============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 9 1.000 -0.005 42.314 51.388 -99.200 -91.000 TYR 13 0.840 12.304 33.638 50.190 -99.200 -91.000 TYR 42 0.840 -7.486 46.176 38.137 -99.200 -91.000 HIS 46 0.900 3.450 46.514 39.052 -99.200 -91.000 TYR 69 0.840 -14.297 39.131 52.209 -99.200 -91.000 TYR 70 0.840 -9.784 41.160 45.179 -99.200 -91.000 PHE 74 1.000 -2.202 36.717 42.033 -99.200 -91.000 PHE 76 1.000 5.518 38.126 42.320 -99.200 -91.000 PHE 80 1.000 20.544 31.435 49.600 -99.200 -91.000 TYR 95 0.840 -13.002 47.024 33.956 -99.200 -91.000 PHE 108 1.000 7.956 50.288 49.745 -99.200 -91.000 TYR 111 0.840 17.063 47.712 50.466 -99.200 -91.000 HIS 120 0.900 2.419 40.781 55.852 -99.200 -91.000 TRP 121 1.040 10.612 41.665 53.416 -99.200 -91.000 TRP6 121 1.020 9.678 40.880 51.393 -99.200 -91.000 TRP 135 1.040 -6.903 43.120 57.977 -99.200 -91.000 TRP6 135 1.020 -8.229 43.718 56.132 -99.200 -91.000 HIS 136 0.900 0.587 45.345 55.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uovA1 LEU 270 HA -0.00 -0.04 0.17 -0.75 4.35 3.72 1uovA1 LEU 270 HB2 0.00 -0.00 0.04 -0.04 1.64 1.64 1uovA1 LEU 270 HB3 -0.00 0.02 0.17 -0.04 1.64 1.79 1uovA1 LEU 270 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 1uovA1 LEU 270 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1uovA1 LEU 270 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1uovA1 GLU 271 H 0.01 0.17 0.16 -0.55 8.60 8.39 1uovA1 GLU 271 HA 0.01 0.24 0.84 -0.75 4.29 4.62 1uovA1 GLU 271 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 1uovA1 GLU 271 HB3 0.01 0.00 0.18 -0.04 1.99 2.14 1uovA1 GLU 271 HG2 0.01 -0.14 0.08 -0.04 2.34 2.26 1uovA1 GLU 271 HG3 0.01 0.05 0.07 -0.04 2.34 2.43 1uovA1 LYS 272 H 0.01 0.05 -0.03 -0.55 8.42 7.90 1uovA1 LYS 272 HA 0.01 -0.02 0.26 -0.75 4.32 3.81 1uovA1 LYS 272 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.78 1uovA1 LYS 272 HB3 0.01 0.04 -0.61 -0.04 1.79 1.18 1uovA1 LYS 272 HG2 0.01 0.12 0.07 -0.04 1.46 1.62 1uovA1 LYS 272 HG3 0.01 -0.02 0.17 -0.04 1.46 1.58 1uovA1 LYS 272 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1uovA1 LYS 272 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1uovA1 LYS 272 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1uovA1 LYS 272 HE3 0.01 0.09 -0.05 -0.04 2.99 3.00 1uovA1 LEU 273 H 0.02 0.00 -0.07 -0.55 8.37 7.78 1uovA1 LEU 273 HA 0.03 0.17 0.67 -0.75 4.35 4.45 1uovA1 LEU 273 HB2 0.04 0.04 -0.13 -0.04 1.64 1.55 1uovA1 LEU 273 HB3 0.03 -0.00 -0.17 -0.04 1.64 1.45 1uovA1 LEU 273 HG 0.02 -0.06 -0.29 -0.04 1.64 1.27 1uovA1 LEU 273 HD13 0.02 0.02 -0.22 -0.04 0.93 0.72 1uovA1 LEU 273 HD23 0.02 0.06 -0.04 -0.04 0.89 0.89 1uovA1 GLY 274 H 0.03 -0.05 0.07 -0.55 8.43 7.94 1uovA1 GLY 274 HA2 0.04 0.14 0.24 -0.51 4.01 3.92 1uovA1 GLY 274 HA3 0.07 0.16 0.69 -0.51 4.01 4.42 1uovA1 ASP 275 H 0.13 0.64 0.33 -0.55 8.40 8.95 1uovA1 ASP 275 HA 0.20 0.17 1.04 -0.75 4.63 5.28 1uovA1 ASP 275 HB2 0.07 -0.05 0.00 -0.04 2.71 2.69 1uovA1 ASP 275 HB3 0.30 0.02 -0.02 -0.04 2.70 2.96 1uovA1 ILE 276 H 0.37 0.67 0.36 -0.55 8.25 9.10 1uovA1 ILE 276 HA 0.23 0.21 1.04 -0.75 4.18 4.90 1uovA1 ILE 276 HB 0.18 -0.00 -0.17 -0.04 1.89 1.86 1uovA1 ILE 276 HG12 0.29 -0.04 -0.22 -0.04 1.49 1.48 1uovA1 ILE 276 HG13 0.15 0.09 -0.07 -0.04 1.21 1.35 1uovA1 ILE 276 HG23 0.30 0.01 -0.12 -0.04 0.93 1.08 1uovA1 ILE 276 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.73 1uovA1 CYS 277 H -0.31 0.82 0.40 -0.55 8.50 8.86 1uovA1 CYS 277 HA -0.66 0.30 1.01 -0.75 4.58 4.48 1uovA1 CYS 277 HB2 -3.49 -0.02 -0.06 -0.04 2.97 -0.64 1uovA1 CYS 277 HB3 -0.94 -0.10 0.17 -0.04 2.97 2.05 1uovA1 PHE 278 H -0.42 0.58 0.32 -0.55 8.34 8.27 1uovA1 PHE 278 HA -0.03 0.09 0.81 -0.75 4.62 4.73 1uovA1 PHE 278 HB2 0.05 0.13 0.03 -0.04 3.15 3.32 1uovA1 PHE 278 HB3 0.00 -0.09 -0.02 -0.04 3.06 2.92 1uovA1 PHE 278 HD2 0.04 0.02 -0.38 -0.04 7.28 6.92 1uovA1 PHE 278 HE2 -0.15 -0.02 -0.17 -0.04 7.38 7.00 1uovA1 PHE 278 HZ -0.44 -0.03 -0.17 -0.04 7.32 6.63 1uovA1 SER 279 H 0.22 0.46 0.33 -0.55 8.46 8.91 1uovA1 SER 279 HA 0.23 0.41 1.27 -0.75 4.49 5.64 1uovA1 SER 279 HB2 0.11 0.03 -0.19 -0.04 3.95 3.85 1uovA1 SER 279 HB3 0.08 -0.06 -0.09 -0.04 3.93 3.81 1uovA1 LEU 280 H 0.23 0.63 0.37 -0.55 8.37 9.06 1uovA1 LEU 280 HA 0.14 0.32 0.99 -0.75 4.35 5.04 1uovA1 LEU 280 HB2 -0.01 0.04 0.08 -0.04 1.64 1.71 1uovA1 LEU 280 HB3 -0.03 -0.00 -0.05 -0.04 1.64 1.52 1uovA1 LEU 280 HG -0.08 -0.03 -0.32 -0.04 1.64 1.16 1uovA1 LEU 280 HD13 -0.20 -0.00 -0.18 -0.04 0.93 0.50 1uovA1 LEU 280 HD23 0.21 0.02 -0.09 -0.04 0.89 1.00 1uovA1 ARG 281 H 0.08 0.48 0.28 -0.55 8.46 8.74 1uovA1 ARG 281 HA 0.03 0.31 0.72 -0.75 4.34 4.65 1uovA1 ARG 281 HB2 0.05 -0.03 -0.30 -0.04 1.90 1.57 1uovA1 ARG 281 HB3 0.05 -0.10 -0.03 -0.04 1.80 1.68 1uovA1 ARG 281 HG2 0.00 -0.07 -0.33 -0.04 1.67 1.23 1uovA1 ARG 281 HG3 0.01 0.11 -0.62 -0.04 1.67 1.13 1uovA1 ARG 281 HD2 0.01 0.09 -0.20 -0.04 3.22 3.08 1uovA1 ARG 281 HD3 0.02 -0.09 -0.17 -0.04 3.22 2.94 1uovA1 TYR 282 H 0.05 0.35 0.14 -0.55 8.29 8.29 1uovA1 TYR 282 HA -0.03 0.33 1.01 -0.75 4.56 5.12 1uovA1 TYR 282 HB2 -0.20 -0.00 -0.14 -0.04 3.06 2.67 1uovA1 TYR 282 HB3 -0.14 0.08 -0.03 -0.04 2.98 2.85 1uovA1 TYR 282 HD2 -0.03 0.04 -0.18 -0.04 7.15 6.94 1uovA1 TYR 282 HE2 0.07 0.03 -0.19 -0.04 6.85 6.71 1uovA1 VAL 283 H -0.52 0.61 0.16 -0.55 8.24 7.94 1uovA1 VAL 283 HA -0.23 0.18 0.94 -0.75 4.13 4.26 1uovA1 VAL 283 HB -0.18 -0.06 0.23 -0.04 2.12 2.07 1uovA1 VAL 283 HG13 -0.11 -0.05 0.00 -0.04 0.97 0.77 1uovA1 VAL 283 HG23 -0.08 0.04 -0.09 -0.04 0.95 0.78 1uovA1 PRO 284 HA -0.24 0.07 0.45 -0.51 4.44 4.22 1uovA1 PRO 284 HB2 -0.12 0.02 0.09 -0.04 2.28 2.23 1uovA1 PRO 284 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 1uovA1 PRO 284 HG2 -0.03 0.12 0.10 -0.04 2.03 2.18 1uovA1 PRO 284 HG3 0.12 0.09 0.03 -0.04 2.03 2.23 1uovA1 PRO 284 HD2 -0.13 0.09 0.23 -0.04 3.68 3.83 1uovA1 PRO 284 HD3 -0.19 0.35 0.10 -0.04 3.65 3.87 1uovA1 THR 285 H -0.11 0.14 -0.08 -0.55 8.28 7.68 1uovA1 THR 285 HA -0.02 0.08 0.36 -0.75 4.39 4.06 1uovA1 THR 285 HB -0.06 -0.04 0.10 -0.04 4.32 4.28 1uovA1 THR 285 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 1uovA1 ALA 286 H -0.08 0.04 -0.22 -0.55 8.40 7.59 1uovA1 ALA 286 HA 0.00 0.14 0.49 -0.75 4.34 4.21 1uovA1 ALA 286 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 