============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 10 0.840 63.386 69.716 52.562 -99.200 -91.000 PHE 12 1.000 65.562 67.572 59.987 -99.200 -91.000 TYR 30 0.840 76.922 49.921 54.698 -99.200 -91.000 PHE 58 1.000 82.234 60.774 53.884 -99.200 -91.000 HIS 74 0.900 75.989 70.540 63.165 -99.200 -91.000 HIS 88 0.900 67.793 40.335 46.099 -99.200 -91.000 HIS 89 0.900 70.124 36.645 42.151 -99.200 -91.000 HIS 90 0.900 72.390 34.562 45.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l6oA1 ILE 252 HA -0.00 -0.00 0.41 -0.75 4.18 3.83 1l6oA1 ILE 252 HB -0.01 -0.04 0.02 -0.04 1.89 1.83 1l6oA1 ILE 252 HG12 -0.00 -0.01 0.09 -0.04 1.49 1.53 1l6oA1 ILE 252 HG13 -0.00 -0.01 0.06 -0.04 1.21 1.22 1l6oA1 ILE 252 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.64 1l6oA1 ILE 252 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1l6oA1 ILE 253 H -0.01 0.46 0.34 -0.55 8.25 8.49 1l6oA1 ILE 253 HA -0.01 0.11 0.86 -0.75 4.18 4.38 1l6oA1 ILE 253 HB -0.00 -0.04 0.04 -0.04 1.89 1.85 1l6oA1 ILE 253 HG12 -0.00 0.06 0.09 -0.04 1.49 1.60 1l6oA1 ILE 253 HG13 -0.00 0.04 -0.38 -0.04 1.21 0.83 1l6oA1 ILE 253 HG23 -0.00 0.00 -0.22 -0.04 0.93 0.67 1l6oA1 ILE 253 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1l6oA1 THR 254 H -0.01 0.24 0.14 -0.55 8.28 8.09 1l6oA1 THR 254 HA -0.02 0.28 1.10 -0.75 4.39 5.00 1l6oA1 THR 254 HB -0.02 -0.00 0.16 -0.04 4.32 4.42 1l6oA1 THR 254 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.03 1l6oA1 VAL 255 H -0.02 1.10 0.45 -0.55 8.24 9.22 1l6oA1 VAL 255 HA -0.01 0.25 0.42 -0.75 4.13 4.03 1l6oA1 VAL 255 HB -0.02 0.05 0.07 -0.04 2.12 2.18 1l6oA1 VAL 255 HG13 -0.01 0.05 -0.24 -0.04 0.97 0.72 1l6oA1 VAL 255 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.72 1l6oA1 THR 256 H -0.01 0.20 0.08 -0.55 8.28 8.00 1l6oA1 THR 256 HA -0.01 0.17 0.89 -0.75 4.39 4.69 1l6oA1 THR 256 HB -0.01 -0.07 -0.07 -0.04 4.32 4.12 1l6oA1 THR 256 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.20 1l6oA1 LEU 257 H -0.01 0.70 0.40 -0.55 8.37 8.91 1l6oA1 LEU 257 HA -0.02 0.09 0.74 -0.75 4.35 4.40 1l6oA1 LEU 257 HB2 -0.01 0.05 0.27 -0.04 1.64 1.91 1l6oA1 LEU 257 HB3 -0.03 -0.01 0.04 -0.04 1.64 1.60 1l6oA1 LEU 257 HG -0.02 -0.05 -0.29 -0.04 1.64 1.24 1l6oA1 LEU 257 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1l6oA1 LEU 257 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.60 1l6oA1 ASN 258 H 0.03 0.19 0.11 -0.55 8.53 8.31 1l6oA1 ASN 258 HA 0.02 0.24 0.84 -0.75 4.76 5.10 1l6oA1 ASN 258 HB2 0.03 0.03 0.05 -0.04 2.88 2.95 1l6oA1 ASN 258 HB3 0.10 -0.02 0.13 -0.04 2.79 2.96 1l6oA1 ASN 258 HD21 0.00 0.00 -0.03 -0.04 7.03 6.96 1l6oA1 ASN 258 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73 1l6oA1 GLU 260 HA -0.01 -0.00 0.31 -0.75 4.29 3.84 1l6oA1 GLU 260 HB2 -0.01 -0.14 -0.09 -0.04 2.09 1.80 1l6oA1 GLU 260 HB3 -0.03 0.02 -0.30 -0.04 1.99 1.64 1l6oA1 GLU 260 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.34 1l6oA1 GLU 260 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1l6oA1 LYS 261 H -0.04 0.04 -0.16 -0.55 8.42 7.70 1l6oA1 LYS 261 HA -0.15 0.16 1.11 -0.75 4.32 4.68 1l6oA1 LYS 261 HB2 -0.15 -0.05 0.11 -0.04 1.87 1.73 1l6oA1 LYS 261 HB3 -0.26 0.02 0.09 -0.04 1.79 1.59 1l6oA1 LYS 261 HG2 -0.90 0.02 -0.32 -0.04 1.46 0.22 1l6oA1 LYS 261 HG3 -0.30 -0.02 0.05 -0.04 1.46 1.15 1l6oA1 LYS 261 HD2 -0.16 -0.03 0.00 -0.04 1.69 1.47 1l6oA1 LYS 261 HD3 -0.35 0.01 -0.03 -0.04 1.68 1.26 1l6oA1 LYS 261 HE2 -0.28 0.01 -0.03 -0.04 2.99 2.64 1l6oA1 LYS 261 HE3 -0.16 -0.02 -0.00 -0.04 2.99 2.77 1l6oA1 TYR 262 H 0.07 0.37 0.34 -0.55 8.29 8.52 1l6oA1 TYR 262 HA -0.15 0.17 0.98 -0.75 4.56 4.81 1l6oA1 TYR 262 HB2 -0.12 0.10 0.11 -0.04 3.06 3.11 1l6oA1 TYR 262 HB3 -0.28 -0.10 0.12 -0.04 2.98 2.68 1l6oA1 TYR 262 HD2 -0.17 0.18 0.03 -0.04 7.15 7.15 1l6oA1 TYR 262 HE2 -0.08 -0.03 -0.09 -0.04 6.85 6.62 1l6oA1 ASN 263 H -0.08 0.11 0.14 -0.55 8.53 8.15 1l6oA1 ASN 263 HA 0.03 0.19 0.58 -0.75 4.76 4.81 1l6oA1 ASN 263 HB2 0.22 -0.04 0.02 -0.04 2.88 3.04 1l6oA1 ASN 263 HB3 0.13 -0.01 0.09 -0.04 2.79 2.96 1l6oA1 ASN 263 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.02 1l6oA1 ASN 263 HD22 0.07 -0.05 0.02 -0.04 7.74 7.74 1l6oA1 PHE 264 H -0.22 0.20 -0.01 -0.55 8.34 7.76 1l6oA1 PHE 264 HA -0.00 0.21 0.57 -0.75 4.62 4.65 1l6oA1 PHE 264 HB2 0.00 -0.13 0.09 -0.04 3.15 3.08 1l6oA1 PHE 264 HB3 -0.01 0.22 -0.10 -0.04 3.06 3.13 1l6oA1 PHE 264 HD2 0.01 -0.16 -0.27 -0.04 7.28 6.82 1l6oA1 PHE 264 HE2 0.02 0.01 -0.12 -0.04 7.38 7.25 1l6oA1 PHE 264 HZ 0.03 0.07 -0.15 -0.04 7.32 7.23 1l6oA1 LEU 265 H 0.20 0.20 0.15 -0.55 8.37 8.38 1l6oA1 LEU 265 HA -0.03 0.10 0.45 -0.75 4.35 4.11 1l6oA1 LEU 265 HB2 0.08 -0.03 -0.06 -0.04 1.64 1.59 1l6oA1 LEU 265 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 1l6oA1 LEU 265 HG 0.07 0.05 0.02 -0.04 1.64 1.74 1l6oA1 LEU 265 HD13 0.05 0.02 -0.09 -0.04 0.93 0.87 1l6oA1 LEU 265 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 1l6oA1 GLY 266 H 0.44 0.09 -0.04 -0.55 8.43 8.38 1l6oA1 GLY 266 HA2 0.35 0.10 0.27 -0.51 4.01 4.22 1l6oA1 GLY 266 HA3 0.21 0.01 0.51 -0.51 4.01 4.23 1l6oA1 ILE 267 H 0.10 0.06 0.00 -0.55 8.25 7.87 1l6oA1 ILE 267 HA 0.05 0.38 1.00 -0.75 4.18 4.86 1l6oA1 ILE 267 HB 0.04 0.11 0.05 -0.04 1.89 2.05 1l6oA1 ILE 267 HG12 0.06 -0.10 -0.06 -0.04 1.49 1.35 1l6oA1 ILE 267 HG13 0.05 0.09 -0.32 -0.04 1.21 0.98 1l6oA1 ILE 267 HG23 0.04 0.00 -0.34 -0.04 0.93 0.60 1l6oA1 ILE 267 HD13 0.05 -0.00 -0.17 -0.04 0.88 0.72 1l6oA1 SER 268 H 0.04 0.46 0.28 -0.55 8.46 8.68 1l6oA1 SER 268 HA 0.03 0.29 1.33 -0.75 4.49 5.39 1l6oA1 SER 268 HB2 0.02 0.05 0.05 -0.04 3.95 4.03 1l6oA1 SER 268 HB3 0.02 0.05 0.03 -0.04 3.93 3.99 1l6oA1 ILE 269 H 0.02 0.19 0.14 -0.55 8.25 8.06 1l6oA1 ILE 269 HA 0.05 0.37 1.10 -0.75 4.18 4.94 1l6oA1 ILE 269 HB 0.01 -0.04 0.09 -0.04 1.89 1.91 1l6oA1 ILE 269 HG12 0.03 -0.05 -0.27 -0.04 1.49 1.16 1l6oA1 ILE 269 HG13 0.02 0.00 -0.12 -0.04 1.21 1.07 1l6oA1 ILE 269 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 1l6oA1 ILE 269 HD13 0.05 0.04 -0.30 -0.04 0.88 0.63 1l6oA1 VAL 270 H 0.08 0.69 0.28 -0.55 8.24 8.75 1l6oA1 VAL 270 HA 0.04 0.10 0.97 -0.75 4.13 4.48 1l6oA1 VAL 270 HB 0.06 0.04 -0.02 -0.04 2.12 2.15 1l6oA1 VAL 270 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1l6oA1 VAL 270 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76 1l6oA1 GLY 271 H 0.04 0.13 0.14 -0.55 8.43 8.19 1l6oA1 GLY 271 HA2 0.09 0.25 0.88 -0.51 4.01 4.72 1l6oA1 GLY 271 HA3 0.03 -0.04 0.37 -0.51 4.01 3.86 1l6oA1 GLN 272 H 0.16 0.75 0.29 -0.55 8.47 9.12 1l6oA1 GLN 272 HA 0.05 0.16 1.06 -0.75 4.36 4.88 1l6oA1 GLN 272 HB2 0.20 0.06 0.02 -0.04 2.15 2.39 1l6oA1 GLN 272 HB3 0.23 0.02 0.12 -0.04 2.02 2.35 1l6oA1 GLN 272 HG2 0.07 -0.18 -0.36 -0.04 2.40 1.88 1l6oA1 GLN 272 HG3 0.03 0.00 0.02 -0.04 2.39 2.40 1l6oA1 GLN 272 HE21 0.02 0.04 -0.04 -0.04 6.97 6.94 1l6oA1 GLN 272 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1l6oA1 SER 273 