 VAL 574 HG13 0.08 -0.02 -0.08 -0.04 0.97 0.91 1s4mB1 VAL 574 HG23 -0.10 0.05 0.04 -0.04 0.95 0.89 1s4mB1 LYS 575 H -0.03 0.45 -0.37 -0.55 8.42 7.92 1s4mB1 LYS 575 HA -0.02 -0.01 0.41 -0.75 4.32 3.95 1s4mB1 LYS 575 HB2 -0.03 0.02 0.11 -0.04 1.87 1.93 1s4mB1 LYS 575 HB3 -0.03 0.18 0.23 -0.04 1.79 2.12 1s4mB1 LYS 575 HG2 -0.02 -0.06 -0.16 -0.04 1.46 1.18 1s4mB1 LYS 575 HG3 -0.02 -0.04 0.00 -0.04 1.46 1.36 1s4mB1 LYS 575 HD2 -0.02 0.04 -0.06 -0.04 1.69 1.62 1s4mB1 LYS 575 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 1s4mB1 LYS 575 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1s4mB1 LYS 575 HE3 -0.03 0.03 0.11 -0.04 2.99 3.06 1s4mB1 SER 576 H -0.02 0.73 0.02 -0.55 8.46 8.65 1s4mB1 SER 576 HA -0.02 -0.02 0.45 -0.75 4.49 4.14 1s4mB1 SER 576 HB2 -0.02 0.01 0.15 -0.04 3.95 4.05 1s4mB1 SER 576 HB3 -0.03 0.10 0.22 -0.04 3.93 4.18 1s4mB1 ALA 577 H -0.01 0.73 -0.21 -0.55 8.40 8.37 1s4mB1 ALA 577 HA -0.03 -0.03 0.35 -0.75 4.34 3.87 1s4mB1 ALA 577 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1s4mB1 ARG 578 H -0.02 0.63 -0.10 -0.55 8.46 8.42 1s4mB1 ARG 578 HA -0.09 -0.03 0.41 -0.75 4.34 3.87 1s4mB1 ARG 578 HB2 -0.02 0.15 0.19 -0.04 1.90 2.18 1s4mB1 ARG 578 HB3 -0.03 -0.07 0.05 -0.04 1.80 1.72 1s4mB1 ARG 578 HG2 -0.01 -0.08 0.06 -0.04 1.67 1.59 1s4mB1 ARG 578 HG3 0.00 0.27 0.12 -0.04 1.67 2.03 1s4mB1 ARG 578 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1s4mB1 ARG 578 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 1s4mB1 ASN 579 H -0.04 0.46 -0.24 -0.55 8.53 8.17 1s4mB1 ASN 579 HA -0.04 0.03 0.58 -0.75 4.76 4.59 1s4mB1 ASN 579 HB2 -0.02 0.07 0.14 -0.04 2.88 3.02 1s4mB1 ASN 579 HB3 -0.02 0.07 0.10 -0.04 2.79 2.89 1s4mB1 ASN 579 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.96 1s4mB1 ASN 579 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1s4mB1 MET 580 H -0.05 0.61 0.01 -0.55 8.47 8.49 1s4mB1 MET 580 HA -0.04 0.01 0.45 -0.75 4.52 4.19 1s4mB1 MET 580 HB2 -0.06 0.08 0.16 -0.04 2.15 2.29 1s4mB1 MET 580 HB3 -0.03 -0.05 0.04 -0.04 2.03 1.95 1s4mB1 MET 580 HG2 -0.01 -0.05 0.03 -0.04 2.63 2.56 1s4mB1 MET 580 HG3 -0.03 0.32 0.12 -0.04 2.56 2.92 1s4mB1 MET 580 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1s4mB1 ILE 581 H -0.17 0.71 -0.11 -0.55 8.25 8.13 1s4mB1 ILE 581 HA -0.39 -0.01 0.37 -0.75 4.18 3.40 1s4mB1 ILE 581 HB -0.28 0.12 0.16 -0.04 1.89 1.86 1s4mB1 ILE 581 HG12 -1.73 -0.06 0.03 -0.04 1.49 -0.30 1s4mB1 ILE 581 HG13 -0.42 0.08 0.06 -0.04 1.21 0.90 1s4mB1 ILE 581 HG23 -0.54 -0.02 -0.13 -0.04 0.93 0.20 1s4mB1 ILE 581 HD13 -0.26 -0.03 -0.11 -0.04 0.88 0.44 1s4mB1 ASP 582 H -0.11 0.53 -0.18 -0.55 8.40 