============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 27 1.000 10.476 21.031 34.673 -99.200 -91.000 PHE 29 1.000 15.032 16.651 35.625 -99.200 -91.000 PHE 32 1.000 6.491 17.925 32.951 -99.200 -91.000 TRP 36 1.040 20.691 17.172 26.218 -99.200 -91.000 TRP6 36 1.020 21.638 19.213 26.956 -99.200 -91.000 TRP 47 1.040 15.412 14.097 19.362 -99.200 -91.000 TRP6 47 1.020 15.964 11.912 18.650 -99.200 -91.000 TYR 56 0.840 14.123 2.531 34.913 -99.200 -91.000 TYR 59 0.840 13.414 6.479 22.788 -99.200 -91.000 TYR 60 0.840 21.643 8.123 23.003 -99.200 -91.000 PHE 68 1.000 27.032 13.730 20.669 -99.200 -91.000 TYR 80 0.840 24.600 15.693 34.477 -99.200 -91.000 TYR 94 0.840 25.277 20.078 20.582 -99.200 -91.000 TYR 95 0.840 18.616 26.255 21.298 -99.200 -91.000 TYR 100 0.840 2.689 18.645 24.107 -99.200 -91.000 TYR 105 0.840 10.924 11.661 24.617 -99.200 -91.000 TYR 109 0.840 7.844 26.077 29.542 -99.200 -91.000 TRP 110 1.040 12.328 25.005 22.726 -99.200 -91.000 TRP6 110 1.020 13.436 23.901 20.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8iB1 GLN 301 HA -0.02 -0.06 0.13 -0.75 4.36 3.66 1i8iB1 GLN 301 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 1i8iB1 GLN 301 HB3 -0.02 0.02 -0.04 -0.04 2.02 1.94 1i8iB1 GLN 301 HG2 -0.01 -0.06 -0.07 -0.04 2.40 2.23 1i8iB1 GLN 301 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1i8iB1 GLN 301 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1i8iB1 GLN 301 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 1i8iB1 VAL 302 H -0.21 0.10 0.09 -0.55 8.24 7.68 1i8iB1 VAL 302 HA -0.04 0.20 0.71 -0.75 4.13 4.24 1i8iB1 VAL 302 HB -1.03 -0.04 0.16 -0.04 2.12 1.16 1i8iB1 VAL 302 HG13 -0.48 -0.02 -0.16 -0.04 0.97 0.27 1i8iB1 VAL 302 HG23 -0.24 0.01 0.05 -0.04 0.95 0.74 1i8iB1 LYS 303 H -0.01 0.51 0.30 -0.55 8.42 8.66 1i8iB1 LYS 303 HA -0.03 0.19 0.82 -0.75 4.32 4.54 1i8iB1 LYS 303 HB2 -0.03 -0.08 0.05 -0.04 1.87 1.78 1i8iB1 LYS 303 HB3 -0.01 -0.04 -0.07 -0.04 1.79 1.63 1i8iB1 LYS 303 HG2 -0.03 0.19 -0.24 -0.04 1.46 1.35 1i8iB1 LYS 303 HG3 -0.02 -0.06 -0.07 -0.04 1.46 1.27 1i8iB1 LYS 303 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.55 1i8iB1 LYS 303 HD3 -0.02 0.14 -0.02 -0.04 1.68 1.74 1i8iB1 LYS 303 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 1i8iB1 LYS 303 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.86 1i8iB1 LEU 304 H 0.02 0.26 0.00 -0.55 8.37 8.11 1i8iB1 LEU 304 HA 0.01 0.25 0.72 -0.75 4.35 4.58 1i8iB1 LEU 304 HB2 0.05 -0.01 -0.05 -0.04 1.64 1.59 1i8iB1 LEU 304 HB3 -0.01 -0.04 -0.13 -0.04 1.64 1.43 1i8iB1 LEU 304 HG 0.04 0.01 -0.39 -0.04 1.64 1.25 1i8iB1 LEU 304 HD13 -0.02 -0.01 -0.43 -0.04 0.93 0.44 1i8iB1 LEU 304 HD23 0.15 0.06 -0.26 -0.04 0.89 0.80 1i8iB1 GLN 305 H -0.02 0.85 0.22 -0.55 8.47 8.98 1i8iB1 GLN 305 HA 0.04 0.03 0.87 -0.75 4.36 4.54 1i8iB1 GLN 305 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.12 1i8iB1 GLN 305 HB3 -0.02 0.03 0.18 -0.04 2.02 2.18 1i8iB1 GLN 305 HG2 0.00 -0.02 -0.00 -0.04 2.40 2.34 1i8iB1 GLN 305 HG3 0.01 0.01 -0.13 -0.04 2.39 2.24 1i8iB1 GLN 305 HE21 0.03 -0.05 0.08 -0.04 6.97 7.00 1i8iB1 GLN 305 HE22 0.03 0.05 0.03 -0.04 7.69 7.76 1i8iB1 GLN 306 H 0.07 0.11 0.25 -0.55 8.47 8.36 1i8iB1 GLN 306 HA 0.11 0.29 0.92 -0.75 4.36 4.93 1i8iB1 GLN 306 HB2 0.13 -0.03 0.06 -0.04 2.15 2.27 1i8iB1 GLN 306 HB3 0.20 0.05 0.02 -0.04 2.02 2.25 1i8iB1 GLN 306 HG2 0.13 0.12 0.01 -0.04 2.40 2.62 1i8iB1 GLN 306 HG3 0.10 -0.04 -0.04 -0.04 2.39 2.37 1i8iB1 GLN 306 HE21 0.37 0.56 0.15 -0.04 6.97 8.01 1i8iB1 GLN 306 HE22 0.39 0.07 -0.08 -0.04 7.69 8.03 1i8iB1 SER 307 H 0.15 0.61 0.39 -0.55 8.46 9.06 1i8iB1 SER 307 HA 0.06 0.05 0.61 -0.75 4.49 4.45 1i8iB1 SER 307 HB2 0.06 -0.02 -0.01 -0.04 3.95 3.94 1i8iB1 SER 307 HB3 0.04 -0.02 0.15 -0.04 3.93 4.05 1i8iB1 GLY 308 H 0.02 0.08 0.23 -0.55 8.43 8.21 1i8iB1 GLY 308 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 1i8iB1 GLY 308 HA3 -0.00 0.24 0.40 -0.51 4.01 4.13 1i8iB1 GLY 309 H -0.01 -0.06 0.11 -0.55 8.43 7.93 1i8iB1 GLY 309 HA2 -0.09 0.14 0.40 -0.51 4.01 3.95 1i8iB1 GLY 309 HA3 -0.03 0.12 0.36 -0.51 4.01 3.95 1i8iB1 GLY 310 H -0.03 0.52 0.35 -0.55 8.43 8.73 1i8iB1 GLY 310 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.77 1i8iB1 GLY 310 HA3 -0.03 0.26 0.90 -0.51 4.01 4.63 1i8iB1 LEU 311 H -0.02 0.22 0.20 -0.55 8.37 8.23 1i8iB1 LEU 311 HA -0.01 0.23 0.88 -0.75 4.35 4.70 1i8iB1 LEU 311 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.61 1i8iB1 LEU 311 HB3 -0.01 -0.03 0.17 -0.04 1.64 1.72 1i8iB1 LEU 311 HG -0.01 0.02 -0.30 -0.04 1.64 1.31 1i8iB1 LEU 311 HD13 -0.00 0.03 -0.10 -0.04 0.93 0.81 1i8iB1 LEU 311 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 1i8iB1 VAL 312 H -0.02 0.71 0.38 -0.55 8.24 8.76 1i8iB1 VAL 312 HA -0.02 0.13 0.74 -0.75 4.13 4.23 1i8iB1 VAL 312 HB -0.04 -0.01 0.08 -0.04 2.12 2.10 1i8iB1 VAL 312 HG13 -0.05 0.00 -0.31 -0.04 0.97 0.57 1i8iB1 VAL 312 HG23 -0.04 0.00 -0.23 -0.04 0.95 0.63 1i8iB1 LYS 313 H -0.02 0.11 0.14 -0.55 8.42 8.09 1i8iB1 LYS 313 HA -0.01 0.33 0.77 -0.75 4.32 4.66 1i8iB1 LYS 313 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.86 1i8iB1 LYS 313 HB3 -0.01 0.08 0.10 -0.04 1.79 1.92 1i8iB1 LYS 313 HG2 -0.01 0.24 0.01 -0.04 1.46 1.67 1i8iB1 LYS 313 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.28 1i8iB1 LYS 313 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 1i8iB1 LYS 313 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 1i8iB1 LYS 313 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1i8iB1 LYS 313 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1i8iB1 PRO 314 HA 0.00 0.28 0.50 -0.51 4.44 4.72 1i8iB1 PRO 314 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 1i8iB1 PRO 314 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 1i8iB1 PRO 314 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1i8iB1 PRO 314 HG3 0.01 0.01 -0.12 -0.04 2.03 1.88 1i8iB1 PRO 314 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 1i8iB1 PRO 314 HD3 -0.00 0.15 0.21 -0.04 3.65 3.96 1i8iB1 GLY 315 H -0.00 0.62 0.12 -0.55 8.43 8.62 1i8iB1 GLY 315 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.76 1i8iB1 GLY 315 HA3 -0.01 0.16 0.77 -0.51 4.01 4.42 1i8iB1 ALA 316 H -0.02 0.44 -0.24 -0.55 8.40 8.03 1i8iB1 ALA 316 HA -0.03 0.08 0.27 -0.75 4.34 3.90 1i8iB1 ALA 316 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.40 1i8iB1 SER 317 H -0.06 0.27 0.24 -0.55 8.46 8.36 1i8iB1 SER 317 HA -0.12 0.27 0.84 -0.75 4.49 4.73 1i8iB1 SER 317 HB2 -0.07 -0.07 0.09 -0.04 3.95 3.86 1i8iB1 SER 317 HB3 -0.10 0.08 0.11 -0.04 3.93 3.98 1i8iB1 LEU 318 H -0.20 0.59 0.32 -0.55 8.37 8.52 1i8iB1 LEU 318 HA -0.13 0.12 0.64 -0.75 4.35 4.23 1i8iB1 LEU 318 HB2 -0.25 -0.07 -0.05 -0.04 1.64 1.22 1i8iB1 LEU 318 HB3 -0.22 0.11 -0.10 -0.04 1.64 1.39 1i8iB1 LEU 318 HG -0.12 -0.03 -0.30 -0.04 1.64 1.15 1i8iB1 LEU 318 HD13 -0.16 -0.01 -0.19 -0.04 0.93 0.53 1i8iB1 LEU 318 HD23 -0.09 0.07 -0.02 -0.04 0.89 0.81 1i8iB1 LYS 319 H -0.12 0.29 0.14 -0.55 8.42 8.17 1i8iB1 LYS 319 HA -0.18 0.25 1.07 -0.75 4.32 4.70 1i8iB1 LYS 319 HB2 -0.11 -0.04 0.02 -0.04 1.87 1.70 1i8iB1 LYS 319 HB3 -0.07 -0.02 0.18 -0.04 1.79 1.84 1i8iB1 LYS 319 HG2 0.06 0.09 -0.21 -0.04 1.46 1.37 1i8iB1 LYS 319 HG3 -0.13 -0.04 -0.07 -0.04 1.46 1.19 1i8iB1 LYS 319 HD2 -0.13 -0.01 -0.04 -0.04 1.69 1.47 1i8iB1 LYS 319 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.51 1i8iB1 LYS 319 HE2 -0.77 0.00 -0.12 -0.04 2.99 2.06 1i8iB1 LYS 319 HE3 -0.41 -0.01 -0.08 -0.04 2.99 2.45 1i8iB1 LEU 320 H -0.29 0.61 0.26 -0.55 8.37 8.40 1i8iB1 LEU 320 HA -0.09 0.21 0.86 -0.75 4.35 4.58 1i8iB1 LEU 320 HB2 -0.65 0.06 0.18 -0.04 1.64 1.19 1i8iB1 LEU 320 HB3 -0.76 -0.04 -0.06 -0.04 1.64 0.74 1i8iB1 LEU 320 HG -0.14 -0.01 -0.05 -0.04 1.64 1.41 1i8iB1 LEU 320 HD13 -0.25 0.02 -0.21 -0.04 0.93 0.45 1i8iB1 LEU 320 HD23 -0.73 -0.01 -0.10 -0.04 0.89 0.01 1i8iB1 SER 321 H 0.13 0.76 0.39 -0.55 8.46 9.19 1i8iB1 SER 321 HA 0.18 0.28 1.12 -0.75 4.49 5.32 1i8iB1 SER 321 HB2 0.10 -0.06 0.02 -0.04 3.95 3.97 1i8iB1 SER 321 HB3 0.05 -0.01 0.01 -0.04 3.93 3.93 1i8iB1 CYS 322 H -0.04 0.42 0.26 -0.55 8.50 8.59 1i8iB1 CYS 322 HA 0.04 0.23 0.78 -0.75 4.58 4.88 1i8iB1 CYS 322 HB2 -0.10 -0.02 -0.17 -0.04 2.97 2.63 1i8iB1 CYS 322 HB3 -0.10 -0.05 0.12 -0.04 2.97 2.90 1i8iB1 VAL 323 H -0.05 0.71 0.34 -0.55 8.24 8.69 1i8iB1 VAL 323 HA -0.23 0.29 1.04 -0.75 4.13 4.47 1i8iB1 VAL 323 HB -0.07 -0.05 0.15 -0.04 2.12 2.11 1i8iB1 VAL 323 HG13 -0.13 0.05 0.02 -0.04 0.97 0.86 1i8iB1 VAL 323 HG23 -0.08 -0.02 -0.12 -0.04 0.95 0.69 1i8iB1 THR 324 H -0.34 0.53 0.41 -0.55 8.28 8.34 1i8iB1 THR 324 HA -0.07 0.32 1.08 -0.75 4.39 4.97 1i8iB1 THR 324 HB 0.00 0.02 0.07 -0.04 4.32 4.37 1i8iB1 THR 324 HG23 0.06 0.00 -0.20 -0.04 1.22 1.04 1i8iB1 SER 325 H -0.06 0.65 0.45 -0.55 8.46 8.95 1i8iB1 SER 325 HA -0.22 0.05 0.57 -0.75 4.49 4.13 1i8iB1 SER 325 HB2 -0.07 -0.04 0.16 -0.04 3.95 3.96 1i8iB1 SER 325 HB3 -0.10 0.11 0.01 -0.04 3.93 3.91 1i8iB1 GLY 326 H -0.09 0.12 0.18 -0.55 8.43 8.09 1i8iB1 GLY 326 HA2 0.00 0.01 0.27 -0.51 4.01 3.79 1i8iB1 GLY 326 HA3 0.02 0.23 0.25 -0.51 4.01 4.00 1i8iB1 PHE 327 H -0.12 0.22 0.03 -0.55 8.34 7.92 1i8iB1 PHE 