H 0.03 0.41 0.20 -0.55 8.46 8.55 1l6oA1 SER 273 HA 0.03 -0.10 0.92 -0.75 4.49 4.59 1l6oA1 SER 273 HB2 0.02 0.10 -0.24 -0.04 3.95 3.78 1l6oA1 SER 273 HB3 0.01 0.03 -0.05 -0.04 3.93 3.88 1l6oA1 ASN 274 H 0.01 0.05 0.35 -0.55 8.53 8.39 1l6oA1 ASN 274 HA 0.01 0.35 0.89 -0.75 4.76 5.25 1l6oA1 ASN 274 HB2 0.02 0.15 -0.19 -0.04 2.88 2.82 1l6oA1 ASN 274 HB3 0.02 -0.32 0.09 -0.04 2.79 2.54 1l6oA1 ASN 274 HD21 0.01 0.15 0.04 -0.04 7.03 7.19 1l6oA1 ASN 274 HD22 0.01 -0.12 0.02 -0.04 7.74 7.61 1l6oA1 GLU 275 H 0.01 0.21 0.16 -0.55 8.60 8.43 1l6oA1 GLU 275 HA 0.00 0.18 0.50 -0.75 4.29 4.22 1l6oA1 GLU 275 HB2 0.01 -0.02 0.13 -0.04 2.09 2.16 1l6oA1 GLU 275 HB3 0.00 0.06 0.13 -0.04 1.99 2.14 1l6oA1 GLU 275 HG2 0.00 0.05 0.06 -0.04 2.34 2.42 1l6oA1 GLU 275 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 1l6oA1 ARG 276 H 0.01 -0.27 -0.53 -0.55 8.46 7.13 1l6oA1 ARG 276 HA 0.01 0.25 0.80 -0.75 4.34 4.65 1l6oA1 ARG 276 HB2 0.01 -0.11 0.06 -0.04 1.90 1.82 1l6oA1 ARG 276 HB3 0.01 0.05 0.01 -0.04 1.80 1.84 1l6oA1 ARG 276 HG2 0.01 -0.09 -0.18 -0.04 1.67 1.36 1l6oA1 ARG 276 HG3 0.01 0.05 -0.03 -0.04 1.67 1.66 1l6oA1 ARG 276 HD2 0.01 0.02 0.06 -0.04 3.22 3.27 1l6oA1 ARG 276 HD3 0.01 0.15 -0.04 -0.04 3.22 3.30 1l6oA1 GLY 277 H 0.01 -0.20 0.01 -0.55 8.43 7.71 1l6oA1 GLY 277 HA2 0.02 -0.61 0.63 -0.51 4.01 3.53 1l6oA1 GLY 277 HA3 0.01 0.28 0.45 -0.51 4.01 4.24 1l6oA1 ASP 278 H 0.01 0.10 -0.51 -0.55 8.40 7.46 1l6oA1 ASP 278 HA 0.01 0.14 0.79 -0.75 4.63 4.82 1l6oA1 ASP 278 HB2 0.01 0.12 0.13 -0.04 2.71 2.93 1l6oA1 ASP 278 HB3 0.01 0.02 0.04 -0.04 2.70 2.74 1l6oA1 GLY 279 H 0.04 0.01 -0.47 -0.55 8.43 7.46 1l6oA1 GLY 279 HA2 0.06 -0.03 0.32 -0.51 4.01 3.85 1l6oA1 GLY 279 HA3 0.10 -0.08 0.24 -0.51 4.01 3.76 1l6oA1 GLY 280 H 0.02 0.07 -0.13 -0.55 8.43 7.84 1l6oA1 GLY 280 HA2 -0.05 0.04 0.39 -0.51 4.01 3.88 1l6oA1 GLY 280 HA3 -0.14 0.21 0.40 -0.51 4.01 3.98 1l6oA1 ILE 281 H -0.21 0.43 0.21 -0.55 8.25 8.13 1l6oA1 ILE 281 HA 0.04 0.25 1.14 -0.75 4.18 4.85 1l6oA1 ILE 281 HB -0.02 0.00 -0.05 -0.04 1.89 1.78 1l6oA1 ILE 281 HG12 -0.09 -0.04 0.06 -0.04 1.49 1.38 1l6oA1 ILE 281 HG13 -0.03 0.17 0.11 -0.04 1.21 1.42 1l6oA1 ILE 281 HG23 -0.07 -0.03 -0.14 -0.04 0.93 0.65 1l6oA1 ILE 281 HD13 -0.17 -0.02 -0.12 -0.04 0.88 0.53 1l6oA1 TYR 282 H 0.25 0.56 0.36 -0.55 8.29 8.91 1l6oA1 TYR 282 HA 0.03 0.42 1.06 -0.75 4.56 5.31 1l6oA1 TYR 282 HB2 0.01 -0.14 -0.11 -0.04 3.06 2.77 1l6oA1 TYR 282 HB3 0.01 0.04 -0.04 -0.04 2.98 2.95 1l6oA1 TYR 282 HD2 0.01 0.16 -0.11 -0.04 7.15 7.17 1l6oA1 TYR 282 HE2 0.01 -0.04 -0.18 -0.04 6.85 6.60 1l6oA1 ILE 283 H 0.14 0.54 0.14 -0.55 8.25 8.52 1l6oA1 ILE 283 HA 0.07 0.21 0.54 -0.75 4.18 4.25 1l6oA1 ILE 283 HB 0.07 -0.06 0.11 -0.04 1.89 1.96 1l6oA1 ILE 283 HG12 0.07 0.23 -0.05 -0.04 1.49 1.70 1l6oA1 ILE 283 HG13 0.05 -0.05 -0.11 -0.04 1.21 1.06 1l6oA1 ILE 283 HG23 0.04 -0.02 -0.37 -0.04 0.93 0.54 1l6oA1 ILE 283 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 1l6oA1 GLY 284 H 0.05 0.49 0.17 -0.55 8.43 8.60 1l6oA1 GLY 284 HA2 0.02 0.09 0.64 -0.51 4.01 4.25 1l6oA1 GLY 284 HA3 0.02 -0.02 0.30 -0.51 4.01 3.80 1l6oA1 SER 285 H 0.03 0.12 0.25 -0.55 8.46 8.31 1l6oA1 SER 285 HA 0.02 0.22 0.96 -0.75 4.49 4.93 1l6oA1 SER 285 HB2 0.02 0.04 0.01 -0.04 3.95 3.97 1l6oA1 SER 285 HB3 0.01 0.08 -0.12 -0.04 3.93 3.87 1l6oA1 ILE 286 H 0.02 0.24 0.10 -0.55 8.25 8.07 1l6oA1 ILE 286 HA 0.03 0.42 0.94 -0.75 4.18 4.82 1l6oA1 ILE 286 HB 0.01 0.03 0.08 -0.04 1.89 1.98 