============================================================================= 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 9 1.000 10.570 34.579 120.859 -99.200 -91.000 PHE 19 1.000 12.424 30.137 119.614 -99.200 -91.000 TYR 21 0.840 22.081 27.584 113.684 -99.200 -91.000 HIS 27 0.900 9.166 28.179 112.405 -99.200 -91.000 HIS 29 0.900 7.630 30.884 106.402 -99.200 -91.000 PHE 31 1.000 12.122 35.610 111.724 -99.200 -91.000 TRP 38 1.040 18.798 42.163 123.168 -99.200 -91.000 TRP6 38 1.020 17.780 43.556 124.772 -99.200 -91.000 HIS 39 0.900 24.091 40.772 128.892 -99.200 -91.000 TRP 40 1.040 17.101 44.540 129.888 -99.200 -91.000 TRP6 40 1.020 17.085 46.499 128.589 -99.200 -91.000 HIS 47 0.900 15.300 39.749 131.799 -99.200 -91.000 HIS 49 0.900 15.712 34.815 132.690 -99.200 -91.000 TYR 56 0.840 6.790 39.016 114.804 -99.200 -91.000 HIS 57 0.900 7.772 42.885 106.880 -99.200 -91.000 PHE 65 1.000 7.417 33.759 115.475 -99.200 -91.000 HIS 77 0.900 5.413 34.206 124.101 -99.200 -91.000 PHE 81 1.000 2.484 47.222 119.330 -99.200 -91.000 HIS 85 0.900 13.507 57.918 114.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r8hE1 SER 281 HA 0.01 -0.02 0.16 -0.75 4.49 3.88 1r8hE1 SER 281 HB2 0.00 -0.20 0.14 -0.04 3.95 3.86 1r8hE1 SER 281 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 1r8hE1 SER 282 H -0.00 0.09 0.12 -0.55 8.46 8.12 1r8hE1 SER 282 HA 0.02 0.18 0.58 -0.75 4.49 4.52 1r8hE1 SER 282 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.01 1r8hE1 SER 282 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 1r8hE1 ALA 283 H 0.01 0.15 -0.08 -0.55 8.40 7.94 1r8hE1 ALA 283 HA 0.08 0.10 0.90 -0.75 4.34 4.67 1r8hE1 ALA 283 HB3 -0.08 0.00 -0.11 -0.04 1.41 1.18 1r8hE1 THR 284 H 0.16 0.75 0.27 -0.55 8.28 8.91 1r8hE1 THR 284 HA 0.16 0.20 0.69 -0.75 4.39 4.68 1r8hE1 THR 284 HB 0.09 0.04 0.12 -0.04 4.32 4.53 1r8hE1 THR 284 HG23 0.05 0.05 -0.09 -0.04 1.22 1.18 1r8hE1 PRO 285 HA -0.63 0.18 0.70 -0.51 4.44 4.17 1r8hE1 PRO 285 HB2 -0.14 0.03 -0.06 -0.04 2.28 2.07 1r8hE1 PRO 285 HB3 -0.27 -0.00 0.06 -0.04 2.02 1.76 1r8hE1 PRO 285 HG2 0.11 -0.02 -0.21 -0.04 2.03 1.88 1r8hE1 PRO 285 HG3 0.13 -0.11 -0.16 -0.04 2.03 1.84 1r8hE1 PRO 285 HD2 0.13 0.27 0.19 -0.04 3.68 4.23 1r8hE1 PRO 285 HD3 0.22 0.26 0.23 -0.04 3.65 4.32 1r8hE1 ILE 286 H -0.30 0.64 0.39 -0.55 8.25 8.43 1r8hE1 ILE 286 HA 0.11 0.25 0.92 -0.75 4.18 4.71 1r8hE1 ILE 286 HB -0.00 0.08 0.00 -0.04 1.89 1.92 1r8hE1 ILE 286 HG12 -0.06 -0.00 -0.39 -0.04 1.49 1.00 1r8hE1 ILE 286 HG13 -0.05 -0.06 -0.36 -0.04 1.21 0.70 1r8hE1 ILE 286 HG23 0.01 -0.00 -0.30 -0.04 0.93 0.59 1r8hE1 ILE 286 HD13 0.06 0.01 -0.32 -0.04 0.88 0.59 1r8hE1 VAL 287 H 0.04 0.58 0.30 -0.55 8.24 8.61 1r8hE1 VAL 287 HA -0.25 0.25 0.70 -0.75 4.13 4.08 1r8hE1 VAL 287 HB -0.17 -0.04 0.09 -0.04 2.12 1.96 1r8hE1 VAL 287 HG13 -0.82 -0.00 -0.20 -0.04 0.97 -0.09 1r8hE1 VAL 287 HG23 -0.22 -0.01 -0.11 -0.04 0.95 0.57 1r8hE1 GLN 288 H -0.24 0.69 0.27 -0.55 8.47 8.64 1r8hE1 GLN 288 HA -0.02 0.26 1.11 -0.75 4.36 4.95 1r8hE1 GLN 288 HB2 0.03 -0.04 -0.04 -0.04 2.15 2.05 1r8hE1 GLN 288 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.99 1r8hE1 GLN 288 HG2 -0.02 0.07 -0.20 -0.04 2.40 2.20 1r8hE1 GLN 288 HG3 0.11 -0.01 -0.07 -0.04 2.39 2.38 1r8hE1 GLN 288 HE21 0.42 -0.01 -0.11 -0.04 6.97 7.23 1r8hE1 GLN 288 HE22 0.35 -0.01 -0.12 -0.04 7.69 7.86 1r8hE1 PHE 289 H 0.17 0.71 0.33 -0.55 8.34 8.99 1r8hE1 PHE 289 HA 0.03 0.35 1.07 -0.75 4.62 5.32 1r8hE1 PHE 289 HB2 0.09 -0.08 0.09 -0.04 3.15 3.22 1r8hE1 PHE 289 HB3 0.06 0.02 -0.05 -0.04 3.06 3.05 1r8hE1 PHE 289 HD2 0.06 0.08 -0.15 -0.04 7.28 7.22 1r8hE1 PHE 289 HE2 0.12 0.01 -0.15 -0.04 7.38 7.32 1r8hE1 PHE 289 HZ 0.41 0.03 -0.15 -0.04 7.32 7.57 1r8hE1 GLN 290 H 0.05 0.75 0.32 -0.55 8.47 9.05 1r8hE1 GLN 