1uovA1 GLY 287 H -0.07 0.23 -0.34 -0.55 8.43 7.69 1uovA1 GLY 287 HA2 0.08 0.06 0.31 -0.51 4.01 3.95 1uovA1 GLY 287 HA3 0.11 -0.04 0.40 -0.51 4.01 3.97 1uovA1 LYS 288 H -0.20 0.25 0.02 -0.55 8.42 7.94 1uovA1 LYS 288 HA 0.09 0.32 0.93 -0.75 4.32 4.90 1uovA1 LYS 288 HB2 -0.01 0.04 -0.12 -0.04 1.87 1.74 1uovA1 LYS 288 HB3 -0.05 -0.11 0.10 -0.04 1.79 1.68 1uovA1 LYS 288 HG2 0.03 -0.02 -0.36 -0.04 1.46 1.07 1uovA1 LYS 288 HG3 0.03 0.06 -0.10 -0.04 1.46 1.41 1uovA1 LYS 288 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.55 1uovA1 LYS 288 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.49 1uovA1 LYS 288 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 1uovA1 LYS 288 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1uovA1 LEU 289 H 0.22 0.75 0.33 -0.55 8.37 9.11 1uovA1 LEU 289 HA 0.28 0.28 1.00 -0.75 4.35 5.16 1uovA1 LEU 289 HB2 0.34 -0.00 -0.07 -0.04 1.64 1.87 1uovA1 LEU 289 HB3 0.33 -0.03 0.09 -0.04 1.64 1.99 1uovA1 LEU 289 HG 0.30 -0.04 -0.33 -0.04 1.64 1.53 1uovA1 LEU 289 HD13 0.08 0.04 -0.09 -0.04 0.93 0.92 1uovA1 LEU 289 HD23 0.18 -0.01 -0.15 -0.04 0.89 0.87 1uovA1 THR 290 H 0.14 0.71 0.33 -0.55 8.28 8.91 1uovA1 THR 290 HA 0.12 0.28 1.10 -0.75 4.39 5.14 1uovA1 THR 290 HB 0.07 -0.03 0.04 -0.04 4.32 4.35 1uovA1 THR 290 HG23 0.04 -0.00 -0.22 -0.04 1.22 0.99 1uovA1 VAL 291 H 0.17 0.70 0.33 -0.55 8.24 8.90 1uovA1 VAL 291 HA 0.17 0.41 0.99 -0.75 4.13 4.94 1uovA1 VAL 291 HB 0.23 -0.05 0.05 -0.04 2.12 2.30 1uovA1 VAL 291 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 1uovA1 VAL 291 HG23 0.22 0.00 -0.22 -0.04 0.95 0.91 1uovA1 VAL 292 H 0.17 0.45 0.17 -0.55 8.24 8.48 1uovA1 VAL 292 HA 0.11 0.31 1.06 -0.75 4.13 4.86 1uovA1 VAL 292 HB 0.09 -0.12 0.05 -0.04 2.12 2.10 1uovA1 VAL 292 HG13 0.05 0.00 -0.41 -0.04 0.97 0.58 1uovA1 VAL 292 HG23 0.04 0.00 -0.22 -0.04 0.95 0.73 1uovA1 ILE 293 H 0.20 0.61 0.20 -0.55 8.25 8.71 1uovA1 ILE 293 HA 0.14 0.09 0.74 -0.75 4.18 4.40 1uovA1 ILE 293 HB 0.12 -0.02 0.17 -0.04 1.89 2.12 1uovA1 ILE 293 HG12 0.17 0.08 -0.08 -0.04 1.49 1.61 1uovA1 ILE 293 HG13 -0.10 -0.01 -0.11 -0.04 1.21 0.94 1uovA1 ILE 293 HG23 -0.13 -0.01 -0.18 -0.04 0.93 0.56 1uovA1 ILE 293 HD13 -0.12 0.00 -0.19 -0.04 0.88 0.54 1uovA1 LEU 294 H 0.07 0.61 0.41 -0.55 8.37 8.91 1uovA1 LEU 294 HA 0.09 -0.00 0.78 -0.75 4.35 4.46 1uovA1 LEU 294 HB2 -0.14 0.10 0.05 -0.04 1.64 1.61 1uovA1 LEU 294 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.53 1uovA1 LEU 294 HG 0.05 0.07 -0.19 -0.04 1.64 1.52 1uovA1 LEU 294 HD13 -0.06 -0.01 -0.22 -0.04 0.93 0.60 1uovA1 LEU 294 HD23 0.05 -0.00 -0.13 -0.04 0.89 0.76 1uovA1 GLU 295 H -0.11 0.44 0.36 -0.55 8.60 8.75 1uovA1 GLU 295 HA 0.01 0.15 0.69 -0.75 4.29 4.39 1uovA1 GLU 295 HB2 -0.91 0.21 0.14 -0.04 2.09 1.50 1uovA1 GLU 295 HB3 -0.40 -0.04 -0.34 -0.04 1.99 1.17 1uovA1 GLU 295 HG2 -0.33 0.00 -0.12 -0.04 2.34 1.85 1uovA1 GLU 295 HG3 0.07 0.03 -0.51 -0.04 2.34 1.88 1uovA1 ALA 296 H 0.05 0.68 0.28 -0.55 8.40 8.86 1uovA1 ALA 296 HA 0.29 0.13 0.89 -0.75 4.34 4.90 1uovA1 ALA 296 HB3 0.19 -0.00 0.07 -0.04 1.41 1.62 1uovA1 LYS 297 H 0.27 0.53 0.34 -0.55 8.42 9.01 1uovA1 LYS 297 HA 0.09 0.20 0.91 -0.75 4.32 4.76 1uovA1 LYS 297 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1uovA1 LYS 297 HB3 0.12 0.06 -0.15 -0.04 1.79 1.78 1uovA1 LYS 297 HG2 -0.06 -0.04 -0.10 -0.04 1.46 1.22 1uovA1 LYS 297 HG3 -0.15 -0.01 -0.22 -0.04 1.46 1.05 1uovA1 LYS 297 HD2 -0.28 0.02 -0.08 -0.04 1.69 1.30 1uovA1 LYS 297 HD3 -0.54 0.01 -0.14 -0.04 1.68 0.97 1uovA1 LYS 297 HE2 -1.84 -0.04 -0.13 -0.04 2.99 0.93 1uovA1 LYS 297 HE3 -0.57 0.00 -0.11 -0.04 2.99 2.27 1uovA1 ASN 298 H 0.03 0.16 0.17 -0.55 8.53 8.35 1uovA1 ASN 298 HA 0.01 0.04 0.32 -0.75 4.76 4.38 1uovA1 ASN 298 HB2 -0.01 0.03 -0.04 -0.04 2.88 2.82 1uovA1 ASN 298 HB3 -0.01 0.02 0.12 -0.04 2.79 2.89 1uovA1 ASN 298 HD21 -0.15 0.02 -0.10 -0.04 7.03 6.76 1uovA1 ASN 298 HD22 -0.11 -0.01 -0.17 -0.04 7.74 7.41 1uovA1 LEU 299 H 0.06 0.35 -0.10 -0.55 8.37 8.13 1uovA1 LEU 299 HA 0.05 0.24 0.47 -0.75 4.35 4.35 1uovA1 LEU 299 HB2 0.06 -0.12 0.09 -0.04 1.64 1.64 1uovA1 LEU 299 HB3 0.06 0.07 0.01 -0.04 1.64 1.74 1uovA1 LEU 299 HG 0.10 0.04 -0.18 -0.04 1.64 1.55 1uovA1 LEU 299 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.86 1uovA1 LEU 299 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.90 1uovA1 LYS 300 H 0.04 0.39 0.24 -0.55 8.42 8.54 1uovA1 LYS 300 HA 0.02 0.05 0.51 -0.75 4.32 4.14 1uovA1 LYS 300 HB2 0.02 0.07 0.25 -0.04 1.87 2.18 1uovA1 LYS 300 HB3 0.03 -0.10 0.11 -0.04 1.79 1.79 1uovA1 LYS 300 HG2 0.02 0.16 -0.20 -0.04 1.46 1.39 1uovA1 LYS 300 HG3 0.02 -0.03 0.10 -0.04 1.46 1.51 1uovA1 LYS 300 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 1uovA1 LYS 300 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 1uovA1 LYS 300 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1uovA1 LYS 300 HE3 0.01 -0.02 0.03 -0.04 2.99 2.98 1uovA1 LYS 301 H 0.02 0.11 0.14 -0.55 8.42 8.15 1uovA1 LYS 301 HA 0.03 0.02 0.39 -0.75 4.32 4.01 1uovA1 LYS 301 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 1uovA1 LYS 301 HB3 0.02 -0.07 -0.15 -0.04 1.79 1.55 1uovA1 LYS 301 HG2 0.03 0.17 0.02 -0.04 1.46 1.64 1uovA1 LYS 301 HG3 0.02 -0.03 0.06 -0.04 1.46 1.48 1uovA1 LYS 301 HD2 0.02 -0.08 0.06 -0.04 1.69 1.64 1uovA1 LYS 301 HD3 0.02 0.05 0.10 -0.04 1.68 1.80 1uovA1 LYS 301 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 1uovA1 LYS 301 HE3 0.01 -0.03 0.04 -0.04 2.99 2.96 1uovA1 MET 302 H 0.04 0.37 0.17 -0.55 8.47 8.50 1uovA1 MET 302 HA 0.02 0.22 0.88 -0.75 4.52 4.89 1uovA1 MET 302 HB2 0.04 -0.10 0.06 -0.04 2.15 2.11 1uovA1 MET 302 HB3 0.03 -0.02 0.12 -0.04 2.03 2.12 1uovA1 MET 302 HG2 0.03 0.20 -0.45 -0.04 2.63 2.38 1uovA1 MET 302 HG3 0.03 -0.08 -0.12 -0.04 2.56 2.35 1uovA1 MET 302 HE3 0.01 -0.01 -0.19 -0.04 2.10 1.87 1uovA1 ASP 303 H 0.03 0.32 0.17 -0.55 8.40 8.36 1uovA1 ASP 303 HA 0.02 0.22 0.84 -0.75 4.63 4.96 1uovA1 ASP 303 HB2 0.03 -0.04 -0.04 -0.04 2.71 2.62 1uovA1 ASP 303 HB3 0.02 -0.10 0.06 -0.04 2.70 2.65 1uovA1 VAL 304 H 0.01 0.19 0.14 -0.55 8.24 8.03 1uovA1 VAL 304 HA 0.01 0.14 0.33 -0.75 4.13 3.86 1uovA1 VAL 304 HB 0.01 -0.02 0.11 -0.04 2.12 2.19 1uovA1 VAL 304 HG13 0.01 0.02 0.03 -0.04 0.97 0.98 1uovA1 VAL 304 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1uovA1 