1l6oA1 ILE 286 HG12 0.02 0.02 -0.26 -0.04 1.49 1.23 1l6oA1 ILE 286 HG13 0.02 -0.16 -0.67 -0.04 1.21 0.37 1l6oA1 ILE 286 HG23 0.00 0.02 -0.06 -0.04 0.93 0.86 1l6oA1 ILE 286 HD13 0.01 0.03 -0.33 -0.04 0.88 0.55 1l6oA1 LYS 288 HA 0.02 -0.07 0.22 -0.75 4.32 3.74 1l6oA1 LYS 288 HB2 0.03 0.03 0.20 -0.04 1.87 2.09 1l6oA1 LYS 288 HB3 0.05 -0.01 0.07 -0.04 1.79 1.85 1l6oA1 LYS 288 HG2 0.03 0.00 -0.01 -0.04 1.46 1.45 1l6oA1 LYS 288 HG3 0.04 -0.01 -0.10 -0.04 1.46 1.35 1l6oA1 LYS 288 HD2 0.02 -0.03 0.08 -0.04 1.69 1.72 1l6oA1 LYS 288 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 1l6oA1 LYS 288 HE2 0.01 0.06 -0.02 -0.04 2.99 2.99 1l6oA1 LYS 288 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1l6oA1 GLY 289 H 0.03 0.13 0.05 -0.55 8.43 8.09 1l6oA1 GLY 289 HA2 0.07 -0.01 0.42 -0.51 4.01 3.98 1l6oA1 GLY 289 HA3 0.14 0.32 1.29 -0.51 4.01 5.25 1l6oA1 GLY 290 H -0.03 0.10 -0.29 -0.55 8.43 7.67 1l6oA1 GLY 290 HA2 -0.70 0.22 0.68 -0.51 4.01 3.70 1l6oA1 GLY 290 HA3 -0.24 -0.01 0.10 -0.51 4.01 3.36 1l6oA1 ALA 291 H -0.38 0.52 0.27 -0.55 8.40 8.26 1l6oA1 ALA 291 HA -1.17 0.11 0.70 -0.75 4.34 3.22 1l6oA1 ALA 291 HB3 -0.18 -0.00 0.12 -0.04 1.41 1.30 1l6oA1 VAL 292 H -0.14 0.50 -0.01 -0.55 8.24 8.04 1l6oA1 VAL 292 HA -0.09 0.08 0.58 -0.75 4.13 3.94 1l6oA1 VAL 292 HB -0.03 0.08 0.01 -0.04 2.12 2.14 1l6oA1 VAL 292 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.68 1l6oA1 VAL 292 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.79 1l6oA1 ALA 293 H -0.08 0.12 -0.09 -0.55 8.40 7.80 1l6oA1 ALA 293 HA -0.04 0.10 0.50 -0.75 4.34 4.15 1l6oA1 ALA 293 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 1l6oA1 ALA 294 H -0.22 0.26 -0.54 -0.55 8.40 7.35 1l6oA1 ALA 294 HA -0.05 0.02 0.21 -0.75 4.34 3.77 1l6oA1 ALA 294 HB3 -0.20 0.04 0.07 -0.04 1.41 1.28 1l6oA1 ASP 295 H -0.10 0.24 -0.35 -0.55 8.40 7.64 1l6oA1 ASP 295 HA -0.03 0.21 1.09 -0.75 4.63 5.14 1l6oA1 ASP 295 HB2 -0.04 0.03 0.10 -0.04 2.71 2.75 1l6oA1 ASP 295 HB3 -0.06 0.07 0.18 -0.04 2.70 2.85 1l6oA1 GLY 296 H -0.03 0.31 -0.06 -0.55 8.43 8.10 1l6oA1 GLY 296 HA2 -0.01 0.02 0.39 -0.51 4.01 3.89 1l6oA1 GLY 296 HA3 -0.01 0.21 0.96 -0.51 4.01 4.66 1l6oA1 ARG 297 H -0.01 0.02 -0.55 -0.55 8.46 7.36 1l6oA1 ARG 297 HA -0.00 0.18 0.55 -0.75 4.34 4.31 1l6oA1 ARG 297 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.80 1l6oA1 ARG 297 HB3 -0.00 -0.03 -0.14 -0.04 1.80 1.59 1l6oA1 ARG 297 HG2 -0.00 -0.00 -0.05 -0.04 1.67 1.57 1l6oA1 ARG 297 HG3 -0.00 0.04 -0.16 -0.04 1.67 1.51 1l6oA1 ARG 297 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1l6oA1 ARG 297 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 1l6oA1 ILE 298 H -0.01 0.02 -0.05 -0.55 8.25 7.67 1l6oA1 ILE 298 HA 0.01 0.06 0.78 -0.75 4.18 4.27 1l6oA1 ILE 298 HB -0.00 -0.02 -0.06 -0.04 1.89 1.78 1l6oA1 ILE 298 HG12 0.01 0.05 -0.09 -0.04 1.49 1.41 1l6oA1 ILE 298 HG13 -0.00 -0.09 -0.16 -0.04 1.21 0.91 1l6oA1 ILE 298 HG23 0.02 -0.00 -0.24 -0.04 0.93 0.66 1l6oA1 ILE 298 HD13 -0.00 0.00 -0.13 -0.04 0.88 0.71 1l6oA1 GLU 299 H 0.02 0.17 0.12 -0.55 8.60 8.37 1l6oA1 GLU 299 HA 0.01 0.14 0.62 -0.75 4.29 4.31 1l6oA1 GLU 299 HB2 0.01 0.03 0.08 -0.04 2.09 2.18 1l6oA1 GLU 299 HB3 0.01 0.09 -0.21 -0.04 1.99 1.84 1l6oA1 GLU 299 HG2 0.02 -0.13 0.00 -0.04 2.34 2.20 1l6oA1 GLU 299 HG3 0.02 0.16 -0.18 -0.04 2.34 2.30 1l6oA1 PRO 300 HA 0.03 0.14 0.27 -0.51 4.44 4.38 1l6oA1 PRO 300 HB2 0.00 -0.02 0.06 -0.04 2.28 2.28 1l6oA1 PRO 300 HB3 0.01 0.37 0.19 -0.04 