290 HA -0.04 0.37 1.09 -0.75 4.36 5.02 1r8hE1 GLN 290 HB2 -0.14 -0.05 0.04 -0.04 2.15 1.95 1r8hE1 GLN 290 HB3 -0.16 -0.05 -0.01 -0.04 2.02 1.77 1r8hE1 GLN 290 HG2 -0.10 0.08 -0.19 -0.04 2.40 2.15 1r8hE1 GLN 290 HG3 -0.08 -0.04 -0.51 -0.04 2.39 1.72 1r8hE1 GLN 290 HE21 -0.09 -0.01 -0.13 -0.04 6.97 6.70 1r8hE1 GLN 290 HE22 -0.00 -0.00 -0.18 -0.04 7.69 7.46 1r8hE1 GLY 291 H -0.04 0.65 0.27 -0.55 8.43 8.77 1r8hE1 GLY 291 HA2 -0.28 0.05 0.36 -0.51 4.01 3.62 1r8hE1 GLY 291 HA3 -0.11 0.15 0.64 -0.51 4.01 4.19 1r8hE1 GLU 292 H -0.05 0.21 0.19 -0.55 8.60 8.41 1r8hE1 GLU 292 HA 0.02 0.11 0.55 -0.75 4.29 4.22 1r8hE1 GLU 292 HB2 -0.00 0.11 0.16 -0.04 2.09 2.32 1r8hE1 GLU 292 HB3 -0.01 -0.04 0.17 -0.04 1.99 2.07 1r8hE1 GLU 292 HG2 0.01 0.04 0.14 -0.04 2.34 2.49 1r8hE1 GLU 292 HG3 0.00 0.10 0.07 -0.04 2.34 2.46 1r8hE1 SER 293 H -0.00 0.20 0.22 -0.55 8.46 8.33 1r8hE1 SER 293 HA 0.01 0.12 0.07 -0.75 4.49 3.93 1r8hE1 SER 293 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 1r8hE1 SER 293 HB3 -0.00 0.07 0.11 -0.04 3.93 4.07 1r8hE1 ASN 294 H 0.00 0.09 -0.10 -0.55 8.53 7.98 1r8hE1 ASN 294 HA 0.02 0.11 0.40 -0.75 4.76 4.54 1r8hE1 ASN 294 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 1r8hE1 ASN 294 HB3 -0.00 0.07 0.03 -0.04 2.79 2.85 1r8hE1 ASN 294 HD21 0.01 0.05 -0.00 -0.04 7.03 7.04 1r8hE1 ASN 294 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 1r8hE1 CYS 295 H -0.00 0.08 -0.20 -0.55 8.50 7.83 1r8hE1 CYS 295 HA 0.01 0.06 0.29 -0.75 4.58 4.19 1r8hE1 CYS 295 HB2 -0.02 0.05 0.06 -0.04 2.97 3.02 1r8hE1 CYS 295 HB3 -0.03 0.05 -0.01 -0.04 2.97 2.94 1r8hE1 LEU 296 H 0.02 0.40 -0.41 -0.55 8.37 7.83 1r8hE1 LEU 296 HA 0.09 0.07 0.30 -0.75 4.35 4.05 1r8hE1 LEU 296 HB2 0.01 0.08 -0.26 -0.04 1.64 1.42 1r8hE1 LEU 296 HB3 0.03 0.04 -0.06 -0.04 1.64 1.61 1r8hE1 LEU 296 HG 0.07 -0.00 -0.27 -0.04 1.64 1.40 1r8hE1 LEU 296 HD13 0.11 -0.00 -0.31 -0.04 0.93 0.69 1r8hE1 LEU 296 HD23 -0.01 0.00 -0.47 -0.04 0.89 0.37 1r8hE1 LYS 297 H 0.05 0.70 0.02 -0.55 8.42 8.63 1r8hE1 LYS 297 HA 0.07 0.02 0.46 -0.75 4.32 4.11 1r8hE1 LYS 297 HB2 0.05 0.08 0.18 -0.04 1.87 2.14 1r8hE1 LYS 297 HB3 0.10 -0.03 0.04 -0.04 1.79 1.86 1r8hE1 LYS 297 HG2 0.06 -0.04 0.06 -0.04 1.46 1.50 1r8hE1 LYS 297 HG3 0.04 0.13 0.11 -0.04 1.46 1.70 1r8hE1 LYS 297 HD2 0.04 -0.05 -0.08 -0.04 1.69 1.56 1r8hE1 LYS 297 HD3 0.06 0.00 0.01 -0.04 1.68 1.70 1r8hE1 LYS 297 HE2 0.05 0.00 0.03 -0.04 2.99 3.03 1r8hE1 LYS 297 HE3 0.04 -0.02 0.01 -0.04 2.99 2.99 1r8hE1 CYS 298 H 0.06 0.54 -0.23 -0.55 8.50 8.32 1r8hE1 CYS 298 HA 0.06 0.00 0.43 -0.75 4.58 4.32 1r8hE1 CYS 298 HB2 0.01 -0.02 0.06 -0.04 2.97 2.98 1r8hE1 CYS 298 HB3 0.05 0.12 0.13 -0.04 2.97 3.23 1r8hE1 PHE 299 H 0.18 0.53 -0.11 -0.55 8.34 8.38 1r8hE1 PHE 299 HA -0.02 0.01 0.56 -0.75 4.62 4.41 1r8hE1 PHE 299 HB2 -0.07 0.03 0.13 -0.04 3.15 3.20 1r8hE1 PHE 299 HB3 -0.11 0.12 0.15 -0.04 3.06 3.19 1r8hE1 PHE 299 HD2 -0.25 -0.02 -0.02 -0.04 7.28 6.95 1r8hE1 PHE 299 HE2 -1.13 0.05 -0.09 -0.04 7.38 6.17 1r8hE1 PHE 299 HZ -0.20 0.03 -0.16 -0.04 7.32 6.94 1r8hE1 ARG 300 H 0.03 0.64 -0.10 -0.55 8.46 8.48 1r8hE1 ARG 300 HA -0.30 0.00 0.32 -0.75 4.34 3.61 1r8hE1 ARG 300 HB2 -0.05 0.01 0.04 -0.04 1.90 1.85 1r8hE1 ARG 300 HB3 0.01 0.07 0.14 -0.04 1.80 1.97 1r8hE1 ARG 300 HG2 -0.08 -0.02 -0.36 -0.04 1.67 1.17 1r8hE1 ARG 300 HG3 -0.11 -0.03 -0.04 -0.04 1.67 1.45 1r8hE1 ARG 300 HD2 -0.03 0.00 -0.13 -0.04 3.22 3.02 1r8hE1 ARG 300 HD3 -0.01 0.11 -0.04 -0.04 3.22 3.23 1r8hE1 TYR 301 H 0.16 0.61 -0.11 -0.55 8.29 8.39 1r8hE1 TYR 301 HA -0.02 -0.02 0.49 -0.75 4.56 4.26 1r8hE1 TYR 301 HB2 -0.01 0.14 0.22 -0.04 3.06 3.38 1r8hE1 TYR 301 HB3 -0.01 0.03 -0.00 -0.04 2.98 2.96 1r8hE1 TYR 301 HD2 -0.00 0.03 -0.02 -0.04 7.15 7.12 1r8hE1 TYR 301 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 