GLY 305 H 0.02 0.00 -0.31 -0.55 8.43 7.59 1uovA1 GLY 305 HA2 0.02 0.12 0.47 -0.51 4.01 4.11 1uovA1 GLY 305 HA3 0.02 -0.03 0.25 -0.51 4.01 3.75 1uovA1 GLY 306 H 0.02 0.44 -0.30 -0.55 8.43 8.04 1uovA1 GLY 306 HA2 0.02 0.04 0.28 -0.51 4.01 3.85 1uovA1 GLY 306 HA3 0.02 0.17 0.73 -0.51 4.01 4.41 1uovA1 LEU 307 H 0.03 -0.04 -0.17 -0.55 8.37 7.64 1uovA1 LEU 307 HA 0.04 0.28 0.76 -0.75 4.35 4.67 1uovA1 LEU 307 HB2 0.04 -0.04 -0.04 -0.04 1.64 1.56 1uovA1 LEU 307 HB3 0.05 -0.10 0.01 -0.04 1.64 1.55 1uovA1 LEU 307 HG 0.03 0.01 -0.39 -0.04 1.64 1.24 1uovA1 LEU 307 HD13 0.03 0.04 -0.12 -0.04 0.93 0.84 1uovA1 LEU 307 HD23 0.03 0.04 -0.14 -0.04 0.89 0.79 1uovA1 SER 308 H 0.06 0.29 0.12 -0.55 8.46 8.39 1uovA1 SER 308 HA 0.06 0.07 0.56 -0.75 4.49 4.43 1uovA1 SER 308 HB2 0.07 0.16 -0.01 -0.04 3.95 4.12 1uovA1 SER 308 HB3 0.08 -0.04 0.06 -0.04 3.93 3.98 1uovA1 ASP 309 H 0.12 0.16 0.06 -0.55 8.40 8.19 1uovA1 ASP 309 HA 0.13 0.24 1.04 -0.75 4.63 5.28 1uovA1 ASP 309 HB2 0.27 0.11 0.30 -0.04 2.71 3.35 1uovA1 ASP 309 HB3 0.21 0.03 0.12 -0.04 2.70 3.01 1uovA1 PRO 310 HA 0.17 0.39 0.67 -0.51 4.44 5.17 1uovA1 PRO 310 HB2 0.23 -0.01 -0.08 -0.04 2.28 2.38 1uovA1 PRO 310 HB3 0.12 -0.01 0.02 -0.04 2.02 2.12 1uovA1 PRO 310 HG2 0.17 -0.06 0.07 -0.04 2.03 2.17 1uovA1 PRO 310 HG3 0.12 0.06 -0.04 -0.04 2.03 2.13 1uovA1 PRO 310 HD2 0.11 0.25 0.15 -0.04 3.68 4.15 1uovA1 PRO 310 HD3 0.11 0.08 -0.30 -0.04 3.65 3.50 1uovA1 TYR 311 H 0.04 0.52 0.43 -0.55 8.29 8.73 1uovA1 TYR 311 HA 0.16 0.19 0.52 -0.75 4.56 4.68 1uovA1 TYR 311 HB2 0.03 0.12 -0.05 -0.04 3.06 3.12 1uovA1 TYR 311 HB3 0.09 -0.04 -0.11 -0.04 2.98 2.89 1uovA1 TYR 311 HD2 0.06 0.05 -0.16 -0.04 7.15 7.06 1uovA1 TYR 311 HE2 0.08 -0.00 -0.28 -0.04 6.85 6.61 1uovA1 VAL 312 H -0.03 0.21 0.17 -0.55 8.24 8.04 1uovA1 VAL 312 HA -0.22 0.39 1.16 -0.75 4.13 4.71 1uovA1 VAL 312 HB -0.35 -0.08 0.05 -0.04 2.12 1.70 1uovA1 VAL 312 HG13 -0.19 0.02 -0.20 -0.04 0.97 0.56 1uovA1 VAL 312 HG23 -0.36 -0.01 -0.26 -0.04 0.95 0.29 1uovA1 LYS 313 H -0.17 0.56 0.37 -0.55 8.42 8.63 1uovA1 LYS 313 HA -0.17 0.28 1.15 -0.75 4.32 4.82 1uovA1 LYS 313 HB2 -0.06 -0.08 0.09 -0.04 1.87 1.78 1uovA1 LYS 313 HB3 -0.20 0.06 0.03 -0.04 1.79 1.64 1uovA1 LYS 313 HG2 0.07 0.06 -0.02 -0.04 1.46 1.53 1uovA1 LYS 313 HG3 -0.07 -0.07 -0.18 -0.04 1.46 1.11 1uovA1 LYS 313 HD2 0.17 -0.00 -0.10 -0.04 1.69 1.71 1uovA1 LYS 313 HD3 0.06 -0.04 -0.09 -0.04 1.68 1.57 1uovA1 LYS 313 HE2 0.13 -0.01 -0.07 -0.04 2.99 3.00 1uovA1 LYS 313 HE3 0.28 -0.02 -0.09 -0.04 2.99 3.12 1uovA1 ILE 314 H -0.30 0.69 0.31 -0.55 8.25 8.41 1uovA1 ILE 314 HA -0.16 0.41 1.07 -0.75 4.18 4.75 1uovA1 ILE 314 HB -0.12 -0.09 0.06 -0.04 1.89 1.69 1uovA1 ILE 314 HG12 -0.25 0.04 -0.22 -0.04 1.49 1.02 1uovA1 ILE 314 HG13 -0.39 -0.06 -0.40 -0.04 1.21 0.32 1uovA1 ILE 314 HG23 0.00 0.01 -0.18 -0.04 0.93 0.72 1uovA1 ILE 314 HD13 -0.28 -0.01 -0.18 -0.04 0.88 0.37 1uovA1 HIS 315 H -0.02 0.56 0.31 -0.55 8.41 8.71 1uovA1 HIS 315 HA -0.05 0.31 1.17 -0.75 4.63 5.31 1uovA1 HIS 315 HB2 -0.10 -0.08 0.06 -0.04 3.26 3.10 1uovA1 HIS 315 HB3 -0.09 0.06 -0.03 -0.04 3.20 3.10 1uovA1 HIS 315 HD2 -0.07 -0.02 -0.22 -0.04 6.97 6.61 1uovA1 HIS 315 HE1 -0.02 0.00 -0.08 -0.04 7.75 7.61 1uovA1 LEU 316 H -0.11 0.55 0.31 -0.55 8.37 8.57 1uovA1 LEU 316 HA -0.31 0.28 1.01 -0.75 4.35 4.57 1uovA1 LEU 316 HB2 -0.98 -0.02 0.05 -0.04 1.64 0.65 1uovA1 LEU 316 HB3 -0.18 -0.12 0.22 -0.04 1.64 1.52 1uovA1 LEU 316 HG -0.14 0.04 -0.17 -0.04 1.64 1.32 1uovA1 LEU 316 HD13 -0.25 0.04 -0.03 -0.04 0.93 0.65 1uovA1 LEU 316 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 1uovA1 MET 317 H -0.16 0.70 0.40 -0.55 8.47 8.86 1uovA1 MET 317 HA -0.09 0.28 1.14 -0.75 4.52 5.09 1uovA1 MET 317 HB2 -0.18 -0.04 -0.03 -0.04 2.15 1.86 1uovA1 MET 317 HB3 -0.15 0.01 -0.16 -0.04 2.03 1.69 1uovA1 MET 317 HG2 -0.11 0.03 -0.26 -0.04 2.63 2.24 1uovA1 MET 317 HG3 -0.11 -0.08 -0.43 -0.04 2.56 1.89 1uovA1 MET 317 HE3 -0.15 0.00 -0.47 -0.04 2.10 1.44 1uovA1 GLN 318 H -0.08 0.61 0.29 -0.55 8.47 8.75 1uovA1 GLN 318 HA -0.08 0.13 0.52 -0.75 4.36 4.17 1uovA1 GLN 318 HB2 -0.07 0.02 0.06 -0.04 2.15 2.11 1uovA1 GLN 318 HB3 -0.06 -0.03 0.07 -0.04 2.02 1.96 1uovA1 GLN 318 HG2 -0.07 -0.02 -0.09 -0.04 2.40 2.17 1uovA1 GLN 318 HG3 -0.10 0.34 0.25 -0.04 2.39 2.83 1uovA1 GLN 318 HE21 -0.08 -0.08 -0.01 -0.04 6.97 6.76 1uovA1 GLN 318 HE22 -0.11 0.20 -0.08 -0.04 7.69 7.66 1uovA1 ASN 319 H -0.05 0.23 0.13 -0.55 8.53 8.30 1uovA1 ASN 319 HA -0.03 0.10 0.35 -0.75 4.76 4.43 1uovA1 ASN 319 HB2 -0.05 -0.02 -0.02 -0.04 2.88 2.74 1uovA1 ASN 319 HB3 -0.04 0.08 -0.05 -0.04 2.79 2.74 1uovA1 ASN 319 HD21 -0.02 -0.02 0.05 -0.04 7.03 6.99 1uovA1 ASN 319 HD22 -0.03 -0.01 0.08 -0.04 7.74 7.73 1uovA1 GLY 320 H -0.09 0.03 -0.26 -0.55 8.43 7.57 1uovA1 GLY 320 HA2 -0.11 0.30 0.31 -0.51 4.01 4.00 1uovA1 GLY 320 HA3 -0.07 0.15 0.43 -0.51 4.01 4.01 1uovA1 LYS 321 H -0.07 0.47 -0.41 -0.55 8.42 7.85 1uovA1 LYS 321 HA -0.06 0.12 0.80 -0.75 4.32 4.43 1uovA1 LYS 321 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.84 1uovA1 LYS 321 HB3 -0.04 0.00 -0.05 -0.04 1.79 1.67 1uovA1 LYS 321 HG2 -0.04 0.24 -0.08 -0.04 1.46 1.54 1uovA1 LYS 321 HG3 -0.03 -0.08 -0.02 -0.04 1.46 1.29 1uovA1 LYS 321 HD2 -0.04 -0.05 -0.03 -0.04 1.69 1.53 1uovA1 LYS 321 HD3 -0.05 0.09 -0.31 -0.04 1.68 1.37 1uovA1 LYS 321 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1uovA1 LYS 321 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1uovA1 ARG 322 H -0.07 0.17 0.13 -0.55 8.46 8.14 1uovA1 ARG 322 HA -0.05 0.10 0.73 -0.75 4.34 4.36 1uovA1 ARG 322 HB2 -0.05 -0.01 0.15 -0.04 1.90 1.95 1uovA1 ARG 322 HB3 0.03 0.00 -0.04 -0.04 1.80 1.75 1uovA1 ARG 322 HG2 -0.28 -0.02 -0.07 -0.04 1.67 1.26 1uovA1 ARG 322 HG3 -0.17 0.03 -0.09 -0.04 1.67 1.40 1uovA1 ARG 322 HD2 -0.15 0.03 -0.01 -0.04 3.22 3.04 1uovA1 ARG 322 HD3 -0.19 -0.02 -0.04 -0.04 3.22 2.94 1uovA1 LEU 323 H -0.02 0.72 0.45 -0.55 8.37 8.98 1uovA1 LEU 323 HA 0.00 0.13 0.75 -0.75 4.35 4.49 1uovA1 LEU 323 HB2 -0.02 0.02 0.05 -0.04 1.64 1.65 1uovA1 LEU 323 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1uovA1 LEU 323 HG -0.04 0.09 -0.04 -0.04 1.64 1.61 1uovA1 LEU 323 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1uovA1 LEU 323 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1uovA1 