============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 20.539 5.582 -10.063 -99.200 -91.000 TYR 13 0.840 15.934 23.862 -8.012 -99.200 -91.000 TYR 17 0.840 25.295 34.128 -4.906 -99.200 -91.000 TYR 21 0.840 24.716 17.980 -9.961 -99.200 -91.000 PHE 49 1.000 17.995 24.629 -1.540 -99.200 -91.000 HIS 52 0.900 13.593 24.750 -0.493 -99.200 -91.000 TYR 53 0.840 5.434 24.482 0.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgwX1 ASP 246 HA 0.03 -0.05 0.18 -0.75 4.63 4.04 1dgwX1 ASP 246 HB2 0.02 -0.05 0.02 -0.04 2.71 2.66 1dgwX1 ASP 246 HB3 0.02 -0.01 -0.06 -0.04 2.70 2.60 1dgwX1 LYS 247 H 0.03 0.09 0.09 -0.55 8.42 8.07 1dgwX1 LYS 247 HA 0.02 -0.01 0.36 -0.75 4.32 3.94 1dgwX1 LYS 247 HB2 0.05 0.01 0.06 -0.04 1.87 1.94 1dgwX1 LYS 247 HB3 0.03 0.02 0.12 -0.04 1.79 1.91 1dgwX1 LYS 247 HG2 0.02 -0.02 0.08 -0.04 1.46 1.49 1dgwX1 LYS 247 HG3 0.02 0.01 0.13 -0.04 1.46 1.58 1dgwX1 LYS 247 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 1dgwX1 LYS 247 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 1dgwX1 LYS 247 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1dgwX1 LYS 247 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 1dgwX1 PRO 248 HA 0.00 0.12 0.55 -0.51 4.44 4.60 1dgwX1 PRO 248 HB2 -0.14 -0.01 0.09 -0.04 2.28 2.19 1dgwX1 PRO 248 HB3 -0.08 0.04 0.12 -0.04 2.02 2.05 1dgwX1 PRO 248 HG2 -0.02 -0.00 -0.05 -0.04 2.03 1.92 1dgwX1 PRO 248 HG3 -0.04 0.02 0.04 -0.04 2.03 2.02 1dgwX1 PRO 248 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 1dgwX1 PRO 248 HD3 -0.00 0.14 0.15 -0.04 3.65 3.90 1dgwX1 PHE 249 H -0.51 0.22 0.18 -0.55 8.34 7.68 1dgwX1 PHE 249 HA -0.02 0.16 0.73 -0.75 4.62 4.74 1dgwX1 PHE 249 HB2 -0.02 0.01 0.01 -0.04 3.15 3.11 1dgwX1 PHE 249 HB3 -0.01 0.14 -0.18 -0.04 3.06 2.97 1dgwX1 PHE 249 HD2 -0.01 0.10 -0.30 -0.04 7.28 7.03 1dgwX1 PHE 249 HE2 -0.00 -0.00 -0.10 -0.04 7.38 7.23 1dgwX1 PHE 249 HZ -0.00 0.00 -0.09 -0.04 7.32 7.19 1dgwX1 ASN 250 H 0.12 0.20 0.14 -0.55 8.53 8.44 1dgwX1 ASN 250 HA -0.05 0.20 0.86 -0.75 4.76 5.02 1dgwX1 ASN 250 HB2 -0.02 0.09 -0.00 -0.04 2.88 2.91 1dgwX1 ASN 250 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.80 1dgwX1 ASN 250 HD21 -0.06 0.04 -0.02 -0.04 7.03 6.95 1dgwX1 ASN 250 HD22 -0.04 0.05 -0.03 -0.04 7.74 7.67 1dgwX1 LEU 251 H -0.04 0.22 0.12 -0.55 8.37 8.13 1dgwX1 LEU 251 HA 0.07 0.12 0.34 -0.75 4.35 