1r8hE1 ARG 302 H 0.07 0.50 -0.20 -0.55 8.46 8.28 1r8hE1 ARG 302 HA 0.07 -0.01 0.45 -0.75 4.34 4.09 1r8hE1 ARG 302 HB2 0.09 0.01 0.13 -0.04 1.90 2.10 1r8hE1 ARG 302 HB3 -0.00 0.16 0.18 -0.04 1.80 2.10 1r8hE1 ARG 302 HG2 0.15 0.03 -0.02 -0.04 1.67 1.80 1r8hE1 ARG 302 HG3 0.09 -0.06 -0.12 -0.04 1.67 1.54 1r8hE1 ARG 302 HD2 0.05 -0.04 0.05 -0.04 3.22 3.24 1r8hE1 ARG 302 HD3 0.07 -0.00 0.02 -0.04 3.22 3.26 1r8hE1 LEU 303 H -0.22 0.58 -0.09 -0.55 8.37 8.09 1r8hE1 LEU 303 HA 0.19 0.00 0.41 -0.75 4.35 4.20 1r8hE1 LEU 303 HB2 -0.24 0.14 0.06 -0.04 1.64 1.55 1r8hE1 LEU 303 HB3 -0.06 -0.02 -0.10 -0.04 1.64 1.41 1r8hE1 LEU 303 HG -1.09 0.17 -0.05 -0.04 1.64 0.63 1r8hE1 LEU 303 HD13 -0.64 -0.01 -0.13 -0.04 0.93 0.11 1r8hE1 LEU 303 HD23 -0.26 -0.01 -0.09 -0.04 0.89 0.48 1r8hE1 ASN 304 H -0.01 0.51 -0.22 -0.55 8.53 8.26 1r8hE1 ASN 304 HA 0.18 0.03 0.27 -0.75 4.76 4.48 1r8hE1 ASN 304 HB2 -0.11 0.08 0.15 -0.04 2.88 2.95 1r8hE1 ASN 304 HB3 -0.06 -0.04 0.00 -0.04 2.79 2.64 1r8hE1 ASN 304 HD21 -0.04 -0.04 -0.09 -0.04 7.03 6.83 1r8hE1 ASN 304 HD22 -0.15 -0.03 -0.11 -0.04 7.74 7.41 1r8hE1 ASP 304 H 0.01 0.45 -0.21 -0.55 8.40 8.11 1r8hE1 ASP 304 HA -0.01 0.00 0.44 -0.75 4.63 4.31 1r8hE1 ASP 304 HB2 0.07 -0.02 0.11 -0.04 2.71 2.83 1r8hE1 ASP 304 HB3 0.03 0.06 0.23 -0.04 2.70 2.98 1r8hE1 LYS 305 H -0.08 0.63 0.03 -0.55 8.42 8.44 1r8hE1 LYS 305 HA -0.13 0.15 0.72 -0.75 4.32 4.31 1r8hE1 LYS 305 HB2 -0.67 0.10 0.07 -0.04 1.87 1.33 1r8hE1 LYS 305 HB3 -0.50 -0.04 0.06 -0.04 1.79 1.27 1r8hE1 LYS 305 HG2 -0.08 -0.02 -0.01 -0.04 1.46 1.31 1r8hE1 LYS 305 HG3 -0.11 -0.03 0.01 -0.04 1.46 1.29 1r8hE1 LYS 305 HD2 -0.10 0.00 -0.01 -0.04 1.69 1.54 1r8hE1 LYS 305 HD3 -0.07 0.05 -0.23 -0.04 1.68 1.39 1r8hE1 LYS 305 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1r8hE1 LYS 305 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1r8hE1 HIS 306 H 0.08 0.54 -0.05 -0.55 8.41 8.44 1r8hE1 HIS 306 HA 0.17 0.19 0.98 -0.75 4.63 5.21 1r8hE1 HIS 306 HB2 0.14 0.06 0.09 -0.04 3.26 3.52 1r8hE1 HIS 306 HB3 0.02 -0.07 0.13 -0.04 3.20 3.24 1r8hE1 HIS 306 HD2 -0.03 0.02 -0.10 -0.04 6.97 6.82 1r8hE1 HIS 306 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.60 1r8hE1 ARG 307 H 0.12 0.24 -0.08 -0.55 8.46 8.19 1r8hE1 ARG 307 HA -0.64 0.08 0.22 -0.75 4.34 3.25 1r8hE1 ARG 307 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 1r8hE1 ARG 307 HB3 -0.17 -0.01 0.00 -0.04 1.80 1.58 1r8hE1 ARG 307 HG2 -0.08 -0.07 0.07 -0.04 1.67 1.55 1r8hE1 ARG 307 HG3 0.02 0.16 0.15 -0.04 1.67 1.96 1r8hE1 ARG 307 HD2 -0.03 -0.05 0.05 -0.04 3.22 3.15 1r8hE1 ARG 307 HD3 -0.05 -0.10 0.04 -0.04 3.22 3.06 1r8hE1 HIS 308 H 0.54 0.08 -0.43 -0.55 8.41 8.05 1r8hE1 HIS 308 HA -0.07 0.13 0.52 -0.75 4.63 4.47 1r8hE1 HIS 308 HB2 0.02 -0.02 0.08 -0.04 3.26 3.30 1r8hE1 HIS 308 HB3 -0.02 -0.01 0.04 -0.04 3.20 3.16 1r8hE1 HIS 308 HD2 0.04 -0.04 -0.06 -0.04 6.97 6.86 1r8hE1 HIS 308 HE1 0.03 0.41 0.20 -0.04 7.75 8.36 1r8hE1 LEU 309 H -0.14 0.56 -0.24 -0.55 8.37 8.00 1r8hE1 LEU 309 HA 0.08 0.08 0.70 -0.75 4.35 4.45 1r8hE1 LEU 309 HB2 0.24 0.16 0.08 -0.04 1.64 2.07 1r8hE1 LEU 309 HB3 0.30 -0.08 0.15 -0.04 1.64 1.96 1r8hE1 LEU 309 HG -0.67 -0.05 -0.05 -0.04 1.64 0.82 1r8hE1 LEU 309 HD13 -0.15 0.01 -0.01 -0.04 0.93 0.74 1r8hE1 LEU 309 HD23 -0.09 0.00 -0.16 -0.04 0.89 0.60 1r8hE1 PHE 310 H -0.17 0.44 -0.24 -0.55 8.34 7.82 1r8hE1 PHE 310 HA -0.08 -0.05 0.49 -0.75 4.62 4.23 1r8hE1 PHE 310 HB2 -0.61 0.09 0.07 -0.04 3.15 2.67 1r8hE1 PHE 310 HB3 -0.07 0.04 -0.23 -0.04 3.06 2.76 1r8hE1 PHE 310 HD2 0.09 -0.01 -0.50 -0.04 7.28 6.81 1r8hE1 PHE 310 HE2 0.03 -0.02 -0.37 -0.04 7.38 6.98 1r8hE1 PHE 310 HZ -0.01 -0.05 -0.29 -0.04 7.32 6.92 1r8hE1 ASP 311 H -0.22 0.70 0.25 -0.55 8.40 8.59 1r8hE1 ASP 311 HA -0.22 0.17 0.73 -0.75 