LYS 324 H 0.04 0.33 0.35 -0.55 8.42 8.58 1uovA1 LYS 324 HA 0.08 0.17 0.77 -0.75 4.32 4.59 1uovA1 LYS 324 HB2 0.25 -0.10 0.04 -0.04 1.87 2.02 1uovA1 LYS 324 HB3 0.25 0.04 0.09 -0.04 1.79 2.13 1uovA1 LYS 324 HG2 0.09 -0.06 -0.46 -0.04 1.46 0.99 1uovA1 LYS 324 HG3 0.21 -0.04 -0.02 -0.04 1.46 1.57 1uovA1 LYS 324 HD2 0.09 -0.05 0.08 -0.04 1.69 1.77 1uovA1 LYS 324 HD3 0.07 0.13 0.21 -0.04 1.68 2.05 1uovA1 LYS 324 HE2 0.05 0.00 -0.03 -0.04 2.99 2.98 1uovA1 LYS 324 HE3 0.07 -0.05 0.03 -0.04 2.99 2.99 1uovA1 LYS 325 H 0.07 0.27 0.23 -0.55 8.42 8.43 1uovA1 LYS 325 HA -0.08 0.32 1.05 -0.75 4.32 4.86 1uovA1 LYS 325 HB2 -0.33 0.05 0.07 -0.04 1.87 1.62 1uovA1 LYS 325 HB3 -0.12 -0.00 -0.06 -0.04 1.79 1.56 1uovA1 LYS 325 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 1uovA1 LYS 325 HG3 -0.03 0.00 -0.04 -0.04 1.46 1.36 1uovA1 LYS 325 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1uovA1 LYS 325 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.54 1uovA1 LYS 325 HE2 0.23 -0.00 -0.08 -0.04 2.99 3.09 1uovA1 LYS 325 HE3 0.09 0.01 -0.10 -0.04 2.99 2.95 1uovA1 LYS 326 H -0.19 0.66 0.44 -0.55 8.42 8.77 1uovA1 LYS 326 HA -0.13 0.16 0.82 -0.75 4.32 4.42 1uovA1 LYS 326 HB2 -0.59 -0.06 -0.02 -0.04 1.87 1.15 1uovA1 LYS 326 HB3 -0.51 0.03 0.10 -0.04 1.79 1.36 1uovA1 LYS 326 HG2 -0.06 -0.08 -0.41 -0.04 1.46 0.87 1uovA1 LYS 326 HG3 -0.39 -0.03 -0.14 -0.04 1.46 0.86 1uovA1 LYS 326 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1uovA1 LYS 326 HD3 -0.08 0.11 0.07 -0.04 1.68 1.74 1uovA1 LYS 326 HE2 -0.29 -0.07 -0.10 -0.04 2.99 2.49 1uovA1 LYS 326 HE3 -0.88 0.07 -0.06 -0.04 2.99 2.08 1uovA1 LYS 327 H -0.16 0.28 0.22 -0.55 8.42 8.21 1uovA1 LYS 327 HA -0.25 0.21 0.71 -0.75 4.32 4.24 1uovA1 LYS 327 HB2 0.11 0.05 0.13 -0.04 1.87 2.12 1uovA1 LYS 327 HB3 -0.03 -0.02 -0.07 -0.04 1.79 1.63 1uovA1 LYS 327 HG2 -0.02 -0.09 -0.02 -0.04 1.46 1.29 1uovA1 LYS 327 HG3 0.00 0.13 -0.21 -0.04 1.46 1.34 1uovA1 LYS 327 HD2 -0.09 0.04 -0.08 -0.04 1.69 1.51 1uovA1 LYS 327 HD3 0.06 -0.03 -0.09 -0.04 1.68 1.59 1uovA1 LYS 327 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1uovA1 LYS 327 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1uovA1 THR 328 H -0.04 0.50 0.31 -0.55 8.28 8.50 1uovA1 THR 328 HA 0.30 0.10 0.73 -0.75 4.39 4.77 1uovA1 THR 328 HB 0.17 -0.02 0.17 -0.04 4.32 4.60 1uovA1 THR 328 HG23 -0.12 0.02 0.02 -0.04 1.22 1.10 1uovA1 THR 329 H 0.18 0.08 0.15 -0.55 8.28 8.15 1uovA1 THR 329 HA 0.03 0.08 0.58 -0.75 4.39 4.32 1uovA1 THR 329 HB 0.05 0.01 0.13 -0.04 4.32 4.46 1uovA1 THR 329 HG23 0.07 0.00 0.08 -0.04 1.22 1.33 1uovA1 ILE 330 H -0.02 0.11 0.13 -0.55 8.25 7.93 1uovA1 ILE 330 HA 0.21 0.24 0.68 -0.75 4.18 4.56 1uovA1 ILE 330 HB -0.18 -0.06 0.06 -0.04 1.89 1.68 1uovA1 ILE 330 HG12 -0.27 0.03 -0.12 -0.04 1.49 1.09 1uovA1 ILE 330 HG13 -0.25 -0.01 -0.15 -0.04 1.21 0.76 1uovA1 ILE 330 HG23 -0.02 0.01 -0.35 -0.04 0.93 0.52 1uovA1 ILE 330 HD13 -0.73 -0.01 -0.05 -0.04 0.88 0.05 1uovA1 LYS 331 H 0.19 0.67 0.16 -0.55 8.42 8.88 1uovA1 LYS 331 HA 0.02 0.10 0.86 -0.75 4.32 4.54 1uovA1 LYS 331 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1uovA1 LYS 331 HB3 -0.03 0.01 0.01 -0.04 1.79 1.74 1uovA1 LYS 331 HG2 -0.10 0.04 -0.14 -0.04 1.46 1.22 1uovA1 LYS 331 HG3 -0.43 -0.05 -0.05 -0.04 1.46 0.88 1uovA1 LYS 331 HD2 -0.07 -0.02 0.03 -0.04 1.69 1.59 1uovA1 LYS 331 HD3 -0.00 0.07 -0.19 -0.04 1.68 1.51 1uovA1 LYS 331 HE2 0.06 -0.08 -0.17 -0.04 2.99 2.76 1uovA1 LYS 331 HE3 -0.22 0.34 0.09 -0.04 2.99 3.16 1uovA1 LYS 332 H 0.03 0.16 0.10 -0.55 8.42 8.15 1uovA1 LYS 332 HA 0.08 0.04 0.69 -0.75 4.32 4.37 1uovA1 LYS 332 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 1uovA1 LYS 332 HB3 0.05 -0.01 0.04 -0.04 1.79 1.83 1uovA1 LYS 332 HG2 0.01 0.03 -0.07 -0.04 1.46 1.40 1uovA1 LYS 332 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 1uovA1 LYS 332 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.70 1uovA1 LYS 332 HD3 0.08 0.02 -0.18 -0.04 1.68 1.56 1uovA1 LYS 332 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.84 1uovA1 LYS 332 HE3 -0.12 0.03 -0.11 -0.04 2.99 2.75 1uovA1 ASN 333 H 0.08 0.13 0.22 -0.55 8.53 8.42 1uovA1 ASN 333 HA 0.05 -0.03 0.39 -0.75 4.76 4.42 1uovA1 ASN 333 HB2 0.04 0.12 -0.25 -0.04 2.88 2.75 1uovA1 ASN 333 HB3 0.04 -0.01 0.09 -0.04 2.79 2.87 1uovA1 ASN 333 HD21 0.04 -0.00 -0.04 -0.04 7.03 6.98 1uovA1 ASN 333 HD22 0.03 0.05 -0.09 -0.04 7.74 7.70 1uovA1 THR 334 H 0.06 0.58 0.19 -0.55 8.28 8.57 1uovA1 THR 334 HA 0.05 0.07 0.62 -0.75 4.39 4.37 1uovA1 THR 334 HB 0.04 0.23 -0.18 -0.04 4.32 4.38 1uovA1 THR 334 HG23 0.04 0.00 -0.28 -0.04 1.22 0.94 1uovA1 LEU 335 H 0.05 0.19 0.12 -0.55 8.37 8.18 1uovA1 LEU 335 HA 0.06 0.23 0.82 -0.75 4.35 4.72 1uovA1 LEU 335 HB2 0.04 -0.02 0.04 -0.04 1.64 1.67 1uovA1 LEU 335 HB3 0.05 0.05 0.14 -0.04 1.64 1.84 1uovA1 LEU 335 HG 0.04 -0.11 -0.08 -0.04 1.64 1.45 1uovA1 LEU 335 HD13 0.03 0.09 -0.00 -0.04 0.93 1.01 1uovA1 LEU 335 HD23 0.05 0.07 -0.28 -0.04 0.89 0.68 1uovA1 ASN 336 H 0.07 0.04 -0.17 -0.55 8.53 7.92 1uovA1 ASN 336 HA 0.07 0.34 0.77 -0.75 4.76 5.19 1uovA1 ASN 336 HB2 0.08 0.00 0.01 -0.04 2.88 2.92 1uovA1 ASN 336 HB3 0.10 -0.04 0.11 -0.04 2.79 2.92 1uovA1 ASN 336 HD21 0.07 -0.09 -0.05 -0.04 7.03 6.92 1uovA1 ASN 336 HD22 0.03 0.63 0.19 -0.04 7.74 8.56 1uovA1 PRO 337 HA -0.01 0.07 0.44 -0.51 4.44 4.43 1uovA1 PRO 337 HB2 -0.64 0.06 -0.17 -0.04 2.28 1.49 1uovA1 PRO 337 HB3 -0.06 0.07 -0.01 -0.04 2.02 1.97 1uovA1 PRO 337 HG2 0.20 -0.12 0.01 -0.04 2.03 2.08 1uovA1 PRO 337 HG3 0.20 0.07 -0.09 -0.04 2.03 2.17 1uovA1 PRO 337 HD2 0.09 0.19 -0.23 -0.04 3.68 3.69 1uovA1 PRO 337 HD3 0.08 0.08 -0.37 -0.04 3.65 3.40 1uovA1 TYR 338 H 0.06 0.20 0.23 -0.55 8.29 8.23 1uovA1 TYR 338 HA -0.02 0.13 1.00 -0.75 4.56 4.92 1uovA1 TYR 338 HB2 -0.05 -0.02 0.14 -0.04 3.06 3.09 1uovA1 TYR 338 HB3 -0.01 0.03 -0.01 -0.04 2.98 2.95 1uovA1 TYR 338 HD2 0.02 0.02 -0.05 -0.04 7.15 7.10 1uovA1 TYR 338 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.83 1uovA1 TYR 339 H 0.19 0.59 0.18 -0.55 8.29 8.70 1uovA1 TYR 339 HA 0.09 0.17 0.87 -0.75 4.56 4.94 1uovA1 TYR 339 HB2 0.08 0.06 -0.08 -0.04 3.06 3.08 1uovA1 TYR 339 HB3 0.10 -0.06 -0.05 -0.04 2.98 2.94 1uovA1 TYR 339 HD2 0.07 -0.02 -0.25 -0.04 7.15 6.91 1uovA1 TYR 339 HE2 0.08 0.12 -0.13 -0.04 6.85 6.88 1uovA1 ASN 340 H 0.21 0.25 0.36 -0.55 8.53 8.80 1uovA1 ASN 340 HA 0.10 0.01 0.38 -0.75 4.76 4.49 1uovA1 ASN 340 HB2 0.11 -0.05 -0.03 -0.04 2.88 2.87 1uovA1 ASN 340 HB3 0.07 0.13 0.25 -0.04 2.79 3.19 1uovA1 ASN 340 HD21 0.03 -0.03 0.00 -0.04 7.03 6.99 1uovA1 ASN 340 HD22 0.04 0.02 0.04 -0.04 7.74 7.79 1uovA1 GLU 341 H 0.13 0.41 0.08 -0.55 8.60 8.67 1uovA1 GLU 341 HA -0.09 0.16 0.89 -0.75 4.29 4.49 1uovA1 GLU 341 HB2 0.20 -0.08 0.08 -0.04 2.09 2.25 1uovA1 GLU 341 HB3 -0.12 0.05 0.01 -0.04 1.99 1.89 1uovA1 GLU 341 HG2 0.04 0.06 -0.04 -0.04 2.34 2.36 1uovA1 GLU 341 HG3 0.16 0.15 -0.46 -0.04 2.34 2.15 1uovA1 SER 342 H -0.31 0.19 0.16 -0.55 8.46 7.96 1uovA1 SER 342 HA -0.13 0.22 0.96 -0.75 4.49 4.79 1uovA1 SER 342 HB2 -0.09 -0.01 -0.06 -0.04 3.95 3.75 1uovA1 SER 342 HB3 -0.18 -0.00 0.04 -0.04 3.93 3.74 1uovA1 PHE 343 H 0.02 0.55 0.32 -0.55 8.34 8.67 1uovA1 PHE 343 HA -0.13 0.12 0.80 -0.75 4.62 4.65 1uovA1 PHE 343 HB2 -0.09 -0.01 0.02 -0.04 3.15 3.03 1uovA1 PHE 343 HB3 -0.30 0.02 0.00 -0.04 3.06 2.74 1uovA1 PHE 343 HD2 -0.08 0.07 -0.05 -0.04 7.28 7.18 1uovA1 PHE 343 HE2 -0.05 0.03 -0.10 -0.04 7.38 7.22 1uovA1 PHE 343 HZ -0.03 -0.05 -0.22 -0.04 7.32 6.98 1uovA1 SER 344 H -0.15 0.24 0.19 -0.55 8.46 8.19 1uovA1 SER 344 HA -0.01 0.33 1.07 -0.75 4.49 5.13 1uovA1 SER 344 HB2 -0.06 -0.04 -0.01 -0.04 3.95 3.81 1uovA1 SER 344 HB3 0.00 0.05 -0.05 -0.04 3.93 3.90 1uovA1 PHE 345 H 0.21 0.75 0.38 -0.55 8.34 9.13 1uovA1 PHE 345 HA 0.05 0.16 0.86 -0.75 4.62 4.93 1uovA1 PHE 345 HB2 0.09 -0.01 -0.02 -0.04 3.15 3.17 1uovA1 PHE 345 HB3 0.06 0.04 -0.04 -0.04 3.06 3.08 1uovA1 PHE 345 HD2 0.05 0.05 -0.11 -0.04 7.28 7.23 1uovA1 PHE 345 HE2 -0.01 -0.03 -0.27 -0.04 7.38 7.02 1uovA1 PHE 345 HZ -0.11 -0.01 -0.29 -0.04 7.32 6.87 1uovA1 GLU 346 H 0.20 0.18 0.12 -0.55 8.60 8.55 1uovA1 GLU 346 HA 0.13 0.36 0.95 -0.75 4.29 4.98 1uovA1 GLU 346 HB2 0.09 -0.04 0.20 -0.04 2.09 2.29 1uovA1 GLU 346 HB3 0.07 0.04 0.07 -0.04 1.99 2.13 1uovA1 GLU 346 HG2 0.05 0.08 -0.04 -0.04 2.34 2.39 1uovA1 GLU 346 HG3 0.06 -0.09 -0.14 -0.04 2.34 2.14 1uovA1 VAL 347 H 0.21 0.66 0.15 -0.55 8.24 8.71 1uovA1 VAL 347 HA 0.10 0.19 0.80 -0.75 4.13 4.46 1uovA1 VAL 347 HB 0.21 -0.06 -0.06 -0.04 2.12 2.17 1uovA1 VAL 347 HG13 0.05 0.03 -0.26 -0.04 0.97 0.75 1uovA1 VAL 347 HG23 0.12 -0.01 -0.34 -0.04 0.95 0.68 1uovA1 PRO 348 HA 0.11 0.15 0.46 -0.51 4.44 4.65 1uovA1 PRO 348 HB2 -0.14 -0.16 -0.03 -0.04 2.28 1.91 1uovA1 PRO 348 HB3 -0.05 0.10 0.10 -0.04 2.02 2.13 1uovA1 PRO 348 HG2 -0.04 0.02 0.03 -0.04 2.03 2.00 1uovA1 PRO 348 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 1uovA1 PRO 348 HD2 0.02 0.10 0.14 -0.04 3.68 3.90 1uovA1 PRO 348 HD3 0.04 0.23 0.05 -0.04 3.65 3.94 1uovA1 PHE 349 H 0.21 0.26 0.22 -0.55 8.34 8.47 1uovA1 PHE 349 HA 0.23 0.08 0.34 -0.75 4.62 4.51 1uovA1 PHE 349 HB2 0.15 0.02 0.13 -0.04 3.15 3.40 1uovA1 PHE 349 HB3 0.15 0.14 0.21 -0.04 3.06 3.51 1uovA1 PHE 349 HD2 0.05 0.08 -0.08 -0.04 7.28 7.29 1uovA1 PHE 349 HE2 0.02 0.02 -0.02 -0.04 7.38 7.37 1uovA1 PHE 349 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1uovA1 GLU 350 H -0.61 0.07 -0.27 -0.55 8.60 7.24 1uovA1 GLU 350 HA -0.09 0.11 0.40 -0.75 4.29 3.95 1uovA1 GLU 350 HB2 -0.27 0.00 -0.03 -0.04 2.09 1.75 1uovA1 GLU 350 HB3 -0.16 0.04 0.06 -0.04 1.99 1.89 1uovA1 GLU 350 HG2 -0.27 0.04 0.01 -0.04 2.34 2.08 1uovA1 GLU 350 HG3 -0.67 0.00 -0.01 -0.04 2.34 1.62 1uovA1 GLN 351 H -0.05 0.45 -0.45 -0.55 8.47 7.88 1uovA1 GLN 351 HA -0.05 0.21 0.91 -0.75 4.36 4.68 1uovA1 GLN 351 HB2 -0.01 0.11 -0.03 -0.04 2.15 2.18 1uovA1 GLN 351 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.96 1uovA1 GLN 351 HG2 -0.07 -0.12 -0.19 -0.04 2.40 1.98 1uovA1 GLN 351 HG3 -0.04 0.03 -0.04 -0.04 2.39 2.29 1uovA1 GLN 351 HE21 -0.06 0.02 -0.07 -0.04 6.97 6.82 1uovA1 GLN 351 HE22 -0.07 -0.07 -0.14 -0.04 7.69 7.37 1uovA1 ILE 352 H 0.02 0.30 -0.12 -0.55 8.25 7.90 1uovA1 ILE 352 HA 0.03 0.05 0.14 -0.75 4.18 3.64 1uovA1 ILE 352 HB -0.28 0.07 -0.08 -0.04 1.89 1.56 1uovA1 ILE 352 HG12 -1.50 -0.01 -0.11 -0.04 1.49 -0.17 1uovA1 ILE 352 HG13 -0.25 0.00 -0.10 -0.04 1.21 0.82 1uovA1 ILE 352 HG23 -0.08 0.07 -0.03 -0.04 0.93 0.85 1uovA1 ILE 352 HD13 -0.23 -0.00 -0.09 -0.04 0.88 0.52 1uovA1 GLN 353 H 0.05 0.15 -0.35 -0.55 8.47 7.77 1uovA1 GLN 353 HA 0.33 0.12 0.54 -0.75 4.36 4.59 1uovA1 GLN 353 HB2 0.06 0.04 -0.03 -0.04 2.15 2.17 1uovA1 GLN 353 HB3 0.14 -0.01 0.11 -0.04 2.02 2.22 1uovA1 GLN 353 HG2 0.14 0.01 -0.03 -0.04 2.40 2.48 1uovA1 GLN 353 HG3 0.09 -0.04 -0.04 -0.04 2.39 2.36 1uovA1 GLN 353 HE21 0.08 -0.01 -0.01 -0.04 6.97 6.99 1uovA1 GLN 353 HE22 0.11 -0.01 -0.01 -0.04 7.69 7.74 1uovA1 LYS 354 H -0.02 0.52 -0.42 -0.55 8.42 7.94 1uovA1 LYS 354 HA -0.53 0.15 0.90 -0.75 4.32 4.09 1uovA1 LYS 354 HB2 -0.16 0.08 0.09 -0.04 1.87 1.84 1uovA1 LYS 354 HB3 -0.34 -0.04 0.20 -0.04 1.79 1.56 1uovA1 LYS 354 HG2 -0.14 -0.09 -0.24 -0.04 1.46 0.94 1uovA1 LYS 354 HG3 -0.19 0.00 -0.01 -0.04 1.46 1.22 1uovA1 LYS 354 HD2 -0.83 -0.02 0.02 -0.04 1.69 0.82 1uovA1 LYS 354 HD3 -0.56 0.20 -0.20 -0.04 1.68 1.08 1uovA1 LYS 354 HE2 -0.08 -0.00 -0.06 -0.04 2.99 2.81 1uovA1 LYS 354 HE3 -0.12 -0.00 -0.04 -0.04 2.99 2.78 1uovA1 VAL 355 H -0.01 0.22 -0.07 -0.55 8.24 7.83 1uovA1 VAL 355 HA -0.09 0.28 1.17 -0.75 4.13 4.73 1uovA1 VAL 355 HB -0.09 0.05 0.14 -0.04 2.12 2.19 1uovA1 VAL 355 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1uovA1 VAL 355 HG23 0.09 -0.00 -0.11 -0.04 0.95 0.89 1uovA1 GLN 356 H -0.16 0.66 0.40 -0.55 8.47 8.83 1uovA1 GLN 356 HA -0.37 0.26 1.05 -0.75 4.36 4.55 1uovA1 GLN 356 HB2 -0.23 -0.09 -0.01 -0.04 2.15 1.78 1uovA1 GLN 356 HB3 -0.17 -0.02 -0.11 -0.04 2.02 1.69 1uovA1 GLN 356 HG2 -0.28 0.05 -0.21 -0.04 2.40 1.93 1uovA1 GLN 356 HG3 -0.11 -0.01 -0.28 -0.04 2.39 1.95 1uovA1 GLN 356 HE21 0.05 -0.09 -0.12 -0.04 6.97 6.77 1uovA1 GLN 356 HE22 0.10 0.16 -0.19 -0.04 7.69 7.72 1uovA1 VAL 357 H -0.25 0.65 0.29 -0.55 8.24 8.38 1uovA1 VAL 357 HA -0.19 0.28 1.00 -0.75 4.13 4.46 1uovA1 VAL 357 HB -0.01 -0.07 0.09 -0.04 2.12 2.08 1uovA1 VAL 357 HG13 -0.14 -0.01 -0.22 -0.04 0.97 0.56 1uovA1 VAL 357 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 1uovA1 VAL 358 H -0.10 0.75 0.34 -0.55 8.24 8.68 1uovA1 VAL 358 HA 0.02 0.19 0.94 -0.75 4.13 4.53 1uovA1 VAL 358 HB 0.02 -0.11 0.10 -0.04 2.12 2.10 1uovA1 VAL 358 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.74 1uovA1 VAL 358 HG23 -0.13 0.03 -0.19 -0.04 0.95 0.63 1uovA1 VAL 359 H -0.04 0.75 0.37 -0.55 8.24 8.77 1uovA1 VAL 359 HA -0.16 0.31 1.07 -0.75 4.13 4.61 1uovA1 VAL 359 HB -0.16 -0.05 0.07 -0.04 2.12 1.93 1uovA1 VAL 359 HG13 -0.18 -0.01 -0.20 -0.04 0.97 0.54 1uovA1 VAL 359 HG23 -0.73 0.00 -0.29 -0.04 0.95 -0.10 1uovA1 THR 360 H -0.09 0.74 0.34 -0.55 8.28 8.73 1uovA1 THR 360 HA -0.03 0.19 1.11 -0.75 4.39 4.90 1uovA1 THR 360 HB -0.05 -0.07 0.09 -0.04 4.32 4.25 1uovA1 THR 360 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.98 1uovA1 VAL 361 H -0.03 0.57 0.36 -0.55 8.24 8.59 1uovA1 VAL 361 HA -0.14 0.30 1.09 -0.75 4.13 4.63 1uovA1 VAL 361 HB 0.01 -0.08 0.14 -0.04 2.12 2.15 1uovA1 VAL 361 HG13 0.03 0.02 -0.07 -0.04 0.97 0.90 1uovA1 VAL 361 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 1uovA1 LEU 362 H -0.36 0.73 0.35 -0.55 8.37 8.54 1uovA1 LEU 362 HA -0.10 0.06 0.96 -0.75 4.35 4.51 1uovA1 LEU 362 HB2 -1.02 -0.03 -0.14 -0.04 1.64 0.42 1uovA1 LEU 362 HB3 -0.15 0.11 -0.29 -0.04 1.64 1.28 1uovA1 LEU 362 HG -0.14 -0.05 -0.36 -0.04 1.64 1.05 1uovA1 LEU 362 HD13 -0.35 0.00 -0.25 -0.04 0.93 0.30 1uovA1 LEU 362 HD23 -0.02 0.02 -0.25 -0.04 0.89 0.60 1uovA1 ASP 363 H 0.01 0.63 0.16 -0.55 8.40 8.65 1uovA1 ASP 363 HA 0.14 0.09 0.77 -0.75 4.63 4.88 1uovA1 ASP 363 HB2 0.06 -0.01 0.02 -0.04 2.71 2.74 1uovA1 ASP 363 HB3 0.05 0.06 0.14 -0.04 2.70 2.91 1uovA1 TYR 364 H 0.41 0.72 0.20 -0.55 8.29 9.06 1uovA1 TYR 364 HA 0.23 0.04 0.56 -0.75 4.56 4.63 1uovA1 TYR 364 HB2 0.12 0.00 0.04 -0.04 3.06 3.17 1uovA1 TYR 364 HB3 0.13 0.04 0.16 -0.04 2.98 3.26 1uovA1 TYR 364 HD2 -0.03 -0.02 -0.12 -0.04 7.15 6.93 1uovA1 TYR 364 HE2 -0.02 -0.01 -0.11 -0.04 6.85 6.67 1uovA1 ASP 365 H -0.29 0.30 0.13 -0.55 8.40 7.98 1uovA1 ASP 365 HA -0.31 0.05 0.60 -0.75 4.63 4.22 1uovA1 ASP 365 HB2 -0.13 0.14 -0.10 -0.04 2.71 2.58 1uovA1 ASP 365 HB3 -0.13 0.06 -0.05 -0.04 2.70 2.53 1uovA1 LYS 366 H -0.30 0.11 0.05 -0.55 8.42 7.72 1uovA1 LYS 366 HA -0.28 0.06 0.25 -0.75 4.32 3.59 1uovA1 LYS 366 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 1uovA1 LYS 366 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.75 1uovA1 LYS 366 HG2 0.01 0.01 -0.17 -0.04 1.46 1.26 1uovA1 LYS 366 HG3 0.08 0.02 0.05 -0.04 1.46 1.57 1uovA1 LYS 366 HD2 0.05 0.00 -0.02 -0.04 1.69 1.69 1uovA1 LYS 366 HD3 0.10 -0.00 -0.00 -0.04 1.68 1.73 1uovA1 LYS 366 HE2 0.04 -0.01 0.00 -0.04 2.99 2.97 1uovA1 LYS 366 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.93 1uovA1 ILE 367 H -0.11 0.08 -0.16 -0.55 8.25 7.52 1uovA1 ILE 367 HA -0.04 0.14 0.84 -0.75 4.18 4.36 1uovA1 ILE 367 HB -0.03 -0.04 0.08 -0.04 1.89 1.85 1uovA1 ILE 367 HG12 -0.01 0.05 -0.02 -0.04 1.49 1.47 1uovA1 ILE 367 HG13 -0.02 -0.07 -0.43 -0.04 1.21 0.64 1uovA1 ILE 367 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1uovA1 ILE 367 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 1uovA1 GLY 368 H -0.03 0.11 0.03 -0.55 8.43 7.99 1uovA1 GLY 368 HA2 -0.02 -0.05 0.30 -0.51 4.01 3.73 1uovA1 GLY 368 HA3 -0.03 0.18 0.59 -0.51 4.01 4.24 1uovA1 LYS 369 H -0.01 0.06 0.11 -0.55 8.42 8.03 1uovA1 LYS 369 HA 0.01 0.02 0.41 -0.75 4.32 4.01 1uovA1 LYS 369 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1uovA1 LYS 369 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 1uovA1 LYS 369 HG2 0.02 0.09 -0.47 -0.04 1.46 1.06 1uovA1 LYS 369 HG3 0.02 0.00 -0.01 -0.04 1.46 1.42 1uovA1 LYS 369 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1uovA1 LYS 369 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 1uovA1 LYS 369 HE2 0.01 0.08 -0.06 -0.04 2.99 2.98 1uovA1 LYS 369 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1uovA1 ASN 370 H 0.05 0.10 0.15 -0.55 8.53 8.29 1uovA1 ASN 370 HA 0.04 0.21 0.84 -0.75 4.76 5.09 1uovA1 ASN 370 HB2 0.19 -0.08 0.11 -0.04 2.88 3.06 1uovA1 ASN 370 HB3 0.24 0.06 -0.13 -0.04 2.79 2.93 1uovA1 ASN 370 HD21 0.20 0.03 -0.02 -0.04 7.03 7.20 1uovA1 ASN 370 HD22 0.40 -0.03 -0.06 -0.04 7.74 8.01 1uovA1 ASP 371 H 0.02 0.24 0.13 -0.55 8.40 8.25 1uovA1 ASP 371 HA 0.01 0.03 0.48 -0.75 4.63 4.40 1uovA1 ASP 371 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 1uovA1 ASP 371 HB3 0.01 0.09 0.01 -0.04 2.70 2.76 1uovA1 ALA 372 H -0.01 0.09 0.15 -0.55 8.40 8.09 1uovA1 ALA 372 HA -0.05 0.10 0.76 -0.75 4.34 4.39 1uovA1 ALA 372 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 1uovA1 ILE 373 H -0.02 0.59 0.40 -0.55 8.25 8.67 1uovA1 ILE 373 HA 0.01 0.10 0.69 -0.75 4.18 4.23 1uovA1 ILE 373 HB 0.01 0.01 0.10 -0.04 1.89 1.96 1uovA1 ILE 373 HG12 0.02 0.05 -0.07 -0.04 1.49 1.45 1uovA1 ILE 373 HG13 0.01 -0.08 -0.15 -0.04 1.21 0.95 1uovA1 ILE 373 HG23 0.03 -0.03 -0.02 -0.04 0.93 0.87 1uovA1 ILE 373 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 1uovA1 GLY 374 H -0.00 0.42 0.30 -0.55 8.43 8.61 1uovA1 GLY 374 HA2 0.02 0.04 0.39 -0.51 4.01 3.95 1uovA1 GLY 374 HA3 0.03 0.01 0.16 -0.51 4.01 3.69 1uovA1 LYS 375 H 0.03 0.63 0.40 -0.55 8.42 8.93 1uovA1 LYS 375 HA 0.03 0.24 0.88 -0.75 4.32 4.71 1uovA1 LYS 375 HB2 0.02 0.11 0.05 -0.04 1.87 2.01 1uovA1 LYS 375 HB3 0.00 -0.04 -0.17 -0.04 1.79 1.54 1uovA1 LYS 375 HG2 0.02 0.01 -0.12 -0.04 1.46 1.33 1uovA1 LYS 375 HG3 0.05 0.02 -0.27 -0.04 1.46 1.21 1uovA1 LYS 375 HD2 -0.01 -0.04 -0.12 -0.04 1.69 1.47 1uovA1 LYS 375 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 1uovA1 LYS 375 HE2 -0.02 0.03 -0.20 -0.04 2.99 2.76 1uovA1 LYS 375 HE3 -0.01 0.02 -0.18 -0.04 2.99 2.78 1uovA1 VAL 376 H 0.04 0.64 0.40 -0.55 8.24 8.78 1uovA1 VAL 376 HA 0.06 0.09 0.61 -0.75 4.13 4.14 1uovA1 VAL 376 HB 0.00 0.02 0.09 -0.04 2.12 2.19 1uovA1 VAL 376 HG13 0.11 -0.06 -0.17 -0.04 0.97 0.82 1uovA1 VAL 376 HG23 0.09 -0.00 -0.14 -0.04 0.95 0.86 1uovA1 PHE 377 H -0.11 0.22 0.19 -0.55 8.34 8.09 1uovA1 PHE 377 HA -0.10 0.27 0.73 -0.75 4.62 4.76 1uovA1 PHE 377 HB2 -0.15 0.09 -0.07 -0.04 3.15 2.99 1uovA1 PHE 377 HB3 -0.09 -0.06 -0.11 -0.04 3.06 2.75 1uovA1 PHE 377 HD2 -0.14 -0.01 -0.31 -0.04 7.28 6.78 1uovA1 PHE 377 HE2 -0.12 0.11 -0.32 -0.04 7.38 7.01 1uovA1 PHE 377 HZ -0.11 0.17 -0.28 -0.04 7.32 7.06 1uovA1 VAL 378 H -0.01 0.65 0.31 -0.55 8.24 8.64 1uovA1 VAL 378 HA -0.21 0.09 0.77 -0.75 4.13 4.03 1uovA1 VAL 378 HB 0.20 -0.00 0.10 -0.04 2.12 