327 HA 0.01 0.06 0.25 -0.75 4.62 4.18 1i8iB1 PHE 327 HB2 -0.11 -0.00 0.01 -0.04 3.15 3.00 1i8iB1 PHE 327 HB3 -0.16 0.25 0.12 -0.04 3.06 3.22 1i8iB1 PHE 327 HD2 -0.09 0.11 -0.50 -0.04 7.28 6.75 1i8iB1 PHE 327 HE2 0.00 0.07 -0.14 -0.04 7.38 7.27 1i8iB1 PHE 327 HZ 0.10 0.01 -0.15 -0.04 7.32 7.23 1i8iB1 THR 328 H 0.26 0.18 0.06 -0.55 8.28 8.22 1i8iB1 THR 328 HA 0.07 0.06 0.70 -0.75 4.39 4.47 1i8iB1 THR 328 HB 0.23 0.02 0.17 -0.04 4.32 4.70 1i8iB1 THR 328 HG23 0.10 -0.01 -0.03 -0.04 1.22 1.23 1i8iB1 PHE 329 H 0.05 0.23 0.18 -0.55 8.34 8.25 1i8iB1 PHE 329 HA 0.06 0.08 0.17 -0.75 4.62 4.18 1i8iB1 PHE 329 HB2 -0.33 0.07 0.12 -0.04 3.15 2.97 1i8iB1 PHE 329 HB3 -0.08 -0.00 0.20 -0.04 3.06 3.13 1i8iB1 PHE 329 HD2 -0.04 -0.00 -0.05 -0.04 7.28 7.15 1i8iB1 PHE 329 HE2 0.02 -0.04 -0.28 -0.04 7.38 7.04 1i8iB1 PHE 329 HZ -0.00 0.01 -0.44 -0.04 7.32 6.85 1i8iB1 ARG 330 H 0.14 0.07 -0.08 -0.55 8.46 8.04 1i8iB1 ARG 330 HA -0.11 0.19 0.30 -0.75 4.34 3.97 1i8iB1 ARG 330 HB2 0.02 0.02 0.06 -0.04 1.90 1.96 1i8iB1 ARG 330 HB3 0.07 -0.03 0.11 -0.04 1.80 1.90 1i8iB1 ARG 330 HG2 0.08 -0.02 0.01 -0.04 1.67 1.69 1i8iB1 ARG 330 HG3 0.07 -0.00 -0.11 -0.04 1.67 1.58 1i8iB1 ARG 330 HD2 0.03 0.01 -0.09 -0.04 3.22 3.13 1i8iB1 ARG 330 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 1i8iB1 LYS 331 H 0.18 0.44 -0.51 -0.55 8.42 7.97 1i8iB1 LYS 331 HA -0.10 0.02 0.40 -0.75 4.32 3.88 1i8iB1 LYS 331 HB2 0.05 0.15 0.05 -0.04 1.87 2.08 1i8iB1 LYS 331 HB3 -0.36 -0.07 0.13 -0.04 1.79 1.44 1i8iB1 LYS 331 HG2 0.07 -0.08 -0.04 -0.04 1.46 1.36 1i8iB1 LYS 331 HG3 0.07 -0.04 0.04 -0.04 1.46 1.49 1i8iB1 LYS 331 HD2 -0.06 0.03 -0.02 -0.04 1.69 1.60 1i8iB1 LYS 331 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1i8iB1 LYS 331 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1i8iB1 LYS 331 HE3 -0.14 0.01 0.05 -0.04 2.99 2.87 1i8iB1 PHE 332 H 0.16 0.58 -0.20 -0.55 8.34 8.33 1i8iB1 PHE 332 HA -0.04 0.07 1.00 -0.75 4.62 4.89 1i8iB1 PHE 332 HB2 0.17 0.04 0.03 -0.04 3.15 3.34 1i8iB1 PHE 332 HB3 -0.02 0.10 0.02 -0.04 3.06 3.11 1i8iB1 PHE 332 HD2 0.10 0.27 -0.06 -0.04 7.28 7.55 1i8iB1 PHE 332 HE2 0.03 0.02 -0.05 -0.04 7.38 7.34 1i8iB1 PHE 332 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 1i8iB1 GLY 333 H 0.03 0.08 0.13 -0.55 8.43 8.12 1i8iB1 GLY 333 HA2 0.11 0.21 0.69 -0.51 4.01 4.52 1i8iB1 GLY 333 HA3 0.17 -0.06 0.31 -0.51 4.01 3.92 1i8iB1 MET 334 H 0.18 0.47 0.31 -0.55 8.47 8.89 1i8iB1 MET 334 HA 0.05 0.18 0.99 -0.75 4.52 4.99 1i8iB1 MET 334 HB2 0.05 -0.04 0.01 -0.04 2.15 2.12 1i8iB1 MET 334 HB3 -0.03 0.04 0.04 -0.04 2.03 2.04 1i8iB1 MET 334 HG2 -0.06 0.11 -0.42 -0.04 2.63 2.22 1i8iB1 MET 334 HG3 0.10 -0.04 -0.17 -0.04 2.56 2.42 1i8iB1 MET 334 HE3 0.09 0.01 -0.15 -0.04 2.10 2.02 1i8iB1 SER 335 H -0.15 0.68 0.35 -0.55 8.46 8.80 1i8iB1 SER 335 HA 0.03 0.16 1.00 -0.75 4.49 4.93 1i8iB1 SER 335 HB2 0.03 -0.05 -0.17 -0.04 3.95 3.72 1i8iB1 SER 335 HB3 0.24 0.07 0.11 -0.04 3.93 4.31 1i8iB1 TRP 336 H 0.16 0.56 0.39 -0.55 7.97 8.53 1i8iB1 TRP 336 HA 0.08 0.40 0.96 -0.75 4.62 5.30 1i8iB1 TRP 336 HB2 0.01 -0.08 0.13 -0.04 3.23 3.25 1i8iB1 TRP 336 HB3 0.15 0.03 0.01 -0.04 3.23 3.38 1i8iB1 TRP 336 HD1 0.04 -0.03 -0.18 -0.04 7.22 7.01 1i8iB1 TRP 336 HE1 0.07 0.12 -0.37 -0.04 10.20 9.97 1i8iB1 TRP 336 HE3 0.20 0.03 -0.40 -0.04 7.59 7.38 1i8iB1 TRP 336 HZ2 0.02 0.10 -0.53 -0.04 7.44 6.99 1i8iB1 TRP 336 HZ3 0.11 -0.00 -0.27 -0.04 7.13 6.92 1i8iB1 TRP 336 HH2 0.03 0.11 -0.47 -0.04 7.19 6.82 1i8iB1 VAL 337 H 0.35 0.64 0.37 -0.55 8.24 9.06 1i8iB1 VAL 337 HA 0.17 0.10 0.89 -0.75 4.13 4.54 1i8iB1 VAL 337 HB 0.30 0.01 -0.05 -0.04 2.12 2.34 1i8iB1 VAL 337 HG13 0.42 -0.00 -0.22 -0.04 0.97 1.12 1i8iB1 VAL 337 HG23 0.10 -0.03 -0.30 -0.04 0.95 0.68 1i8iB1 ARG 338 H 0.11 0.69 0.35 -0.55 8.46 9.06 1i8iB1 ARG 338 HA -0.10 0.31 1.13 -0.75 4.34 4.93 1i8iB1 ARG 338 HB2 -0.80 0.03 -0.17 -0.04 1.90 0.92 1i8iB1 ARG 338 HB3 -0.52 -0.06 -0.26 -0.04 1.80 0.91 1i8iB1 ARG 338 HG2 -0.08 -0.04 -0.03 -0.04 1.67 1.48 1i8iB1 ARG 338 HG3 -0.15 -0.00 -0.35 -0.04 1.67 1.13 1i8iB1 ARG 338 HD2 -0.26 0.10 -0.20 -0.04 3.22 2.82 1i8iB1 ARG 338 HD3 -0.16 -0.06 -0.18 -0.04 3.22 2.78 1i8iB1 GLN 339 H -0.01 0.66 0.30 -0.55 8.47 8.88 1i8iB1 GLN 339 HA 0.08 0.32 1.01 -0.75 4.36 5.02 1i8iB1 GLN 339 HB2 0.29 -0.04 0.00 -0.04 2.15 2.36 1i8iB1 GLN 339 HB3 0.09 -0.06 0.17 -0.04 2.02 2.18 1i8iB1 GLN 339 HG2 0.06 0.05 -0.23 -0.04 2.40 2.24 1i8iB1 GLN 339 HG3 0.08 0.18 -0.28 -0.04 2.39 2.33 1i8iB1 GLN 339 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.85 1i8iB1 GLN 339 HE22 0.05 0.30 -0.16 -0.04 