4.63 4.55 1r8hE1 ASP 311 HB2 -0.79 -0.14 -0.11 -0.04 2.71 1.63 1r8hE1 ASP 311 HB3 -0.29 -0.09 -0.17 -0.04 2.70 2.11 1r8hE1 LEU 312 H -0.09 0.01 0.09 -0.55 8.37 7.83 1r8hE1 LEU 312 HA 0.05 0.20 0.66 -0.75 4.35 4.51 1r8hE1 LEU 312 HB2 -0.04 -0.07 -0.03 -0.04 1.64 1.46 1r8hE1 LEU 312 HB3 -0.01 0.06 0.01 -0.04 1.64 1.66 1r8hE1 LEU 312 HG -0.05 -0.07 -0.03 -0.04 1.64 1.44 1r8hE1 LEU 312 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1r8hE1 LEU 312 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.78 1r8hE1 ILE 313 H 0.05 0.29 0.20 -0.55 8.25 8.24 1r8hE1 ILE 313 HA -0.07 0.27 0.79 -0.75 4.18 4.41 1r8hE1 ILE 313 HB -0.27 0.05 -0.13 -0.04 1.89 1.50 1r8hE1 ILE 313 HG12 -0.08 0.10 -0.08 -0.04 1.49 1.39 1r8hE1 ILE 313 HG13 -0.14 0.01 0.02 -0.04 1.21 1.06 1r8hE1 ILE 313 HG23 0.10 -0.00 -0.04 -0.04 0.93 0.94 1r8hE1 ILE 313 HD13 -0.40 -0.01 -0.08 -0.04 0.88 0.35 1r8hE1 SER 314 H 0.03 0.41 0.26 -0.55 8.46 8.62 1r8hE1 SER 314 HA 0.01 0.08 0.76 -0.75 4.49 4.59 1r8hE1 SER 314 HB2 0.04 -0.02 0.13 -0.04 3.95 4.06 1r8hE1 SER 314 HB3 0.05 -0.03 0.10 -0.04 3.93 4.00 1r8hE1 SER 315 H 0.04 0.06 0.16 -0.55 8.46 8.17 1r8hE1 SER 315 HA 0.06 0.08 0.63 -0.75 4.49 4.50 1r8hE1 SER 315 HB2 0.07 -0.01 0.18 -0.04 3.95 4.14 1r8hE1 SER 315 HB3 0.03 -0.00 0.16 -0.04 3.93 4.08 1r8hE1 THR 316 H 0.09 0.04 0.16 -0.55 8.28 8.02 1r8hE1 THR 316 HA 0.09 0.37 0.73 -0.75 4.39 4.83 1r8hE1 THR 316 HB 0.03 -0.04 0.08 -0.04 4.32 4.36 1r8hE1 THR 316 HG23 0.05 -0.00 -0.01 -0.04 1.22 1.22 1r8hE1 TRP 317 H -0.16 0.54 0.43 -0.55 7.97 8.23 1r8hE1 TRP 317 HA 0.04 0.11 0.69 -0.75 4.62 4.70 1r8hE1 TRP 317 HB2 -0.20 -0.02 0.12 -0.04 3.23 3.09 1r8hE1 TRP 317 HB3 -0.09 0.05 -0.19 -0.04 3.23 2.95 1r8hE1 TRP 317 HD1 -0.06 0.28 -0.09 -0.04 7.22 7.30 1r8hE1 TRP 317 HE1 -0.07 -0.13 -0.21 -0.04 10.20 9.74 1r8hE1 TRP 317 HE3 -0.68 0.16 -0.21 -0.04 7.59 6.82 1r8hE1 TRP 317 HZ2 -0.11 -0.02 -0.16 -0.04 7.44 7.12 1r8hE1 TRP 317 HZ3 -2.88 -0.00 -0.17 -0.04 7.13 4.04 1r8hE1 TRP 317 HH2 -0.37 -0.01 -0.12 -0.04 7.19 6.66 1r8hE1 HIS 318 H 0.04 0.32 0.21 -0.55 8.41 8.44 1r8hE1 HIS 318 HA -0.49 0.15 0.55 -0.75 4.63 4.09 1r8hE1 HIS 318 HB2 -0.06 0.13 0.03 -0.04 3.26 3.32 1r8hE1 HIS 318 HB3 -0.09 -0.01 -0.19 -0.04 3.20 2.87 1r8hE1 HIS 318 HD2 0.04 0.24 -0.21 -0.04 6.97 6.99 1r8hE1 HIS 318 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 1r8hE1 TRP 319 H -0.01 0.26 0.15 -0.55 7.97 7.82 1r8hE1 TRP 319 HA 0.05 0.04 0.79 -0.75 4.62 4.76 1r8hE1 TRP 319 HB2 -0.14 0.08 0.21 -0.04 3.23 3.34 1r8hE1 TRP 319 HB3 -0.02 0.12 0.13 -0.04 3.23 3.41 1r8hE1 TRP 319 HD1 -0.53 0.04 0.04 -0.04 7.22 6.73 1r8hE1 TRP 319 HE1 0.09 -0.01 -0.06 -0.04 10.20 10.18 1r8hE1 TRP 319 HE3 0.11 0.03 0.09 -0.04 7.59 7.78 1r8hE1 TRP 319 HZ2 0.36 -0.01 -0.06 -0.04 7.44 7.69 1r8hE1 TRP 319 HZ3 0.07 -0.01 0.01 -0.04 7.13 7.16 1r8hE1 TRP 319 HH2 0.14 -0.01 -0.03 -0.04 7.19 7.24 1r8hE1 ALA 320 H 0.17 0.09 0.17 -0.55 8.40 8.28 1r8hE1 ALA 320 HA 0.11 0.07 0.41 -0.75 4.34 4.18 1r8hE1 ALA 320 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 1r8hE1 SER 321 H 0.10 0.03 0.09 -0.55 8.46 8.14 1r8hE1 SER 321 HA 0.05 -0.01 0.31 -0.75 4.49 4.10 1r8hE1 SER 321 HB2 0.04 -0.04 0.14 -0.04 3.95 4.05 1r8hE1 SER 321 HB3 0.05 -0.06 -0.30 -0.04 3.93 3.58 1r8hE1 PRO 322 HA 0.02 0.14 0.54 -0.51 4.44 4.63 1r8hE1 PRO 322 HB2 0.01 0.02 -0.06 -0.04 2.28 2.22 1r8hE1 PRO 322 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 1r8hE1 PRO 322 HG2 0.01 0.03 0.05 -0.04 2.03 2.09 1r8hE1 PRO 322 HG3 0.02 0.03 0.04 -0.04 2.03 2.07 1r8hE1 PRO 322 HD2 0.02 0.10 0.19 -0.04 3.68 3.95 1r8hE1 PRO 322 HD3 0.03 0.06 0.17 -0.04 3.65 3.88 1r8hE1 LYS 323 H 0.01 0.08 -0.25 -0.55 8.42 7.71 1r8hE1 LYS 323 HA -0.02 0.08 0.65 -0.75 4.32 4.27 1r8hE1 LYS 323 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 