4.13 1dgwX1 LEU 251 HB2 -0.07 0.02 0.00 -0.04 1.64 1.55 1dgwX1 LEU 251 HB3 -0.00 -0.02 -0.00 -0.04 1.64 1.58 1dgwX1 LEU 251 HG -0.01 0.01 0.03 -0.04 1.64 1.62 1dgwX1 LEU 251 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1dgwX1 LEU 251 HD23 0.13 0.00 -0.14 -0.04 0.89 0.84 1dgwX1 ARG 252 H -0.13 0.00 -0.50 -0.55 8.46 7.28 1dgwX1 ARG 252 HA -0.57 0.28 0.90 -0.75 4.34 4.20 1dgwX1 ARG 252 HB2 -0.23 -0.04 -0.02 -0.04 1.90 1.56 1dgwX1 ARG 252 HB3 -0.35 0.08 0.13 -0.04 1.80 1.61 1dgwX1 ARG 252 HG2 -1.83 0.08 -0.07 -0.04 1.67 -0.20 1dgwX1 ARG 252 HG3 -0.50 -0.12 -0.31 -0.04 1.67 0.70 1dgwX1 ARG 252 HD2 -0.17 -0.03 -0.06 -0.04 3.22 2.92 1dgwX1 ARG 252 HD3 -0.19 0.04 -0.04 -0.04 3.22 2.98 1dgwX1 SER 253 H -0.04 0.34 -0.24 -0.55 8.46 7.98 1dgwX1 SER 253 HA -0.01 0.09 0.43 -0.75 4.49 4.24 1dgwX1 SER 253 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 1dgwX1 SER 253 HB3 0.02 -0.12 0.13 -0.04 3.93 3.91 1dgwX1 ARG 254 H 0.01 0.05 -0.52 -0.55 8.46 7.45 1dgwX1 ARG 254 HA 0.03 0.19 0.86 -0.75 4.34 4.66 1dgwX1 ARG 254 HB2 0.05 0.00 -0.09 -0.04 1.90 1.83 1dgwX1 ARG 254 HB3 0.02 0.02 0.09 -0.04 1.80 1.89 1dgwX1 ARG 254 HG2 0.00 0.07 -0.13 -0.04 1.67 1.57 1dgwX1 ARG 254 HG3 0.01 -0.11 -0.26 -0.04 1.67 1.27 1dgwX1 ARG 254 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1dgwX1 ARG 254 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 1dgwX1 ASP 255 H 0.04 0.08 0.11 -0.55 8.40 8.08 1dgwX1 ASP 255 HA 0.10 0.12 0.52 -0.75 4.63 4.61 1dgwX1 ASP 255 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 1dgwX1 ASP 255 HB3 0.01 0.08 0.05 -0.04 2.70 2.80 1dgwX1 PRO 256 HA -0.16 -0.04 0.48 -0.51 4.44 4.21 1dgwX1 PRO 256 HB2 -0.19 -0.03 -0.25 -0.04 2.28 1.77 1dgwX1 PRO 256 HB3 -0.51 0.06 0.03 -0.04 2.02 1.55 1dgwX1 PRO 256 HG2 -0.23 0.02 0.05 -0.04 2.03 1.83 1dgwX1 PRO 256 HG3 -0.76 0.03 0.04 -0.04 2.03 1.31 1dgwX1 PRO 256 HD2 -0.02 0.08 0.15 -0.04 3.68 3.84 1dgwX1 PRO 256 HD3 0.12 0.16 0.24 -0.04 3.65 4.13 1dgwX1 ILE 257 H -0.21 0.22 0.37 -0.55 8.25 8.09 1dgwX1 ILE 257 HA -0.17 0.08 0.49 -0.75 4.18 3.83 1dgwX1 ILE 257 HB -0.69 -0.03 0.02 -0.04 1.89 1.15 1dgwX1 ILE 257 HG12 -0.33 0.19 0.11 -0.04 1.49 1.41 1dgwX1 ILE 257 HG13 -1.06 -0.06 0.07 -0.04 1.21 0.11 1dgwX1 ILE 257 HG23 -0.17 -0.01 0.07 -0.04 0.93 0.77 1dgwX1 ILE 257 HD13 -0.46 -0.02 -0.13 -0.04 0.88 0.22 1dgwX1 TYR 258 H -0.25 