7.69 7.83 1i8iB1 THR 340 H 0.03 0.53 0.15 -0.55 8.28 8.44 1i8iB1 THR 340 HA 0.00 0.21 0.57 -0.75 4.39 4.43 1i8iB1 THR 340 HB 0.02 -0.11 0.10 -0.04 4.32 4.29 1i8iB1 THR 340 HG23 0.00 0.06 -0.08 -0.04 1.22 1.16 1i8iB1 SER 341 H 0.02 0.23 0.16 -0.55 8.46 8.32 1i8iB1 SER 341 HA 0.02 0.09 0.29 -0.75 4.49 4.13 1i8iB1 SER 341 HB2 0.02 -0.00 0.05 -0.04 3.95 3.98 1i8iB1 SER 341 HB3 0.02 0.02 0.12 -0.04 3.93 4.04 1i8iB1 ASP 342 H 0.02 0.03 -0.44 -0.55 8.40 7.46 1i8iB1 ASP 342 HA 0.01 0.23 0.76 -0.75 4.63 4.88 1i8iB1 ASP 342 HB2 0.01 0.04 0.19 -0.04 2.71 2.91 1i8iB1 ASP 342 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 1i8iB1 LYS 343 H 0.02 0.36 -0.49 -0.55 8.42 7.76 1i8iB1 LYS 343 HA 0.03 0.08 0.20 -0.75 4.32 3.87 1i8iB1 LYS 343 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1i8iB1 LYS 343 HB3 0.01 -0.01 -0.14 -0.04 1.79 1.61 1i8iB1 LYS 343 HG2 0.01 0.13 -0.15 -0.04 1.46 1.41 1i8iB1 LYS 343 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.30 1i8iB1 LYS 343 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1i8iB1 LYS 343 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 1i8iB1 LYS 343 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1i8iB1 LYS 343 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1i8iB1 CYS 344 H 0.03 0.05 -0.73 -0.55 8.50 7.29 1i8iB1 CYS 344 HA 0.03 0.06 0.53 -0.75 4.58 4.45 1i8iB1 CYS 344 HB2 0.03 -0.10 0.03 -0.04 2.97 2.89 1i8iB1 CYS 344 HB3 0.04 0.02 -0.15 -0.04 2.97 2.84 1i8iB1 LEU 345 H 0.06 0.15 0.22 -0.55 8.37 8.26 1i8iB1 LEU 345 HA 0.13 0.20 0.90 -0.75 4.35 4.82 1i8iB1 LEU 345 HB2 0.11 -0.03 0.13 -0.04 1.64 1.81 1i8iB1 LEU 345 HB3 0.21 -0.04 -0.08 -0.04 1.64 1.70 1i8iB1 LEU 345 HG 0.06 0.11 -0.10 -0.04 1.64 1.66 1i8iB1 LEU 345 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1i8iB1 LEU 345 HD23 0.19 0.00 -0.12 -0.04 0.89 0.92 1i8iB1 GLU 346 H 0.14 0.63 0.30 -0.55 8.60 9.12 1i8iB1 GLU 346 HA 0.16 0.08 0.89 -0.75 4.29 4.67 1i8iB1 GLU 346 HB2 0.07 -0.01 -0.21 -0.04 2.09 1.89 1i8iB1 GLU 346 HB3 0.04 0.07 0.09 -0.04 1.99 2.15 1i8iB1 GLU 346 HG2 0.09 0.16 -0.19 -0.04 2.34 2.36 1i8iB1 GLU 346 HG3 0.09 -0.03 0.01 -0.04 2.34 2.37 1i8iB1 TRP 347 H 0.36 0.14 0.13 -0.55 7.97 8.05 1i8iB1 TRP 347 HA 0.08 0.10 0.63 -0.75 4.62 4.68 1i8iB1 TRP 347 HB2 0.04 0.02 0.02 -0.04 3.23 3.27 1i8iB1 TRP 347 HB3 0.04 -0.02 0.08 -0.04 3.23 3.29 1i8iB1 TRP 347 HD1 -0.02 0.04 -0.10 -0.04 7.22 7.10 1i8iB1 TRP 347 HE1 -0.16 0.03 -0.37 -0.04 10.20 9.66 1i8iB1 TRP 347 HE3 0.03 -0.04 -0.17 -0.04 7.59 7.37 1i8iB1 TRP 347 HZ2 -0.08 -0.04 -0.27 -0.04 7.44 7.00 1i8iB1 TRP 347 HZ3 0.05 0.01 -0.29 -0.04 7.13 6.86 1i8iB1 TRP 347 HH2 0.08 -0.03 -0.37 -0.04 7.19 6.84 1i8iB1 VAL 348 H -0.50 0.59 0.37 -0.55 8.24 8.15 1i8iB1 VAL 348 HA -0.35 0.07 0.76 -0.75 4.13 3.86 1i8iB1 VAL 348 HB 0.03 0.07 -0.03 -0.04 2.12 2.16 1i8iB1 VAL 348 HG13 0.16 -0.01 -0.17 -0.04 0.97 0.91 1i8iB1 VAL 348 HG23 0.02 0.02 -0.24 -0.04 0.95 0.71 1i8iB1 ALA 349 H -0.74 0.33 0.34 -0.55 8.40 7.78 1i8iB1 ALA 349 HA -0.74 0.23 0.87 -0.75 4.34 3.95 1i8iB1 ALA 349 HB3 -0.09 0.01 -0.08 -0.04 1.41 1.21 1i8iB1 SER 350 H 0.00 0.54 0.38 -0.55 8.46 8.84 1i8iB1 SER 350 HA -0.02 0.28 1.05 -0.75 4.49 5.05 1i8iB1 SER 350 HB2 -0.07 -0.08 -0.00 -0.04 3.95 3.76 1i8iB1 SER 350 HB3 -1.41 0.05 -0.06 -0.04 3.93 2.47 1i8iB1 ILE 351 H 0.05 0.62 0.34 -0.55 8.25 8.71 1i8iB1 ILE 351 HA 0.09 0.29 0.93 -0.75 4.18 4.73 1i8iB1 ILE 351 HB 0.06 -0.03 -0.19 -0.04 1.89 1.68 1i8iB1 ILE 351 HG12 0.06 0.04 0.02 -0.04 1.49 1.57 1i8iB1 ILE 351 HG13 0.04 0.08 0.03 -0.04 1.21 1.31 1i8iB1 ILE 351 HG23 0.10 0.03 -0.06 -0.04 0.93 0.96 1i8iB1 ILE 351 HD13 0.08 0.02 -0.18 -0.04 0.88 0.75 1i8iB1 SER 352 H 0.18 0.51 0.25 -0.55 8.46 8.85 1i8iB1 SER 352 HA 0.23 0.12 0.57 -0.75 4.49 4.65 1i8iB1 SER 352 HB2 0.12 -0.04 0.12 -0.04 3.95 4.11 1i8iB1 SER 352 HB3 0.22 0.10 0.10 -0.04 3.93 4.31 1i8iB1 THR 353 H 0.03 0.14 0.07 -0.55 8.28 7.97 1i8iB1 THR 353 HA -0.05 0.27 0.22 -0.75 4.39 4.09 1i8iB1 THR 353 HB -0.03 0.35 0.09 -0.04 4.32 4.69 1i8iB1 THR 353 HG23 -0.08 -0.01 -0.33 -0.04 1.22 0.76 1i8iB1 GLY 354 H 0.12 -0.03 -0.12 -0.55 8.43 7.86 1i8iB1 GLY 354 HA2 0.05 0.18 0.75 -0.51 4.01 4.48 1i8iB1 GLY 354 HA3 0.21 -0.02 0.30 -0.51 4.01 3.99 1i8iB1 GLY 355 H 0.05 0.15 -0.33 -0.55 8.43 7.76 1i8iB1 GLY 355 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 1i8iB1 GLY 355 HA3 -0.07 0.16 0.54 -0.51 4.01 4.13 1i8iB1 TYR 356 H 0.12 -0.04 -0.24 -0.55 8.29 7.59 1i8iB1 TYR 356 HA 0.02 0.18 0.48 -0.75 4.56 4.48 1i8iB1 TYR 356 HB2 0.02 -0.08 -0.02 -0.04 3.06 2.94 1i8iB1 TYR 356 HB3 0.02 