1r8hE1 LYS 323 HB3 -0.00 0.00 0.16 -0.04 1.79 1.91 1r8hE1 LYS 323 HG2 -0.05 0.03 -0.12 -0.04 1.46 1.27 1r8hE1 LYS 323 HG3 -0.04 0.00 -0.02 -0.04 1.46 1.37 1r8hE1 LYS 323 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1r8hE1 LYS 323 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 1r8hE1 LYS 323 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 1r8hE1 LYS 323 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 1r8hE1 ALA 324 H -0.04 0.41 0.06 -0.55 8.40 8.28 1r8hE1 ALA 324 HA -0.15 0.08 0.55 -0.75 4.34 4.07 1r8hE1 ALA 324 HB3 0.02 0.07 -0.23 -0.04 1.41 1.23 1r8hE1 PRO 325 HA -0.06 0.10 0.53 -0.51 4.44 4.50 1r8hE1 PRO 325 HB2 0.10 0.02 -0.02 -0.04 2.28 2.34 1r8hE1 PRO 325 HB3 -0.11 0.01 0.08 -0.04 2.02 1.97 1r8hE1 PRO 325 HG2 -0.21 0.04 0.06 -0.04 2.03 1.87 1r8hE1 PRO 325 HG3 -0.52 0.03 0.06 -0.04 2.03 1.55 1r8hE1 PRO 325 HD2 -0.43 0.16 0.23 -0.04 3.68 3.60 1r8hE1 PRO 325 HD3 -0.60 0.13 0.16 -0.04 3.65 3.30 1r8hE1 HIS 326 H -0.25 0.33 -0.03 -0.55 8.41 7.91 1r8hE1 HIS 326 HA -0.07 0.12 0.39 -0.75 4.63 4.31 1r8hE1 HIS 326 HB2 -0.30 -0.12 0.13 -0.04 3.26 2.93 1r8hE1 HIS 326 HB3 -0.02 0.17 -0.09 -0.04 3.20 3.21 1r8hE1 HIS 326 HD2 0.10 -0.00 -0.24 -0.04 6.97 6.78 1r8hE1 HIS 326 HE1 -0.00 0.12 -0.18 -0.04 7.75 7.64 1r8hE1 LYS 327 H -0.14 0.11 0.09 -0.55 8.42 7.93 1r8hE1 LYS 327 HA -0.00 0.34 1.04 -0.75 4.32 4.94 1r8hE1 LYS 327 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.79 1r8hE1 LYS 327 HB3 -0.00 -0.01 0.15 -0.04 1.79 1.89 1r8hE1 LYS 327 HG2 -0.02 -0.08 -0.27 -0.04 1.46 1.05 1r8hE1 LYS 327 HG3 0.00 -0.03 -0.07 -0.04 1.46 1.32 1r8hE1 LYS 327 HD2 0.04 0.20 -0.13 -0.04 1.69 1.75 1r8hE1 LYS 327 HD3 0.03 0.06 -0.17 -0.04 1.68 1.55 1r8hE1 LYS 327 HE2 0.05 -0.12 -0.07 -0.04 2.99 2.80 1r8hE1 LYS 327 HE3 0.08 -0.08 0.02 -0.04 2.99 2.96 1r8hE1 HIS 328 H 0.15 -0.01 -0.08 -0.55 8.41 7.93 1r8hE1 HIS 328 HA 0.05 0.02 0.66 -0.75 4.63 4.61 1r8hE1 HIS 328 HB2 0.02 0.04 0.00 -0.04 3.26 3.29 1r8hE1 HIS 328 HB3 -0.01 0.02 0.19 -0.04 3.20 3.36 1r8hE1 HIS 328 HD2 -0.35 0.04 -0.05 -0.04 6.97 6.57 1r8hE1 HIS 328 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 1r8hE1 ALA 329 H 0.08 0.19 0.29 -0.55 8.40 8.40 1r8hE1 ALA 329 HA -0.05 0.26 0.75 -0.75 4.34 4.54 1r8hE1 ALA 329 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 1r8hE1 ILE 330 H -0.28 0.28 0.35 -0.55 8.25 8.05 1r8hE1 ILE 330 HA -0.21 0.41 0.99 -0.75 4.18 4.62 1r8hE1 ILE 330 HB -2.15 -0.07 -0.09 -0.04 1.89 -0.47 1r8hE1 ILE 330 HG12 -0.18 0.02 -0.27 -0.04 1.49 1.01 1r8hE1 ILE 330 HG13 -0.41 0.07 -0.44 -0.04 1.21 0.38 1r8hE1 ILE 330 HG23 -0.49 -0.01 -0.20 -0.04 0.93 0.19 1r8hE1 ILE 330 HD13 -1.14 -0.03 -0.17 -0.04 0.88 -0.50 1r8hE1 VAL 331 H 0.02 0.62 0.29 -0.55 8.24 8.62 1r8hE1 VAL 331 HA 0.17 0.21 0.56 -0.75 4.13 4.32 1r8hE1 VAL 331 HB 0.15 -0.05 0.04 -0.04 2.12 2.23 1r8hE1 VAL 331 HG13 0.06 0.02 -0.17 -0.04 0.97 0.84 1r8hE1 VAL 331 HG23 0.06 0.01 -0.25 -0.04 0.95 0.73 1r8hE1 THR 332 H 0.30 0.19 0.12 -0.55 8.28 8.34 1r8hE1 THR 332 HA 0.15 0.23 0.95 -0.75 4.39 4.96 1r8hE1 THR 332 HB 0.14 -0.06 0.06 -0.04 4.32 4.42 1r8hE1 THR 332 HG23 0.06 0.01 -0.23 -0.04 1.22 1.02 1r8hE1 VAL 333 H 0.01 0.68 0.34 -0.55 8.24 8.72 1r8hE1 VAL 333 HA -0.18 0.27 1.00 -0.75 4.13 4.47 1r8hE1 VAL 333 HB -0.10 -0.04 0.12 -0.04 2.12 2.06 1r8hE1 VAL 333 HG13 -0.82 0.04 -0.07 -0.04 0.97 0.07 1r8hE1 VAL 333 HG23 -0.11 -0.01 -0.18 -0.04 0.95 0.60 1r8hE1 THR 334 H -0.22 0.61 0.28 -0.55 8.28 8.41 1r8hE1 THR 334 HA -0.13 0.31 1.19 -0.75 4.39 5.01 1r8hE1 THR 334 HB -0.06 0.09 0.12 -0.04 4.32 4.43 1r8hE1 THR 334 HG23 -0.05 0.01 -0.20 -0.04 1.22 0.94 1r8hE1 TYR 335 H 0.02 0.52 0.28 -0.55 8.29 8.56 1r8hE1 TYR 335 HA -0.07 0.05 0.88 -0.75 4.56 4.66 1r8hE1 TYR 335 HB2 -0.05 0.07 -0.05 -0.04 