2.02 2.55 1l6oA1 PRO 300 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 1l6oA1 PRO 300 HG3 0.01 -0.07 0.10 -0.04 2.03 2.03 1l6oA1 PRO 300 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 1l6oA1 PRO 300 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 1l6oA1 GLY 301 H 0.05 0.76 0.35 -0.55 8.43 9.05 1l6oA1 GLY 301 HA2 0.01 -0.01 0.41 -0.51 4.01 3.90 1l6oA1 GLY 301 HA3 0.02 0.14 0.68 -0.51 4.01 4.34 1l6oA1 ASP 302 H 0.07 0.53 -0.35 -0.55 8.40 8.10 1l6oA1 ASP 302 HA 0.09 0.12 0.65 -0.75 4.63 4.75 1l6oA1 ASP 302 HB2 0.05 0.01 0.09 -0.04 2.71 2.82 1l6oA1 ASP 302 HB3 0.04 -0.01 0.01 -0.04 2.70 2.69 1l6oA1 LEU 304 HA 0.02 -0.13 0.28 -0.75 4.35 3.76 1l6oA1 LEU 304 HB2 0.06 0.06 0.02 -0.04 1.64 1.74 1l6oA1 LEU 304 HB3 0.26 -0.04 -0.20 -0.04 1.64 1.62 1l6oA1 LEU 304 HG 0.08 -0.02 -0.21 -0.04 1.64 1.45 1l6oA1 LEU 304 HD13 0.19 -0.01 -0.18 -0.04 0.93 0.89 1l6oA1 LEU 304 HD23 0.09 -0.01 -0.22 -0.04 0.89 0.71 1l6oA1 LEU 305 H -0.03 0.53 0.45 -0.55 8.37 8.77 1l6oA1 LEU 305 HA 0.01 0.19 0.05 -0.75 4.35 3.84 1l6oA1 LEU 305 HB2 -0.06 0.02 -0.07 -0.04 1.64 1.49 1l6oA1 LEU 305 HB3 -0.05 -0.08 -0.03 -0.04 1.64 1.44 1l6oA1 LEU 305 HG -0.03 -0.08 0.09 -0.04 1.64 1.57 1l6oA1 LEU 305 HD13 -0.02 0.00 -0.18 -0.04 0.93 0.69 1l6oA1 LEU 305 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.81 1l6oA1 GLN 306 H -0.17 0.31 0.32 -0.55 8.47 8.38 1l6oA1 GLN 306 HA -0.84 0.24 0.79 -0.75 4.36 3.80 1l6oA1 GLN 306 HB2 -0.18 0.02 -0.33 -0.04 2.15 1.62 1l6oA1 GLN 306 HB3 -0.16 -0.08 0.01 -0.04 2.02 1.75 1l6oA1 GLN 306 HG2 -0.18 -0.13 -0.49 -0.04 2.40 1.55 1l6oA1 GLN 306 HG3 -0.29 0.46 -0.22 -0.04 2.39 2.29 1l6oA1 GLN 306 HE21 -0.06 0.03 -0.13 -0.04 6.97 6.77 1l6oA1 GLN 306 HE22 -0.08 -0.24 -0.19 -0.04 7.69 7.13 1l6oA1 VAL 307 H -0.67 0.50 0.22 -0.55 8.24 7.75 1l6oA1 VAL 307 HA -0.12 0.30 1.23 -0.75 4.13 4.79 1l6oA1 VAL 307 HB -0.08 0.02 0.05 -0.04 2.12 2.07 1l6oA1 VAL 307 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 1l6oA1 VAL 307 HG23 0.10 -0.02 -0.22 -0.04 0.95 0.77 1l6oA1 ASN 308 H -0.06 0.62 0.32 -0.55 8.53 8.87 1l6oA1 ASN 308 HA -0.03 -0.03 0.36 -0.75 4.76 4.31 1l6oA1 ASN 308 HB2 -0.01 0.09 -0.00 -0.04 2.88 2.92 1l6oA1 ASN 308 HB3 -0.01 0.01 0.33 -0.04 2.79 3.08 1l6oA1 ASN 308 HD21 0.01 0.27 0.10 -0.04 7.03 7.38 1l6oA1 ASN 308 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 1l6oA1 ASP 309 H -0.07 0.04 -0.28 -0.55 8.40 7.54 1l6oA1 ASP 309 HA -0.06 -0.08 0.40 -0.75 4.63 4.14 1l6oA1 ASP 309 HB2 -0.02 0.92 0.88 -0.04 2.71 4.44 1l6oA1 ASP 309 HB3 -0.02 -0.15 0.10 -0.04 2.70 2.58 1l6oA1 ILE 310 H -0.08 0.70 -0.24 -0.55 8.25 8.08 1l6oA1 ILE 310 HA -0.03 0.04 0.69 -0.75 4.18 4.12 1l6oA1 ILE 310 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 1l6oA1 ILE 310 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.34 1l6oA1 ILE 310 HG13 -0.01 0.18 0.08 -0.04 1.21 1.42 1l6oA1 ILE 310 HG23 0.14 -0.00 -0.12 -0.04 0.93 0.91 1l6oA1 ILE 310 HD13 0.05 -0.00 -0.01 -0.04 0.88 0.88 1l6oA1 ASN 311 H -0.03 0.12 0.20 -0.55 8.53 8.28 1l6oA1 ASN 311 HA -0.22 0.22 0.83 -0.75 4.76 4.84 1l6oA1 ASN 311 HB2 -0.07 0.02 0.00 -0.04 2.88 2.80 1l6oA1 ASN 311 HB3 -0.03 0.01 0.11 -0.04 2.79 2.84 1l6oA1 ASN 311 HD21 0.02 -0.13 -0.10 -0.04 7.03 6.78 1l6oA1 ASN 311 HD22 0.01 0.05 -0.06 -0.04 7.74 7.70 1l6oA1 PHE 312 H -0.05 0.83 0.43 -0.55 8.34 9.01 1l6oA1 PHE 312 HA -0.01 0.07 0.57 -0.75 4.62 4.49 1l6oA1 PHE 312 HB2 -0.04 0.18 0.06 -0.04 3.15 3.31 1l6oA1 PHE 312 