0.04 0.06 -0.04 2.98 3.05 1i8iB1 TYR 356 HD2 0.02 -0.07 -0.02 -0.04 7.15 7.04 1i8iB1 TYR 356 HE2 0.02 0.00 -0.00 -0.04 6.85 6.82 1i8iB1 ASN 357 H 0.11 0.02 -0.14 -0.55 8.53 7.97 1i8iB1 ASN 357 HA -0.04 0.28 0.95 -0.75 4.76 5.20 1i8iB1 ASN 357 HB2 0.18 -0.16 0.07 -0.04 2.88 2.93 1i8iB1 ASN 357 HB3 -0.04 0.08 -0.05 -0.04 2.79 2.74 1i8iB1 ASN 357 HD21 0.09 0.07 -0.13 -0.04 7.03 7.01 1i8iB1 ASN 357 HD22 0.15 -0.19 -0.15 -0.04 7.74 7.51 1i8iB1 THR 358 H -0.28 0.31 0.18 -0.55 8.28 7.95 1i8iB1 THR 358 HA -0.17 0.35 1.00 -0.75 4.39 4.82 1i8iB1 THR 358 HB -0.37 0.02 0.13 -0.04 4.32 4.06 1i8iB1 THR 358 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.07 1i8iB1 TYR 359 H -0.12 0.55 0.40 -0.55 8.29 8.57 1i8iB1 TYR 359 HA 0.07 0.17 0.81 -0.75 4.56 4.86 1i8iB1 TYR 359 HB2 0.32 -0.10 0.03 -0.04 3.06 3.27 1i8iB1 TYR 359 HB3 0.36 0.04 0.03 -0.04 2.98 3.37 1i8iB1 TYR 359 HD2 0.04 0.02 -0.11 -0.04 7.15 7.06 1i8iB1 TYR 359 HE2 0.16 -0.01 -0.16 -0.04 6.85 6.80 1i8iB1 TYR 360 H 0.34 0.29 0.21 -0.55 8.29 8.57 1i8iB1 TYR 360 HA -0.29 0.25 1.09 -0.75 4.56 4.86 1i8iB1 TYR 360 HB2 -0.00 -0.05 0.01 -0.04 3.06 2.98 1i8iB1 TYR 360 HB3 -0.11 0.04 0.00 -0.04 2.98 2.87 1i8iB1 TYR 360 HD2 -0.01 0.01 -0.11 -0.04 7.15 6.99 1i8iB1 TYR 360 HE2 0.02 -0.05 -0.17 -0.04 6.85 6.62 1i8iB1 SER 361 H -0.30 0.46 0.27 -0.55 8.46 8.35 1i8iB1 SER 361 HA 0.29 0.11 0.69 -0.75 4.49 4.83 1i8iB1 SER 361 HB2 0.08 -0.14 0.20 -0.04 3.95 4.05 1i8iB1 SER 361 HB3 0.05 0.24 0.17 -0.04 3.93 4.35 1i8iB1 ASP 362 H 0.10 0.17 0.19 -0.55 8.40 8.31 1i8iB1 ASP 362 HA 0.04 0.11 0.45 -0.75 4.63 4.48 1i8iB1 ASP 362 HB2 0.04 -0.02 0.10 -0.04 2.71 2.79 1i8iB1 ASP 362 HB3 0.02 0.06 0.09 -0.04 2.70 2.82 1i8iB1 ASN 363 H -0.01 0.01 -0.17 -0.55 8.53 7.82 1i8iB1 ASN 363 HA -0.06 0.08 0.34 -0.75 4.76 4.37 1i8iB1 ASN 363 HB2 -0.08 -0.05 -0.02 -0.04 2.88 2.68 1i8iB1 ASN 363 HB3 -0.13 0.06 -0.15 -0.04 2.79 2.53 1i8iB1 ASN 363 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 1i8iB1 ASN 363 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.68 1i8iB1 VAL 364 H -0.16 0.32 -0.47 -0.55 8.24 7.39 1i8iB1 VAL 364 HA -0.44 0.30 1.03 -0.75 4.13 4.27 1i8iB1 VAL 364 HB -1.56 -0.04 0.09 -0.04 2.12 0.57 1i8iB1 VAL 364 HG13 -0.66 -0.01 -0.24 -0.04 0.97 0.02 1i8iB1 VAL 364 HG23 -0.18 -0.02 -0.09 -0.04 0.95 0.62 1i8iB1 LYS 365 H -0.12 0.26 -0.07 -0.55 8.42 7.94 1i8iB1 LYS 365 HA -0.34 0.01 0.44 -0.75 4.32 3.67 1i8iB1 LYS 365 HB2 -0.02 0.11 0.18 -0.04 1.87 2.10 1i8iB1 LYS 365 HB3 -0.05 0.02 0.07 -0.04 1.79 1.79 1i8iB1 LYS 365 HG2 0.08 -0.04 0.03 -0.04 1.46 1.48 1i8iB1 LYS 365 HG3 0.09 -0.01 -0.00 -0.04 1.46 1.49 1i8iB1 LYS 365 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 1i8iB1 LYS 365 HD3 -0.06 0.04 -0.08 -0.04 1.68 1.54 1i8iB1 LYS 365 HE2 0.18 -0.01 0.01 -0.04 2.99 3.13 1i8iB1 LYS 365 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 1i8iB1 GLY 366 H -0.31 0.17 0.19 -0.55 8.43 7.93 1i8iB1 GLY 366 HA2 -0.11 -0.02 0.38 -0.51 4.01 3.75 1i8iB1 GLY 366 HA3 -0.08 0.15 0.57 -0.51 4.01 4.14 1i8iB1 ARG 367 H -0.10 0.33 -0.57 -0.55 8.46 7.57 1i8iB1 ARG 367 HA 0.01 0.15 0.90 -0.75 4.34 4.64 1i8iB1 ARG 367 HB2 0.06 0.00 0.02 -0.04 1.90 1.94 1i8iB1 ARG 367 HB3 0.18 0.16 0.01 -0.04 1.80 2.10 1i8iB1 ARG 367 HG2 0.01 -0.04 -0.12 -0.04 1.67 1.48 1i8iB1 ARG 367 HG3 -0.03 0.02 -0.21 -0.04 1.67 1.40 1i8iB1 ARG 367 HD2 0.05 0.13 -0.01 -0.04 3.22 3.34 1i8iB1 ARG 367 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.07 1i8iB1 PHE 368 H 0.01 0.45 0.20 -0.55 8.34 8.46 1i8iB1 PHE 368 HA -0.12 0.33 1.05 -0.75 4.62 5.13 1i8iB1 PHE 368 HB2 -0.11 -0.02 0.05 -0.04 3.15 3.03 1i8iB1 PHE 368 HB3 -0.04 -0.03 -0.06 -0.04 3.06 2.88 1i8iB1 PHE 368 HD2 -0.06 -0.09 -0.36 -0.04 7.28 6.73 1i8iB1 PHE 368 HE2 0.06 0.04 -0.11 -0.04 7.38 7.33 1i8iB1 PHE 368 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 1i8iB1 THR 369 H -0.01 0.63 0.30 -0.55 8.28 8.66 1i8iB1 THR 369 HA 0.15 0.14 0.87 -0.75 4.39 4.79 1i8iB1 THR 369 HB 0.00 -0.09 0.05 -0.04 4.32 4.24 1i8iB1 THR 369 HG23 0.08 0.01 -0.17 -0.04 1.22 1.10 1i8iB1 ILE 370 H 0.41 0.16 0.11 -0.55 8.25 8.38 1i8iB1 ILE 370 HA 0.19 0.31 0.88 -0.75 4.18 4.81 1i8iB1 ILE 370 HB 0.18 -0.06 -0.05 -0.04 1.89 1.92 1i8iB1 ILE 370 HG12 0.20 -0.01 -0.17 -0.04 1.49 1.47 1i8iB1 ILE 370 HG13 0.44 0.19 0.07 -0.04 1.21 1.87 1i8iB1 ILE 370 HG23 -0.10 0.00 -0.04 -0.04 0.93 0.75 1i8iB1 ILE 370 HD13 0.26 -0.04 -0.32 -0.04 0.88 0.73 1i8iB1 SER 371 H 0.27 0.49 0.30 -0.55 8.46 8.98 1i8iB1 SER 371 HA 0.14 0.16 0.49 -0.75 4.49 4.52 1i8iB1 SER 371 HB2 0.17 0.00 0.05 -0.04 3.95 4.13 1i8iB1 SER 