3.06 2.99 1r8hE1 TYR 335 HB3 -0.00 -0.13 0.03 -0.04 2.98 2.83 1r8hE1 TYR 335 HD2 -0.05 0.11 -0.25 -0.04 7.15 6.92 1r8hE1 TYR 335 HE2 -0.27 0.09 -0.10 -0.04 6.85 6.53 1r8hE1 HIS 336 H 0.07 0.17 0.12 -0.55 8.41 8.23 1r8hE1 HIS 336 HA 0.07 0.14 0.51 -0.75 4.63 4.60 1r8hE1 HIS 336 HB2 0.08 -0.04 0.10 -0.04 3.26 3.36 1r8hE1 HIS 336 HB3 0.06 0.02 0.01 -0.04 3.20 3.25 1r8hE1 HIS 336 HD2 0.03 0.07 -0.05 -0.04 6.97 6.98 1r8hE1 HIS 336 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1r8hE1 SER 337 H 0.19 0.13 -0.01 -0.55 8.46 8.23 1r8hE1 SER 337 HA 0.12 0.26 0.66 -0.75 4.49 4.77 1r8hE1 SER 337 HB2 0.08 -0.04 0.14 -0.04 3.95 4.10 1r8hE1 SER 337 HB3 0.11 0.21 -0.19 -0.04 3.93 4.02 1r8hE1 GLU 338 H 0.09 0.25 0.18 -0.55 8.60 8.56 1r8hE1 GLU 338 HA -0.03 0.13 0.49 -0.75 4.29 4.12 1r8hE1 GLU 338 HB2 0.06 -0.01 0.14 -0.04 2.09 2.24 1r8hE1 GLU 338 HB3 0.04 0.06 0.06 -0.04 1.99 2.10 1r8hE1 GLU 338 HG2 0.13 0.04 0.05 -0.04 2.34 2.52 1r8hE1 GLU 338 HG3 0.18 -0.01 0.10 -0.04 2.34 2.57 1r8hE1 GLU 339 H 0.05 0.09 -0.12 -0.55 8.60 8.07 1r8hE1 GLU 339 HA 0.02 0.11 0.44 -0.75 4.29 4.10 1r8hE1 GLU 339 HB2 0.05 -0.05 0.06 -0.04 2.09 2.12 1r8hE1 GLU 339 HB3 0.04 0.08 -0.02 -0.04 1.99 2.06 1r8hE1 GLU 339 HG2 0.03 0.07 0.02 -0.04 2.34 2.42 1r8hE1 GLU 339 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 1r8hE1 GLN 340 H 0.08 0.05 -0.31 -0.55 8.47 7.74 1r8hE1 GLN 340 HA 0.10 0.10 0.35 -0.75 4.36 4.15 1r8hE1 GLN 340 HB2 0.16 -0.03 0.07 -0.04 2.15 2.31 1r8hE1 GLN 340 HB3 0.21 -0.08 0.10 -0.04 2.02 2.20 1r8hE1 GLN 340 HG2 0.30 0.19 -0.14 -0.04 2.40 2.70 1r8hE1 GLN 340 HG3 0.18 0.07 0.01 -0.04 2.39 2.61 1r8hE1 GLN 340 HE21 0.16 0.08 -0.27 -0.04 6.97 6.89 1r8hE1 GLN 340 HE22 0.16 0.33 -0.08 -0.04 7.69 8.05 1r8hE1 ARG 341 H -0.08 0.33 -0.18 -0.55 8.46 7.97 1r8hE1 ARG 341 HA -0.96 0.11 0.39 -0.75 4.34 3.12 1r8hE1 ARG 341 HB2 -0.63 -0.01 0.03 -0.04 1.90 1.25 1r8hE1 ARG 341 HB3 -0.29 0.06 0.13 -0.04 1.80 1.66 1r8hE1 ARG 341 HG2 -0.38 -0.00 -0.21 -0.04 1.67 1.03 1r8hE1 ARG 341 HG3 -1.09 0.01 -0.07 -0.04 1.67 0.48 1r8hE1 ARG 341 HD2 -0.37 0.06 -0.10 -0.04 3.22 2.77 1r8hE1 ARG 341 HD3 -0.42 -0.04 -0.21 -0.04 3.22 2.51 1r8hE1 GLN 342 H -0.06 0.44 -0.24 -0.55 8.47 8.05 1r8hE1 GLN 342 HA -0.02 0.02 0.39 -0.75 4.36 3.99 1r8hE1 GLN 342 HB2 -0.02 -0.00 0.11 -0.04 2.15 2.19 1r8hE1 GLN 342 HB3 0.00 0.08 0.15 -0.04 2.02 2.21 1r8hE1 GLN 342 HG2 0.01 -0.03 0.00 -0.04 2.40 2.34 1r8hE1 GLN 342 HG3 0.01 0.00 -0.06 -0.04 2.39 2.31 1r8hE1 GLN 342 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 1r8hE1 GLN 342 HE22 0.02 -0.01 0.02 -0.04 7.69 7.67 1r8hE1 GLN 343 H 0.04 0.45 -0.11 -0.55 8.47 8.29 1r8hE1 GLN 343 HA 0.04 0.00 0.33 -0.75 4.36 3.98 1r8hE1 GLN 343 HB2 0.06 0.04 0.14 -0.04 2.15 2.34 1r8hE1 GLN 343 HB3 0.08 0.06 0.06 -0.04 2.02 2.18 1r8hE1 GLN 343 HG2 0.05 -0.02 0.00 -0.04 2.40 2.39 1r8hE1 GLN 343 HG3 0.04 0.00 0.03 -0.04 2.39 2.42 1r8hE1 GLN 343 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.92 1r8hE1 GLN 343 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 1r8hE1 PHE 344 H 0.20 0.58 -0.10 -0.55 8.34 8.47 1r8hE1 PHE 344 HA 0.03 -0.03 0.55 -0.75 4.62 4.41 1r8hE1 PHE 344 HB2 0.22 0.28 0.21 -0.04 3.15 3.82 1r8hE1 PHE 344 HB3 -0.02 0.13 0.17 -0.04 3.06 3.30 1r8hE1 PHE 344 HD2 0.26 0.10 -0.38 -0.04 7.28 7.23 1r8hE1 PHE 344 HE2 0.23 -0.01 -0.16 -0.04 7.38 7.40 1r8hE1 PHE 344 HZ 0.00 -0.04 -0.13 -0.04 7.32 7.12 1r8hE1 LEU 345 H 0.19 0.46 -0.13 -0.55 8.37 8.35 1r8hE1 LEU 345 HA 0.27 0.06 0.45 -0.75 4.35 4.38 1r8hE1 LEU 345 HB2 0.07 0.03 0.14 -0.04 1.64 1.84 1r8hE1 LEU 345 HB3 0.12 -0.04 0.01 -0.04 1.64 1.69 1r8hE1 LEU 345 HG 0.12 0.15 0.03 -0.04 1.64 1.90 1r8hE1 LEU 345 HD13 -0.06 -0.04 -0.08 -0.04 0.93 0.70 1r8hE1 LEU 345 HD23 0.34 -0.01 -0.07 -0.04 0.89 1.11 1r8hE1 