2.37 1uovA1 VAL 378 HG13 0.08 -0.02 -0.09 -0.04 0.97 0.89 1uovA1 VAL 378 HG23 0.13 0.02 -0.04 -0.04 0.95 1.03 1uovA1 GLY 379 H -0.49 0.13 0.10 -0.55 8.43 7.63 1uovA1 GLY 379 HA2 -2.98 0.02 0.29 -0.51 4.01 0.82 1uovA1 GLY 379 HA3 -1.31 0.32 1.01 -0.51 4.01 3.51 1uovA1 TYR 380 H -0.25 0.64 0.14 -0.55 8.29 8.27 1uovA1 TYR 380 HA -0.09 -0.01 0.42 -0.75 4.56 4.12 1uovA1 TYR 380 HB2 -0.10 0.09 -0.01 -0.04 3.06 3.00 1uovA1 TYR 380 HB3 -0.12 -0.01 -0.14 -0.04 2.98 2.66 1uovA1 TYR 380 HD2 -0.04 0.03 0.01 -0.04 7.15 7.11 1uovA1 TYR 380 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.78 1uovA1 ASN 381 H -0.36 0.11 0.21 -0.55 8.53 7.94 1uovA1 ASN 381 HA -0.24 -0.02 0.33 -0.75 4.76 4.07 1uovA1 ASN 381 HB2 -0.03 0.26 0.05 -0.04 2.88 3.12 1uovA1 ASN 381 HB3 -0.04 -0.02 0.13 -0.04 2.79 2.82 1uovA1 ASN 381 HD21 -0.13 -0.04 -0.08 -0.04 7.03 6.74 1uovA1 ASN 381 HD22 -0.11 0.11 -0.13 -0.04 7.74 7.57 1uovA1 SER 382 H -0.10 0.48 -0.46 -0.55 8.46 7.84 1uovA1 SER 382 HA -0.49 0.12 0.64 -0.75 4.49 4.00 1uovA1 SER 382 HB2 -0.38 -0.08 0.05 -0.04 3.95 3.51 1uovA1 SER 382 HB3 -0.45 0.02 -0.24 -0.04 3.93 3.23 1uovA1 THR 383 H -0.22 0.18 0.22 -0.55 8.28 7.91 1uovA1 THR 383 HA -0.05 0.22 0.81 -0.75 4.39 4.62 1uovA1 THR 383 HB -0.04 -0.07 0.15 -0.04 4.32 4.32 1uovA1 THR 383 HG23 -0.05 0.07 -0.19 -0.04 1.22 1.00 1uovA1 GLY 384 H -0.01 0.21 0.17 -0.55 8.43 8.25 1uovA1 GLY 384 HA2 -0.00 0.12 0.38 -0.51 4.01 4.00 1uovA1 GLY 384 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 1uovA1 ALA 385 H 0.01 0.18 0.25 -0.55 8.40 8.29 1uovA1 ALA 385 HA 0.02 0.07 0.47 -0.75 4.34 4.14 1uovA1 ALA 385 HB3 -0.04 0.04 0.17 -0.04 1.41 1.54 1uovA1 GLU 386 H 0.05 0.27 -0.08 -0.55 8.60 8.30 1uovA1 GLU 386 HA 0.32 0.09 0.55 -0.75 4.29 4.50 1uovA1 GLU 386 HB2 -0.12 0.08 0.29 -0.04 2.09 2.30 1uovA1 GLU 386 HB3 -0.16 0.16 0.22 -0.04 1.99 2.17 1uovA1 GLU 386 HG2 -0.14 0.04 0.15 -0.04 2.34 2.35 1uovA1 GLU 386 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.31 1uovA1 LEU 387 H 0.01 0.35 -0.40 -0.55 8.37 7.78 1uovA1 LEU 387 HA 0.10 0.04 0.40 -0.75 4.35 4.14 1uovA1 LEU 387 HB2 -0.01 0.12 -0.52 -0.04 1.64 1.19 1uovA1 LEU 387 HB3 0.03 0.04 -0.19 -0.04 1.64 1.47 1uovA1 LEU 387 HG 0.08 -0.03 -0.28 -0.04 1.64 1.37 1uovA1 LEU 387 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 1uovA1 LEU 387 HD23 0.02 0.04 -0.01 -0.04 0.89 0.89 1uovA1 ARG 388 H 0.09 0.46 -0.26 -0.55 8.46 8.20 1uovA1 ARG 388 HA 0.09 0.03 0.36 -0.75 4.34 4.06 1uovA1 ARG 388 HB2 0.04 0.00 0.06 -0.04 1.90 1.96 1uovA1 ARG 388 HB3 0.05 0.09 0.12 -0.04 1.80 2.02 1uovA1 ARG 388 HG2 0.02 0.04 -0.22 -0.04 1.67 1.46 1uovA1 ARG 388 HG3 0.04 -0.02 0.01 -0.04 1.67 1.65 1uovA1 ARG 388 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1uovA1 ARG 388 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1uovA1 HIS 389 H 0.26 0.43 -0.30 -0.55 8.41 8.25 1uovA1 HIS 389 HA 0.08 0.04 0.32 -0.75 4.63 4.32 1uovA1 HIS 389 HB2 0.20 0.14 0.14 -0.04 3.26 3.70 1uovA1 HIS 389 HB3 0.29 0.04 0.10 -0.04 3.20 3.59 1uovA1 HIS 389 HD2 0.07 -0.07 0.01 -0.04 6.97 6.93 1uovA1 HIS 389 HE1 -0.33 0.23 0.06 -0.04 7.75 7.66 1uovA1 TRP 390 H 0.42 0.45 -0.12 -0.55 7.97 8.17 1uovA1 TRP 390 HA 0.02 0.03 0.38 -0.75 4.62 4.29 1uovA1 TRP 390 HB2 0.03 -0.05 0.16 -0.04 3.23 3.32 1uovA1 TRP 390 HB3 0.04 0.12 0.14 -0.04 3.23 3.49 1uovA1 TRP 390 HD1 0.04 0.04 -0.16 -0.04 7.22 7.09 1uovA1 TRP 390 HE1 -0.00 0.06 -0.05 -0.04 10.20 10.17 1uovA1 TRP 390 HE3 -0.03 -0.03 -0.11 -0.04 7.59 7.39 1uovA1 TRP 390 HZ2 -0.10 0.35 0.06 -0.04 7.44 7.71 1uovA1 TRP 390 HZ3 -0.04 -0.02 -0.15 -0.04 7.13 6.88 1uovA1 TRP 390 HH2 -0.09 -0.02 -0.14 -0.04 7.19 6.90 1uovA1 SER 391 H 0.25 0.62 -0.16 -0.55 8.46 8.63 1uovA1 SER 391 HA 0.07 0.01 0.37 -0.75 4.49 4.18 1uovA1 SER 391 HB2 0.12 0.00 0.05 -0.04 3.95 4.08 1uovA1 SER 391 HB3 0.12 0.09 0.10 -0.04 3.93 4.19 1uovA1 ASP 392 H 0.10 0.55 -0.23 -0.55 8.40 8.28 1uovA1 ASP 392 HA 0.03 -0.01 0.37 -0.75 4.63 4.27 1uovA1 ASP 392 HB2 0.12 0.14 0.17 -0.04 2.71 3.10 1uovA1 ASP 392 HB3 0.05 -0.03 -0.03 -0.04 2.70 2.65 1uovA1 MET 393 H 0.02 0.49 -0.16 -0.55 8.47 8.27 1uovA1 MET 393 HA -0.02 0.12 0.43 -0.75 4.52 4.29 1uovA1 MET 393 HB2 -0.08 0.00 0.04 -0.04 2.15 2.07 1uovA1 MET 393 HB3 -0.40 0.16 0.12 -0.04 2.03 1.87 1uovA1 MET 393 HG2 -0.17 -0.02 -0.32 -0.04 2.63 2.08 1uovA1 MET 393 HG3 -0.07 -0.02 -0.30 -0.04 2.56 2.11 1uovA1 MET 393 HE3 -1.48 0.02 -0.13 -0.04 2.10 0.47 1uovA1 LEU 394 H -0.21 0.47 -0.21 -0.55 8.37 7.88 1uovA1 LEU 394 HA -0.11 -0.03 0.25 -0.75 4.35 3.71 1uovA1 LEU 394 HB2 -0.09 0.10 0.11 -0.04 1.64 1.72 1uovA1 LEU 394 HB3 -0.06 -0.06 -0.02 -0.04 1.64 1.46 1uovA1 LEU 394 HG -0.70 0.14 -0.01 -0.04 1.64 1.03 1uovA1 LEU 394 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.82 1uovA1 LEU 394 HD23 -0.30 -0.02 -0.09 -0.04 0.89 0.44 1uovA1 ALA 395 H -0.03 0.43 -0.28 -0.55 8.40 7.97 1uovA1 ALA 395 HA 0.00 -0.01 0.40 -0.75 4.34 3.97 1uovA1 ALA 395 HB3 0.01 -0.01 0.09 -0.04 1.41 1.47 1uovA1 ASN 396 H -0.01 0.33 -0.59 -0.55 8.53 7.71 1uovA1 ASN 396 HA -0.00 0.11 0.87 -0.75 4.76 4.99 1uovA1 ASN 396 HB2 0.00 0.12 0.19 -0.04 2.88 3.15 1uovA1 ASN 396 HB3 0.00 -0.09 0.13 -0.04 2.79 2.79 1uovA1 ASN 396 HD21 0.01 -0.12 -0.07 -0.04 7.03 6.81 1uovA1 ASN 396 HD22 0.01 0.55 0.08 -0.04 7.74 8.33 1uovA1 PRO 397 HA -0.00 0.18 0.57 -0.51 4.44 4.67 1uovA1 PRO 397 HB2 -0.04 -0.08 0.07 -0.04 2.28 2.19 1uovA1 PRO 397 HB3 -0.02 -0.02 0.20 -0.04 2.02 2.14 1uovA1 PRO 397 HG2 -0.02 -0.03 0.11 -0.04 2.03 2.05 1uovA1 PRO 397 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.06 1uovA1 PRO 397 HD2 -0.01 0.19 0.04 -0.04 3.68 3.85 1uovA1 PRO 397 HD3 -0.00 0.33 -0.11 -0.04 3.65 3.83 1uovA1 ARG 398 H -0.04 0.56 0.34 -0.55 8.46 8.76 1uovA1 ARG 398 HA -0.04 -0.08 0.30 -0.75 4.34 3.77 1uovA1 ARG 398 HB2 -0.02 0.25 0.19 -0.04 1.90 2.27 1uovA1 ARG 398 HB3 -0.03 -0.06 0.14 -0.04 1.80 1.81 1uovA1 ARG 398 HG2 -0.06 -0.09 0.03 -0.04 1.67 1.51 1uovA1 ARG 398 HG3 -0.05 -0.03 -0.31 -0.04 1.67 1.24 1uovA1 ARG 398 HD2 -0.04 -0.07 -0.01 -0.04 3.22 3.05 1uovA1 ARG 398 HD3 -0.03 0.06 -0.03 -0.04 3.22 3.18 1uovA1 ARG 399 H -0.00 0.58 -0.40 -0.55 8.46 8.09 1uovA1 ARG 399 HA 0.00 0.08 0.70 -0.75 4.34 4.37 1uovA1 ARG 399 HB2 -0.00 -0.03 0.01 -0.04 1.90 1.84 1uovA1 ARG 399 HB3 0.01 0.14 0.14 -0.04 1.80 