371 HB3 0.11 0.10 -0.00 -0.04 3.93 4.10 1i8iB1 ARG 372 H 0.16 0.34 0.22 -0.55 8.46 8.62 1i8iB1 ARG 372 HA 0.22 0.23 0.82 -0.75 4.34 4.86 1i8iB1 ARG 372 HB2 0.37 0.03 -0.04 -0.04 1.90 2.22 1i8iB1 ARG 372 HB3 0.21 0.03 -0.11 -0.04 1.80 1.89 1i8iB1 ARG 372 HG2 0.08 -0.04 -0.16 -0.04 1.67 1.50 1i8iB1 ARG 372 HG3 0.09 -0.05 -0.09 -0.04 1.67 1.58 1i8iB1 ARG 372 HD2 -0.01 0.06 -0.24 -0.04 3.22 2.99 1i8iB1 ARG 372 HD3 -0.00 -0.07 -0.19 -0.04 3.22 2.91 1i8iB1 GLU 373 H 0.18 0.56 0.22 -0.55 8.60 9.01 1i8iB1 GLU 373 HA 0.13 0.23 0.90 -0.75 4.29 4.80 1i8iB1 GLU 373 HB2 0.17 0.10 0.04 -0.04 2.09 2.36 1i8iB1 GLU 373 HB3 0.14 -0.01 0.16 -0.04 1.99 2.24 1i8iB1 GLU 373 HG2 0.07 0.10 0.00 -0.04 2.34 2.47 1i8iB1 GLU 373 HG3 0.07 -0.26 -0.12 -0.04 2.34 1.99 1i8iB1 ASN 374 H 0.13 0.27 0.07 -0.55 8.53 8.45 1i8iB1 ASN 374 HA 0.48 0.09 0.24 -0.75 4.76 4.82 1i8iB1 ASN 374 HB2 0.10 0.01 0.17 -0.04 2.88 3.12 1i8iB1 ASN 374 HB3 0.12 -0.01 0.07 -0.04 2.79 2.94 1i8iB1 ASN 374 HD21 -0.00 0.68 0.24 -0.04 7.03 7.90 1i8iB1 ASN 374 HD22 0.05 -0.09 0.09 -0.04 7.74 7.74 1i8iB1 ALA 375 H 0.08 0.06 -0.16 -0.55 8.40 7.84 1i8iB1 ALA 375 HA 0.04 0.11 0.41 -0.75 4.34 4.14 1i8iB1 ALA 375 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 1i8iB1 LYS 376 H 0.01 0.20 -0.24 -0.55 8.42 7.84 1i8iB1 LYS 376 HA -0.05 0.20 0.79 -0.75 4.32 4.51 1i8iB1 LYS 376 HB2 -0.02 -0.00 0.05 -0.04 1.87 1.85 1i8iB1 LYS 376 HB3 -0.04 0.03 0.11 -0.04 1.79 1.86 1i8iB1 LYS 376 HG2 0.00 0.07 -0.10 -0.04 1.46 1.39 1i8iB1 LYS 376 HG3 0.03 -0.11 -0.08 -0.04 1.46 1.26 1i8iB1 LYS 376 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.65 1i8iB1 LYS 376 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 1i8iB1 LYS 376 HE2 0.05 0.00 -0.02 -0.04 2.99 2.97 1i8iB1 LYS 376 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1i8iB1 ASN 377 H -0.14 0.19 -0.19 -0.55 8.53 7.84 1i8iB1 ASN 377 HA -1.12 -0.00 0.32 -0.75 4.76 3.21 1i8iB1 ASN 377 HB2 -0.34 0.22 0.15 -0.04 2.88 2.88 1i8iB1 ASN 377 HB3 -0.63 -0.06 0.31 -0.04 2.79 2.37 1i8iB1 ASN 377 HD21 -0.11 -0.05 -0.01 -0.04 7.03 6.82 1i8iB1 ASN 377 HD22 -0.16 0.07 -0.09 -0.04 7.74 7.52 1i8iB1 THR 378 H -0.31 0.21 0.03 -0.55 8.28 7.65 1i8iB1 THR 378 HA -0.42 0.47 1.46 -0.75 4.39 5.15 1i8iB1 THR 378 HB -0.34 0.05 0.00 -0.04 4.32 3.99 1i8iB1 THR 378 HG23 -0.16 -0.02 -0.23 -0.04 1.22 0.77 1i8iB1 LEU 379 H -0.18 0.68 0.43 -0.55 8.37 8.75 1i8iB1 LEU 379 HA 0.14 0.20 0.96 -0.75 4.35 4.90 1i8iB1 LEU 379 HB2 0.21 -0.00 -0.04 -0.04 1.64 1.77 1i8iB1 LEU 379 HB3 -0.00 -0.05 0.08 -0.04 1.64 1.63 1i8iB1 LEU 379 HG 0.57 0.06 -0.23 -0.04 1.64 2.00 1i8iB1 LEU 379 HD13 0.21 0.06 -0.03 -0.04 0.93 1.13 1i8iB1 LEU 379 HD23 -0.58 -0.03 -0.15 -0.04 0.89 0.09 1i8iB1 TYR 380 H 0.31 0.62 0.33 -0.55 8.29 9.00 1i8iB1 TYR 380 HA 0.25 0.36 1.07 -0.75 4.56 5.49 1i8iB1 TYR 380 HB2 0.08 -0.09 -0.11 -0.04 3.06 2.90 1i8iB1 TYR 380 HB3 0.01 0.03 -0.08 -0.04 2.98 2.89 1i8iB1 TYR 380 HD2 0.06 0.06 -0.22 -0.04 7.15 7.01 1i8iB1 TYR 380 HE2 0.03 -0.02 -0.17 -0.04 6.85 6.65 1i8iB1 LEU 381 H -0.09 0.60 0.21 -0.55 8.37 8.55 1i8iB1 LEU 381 HA -0.18 0.26 0.80 -0.75 4.35 4.48 1i8iB1 LEU 381 HB2 -1.89 -0.01 -0.13 -0.04 1.64 -0.43 1i8iB1 LEU 381 HB3 -1.05 -0.07 0.12 -0.04 1.64 0.60 1i8iB1 LEU 381 HG -0.54 0.08 -0.26 -0.04 1.64 0.88 1i8iB1 LEU 381 HD13 -0.12 0.01 -0.15 -0.04 0.93 0.64 1i8iB1 LEU 381 HD23 -0.59 -0.02 -0.13 -0.04 0.89 0.12 1i8iB1 GLN 382 H -0.10 0.68 0.24 -0.55 8.47 8.74 1i8iB1 GLN 382 HA -0.20 0.15 0.92 -0.75 4.36 4.48 1i8iB1 GLN 382 HB2 -0.09 -0.04 0.17 -0.04 2.15 2.16 1i8iB1 GLN 382 HB3 -0.12 0.04 0.03 -0.04 2.02 1.93 1i8iB1 GLN 382 HG2 -0.11 0.00 -0.05 -0.04 2.40 2.21 1i8iB1 GLN 382 HG3 -0.10 -0.04 -0.10 -0.04 2.39 2.11 1i8iB1 GLN 382 HE21 0.01 -0.01 -0.18 -0.04 6.97 6.74 1i8iB1 GLN 382 HE22 -0.07 0.00 -0.10 -0.04 7.69 7.48 1i8iB1 MET 383 H -0.35 0.77 0.38 -0.55 8.47 8.72 1i8iB1 MET 383 HA -0.73 0.15 0.94 -0.75 4.52 4.13 1i8iB1 MET 383 HB2 -0.51 -0.11 0.08 -0.04 2.15 1.58 1i8iB1 MET 383 HB3 -1.08 0.03 -0.02 -0.04 2.03 0.92 1i8iB1 MET 383 HG2 -1.40 -0.02 -0.24 -0.04 2.63 0.92 1i8iB1 MET 383 HG3 -0.69 0.10 -0.22 -0.04 2.56 1.71 1i8iB1 MET 383 HE3 -0.49 0.01 -0.15 -0.04 2.10 1.43 1i8iB1 SER 384 H -0.06 0.56 0.19 -0.55 8.46 8.61 1i8iB1 SER 384 HA -0.08 0.11 0.87 -0.75 4.49 4.64 1i8iB1 SER 384 HB2 -0.04 -0.06 0.15 -0.04 3.95 3.96 1i8iB1 SER 384 HB3 -0.07 -0.04 -0.05 -0.04 3.93 3.73 1i8iB1 SER 385 H -0.02 0.27 0.09 -0.55 8.46 8.24 1i8iB1 SER 385 HA -0.00 0.04 0.30 -0.75 4.49 4.07 1i8iB1 SER 385 HB2 0.03 0.11 -0.23 -0.04 3.95 3.82 1i8iB1 SER 385 HB3 0.01 -0.05 