ASN 346 H 0.05 0.55 -0.10 -0.55 8.53 8.48 1r8hE1 ASN 346 HA 0.02 0.00 0.51 -0.75 4.76 4.54 1r8hE1 ASN 346 HB2 0.02 0.12 0.16 -0.04 2.88 3.14 1r8hE1 ASN 346 HB3 0.02 -0.07 0.04 -0.04 2.79 2.74 1r8hE1 ASN 346 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.87 1r8hE1 ASN 346 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 1r8hE1 VAL 347 H -0.04 0.25 -0.36 -0.55 8.24 7.55 1r8hE1 VAL 347 HA -0.03 0.08 0.50 -0.75 4.13 3.94 1r8hE1 VAL 347 HB -0.12 0.09 0.14 -0.04 2.12 2.18 1r8hE1 VAL 347 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.68 1r8hE1 VAL 347 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.85 1r8hE1 VAL 348 H -0.29 0.62 0.14 -0.55 8.24 8.16 1r8hE1 VAL 348 HA -0.36 -0.00 0.45 -0.75 4.13 3.47 1r8hE1 VAL 348 HB -0.57 0.06 0.02 -0.04 2.12 1.59 1r8hE1 VAL 348 HG13 -0.18 -0.03 -0.27 -0.04 0.97 0.45 1r8hE1 VAL 348 HG23 -1.55 -0.01 0.01 -0.04 0.95 -0.64 1r8hE1 LYS 349 H -0.04 0.10 0.13 -0.55 8.42 8.06 1r8hE1 LYS 349 HA -0.02 0.15 0.64 -0.75 4.32 4.33 1r8hE1 LYS 349 HB2 0.02 -0.03 0.15 -0.04 1.87 1.97 1r8hE1 LYS 349 HB3 0.00 -0.04 -0.05 -0.04 1.79 1.66 1r8hE1 LYS 349 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.35 1r8hE1 LYS 349 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.39 1r8hE1 LYS 349 HD2 -0.02 0.12 -0.38 -0.04 1.69 1.36 1r8hE1 LYS 349 HD3 -0.00 0.05 -0.04 -0.04 1.68 1.64 1r8hE1 LYS 349 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 1r8hE1 LYS 349 HE3 -0.01 0.09 -0.06 -0.04 2.99 2.97 1r8hE1 ILE 350 H -0.05 0.22 0.10 -0.55 8.25 7.97 1r8hE1 ILE 350 HA -0.28 0.10 0.59 -0.75 4.18 3.84 1r8hE1 ILE 350 HB -0.17 -0.03 0.07 -0.04 1.89 1.73 1r8hE1 ILE 350 HG12 0.30 -0.03 -0.15 -0.04 1.49 1.56 1r8hE1 ILE 350 HG13 0.08 0.06 -0.21 -0.04 1.21 1.10 1r8hE1 ILE 350 HG23 -0.24 0.04 -0.15 -0.04 0.93 0.54 1r8hE1 ILE 350 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.70 1r8hE1 PRO 351 HA -0.10 0.10 0.44 -0.51 4.44 4.37 1r8hE1 PRO 351 HB2 -0.19 -0.09 0.01 -0.04 2.28 1.96 1r8hE1 PRO 351 HB3 -0.10 -0.00 0.07 -0.04 2.02 1.95 1r8hE1 PRO 351 HG2 -0.23 -0.00 0.06 -0.04 2.03 1.82 1r8hE1 PRO 351 HG3 -0.08 0.07 0.06 -0.04 2.03 2.04 1r8hE1 PRO 351 HD2 -0.90 0.05 0.18 -0.04 3.68 2.97 1r8hE1 PRO 351 HD3 -0.32 0.37 0.30 -0.04 3.65 3.96 1r8hE1 PRO 352 HA -0.08 0.14 0.44 -0.51 4.44 4.42 1r8hE1 PRO 352 HB2 -0.05 -0.06 0.05 -0.04 2.28 2.17 1r8hE1 PRO 352 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 1r8hE1 PRO 352 HG2 -0.04 0.00 0.09 -0.04 2.03 2.04 1r8hE1 PRO 352 HG3 -0.05 0.08 0.12 -0.04 2.03 2.14 1r8hE1 PRO 352 HD2 -0.06 0.03 0.22 -0.04 3.68 3.82 1r8hE1 PRO 352 HD3 -0.07 0.24 0.22 -0.04 3.65 4.00 1r8hE1 THR 353 H -0.08 0.04 -0.28 -0.55 8.28 7.41 1r8hE1 THR 353 HA -0.08 0.08 0.40 -0.75 4.39 4.04 1r8hE1 THR 353 HB -0.07 -0.08 0.13 -0.04 4.32 4.26 1r8hE1 THR 353 HG23 -0.05 -0.00 0.02 -0.04 1.22 1.15 1r8hE1 ILE 354 H -0.14 0.66 -0.53 -0.55 8.25 7.70 1r8hE1 ILE 354 HA -0.12 0.24 1.00 -0.75 4.18 4.54 1r8hE1 ILE 354 HB -0.33 0.09 0.05 -0.04 1.89 1.67 1r8hE1 ILE 354 HG12 -0.10 -0.03 -0.21 -0.04 1.49 1.10 1r8hE1 ILE 354 HG13 -0.15 -0.15 -0.42 -0.04 1.21 0.45 1r8hE1 ILE 354 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 1r8hE1 ILE 354 HD13 -0.31 0.01 -0.16 -0.04 0.88 0.38 1r8hE1 ARG 355 H -0.10 0.40 0.26 -0.55 8.46 8.47 1r8hE1 ARG 355 HA -0.03 0.16 0.79 -0.75 4.34 4.51 1r8hE1 ARG 355 HB2 -0.10 -0.06 0.08 -0.04 1.90 1.78 1r8hE1 ARG 355 HB3 -0.03 0.01 0.02 -0.04 1.80 1.76 1r8hE1 ARG 355 HG2 -0.07 0.11 -0.05 -0.04 1.67 1.62 1r8hE1 ARG 355 HG3 -0.14 -0.02 -0.02 -0.04 1.67 1.44 1r8hE1 ARG 355 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1r8hE1 ARG 355 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20 1r8hE1 HIS 356 H 0.21 0.25 0.22 -0.55 8.41 8.54 1r8hE1 HIS 356 HA -0.23 0.38 1.04 -0.75 4.63 5.06 