8.09 1s4mB1 ASP 582 HA -0.04 -0.02 0.41 -0.75 4.63 4.22 1s4mB1 ASP 582 HB2 -0.04 0.13 0.23 -0.04 2.71 2.99 1s4mB1 ASP 582 HB3 -0.03 0.11 0.17 -0.04 2.70 2.91 1s4mB1 ASP 583 H -0.04 0.63 -0.13 -0.55 8.40 8.30 1s4mB1 ASP 583 HA -0.00 -0.04 0.41 -0.75 4.63 4.24 1s4mB1 ASP 583 HB2 -0.03 0.16 0.24 -0.04 2.71 3.04 1s4mB1 ASP 583 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.61 1s4mB1 ILE 584 H -0.06 0.68 -0.08 -0.55 8.25 8.25 1s4mB1 ILE 584 HA -0.02 -0.00 0.35 -0.75 4.18 3.76 1s4mB1 ILE 584 HB -0.07 0.12 0.17 -0.04 1.89 2.07 1s4mB1 ILE 584 HG12 0.02 -0.04 0.01 -0.04 1.49 1.44 1s4mB1 ILE 584 HG13 -0.03 0.22 0.05 -0.04 1.21 1.41 1s4mB1 ILE 584 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.77 1s4mB1 ILE 584 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 1s4mB1 ILE 585 H -0.06 0.54 -0.15 -0.55 8.25 8.03 1s4mB1 ILE 585 HA -0.10 0.04 0.47 -0.75 4.18 3.83 1s4mB1 ILE 585 HB 0.01 0.11 0.17 -0.04 1.89 2.13 1s4mB1 ILE 585 HG12 0.04 -0.04 0.01 -0.04 1.49 1.46 1s4mB1 ILE 585 HG13 -0.03 0.07 0.05 -0.04 1.21 1.26 1s4mB1 ILE 585 HG23 0.09 -0.03 -0.09 -0.04 0.93 0.87 1s4mB1 ILE 585 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.78 1s4mB1 ASN 586 H -0.01 0.63 0.00 -0.55 8.53 8.61 1s4mB1 ASN 586 HA 0.25 0.01 0.52 -0.75 4.76 4.78 1s4mB1 ASN 586 HB2 0.06 0.11 0.14 -0.04 2.88 3.14 1s4mB1 ASN 586 HB3 0.15 -0.06 0.08 -0.04 2.79 2.92 1s4mB1 ASN 586 HD21 0.07 -0.07 0.00 -0.04 7.03 6.99 1s4mB1 ASN 586 HD22 0.05 0.03 -0.08 -0.04 7.74 7.70 1s4mB1 SER 587 H -0.08 0.49 -0.37 -0.55 8.46 7.95 1s4mB1 SER 587 HA -0.03 0.01 0.42 -0.75 4.49 4.14 1s4mB1 SER 587 HB2 -0.02 -0.09 0.12 -0.04 3.95 3.92 1s4mB1 SER 587 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 1s4mB1 LYS 588 H -0.48 0.34 -0.74 -0.55 8.42 6.98 1s4mB1 LYS 588 HA -0.18 0.10 0.67 -0.75 4.32 4.16 1s4mB1 LYS 588 HB2 -0.59 0.35 0.18 -0.04 1.87 1.78 1s4mB1 LYS 588 HB3 -0.49 -0.10 0.02 -0.04 1.79 1.19 1s4mB1 LYS 588 HG2 -0.13 -0.07 0.04 -0.04 1.46 1.26 1s4mB1 LYS 588 HG3 -0.11 -0.06 0.07 -0.04 1.46 1.32 1s4mB1 LYS 588 HD2 -0.09 0.02 -0.18 -0.04 1.69 1.40 1s4mB1 LYS 588 HD3 -0.11 0.30 0.01 -0.04 1.68 1.84 1s4mB1 LYS 588 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1s4mB1 LYS 588 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.87 1s4mB1 PHE 589 H -0.30 0.35 -0.27 -0.55 8.34 7.57 1s4mB1 PHE 589 HA 0.01 0.18 0.51 -0.75 4.62 4.57 1s4mB1 PHE 589 HB2 0.01 -0.05 0.05 -0.04 3.15 3.12 1s4mB1 PHE 589 HB3 0.01 0.06 -0.04 -0.04 3.06 3.05 1s4mB1 PHE 589 HD2 0.01 0.04 0.01 -0.04 7.28 7.30 1s4mB1 PHE 589 HE2 0.01 -0.06 0.01 -0.04 7.38 7.30 1s4mB1 PHE 589 HZ 0.01 -0.06 -0.11 -0.04 7.32 7.11