0.10 -0.04 3.93 3.96 1i8iB1 LEU 386 H -0.01 0.48 -0.30 -0.55 8.37 7.99 1i8iB1 LEU 386 HA 0.09 0.03 0.26 -0.75 4.35 3.97 1i8iB1 LEU 386 HB2 -0.02 -0.04 -0.10 -0.04 1.64 1.44 1i8iB1 LEU 386 HB3 0.00 -0.01 -0.20 -0.04 1.64 1.39 1i8iB1 LEU 386 HG -0.08 0.12 -0.45 -0.04 1.64 1.19 1i8iB1 LEU 386 HD13 -0.14 -0.02 -0.37 -0.04 0.93 0.36 1i8iB1 LEU 386 HD23 -0.04 -0.00 -0.18 -0.04 0.89 0.62 1i8iB1 LYS 387 H 0.07 0.17 0.18 -0.55 8.42 8.29 1i8iB1 LYS 387 HA 0.02 0.15 0.80 -0.75 4.32 4.53 1i8iB1 LYS 387 HB2 0.04 -0.01 0.06 -0.04 1.87 1.91 1i8iB1 LYS 387 HB3 0.02 -0.12 0.06 -0.04 1.79 1.71 1i8iB1 LYS 387 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1i8iB1 LYS 387 HG3 0.03 0.29 0.02 -0.04 1.46 1.75 1i8iB1 LYS 387 HD2 -0.00 0.08 0.02 -0.04 1.69 1.74 1i8iB1 LYS 387 HD3 0.00 -0.09 0.01 -0.04 1.68 1.55 1i8iB1 LYS 387 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1i8iB1 LYS 387 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.90 1i8iB1 SER 388 H 0.02 0.20 0.13 -0.55 8.46 8.26 1i8iB1 SER 388 HA 0.03 0.15 0.28 -0.75 4.49 4.19 1i8iB1 SER 388 HB2 0.02 0.06 0.12 -0.04 3.95 4.11 1i8iB1 SER 388 HB3 0.01 0.02 0.13 -0.04 3.93 4.06 1i8iB1 GLU 389 H 0.03 0.03 -0.34 -0.55 8.60 7.77 1i8iB1 GLU 389 HA 0.03 0.08 0.40 -0.75 4.29 4.04 1i8iB1 GLU 389 HB2 0.02 -0.00 -0.05 -0.04 2.09 2.01 1i8iB1 GLU 389 HB3 0.01 0.04 0.03 -0.04 1.99 2.04 1i8iB1 GLU 389 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1i8iB1 GLU 389 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1i8iB1 ASP 390 H 0.07 0.48 -0.44 -0.55 8.40 7.97 1i8iB1 ASP 390 HA 0.15 0.12 0.62 -0.75 4.63 4.78 1i8iB1 ASP 390 HB2 0.14 0.09 -0.05 -0.04 2.71 2.85 1i8iB1 ASP 390 HB3 0.33 -0.02 -0.00 -0.04 2.70 2.97 1i8iB1 THR 391 H 0.08 0.43 -0.18 -0.55 8.28 8.06 1i8iB1 THR 391 HA 0.11 0.18 0.62 -0.75 4.39 4.55 1i8iB1 THR 391 HB 0.05 0.00 0.21 -0.04 4.32 4.54 1i8iB1 THR 391 HG23 0.04 -0.02 0.06 -0.04 1.22 1.26 1i8iB1 ALA 392 H 0.19 0.47 0.41 -0.55 8.40 8.93 1i8iB1 ALA 392 HA 0.02 0.04 0.43 -0.75 4.34 4.07 1i8iB1 ALA 392 HB3 -0.15 0.03 -0.32 -0.04 1.41 0.93 1i8iB1 LEU 393 H -0.05 0.59 0.26 -0.55 8.37 8.63 1i8iB1 LEU 393 HA 0.02 0.14 0.77 -0.75 4.35 4.53 1i8iB1 LEU 393 HB2 -0.06 0.02 0.07 -0.04 1.64 1.63 1i8iB1 LEU 393 HB3 -0.17 -0.05 0.21 -0.04 1.64 1.59 1i8iB1 LEU 393 HG -0.57 -0.05 -0.19 -0.04 1.64 0.79 1i8iB1 LEU 393 HD13 -0.05 0.02 -0.30 -0.04 0.93 0.56 1i8iB1 LEU 393 HD23 -0.07 0.03 -0.04 -0.04 0.89 0.77 1i8iB1 TYR 394 H 0.28 0.79 0.29 -0.55 8.29 9.10 1i8iB1 TYR 394 HA 0.14 0.25 1.04 -0.75 4.56 5.23 1i8iB1 TYR 394 HB2 0.06 0.04 0.13 -0.04 3.06 3.25 1i8iB1 TYR 394 HB3 0.25 -0.02 -0.10 -0.04 2.98 3.05 1i8iB1 TYR 394 HD2 0.03 0.04 -0.10 -0.04 7.15 7.08 1i8iB1 TYR 394 HE2 0.14 0.06 -0.05 -0.04 6.85 6.96 1i8iB1 TYR 395 H 0.45 0.77 0.39 -0.55 8.29 9.34 1i8iB1 TYR 395 HA 0.28 0.03 0.88 -0.75 4.56 5.00 1i8iB1 TYR 395 HB2 0.36 -0.05 0.03 -0.04 3.06 3.36 1i8iB1 TYR 395 HB3 0.36 0.10 -0.11 -0.04 2.98 3.28 1i8iB1 TYR 395 HD2 0.28 -0.03 -0.21 -0.04 7.15 7.15 1i8iB1 TYR 395 HE2 0.09 0.08 -0.21 -0.04 6.85 6.77 1i8iB1 CYS 396 H 0.16 0.07 0.20 -0.55 8.50 8.39 1i8iB1 CYS 396 HA -1.13 0.20 0.69 -0.75 4.58 3.58 1i8iB1 CYS 396 HB2 -0.76 0.05 0.01 -0.04 2.97 2.23 1i8iB1 CYS 396 HB3 -0.13 -0.12 0.13 -0.04 2.97 2.81 1i8iB1 THR 397 H -0.45 0.58 0.38 -0.55 8.28 8.24 1i8iB1 THR 397 HA -0.38 0.32 0.93 -0.75 4.39 4.50 1i8iB1 THR 397 HB -0.34 0.04 -0.36 -0.04 4.32 3.62 1i8iB1 THR 397 HG23 -0.31 -0.05 -0.29 -0.04 1.22 0.53 1i8iB1 ARG 398 H -0.27 0.57 0.28 -0.55 8.46 8.49 1i8iB1 ARG 398 HA -0.04 0.20 1.06 -0.75 4.34 4.80 1i8iB1 ARG 398 HB2 -0.10 0.00 -0.06 -0.04 1.90 1.70 1i8iB1 ARG 398 HB3 -0.12 -0.19 0.11 -0.04 1.80 1.56 1i8iB1 ARG 398 HG2 -0.04 0.13 0.11 -0.04 1.67 1.83 1i8iB1 ARG 398 HG3 -0.37 -0.03 -0.07 -0.04 1.67 1.16 1i8iB1 ARG 398 HD2 -0.23 -0.18 -0.24 -0.04 3.22 2.53 1i8iB1 ARG 398 HD3 -0.24 0.25 -0.08 -0.04 3.22 3.11 1i8iB1 GLY 399 H 0.09 0.64 0.23 -0.55 8.43 8.84 1i8iB1 GLY 399 HA2 0.09 0.28 0.31 -0.51 4.01 4.18 1i8iB1 GLY 399 HA3 0.11 -0.00 0.24 -0.51 4.01 3.85 1i8iB1 TYR 400 H 0.34 0.56 0.13 -0.55 8.29 8.76 1i8iB1 TYR 400 HA 0.03 0.06 0.12 -0.75 4.56 4.02 1i8iB1 TYR 400 HB2 -0.05 -0.01 0.02 -0.04 3.06 2.98 1i8iB1 TYR 400 HB3 -0.06 0.06 -0.08 -0.04 2.98 2.86 1i8iB1 TYR 400 HD2 -0.03 0.04 -0.05 -0.04 7.15 7.07 1i8iB1 TYR 400 HE2 -0.04 -0.05 -0.04 -0.04 6.85 6.68 1i8iB1 SER 401 H -0.29 0.17 -0.09 -0.55 8.46 7.70 1i8iB1 SER 401 HA -0.19 0.11 0.33 -0.75 4.49 3.99 1i8iB1 SER 401 HB2 -0.76 -0.07 -0.11 -0.04 3.95 2.96 1i8iB1 SER 401 HB3 -0.32 -0.05 -0.07 -0.04 3.93 3.45 1i8iB1 SER 402 H -0.31 0.28 0.13 -0.55 8.46 8.01 1i8iB1 SER 402 HA -0.25 0.10 0.40 -0.75 4.49 3.98 1i8iB1 SER 402 HB2 -0.18 -0.01 -0.08 -0.04 3.95 3.65 1i8iB1 SER 402 HB3 -0.16 0.02 -0.02 -0.04 3.93 3.74 1i8iB1 THR 403 H -0.23 0.56 0.87 -0.55 8.28 8.93 1i8iB1 THR 403 HA -0.17 0.08 0.64 -0.75 4.39 4.19 1i8iB1 THR 403 HB -0.16 0.03 0.09 -0.04 4.32 4.23 1i8iB1 THR 403 HG23 -0.10 -0.00 -0.04 -0.04 1.22 1.04 1i8iB1 SER 404 H -0.23 0.43 0.21 -0.55 8.46 8.32 1i8iB1 SER 404 HA -0.15 0.21 1.05 -0.75 4.49 4.85 1i8iB1 SER 404 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.94 1i8iB1 SER 404 HB3 0.10 -0.01 0.06 -0.04 3.93 4.04 1i8iB1 TYR 405 H -0.05 0.19 0.09 -0.55 8.29 7.96 1i8iB1 TYR 405 HA 0.00 0.17 0.62 -0.75 4.56 4.60 1i8iB1 TYR 405 HB2 -0.15 -0.00 -0.02 -0.04 3.06 2.85 1i8iB1 TYR 405 HB3 -0.04 0.02 -0.06 -0.04 2.98 2.85 1i8iB1 TYR 405 HD2 -0.09 0.02 -0.17 -0.04 7.15 6.87 1i8iB1 TYR 405 HE2 -0.04 0.07 -0.17 -0.04 6.85 6.66 1i8iB1 ALA 406 H 0.10 -0.02 -0.16 -0.55 8.40 7.77 1i8iB1 ALA 406 HA 0.00 0.04 0.31 -0.75 4.34 3.93 1i8iB1 ALA 406 HB3 -0.03 0.02 0.02 -0.04 1.41 1.37 1i8iB1 MET 407 H -0.04 0.09 0.12 -0.55 8.47 8.10 1i8iB1 MET 407 HA -0.13 0.42 0.50 -0.75 4.52 4.56 1i8iB1 MET 407 HB2 -0.30 -0.03 -0.02 -0.04 2.15 1.76 1i8iB1 MET 407 HB3 -0.86 0.03 -0.16 -0.04 2.03 1.00 1i8iB1 MET 407 HG2 -0.67 -0.03 -0.19 -0.04 2.63 1.70 1i8iB1 MET 407 HG3 -0.19 0.21 -0.19 -0.04 2.56 2.35 1i8iB1 MET 407 HE3 0.03 0.03 -0.17 -0.04 2.10 1.95 1i8iB1 ASP 408 H -0.10 0.40 0.23 -0.55 8.40 8.38 1i8iB1 ASP 408 HA -0.11 0.19 0.99 -0.75 4.63 4.95 1i8iB1 ASP 408 HB2 -0.49 0.01 0.03 -0.04 2.71 2.21 1i8iB1 ASP 408 HB3 -0.11 -0.03 0.01 -0.04 2.70 2.53 1i8iB1 TYR 409 H -0.08 0.12 0.15 -0.55 8.29 7.93 1i8iB1 TYR 409 HA 0.12 0.18 0.85 -0.75 4.56 4.96 1i8iB1 TYR 409 HB2 -0.19 -0.07 0.08 -0.04 3.06 2.84 1i8iB1 TYR 409 HB3 -0.06 0.06 -0.08 -0.04 2.98 2.87 1i8iB1 TYR 409 HD2 -0.13 0.01 -0.02 -0.04 7.15 6.96 1i8iB1 TYR 409 HE2 -0.07 0.01 -0.01 -0.04 6.85 6.74 1i8iB1 TRP 410 H 0.45 0.24 0.17 -0.55 7.97 8.29 1i8iB1 TRP 410 HA -0.02 0.23 0.99 -0.75 4.62 5.06 1i8iB1 TRP 410 HB2 -0.10 0.02 0.05 -0.04 3.23 3.15 1i8iB1 TRP 410 HB3 -0.23 0.04 0.03 -0.04 3.23 3.03 1i8iB1 TRP 410 HD1 -0.08 0.09 -0.26 -0.04 7.22 6.93 1i8iB1 TRP 410 HE1 -0.11 0.13 -0.26 -0.04 10.20 9.91 1i8iB1 TRP 410 HE3 -0.57 0.01 -0.12 -0.04 7.59 6.87 1i8iB1 TRP 410 HZ2 -0.06 -0.00 -0.08 -0.04 7.44 7.25 1i8iB1 TRP 410 HZ3 -0.05 -0.06 -0.16 -0.04 7.13 6.83 1i8iB1 TRP 410 HH2 -0.01 -0.05 -0.12 -0.04 7.19 6.98 1i8iB1 GLY 411 H 0.20 0.49 0.27 -0.55 8.43 8.84 1i8iB1 GLY 411 HA2 0.14 0.23 0.69 -0.51 4.01 4.55 1i8iB1 GLY 411 HA3 0.16 -0.12 0.41 -0.51 4.01 3.95 1i8iB1 GLN 412 H 0.15 0.16 0.25 -0.55 8.47 8.49 1i8iB1 GLN 412 HA 0.20 0.14 0.51 -0.75 4.36 4.46 1i8iB1 GLN 412 HB2 0.11 0.01 0.18 -0.04 2.15 2.40 1i8iB1 GLN 412 HB3 0.10 0.00 0.20 -0.04 2.02 2.28 1i8iB1 GLN 412 HG2 0.11 0.18 -0.05 -0.04 2.40 2.60 1i8iB1 GLN 412 HG3 0.08 -0.00 0.05 -0.04 2.39 2.48 1i8iB1 GLN 412 HE21 0.06 -0.06 0.25 -0.04 6.97 7.17 1i8iB1 GLN 412 HE22 0.07 0.04 0.16 -0.04 7.69 7.91 1i8iB1 GLY 413 H 0.26 -0.10 -0.32 -0.55 8.43 7.73 1i8iB1 GLY 413 HA2 -0.16 0.08 0.17 -0.51 4.01 3.59 1i8iB1 GLY 413 HA3 -0.12 0.16 0.65 -0.51 4.01 4.19 1i8iB1 THR 414 H 0.05 0.60 0.19 -0.55 8.28 8.57 1i8iB1 THR 414 HA 0.05 0.11 0.65 -0.75 4.39 4.45 1i8iB1 THR 414 HB 0.17 0.06 0.10 -0.04 4.32 4.60 1i8iB1 THR 414 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 1i8iB1 THR 415 H 0.03 0.14 0.06 -0.55 8.28 7.95 1i8iB1 THR 415 HA 0.07 0.22 0.87 -0.75 4.39 4.80 1i8iB1 THR 415 HB 0.02 -0.07 0.11 -0.04 4.32 4.35 1i8iB1 THR 415 HG23 0.03 0.01 -0.29 -0.04 1.22 0.92 1i8iB1 VAL 416 H 0.14 0.55 0.38 -0.55 8.24 8.76 1i8iB1 VAL 416 HA -0.03 0.25 0.63 -0.75 4.13 4.23 1i8iB1 VAL 416 HB -0.15 0.03 0.02 -0.04 2.12 1.98 1i8iB1 VAL 416 HG13 -0.28 0.00 -0.10 -0.04 0.97 0.55 1i8iB1 VAL 416 HG23 -0.06 -0.00 -0.18 -0.04 0.95 0.67 1i8iB1 THR 417 H -0.01 0.71 0.31 -0.55 8.28 8.74 1i8iB1 THR 417 HA 0.04 0.14 0.94 -0.75 4.39 4.76 1i8iB1 THR 417 HB 0.01 -0.07 0.05 -0.04 4.32 4.26 1i8iB1 THR 417 HG23 0.02 0.02 -0.04 -0.04 1.22 1.17 1i8iB1 VAL 418 H 0.03 0.22 0.07 -0.55 8.24 8.01 1i8iB1 VAL 418 HA -0.00 0.36 0.81 -0.75 4.13 4.54 1i8iB1 VAL 418 HB 0.03 -0.02 -0.14 -0.04 2.12 1.94 1i8iB1 VAL 418 HG13 0.01 -0.01 -0.67 -0.04 0.97 0.25 1i8iB1 VAL 418 HG23 0.01 -0.01 -0.43 -0.04 0.95 0.48 1i8iB1 SER 419 H -0.00 0.89 0.18 -0.55 8.46 8.99 1i8iB1 SER 419 HA 0.01 0.12 0.54 -0.75 4.49 4.40 1i8iB1 SER 419 HB2 0.01 0.04 -0.51 -0.04 3.95 3.45 1i8iB1 SER 419 HB3 0.00 0.02 -0.12 -0.04 3.93 3.78