HB3 -0.03 -0.06 0.12 -0.04 3.06 3.05 1l6oA1 PHE 312 HD2 -0.02 0.14 -0.21 -0.04 7.28 7.15 1l6oA1 PHE 312 HE2 -0.01 -0.02 -0.15 -0.04 7.38 7.16 1l6oA1 PHE 312 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.18 1l6oA1 GLU 313 H 0.06 0.08 0.01 -0.55 8.60 8.21 1l6oA1 GLU 313 HA 0.05 0.14 0.37 -0.75 4.29 4.09 1l6oA1 GLU 313 HB2 0.01 -0.05 0.03 -0.04 2.09 2.05 1l6oA1 GLU 313 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1l6oA1 GLU 313 HG2 0.00 0.05 0.08 -0.04 2.34 2.42 1l6oA1 GLU 313 HG3 -0.00 -0.00 0.12 -0.04 2.34 2.41 1l6oA1 ASN 314 H 0.05 0.05 -0.36 -0.55 8.53 7.72 1l6oA1 ASN 314 HA 0.02 0.39 0.93 -0.75 4.76 5.34 1l6oA1 ASN 314 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 1l6oA1 ASN 314 HB3 0.02 0.00 0.10 -0.04 2.79 2.87 1l6oA1 ASN 314 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.92 1l6oA1 ASN 314 HD22 0.02 0.00 -0.05 -0.04 7.74 7.67 1l6oA1 SER 316 HA -0.01 0.06 0.20 -0.75 4.49 3.98 1l6oA1 SER 316 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.98 1l6oA1 SER 316 HB3 -0.01 0.12 0.14 -0.04 3.93 4.14 1l6oA1 ASN 317 H -0.02 0.22 0.14 -0.55 8.53 8.32 1l6oA1 ASN 317 HA -0.08 0.13 0.63 -0.75 4.76 4.69 1l6oA1 ASN 317 HB2 -0.02 -0.03 0.07 -0.04 2.88 2.86 1l6oA1 ASN 317 HB3 -0.03 -0.00 0.02 -0.04 2.79 2.73 1l6oA1 ASN 317 HD21 0.03 0.59 0.10 -0.04 7.03 7.71 1l6oA1 ASN 317 HD22 0.01 -0.13 -0.09 -0.04 7.74 7.50 1l6oA1 ASP 318 H -0.04 0.10 -0.19 -0.55 8.40 7.73 1l6oA1 ASP 318 HA -0.05 0.09 0.17 -0.75 4.63 4.08 1l6oA1 ASP 318 HB2 -0.03 -0.00 0.09 -0.04 2.71 2.73 1l6oA1 ASP 318 HB3 -0.03 0.05 0.00 -0.04 2.70 2.68 1l6oA1 ASP 319 H -0.05 0.13 -0.15 -0.55 8.40 7.78 1l6oA1 ASP 319 HA -0.05 0.08 0.62 -0.75 4.63 4.53 1l6oA1 ASP 319 HB2 -0.04 0.19 0.05 -0.04 2.71 2.87 1l6oA1 ASP 319 HB3 -0.03 0.02 -0.05 -0.04 2.70 2.61 1l6oA1 ALA 320 H -0.16 0.53 -0.17 -0.55 8.40 8.06 1l6oA1 ALA 320 HA -0.46 0.03 0.38 -0.75 4.34 3.52 1l6oA1 ALA 320 HB3 -0.72 0.05 0.13 -0.04 1.41 0.83 1l6oA1 VAL 321 H -0.18 0.34 -0.32 -0.55 8.24 7.53 1l6oA1 VAL 321 HA -0.17 0.02 0.35 -0.75 4.13 3.58 1l6oA1 VAL 321 HB -0.08 0.06 0.06 -0.04 2.12 2.11 1l6oA1 VAL 321 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 1l6oA1 VAL 321 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.78 1l6oA1 ARG 322 H -0.09 0.60 -0.11 -0.55 8.46 8.31 1l6oA1 ARG 322 HA -0.04 -0.00 0.60 -0.75 4.34 4.14 1l6oA1 ARG 322 HB2 -0.05 0.07 0.25 -0.04 1.90 2.13 1l6oA1 ARG 322 HB3 -0.03 -0.04 0.05 -0.04 1.80 1.74 1l6oA1 ARG 322 HG2 -0.03 -0.05 0.07 -0.04 1.67 1.61 1l6oA1 ARG 322 HG3 -0.04 0.07 0.10 -0.04 1.67 1.76 1l6oA1 ARG 322 HD2 -0.03 -0.03 -0.14 -0.04 3.22 2.97 1l6oA1 ARG 322 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.13 1l6oA1 VAL 323 H -0.07 0.51 -0.32 -0.55 8.24 7.81 1l6oA1 VAL 323 HA 0.03 0.07 0.30 -0.75 4.13 3.77 1l6oA1 VAL 323 HB 0.02 0.14 0.10 -0.04 2.12 2.34 1l6oA1 VAL 323 HG13 0.24 -0.01 -0.24 -0.04 0.97 0.92 1l6oA1 VAL 323 HG23 0.06 0.00 -0.02 -0.04 0.95 0.95 1l6oA1 LEU 324 H -0.06 0.62 0.02 -0.55 8.37 8.40 1l6oA1 LEU 324 HA 0.16 0.00 0.48 -0.75 4.35 4.24 1l6oA1 LEU 324 HB2 0.06 0.06 0.08 -0.04 1.64 1.79 1l6oA1 LEU 324 HB3 -0.01 0.06 0.15 -0.04 1.64 1.80 1l6oA1 LEU 324 HG 0.07 -0.03 -0.15 -0.04 1.64 1.50 1l6oA1 LEU 324 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.96 1l6oA1 LEU 324 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 1l6oA1 ARG 325 H 0.01 0.64 -0.16 -0.55 8.46 8.40 1l6oA1 ARG 325 HA 0.11 -0.06 0.23 -0.75 4.34 3.87 1l6oA1 ARG 325 