1r8hE1 HIS 356 HB2 -0.66 0.01 -0.04 -0.04 3.26 2.53 1r8hE1 HIS 356 HB3 0.03 0.02 -0.34 -0.04 3.20 2.86 1r8hE1 HIS 356 HD2 0.04 0.02 -0.11 -0.04 6.97 6.87 1r8hE1 HIS 356 HE1 -0.03 -0.03 0.00 -0.04 7.75 7.65 1r8hE1 LYS 357 H -0.31 0.61 0.34 -0.55 8.42 8.50 1r8hE1 LYS 357 HA -0.23 0.11 0.84 -0.75 4.32 4.28 1r8hE1 LYS 357 HB2 -0.09 -0.00 0.06 -0.04 1.87 1.79 1r8hE1 LYS 357 HB3 -0.08 0.05 -0.03 -0.04 1.79 1.70 1r8hE1 LYS 357 HG2 -0.05 0.01 0.03 -0.04 1.46 1.41 1r8hE1 LYS 357 HG3 -0.06 0.05 -0.35 -0.04 1.46 1.06 1r8hE1 LYS 357 HD2 -0.04 -0.02 -0.15 -0.04 1.69 1.44 1r8hE1 LYS 357 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.54 1r8hE1 LYS 357 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1r8hE1 LYS 357 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1r8hE1 LEU 358 H -0.22 0.15 0.19 -0.55 8.37 7.94 1r8hE1 LEU 358 HA -0.25 0.28 1.08 -0.75 4.35 4.72 1r8hE1 LEU 358 HB2 -0.16 -0.04 0.09 -0.04 1.64 1.48 1r8hE1 LEU 358 HB3 -0.24 0.06 0.15 -0.04 1.64 1.56 1r8hE1 LEU 358 HG -0.22 -0.02 0.03 -0.04 1.64 1.39 1r8hE1 LEU 358 HD13 -0.18 0.00 -0.02 -0.04 0.93 0.70 1r8hE1 LEU 358 HD23 -0.40 -0.01 -0.17 -0.04 0.89 0.26 1r8hE1 GLY 359 H -0.25 0.57 0.30 -0.55 8.43 8.51 1r8hE1 GLY 359 HA2 -0.05 0.05 0.28 -0.51 4.01 3.78 1r8hE1 GLY 359 HA3 -0.02 0.05 0.48 -0.51 4.01 4.02 1r8hE1 PHE 360 H 0.18 0.28 0.20 -0.55 8.34 8.45 1r8hE1 PHE 360 HA 0.03 0.30 0.92 -0.75 4.62 5.12 1r8hE1 PHE 360 HB2 0.02 -0.04 -0.06 -0.04 3.15 3.03 1r8hE1 PHE 360 HB3 0.02 -0.01 -0.14 -0.04 3.06 2.90 1r8hE1 PHE 360 HD2 0.01 -0.02 -0.46 -0.04 7.28 6.77 1r8hE1 PHE 360 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 1r8hE1 PHE 360 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.20 1r8hE1 MET 361 H 0.17 0.65 0.25 -0.55 8.47 8.99 1r8hE1 MET 361 HA 0.12 0.10 0.42 -0.75 4.52 4.41 1r8hE1 MET 361 HB2 0.06 -0.00 0.07 -0.04 2.15 2.24 1r8hE1 MET 361 HB3 0.08 0.05 -0.01 -0.04 2.03 2.11 1r8hE1 MET 361 HG2 0.06 0.03 -0.07 -0.04 2.63 2.61 1r8hE1 MET 361 HG3 0.05 0.06 -0.25 -0.04 2.56 2.38 1r8hE1 MET 361 HE3 -0.03 0.00 -0.13 -0.04 2.10 1.90 1r8hE1 SER 362 H 0.08 0.14 0.11 -0.55 8.46 8.24 1r8hE1 SER 362 HA 0.07 0.19 0.57 -0.75 4.49 4.57 1r8hE1 SER 362 HB2 0.10 -0.05 0.14 -0.04 3.95 4.10 1r8hE1 SER 362 HB3 0.10 0.02 0.14 -0.04 3.93 4.15 1r8hE1 MET 363 H 0.08 0.61 0.33 -0.55 8.47 8.94 1r8hE1 MET 363 HA 0.06 0.06 0.51 -0.75 4.52 4.39 1r8hE1 MET 363 HB2 0.07 -0.03 -0.16 -0.04 2.15 2.00 1r8hE1 MET 363 HB3 0.07 0.04 0.01 -0.04 2.03 2.11 1r8hE1 MET 363 HG2 0.05 -0.01 -0.06 -0.04 2.63 2.57 1r8hE1 MET 363 HG3 0.06 -0.04 0.02 -0.04 2.56 2.56 1r8hE1 MET 363 HE3 0.07 -0.00 -0.07 -0.04 2.10 2.06 1r8hE1 HIS 364 H 0.16 0.08 -0.17 -0.55 8.41 7.93 1r8hE1 HIS 364 HA 0.01 0.10 0.42 -0.75 4.63 4.40 1r8hE1 HIS 364 HB2 0.01 0.00 0.08 -0.04 3.26 3.31 1r8hE1 HIS 364 HB3 0.01 -0.08 0.01 -0.04 3.20 3.09 1r8hE1 HIS 364 HD2 0.00 -0.04 -0.10 -0.04 6.97 6.79 1r8hE1 HIS 364 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 1r8hE1 LEU 365 H 0.04 0.34 -0.47 -0.55 8.37 7.73 1r8hE1 LEU 365 HA -0.18 0.04 0.39 -0.75 4.35 3.84 1r8hE1 LEU 365 HB2 -0.01 0.11 -0.01 -0.04 1.64 1.69 1r8hE1 LEU 365 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.53 1r8hE1 LEU 365 HG 0.06 -0.09 0.02 -0.04 1.64 1.58 1r8hE1 LEU 365 HD13 0.04 -0.02 0.04 -0.04 0.93 0.94 1r8hE1 LEU 365 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1r8hE1 LEU 366 H -0.02 0.39 -0.39 -0.55 8.37 7.80 1r8hE1 LEU 366 HA -0.05 0.07 0.22 -0.75 4.35 3.84 1r8hE1 LEU 366 HB2 -0.00 0.11 0.07 -0.04 1.64 1.78 1r8hE1 LEU 366 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 1r8hE1 LEU 366 HG 0.01 0.06 0.02 -0.04 1.64 1.69 1r8hE1 LEU 366 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1r8hE1 LEU 366 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.65