2.04 1uovA1 ARG 399 HG2 0.01 0.15 -0.24 -0.04 1.67 1.55 1uovA1 ARG 399 HG3 0.01 -0.06 0.03 -0.04 1.67 1.60 1uovA1 ARG 399 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1uovA1 ARG 399 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1uovA1 PRO 400 HA 0.05 0.26 0.65 -0.51 4.44 4.89 1uovA1 PRO 400 HB2 0.04 -0.06 -0.13 -0.04 2.28 2.10 1uovA1 PRO 400 HB3 0.04 -0.02 -0.04 -0.04 2.02 1.96 1uovA1 PRO 400 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1uovA1 PRO 400 HG3 0.02 0.00 0.04 -0.04 2.03 2.05 1uovA1 PRO 400 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 1uovA1 PRO 400 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 1uovA1 ILE 401 H 0.10 0.60 0.34 -0.55 8.25 8.74 1uovA1 ILE 401 HA 0.03 0.14 0.91 -0.75 4.18 4.51 1uovA1 ILE 401 HB 0.20 -0.03 0.17 -0.04 1.89 2.19 1uovA1 ILE 401 HG12 0.05 0.18 -0.28 -0.04 1.49 1.40 1uovA1 ILE 401 HG13 0.06 -0.00 -0.29 -0.04 1.21 0.93 1uovA1 ILE 401 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 1uovA1 ILE 401 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 1uovA1 ALA 402 H -0.01 0.18 0.13 -0.55 8.40 8.16 1uovA1 ALA 402 HA 0.01 0.26 0.99 -0.75 4.34 4.85 1uovA1 ALA 402 HB3 -0.07 -0.02 -0.04 -0.04 1.41 1.24 1uovA1 GLN 403 H -0.28 0.60 0.33 -0.55 8.47 8.57 1uovA1 GLN 403 HA -0.26 0.03 0.58 -0.75 4.36 3.96 1uovA1 GLN 403 HB2 -0.85 0.05 -0.30 -0.04 2.15 1.02 1uovA1 GLN 403 HB3 -0.90 -0.01 -0.03 -0.04 2.02 1.04 1uovA1 GLN 403 HG2 -0.34 0.10 0.12 -0.04 2.40 2.25 1uovA1 GLN 403 HG3 -0.26 -0.01 0.12 -0.04 2.39 2.19 1uovA1 GLN 403 HE21 -0.18 0.24 0.08 -0.04 6.97 7.07 1uovA1 GLN 403 HE22 -0.73 0.32 0.01 -0.04 7.69 7.25 1uovA1 TRP 404 H 0.02 0.12 0.15 -0.55 7.97 7.71 1uovA1 TRP 404 HA -0.11 0.22 0.88 -0.75 4.62 4.86 1uovA1 TRP 404 HB2 -0.14 -0.02 0.08 -0.04 3.23 3.11 1uovA1 TRP 404 HB3 -0.09 0.00 -0.10 -0.04 3.23 3.00 1uovA1 TRP 404 HD1 -0.07 0.01 -0.03 -0.04 7.22 7.09 1uovA1 TRP 404 HE1 -0.02 0.02 -0.09 -0.04 10.20 10.07 1uovA1 TRP 404 HE3 0.00 0.02 -0.29 -0.04 7.59 7.28 1uovA1 TRP 404 HZ2 -0.02 0.02 -0.14 -0.04 7.44 7.26 1uovA1 TRP 404 HZ3 0.01 0.04 -0.47 -0.04 7.13 6.67 1uovA1 TRP 404 HH2 -0.06 0.04 -0.35 -0.04 7.19 6.77 1uovA1 HIS 405 H 0.32 0.56 0.35 -0.55 8.41 9.10 1uovA1 HIS 405 HA 0.09 0.07 0.76 -0.75 4.63 4.79 1uovA1 HIS 405 HB2 0.14 0.02 0.03 -0.04 3.26 3.41 1uovA1 HIS 405 HB3 0.12 0.04 -0.08 -0.04 3.20 3.23 1uovA1 HIS 405 HD2 -0.61 0.11 -0.17 -0.04 6.97 6.25 1uovA1 HIS 405 HE1 0.19 0.03 -0.03 -0.04 7.75 7.91 1uovA1 THR 406 H 0.12 0.12 0.14 -0.55 8.28 8.11 1uovA1 THR 406 HA 0.11 0.11 0.79 -0.75 4.39 4.65 1uovA1 THR 406 HB 0.06 -0.05 0.18 -0.04 4.32 4.47 1uovA1 THR 406 HG23 0.04 0.06 -0.01 -0.04 1.22 1.27 1uovA1 LEU 407 H 0.10 0.62 0.32 -0.55 8.37 8.88 1uovA1 LEU 407 HA 0.09 0.08 0.38 -0.75 4.35 4.16 1uovA1 LEU 407 HB2 0.07 0.01 -0.18 -0.04 1.64 1.50 1uovA1 LEU 407 HB3 0.06 -0.12 -0.20 -0.04 1.64 1.34 1uovA1 LEU 407 HG 0.13 -0.02 -0.35 -0.04 1.64 1.36 1uovA1 LEU 407 HD13 0.08 0.00 -0.35 -0.04 0.93 0.63 1uovA1 LEU 407 HD23 0.10 0.01 -0.36 -0.04 0.89 0.59 1uovA1 GLN 408 H 0.05 0.54 0.38 -0.55 8.47 8.89 1uovA1 GLN 408 HA 0.03 0.11 0.90 -0.75 4.36 4.65 1uovA1 GLN 408 HB2 0.04 0.05 -0.01 -0.04 2.15 2.19 1uovA1 GLN 408 HB3 0.04 0.10 0.15 -0.04 2.02 2.27 1uovA1 GLN 408 HG2 0.03 0.03 -0.00 -0.04 2.40 2.41 1uovA1 GLN 408 HG3 0.02 -0.05 0.14 -0.04 2.39 2.47 1uovA1 GLN 408 HE21 0.02 0.04 -0.03 -0.04 6.97 6.95 1uovA1 GLN 408 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 1uovA1 VAL 409 H 0.02 0.14 0.19 -0.55 8.24 8.04 1uovA1 VAL 409 HA 0.01 0.19 0.46 -0.75 4.13 4.04 1uovA1 VAL 409 HB 0.01 -0.05 0.10 -0.04 2.12 2.13 1uovA1 VAL 409 HG13 0.01 0.06 0.12 -0.04 0.97 1.11 1uovA1 VAL 409 HG23 0.01 -0.06 0.08 -0.04 0.95 0.94 1uovA1 GLU 410 H 0.01 0.25 0.16 -0.55 8.60 8.47 1uovA1 GLU 410 HA 0.00 0.07 0.31 -0.75 4.29 3.93 1uovA1 GLU 410 HB2 -0.02 0.04 0.02 -0.04 2.09 2.10 1uovA1 GLU 410 HB3 -0.01 0.04 0.06 -0.04 1.99 2.05 1uovA1 GLU 410 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.29 1uovA1 GLU 410 HG3 -0.01 0.04 -0.23 -0.04 2.34 2.10 1uovA1 GLU 411 H -0.00 0.09 -0.21 -0.55 8.60 7.93 1uovA1 GLU 411 HA -0.01 0.10 0.33 -0.75 4.29 3.95 1uovA1 GLU 411 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 1uovA1 GLU 411 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 1uovA1 GLU 411 HG2 -0.00 0.01 -0.05 -0.04 2.34 2.26 1uovA1 GLU 411 HG3 -0.00 0.04 -0.27 -0.04 2.34 2.06 1uovA1 GLU 412 H 0.01 0.17 -0.32 -0.55 8.60 7.91 1uovA1 GLU 412 HA 0.01 0.12 0.43 -0.75 4.29 4.10 1uovA1 GLU 412 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 1uovA1 GLU 412 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 1uovA1 GLU 412 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1uovA1 GLU 412 HG3 0.01 -0.09 -0.04 -0.04 2.34 2.17 1uovA1 VAL 413 H 0.03 0.40 -0.07 -0.55 8.24 8.05 1uovA1 VAL 413 HA 0.11 0.07 0.33 -0.75 4.13 3.88 1uovA1 VAL 413 HB 0.04 0.00 -0.05 -0.04 2.12 2.07 1uovA1 VAL 413 HG13 0.19 -0.01 -0.25 -0.04 0.97 0.87 1uovA1 VAL 413 HG23 0.07 0.05 -0.12 -0.04 0.95 0.90 1uovA1 ASP 414 H -0.01 0.65 -0.17 -0.55 8.40 8.32 1uovA1 ASP 414 HA -0.08 0.02 0.26 -0.75 4.63 4.08 1uovA1 ASP 414 HB2 -0.03 0.10 0.04 -0.04 2.71 2.77 1uovA1 ASP 414 HB3 -0.06 0.00 -0.06 -0.04 2.70 2.54 1uovA1 ALA 415 H -0.02 0.30 -0.37 -0.55 8.40 7.77 1uovA1 ALA 415 HA -0.03 0.03 0.44 -0.75 4.34 4.02 1uovA1 ALA 415 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1uovA1 MET 416 H -0.00 0.29 -0.32 -0.55 8.47 7.89 1uovA1 MET 416 HA -0.02 0.09 0.53 -0.75 4.52 4.37 1uovA1 MET 416 HB2 0.15 0.07 0.10 -0.04 2.15 2.43 1uovA1 MET 416 HB3 0.16 -0.01 -0.01 -0.04 2.03 2.14 1uovA1 MET 416 HG2 0.04 -0.01 -0.02 -0.04 2.63 2.61 1uovA1 MET 416 HG3 0.05 0.09 0.01 -0.04 2.56 2.68 1uovA1 MET 416 HE3 0.12 -0.01 -0.11 -0.04 2.10 2.06 1uovA1 LEU 417 H -0.14 0.24 -0.25 -0.55 8.37 7.67 1uovA1 LEU 417 HA -0.37 0.05 0.45 -0.75 4.35 3.73 1uovA1 LEU 417 HB2 -0.20 0.03 0.01 -0.04 1.64 1.44 1uovA1 LEU 417 HB3 -0.27 -0.09 -0.10 -0.04 1.64 1.15 1uovA1 LEU 417 HG -0.48 0.10 -0.13 -0.04 1.64 1.09 1uovA1 LEU 417 HD13 -0.20 -0.05 -0.23 -0.04 0.93 0.41 1uovA1 LEU 417 HD23 -1.05 -0.01 -0.18 -0.04 0.89 -0.39 1uovA1 ALA 418 H -0.10 0.20 -0.37 -0.55 8.40 7.59 1uovA1 ALA 418 HA -0.09 -0.04 0.04 -0.75 4.34 3.49 1uovA1 ALA 418 HB3 -0.06 -0.04 0.04 -0.04 1.41 1.31