HB2 -0.03 0.15 0.18 -0.04 1.90 2.17 1l6oA1 ARG 325 HB3 -0.07 -0.04 0.03 -0.04 1.80 1.68 1l6oA1 ARG 325 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 1l6oA1 ARG 325 HG3 0.00 0.05 0.04 -0.04 1.67 1.72 1l6oA1 ARG 325 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 1l6oA1 ARG 325 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.14 1l6oA1 ASP 326 H 0.03 0.40 -0.40 -0.55 8.40 7.88 1l6oA1 ASP 326 HA 0.03 0.02 -0.14 -0.75 4.63 3.79 1l6oA1 ASP 326 HB2 0.04 0.08 0.08 -0.04 2.71 2.87 1l6oA1 ASP 326 HB3 0.04 -0.04 0.05 -0.04 2.70 2.70 1l6oA1 ILE 327 H 0.09 0.38 -0.40 -0.55 8.25 7.77 1l6oA1 ILE 327 HA 0.07 0.12 0.47 -0.75 4.18 4.08 1l6oA1 ILE 327 HB 0.09 0.07 0.23 -0.04 1.89 2.25 1l6oA1 ILE 327 HG12 0.05 -0.01 0.00 -0.04 1.49 1.49 1l6oA1 ILE 327 HG13 0.07 0.03 -0.04 -0.04 1.21 1.23 1l6oA1 ILE 327 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.76 1l6oA1 ILE 327 HD13 0.08 -0.04 -0.06 -0.04 0.88 0.82 1l6oA1 VAL 328 H 0.12 0.43 -0.02 -0.55 8.24 8.22 1l6oA1 VAL 328 HA 0.05 0.07 0.40 -0.75 4.13 3.90 1l6oA1 VAL 328 HB 0.13 0.07 0.09 -0.04 2.12 2.37 1l6oA1 VAL 328 HG13 0.02 -0.03 0.01 -0.04 0.97 0.93 1l6oA1 VAL 328 HG23 0.07 -0.04 0.00 -0.04 0.95 0.95 1l6oA1 HIS 329 H 0.18 0.25 -0.89 -0.55 8.41 7.41 1l6oA1 HIS 329 HA 0.03 0.05 0.42 -0.75 4.63 4.38 1l6oA1 HIS 329 HB2 0.02 0.13 0.11 -0.04 3.26 3.48 1l6oA1 HIS 329 HB3 0.02 -0.09 0.18 -0.04 3.20 3.26 1l6oA1 HIS 329 HD2 0.02 -0.04 0.03 -0.04 6.97 6.93 1l6oA1 HIS 329 HE1 0.02 -0.09 -0.02 -0.04 7.75 7.62 1l6oA1 LYS 330 H 0.05 0.43 -0.58 -0.55 8.42 7.77 1l6oA1 LYS 330 HA 0.04 0.07 0.94 -0.75 4.32 4.61 1l6oA1 LYS 330 HB2 0.05 0.10 0.09 -0.04 1.87 2.06 1l6oA1 LYS 330 HB3 0.03 0.11 0.13 -0.04 1.79 2.02 1l6oA1 LYS 330 HG2 0.04 -0.10 0.02 -0.04 1.46 1.38 1l6oA1 LYS 330 HG3 0.04 -0.07 0.08 -0.04 1.46 1.47 1l6oA1 LYS 330 HD2 0.10 0.01 -0.45 -0.04 1.69 1.30 1l6oA1 LYS 330 HD3 0.05 -0.08 -0.04 -0.04 1.68 1.58 1l6oA1 LYS 330 HE2 0.08 0.10 0.03 -0.04 2.99 3.16 1l6oA1 LYS 330 HE3 0.05 -0.12 0.00 -0.04 2.99 2.88 1l6oA1 PRO 331 HA 0.01 0.10 0.55 -0.51 4.44 4.59 1l6oA1 PRO 331 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 1l6oA1 PRO 331 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1l6oA1 PRO 331 HG2 0.01 0.00 0.04 -0.04 2.03 2.05 1l6oA1 PRO 331 HG3 0.01 -0.02 0.08 -0.04 2.03 2.07 1l6oA1 PRO 331 HD2 0.03 0.09 0.28 -0.04 3.68 4.04 1l6oA1 PRO 331 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 1l6oA1 GLY 332 H 0.01 0.04 0.11 -0.55 8.43 8.05 1l6oA1 GLY 332 HA2 0.01 -0.07 0.38 -0.51 4.01 3.81 1l6oA1 GLY 332 HA3 0.01 0.22 0.89 -0.51 4.01 4.63 1l6oA1 PRO 333 HA 0.01 0.12 0.61 -0.51 4.44 4.67 1l6oA1 PRO 333 HB2 0.00 -0.00 0.12 -0.04 2.28 2.36 1l6oA1 PRO 333 HB3 0.00 -0.01 0.17 -0.04 2.02 2.15 1l6oA1 PRO 333 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 1l6oA1 PRO 333 HG3 0.00 -0.00 0.09 -0.04 2.03 2.08 1l6oA1 PRO 333 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 1l6oA1 PRO 333 HD3 0.00 0.08 0.16 -0.04 3.65 3.85 1l6oA1 ILE 334 H 0.00 0.41 0.24 -0.55 8.25 8.36 1l6oA1 ILE 334 HA 0.01 0.12 0.72 -0.75 4.18 4.28 1l6oA1 ILE 334 HB 0.01 -0.07 0.17 -0.04 1.89 1.96 1l6oA1 ILE 334 HG12 0.02 0.13 -0.14 -0.04 1.49 1.46 1l6oA1 ILE 334 HG13 0.02 0.11 -0.46 -0.04 1.21 0.83 1l6oA1 ILE 334 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 1l6oA1 ILE 334 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 1l6oA1 VAL 335 H -0.01 0.16 0.11 -0.55 8.24 7.96 1l6oA1 VAL 335 HA -0.01 0.39 1.17 -0.75 4.13 4.92 1l6oA1 VAL 335 HB -0.03 -0.16 0.16 -0.04 2.12 2.05 1l6oA1 VAL 335 HG13 -0.03 0.00 -0.25 -0.04 0.97 0.66 1l6oA1 VAL 335 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 1l6oA1 LEU 336 H -0.02 0.80 0.45 -0.55 8.37 9.05 1l6oA1 LEU 336 HA -0.05 0.29 1.13 -0.75 4.35 4.97 1l6oA1 LEU 336 HB2 -0.01 -0.07 -0.15 -0.04 1.64 1.37 1l6oA1 LEU 336 HB3 -0.00 0.03 -0.21 -0.04 1.64 1.42 1l6oA1 LEU 336 HG 0.00 -0.02 -0.27 -0.04 1.64 1.31 1l6oA1 LEU 336 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 1l6oA1 LEU 336 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 1l6oA1 THR 337 H -0.08 0.59 0.45 -0.55 8.28 8.69 1l6oA1 THR 337 HA -0.03 0.46 1.44 -0.75 4.39 5.52 1l6oA1 THR 337 HB -0.05 0.04 -0.08 -0.04 4.32 4.20 1l6oA1 THR 337 HG23 -0.05 -0.03 -0.25 -0.04 1.22 0.86 1l6oA1 VAL 338 H -0.02 0.76 0.44 -0.55 8.24 8.88 1l6oA1 VAL 338 HA -0.02 0.07 1.23 -0.75 4.13 4.66 1l6oA1 VAL 338 HB 0.01 0.07 -0.01 -0.04 2.12 2.14 1l6oA1 VAL 338 HG13 0.01 -0.01 -0.38 -0.04 0.97 0.54 1l6oA1 VAL 338 HG23 0.01 0.01 -0.14 -0.04 0.95 0.78 1l6oA1 ALA 339 H -0.01 0.25 0.28 -0.55 8.40 8.37 1l6oA1 ALA 339 HA 0.00 0.16 1.33 -0.75 4.34 5.08 1l6oA1 ALA 339 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1l6oA1 LYS 340 H 0.02 0.18 0.17 -0.55 8.42 8.23 1l6oA1 LYS 340 HA 0.03 -0.01 0.04 -0.75 4.32 3.64 1l6oA1 LYS 340 HB2 0.02 0.03 -0.03 -0.04 1.87 1.85 1l6oA1 LYS 340 HB3 0.03 0.03 0.05 -0.04 1.79 1.85 1l6oA1 LYS 340 HG2 0.01 -0.09 -0.07 -0.04 1.46 1.27 1l6oA1 LYS 340 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 1l6oA1 LYS 340 HD2 0.01 0.00 -0.02 -0.04 1.69 1.63 1l6oA1 LYS 340 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1l6oA1 LYS 340 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1l6oA1 LYS 340 HE3 0.02 -0.02 0.02 -0.04 2.99 2.98 1l6oA1 LEU 341 H 0.05 0.06 0.08 -0.55 8.37 8.01 1l6oA1 LEU 341 HA 0.06 0.01 0.51 -0.75 4.35 4.17 1l6oA1 LEU 341 HB2 0.04 0.01 -0.04 -0.04 1.64 1.62 1l6oA1 LEU 341 HB3 0.03 -0.07 0.05 -0.04 1.64 1.61 1l6oA1 LEU 341 HG 0.00 0.35 -0.15 -0.04 1.64 1.80 1l6oA1 LEU 341 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 1l6oA1 LEU 341 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.81 1l6oA1 GLU 342 H 0.05 0.10 0.17 -0.55 8.60 8.37 1l6oA1 GLU 342 HA 0.05 0.20 0.96 -0.75 4.29 4.75 1l6oA1 GLU 342 HB2 0.04 0.05 -0.20 -0.04 2.09 1.94 1l6oA1 GLU 342 HB3 0.06 -0.17 0.06 -0.04 1.99 1.89 1l6oA1 GLU 342 HG2 0.04 0.06 0.08 -0.04 2.34 2.48 1l6oA1 GLU 342 HG3 0.04 0.00 0.01 -0.04 2.34 2.35 1l6oA1 HIS 343 H 0.14 0.05 0.08 -0.55 8.41 8.13 1l6oA1 HIS 343 HA -0.00 0.24 0.78 -0.75 4.63 4.89 1l6oA1 HIS 343 HB2 0.01 0.07 0.02 -0.04 3.26 3.33 1l6oA1 HIS 343 HB3 0.04 -0.22 0.31 -0.04 3.20 3.29 1l6oA1 HIS 343 HD2 0.01 0.06 -0.06 -0.04 6.97 6.93 1l6oA1 HIS 343 HE1 -0.07 -0.03 -0.01 -0.04 7.75 7.59 1l6oA1 HIS 344 H 0.43 0.06 0.09 -0.55 8.41 8.44 1l6oA1 HIS 344 HA -0.07 -0.08 0.41 -0.75 4.63 4.14 1l6oA1 HIS 344 HB2 -0.16 -0.04 0.05 -0.04 3.26 3.08 1l6oA1 HIS 344 HB3 -0.55 0.05 0.07 -0.04 3.20 2.72 1l6oA1 HIS 344 HD2 -0.33 -0.02 0.08 -0.04 6.97 6.66 1l6oA1 HIS 344 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 1l6oA1 HIS 345 H 0.06 -0.01 -0.06 -0.55 8.41 7.85 1l6oA1 HIS 345 HA -0.00 0.03 0.16 -0.75 4.63 4.06 1l6oA1 HIS 345 HB2 -0.01 0.03 0.02 -0.04 3.26 3.26 1l6oA1 HIS 345 HB3 -0.05 -0.02 0.01 -0.04 3.20 3.11 1l6oA1 HIS 345 HD2 -0.20 -0.01 -0.05 -0.04 6.97 6.67 1l6oA1 HIS 345 HE1 0.12 0.01 -0.05 -0.04 7.75 7.79