0.32 0.14 -0.55 8.29 7.94 1dgwX1 TYR 258 HA -0.06 0.21 0.83 -0.75 4.56 4.78 1dgwX1 TYR 258 HB2 -0.13 -0.11 0.06 -0.04 3.06 2.84 1dgwX1 TYR 258 HB3 -0.09 -0.00 0.01 -0.04 2.98 2.86 1dgwX1 TYR 258 HD2 -0.03 0.06 -0.10 -0.04 7.15 7.04 1dgwX1 TYR 258 HE2 0.04 0.02 -0.08 -0.04 6.85 6.78 1dgwX1 SER 259 H 0.03 0.21 -0.05 -0.55 8.46 8.11 1dgwX1 SER 259 HA -0.08 0.12 0.84 -0.75 4.49 4.61 1dgwX1 SER 259 HB2 -0.06 0.05 0.15 -0.04 3.95 4.05 1dgwX1 SER 259 HB3 -0.12 0.01 -0.03 -0.04 3.93 3.76 1dgwX1 ASN 260 H -0.03 0.30 0.12 -0.55 8.53 8.38 1dgwX1 ASN 260 HA 0.00 0.14 0.51 -0.75 4.76 4.65 1dgwX1 ASN 260 HB2 -0.00 0.07 0.14 -0.04 2.88 3.05 1dgwX1 ASN 260 HB3 0.04 -0.23 0.26 -0.04 2.79 2.81 1dgwX1 ASN 260 HD21 0.16 0.08 0.08 -0.04 7.03 7.32 1dgwX1 ASN 260 HD22 0.05 0.07 0.07 -0.04 7.74 7.89 1dgwX1 ASN 261 H 0.04 -0.11 0.28 -0.55 8.53 8.19 1dgwX1 ASN 261 HA -0.11 0.24 0.75 -0.75 4.76 4.88 1dgwX1 ASN 261 HB2 -0.11 0.00 0.05 -0.04 2.88 2.78 1dgwX1 ASN 261 HB3 -0.48 -0.01 0.05 -0.04 2.79 2.30 1dgwX1 ASN 261 HD21 -0.10 0.01 0.02 -0.04 7.03 6.91 1dgwX1 ASN 261 HD22 -0.09 -0.00 0.01 -0.04 7.74 7.62 1dgwX1 TYR 262 H 0.13 -0.18 0.22 -0.55 8.29 7.91 1dgwX1 TYR 262 HA -0.03 0.24 0.77 -0.75 4.56 4.79 1dgwX1 TYR 262 HB2 -0.05 -0.00 0.07 -0.04 3.06 3.04 1dgwX1 TYR 262 HB3 -0.03 -0.01 0.12 -0.04 2.98 3.02 1dgwX1 TYR 262 HD2 -0.02 -0.04 0.05 -0.04 7.15 7.09 1dgwX1 TYR 262 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.83 1dgwX1 GLY 263 H 0.01 0.04 -0.08 -0.55 8.43 7.86 1dgwX1 GLY 263 HA2 -0.03 0.13 0.43 -0.51 4.01 4.02 1dgwX1 GLY 263 HA3 -0.07 0.06 0.39 -0.51 4.01 3.88 1dgwX1 LYS 264 H -0.10 0.95 0.40 -0.55 8.42 9.12 1dgwX1 LYS 264 HA -0.14 0.15 0.78 -0.75 4.32 4.35 1dgwX1 LYS 264 HB2 -0.16 -0.05 0.04 -0.04 1.87 1.67 1dgwX1 LYS 264 HB3 -0.39 0.06 0.07 -0.04 1.79 1.50 1dgwX1 LYS 264 HG2 -0.11 0.05 -0.03 -0.04 1.46 1.34 1dgwX1 LYS 264 HG3 -0.08 -0.10 -0.51 -0.04 1.46 0.74 1dgwX1 LYS 264 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.48 1dgwX1 LYS 264 HD3 -0.16 0.03 -0.00 -0.04 1.68 1.50 1dgwX1 LYS 264 HE2 -0.05 0.09 -0.07 -0.04 2.99 2.91 1dgwX1 LYS 264 HE3 -0.04 -0.03 -0.12 -0.04 2.99 2.77 1dgwX1 LEU 265 H -0.17 0.67 0.34 -0.55 8.37 8.66 1dgwX1 LEU 265 HA -0.06 0.25 1.06 -0.75 4.35 4.85 1dgwX1 LEU 265 HB2 -0.02 -0.01 -0.06 -0.04 1.64 1.52 1dgwX1 LEU 265 HB3 0.10 -0.08 0.14 -0.04 1.64 1.76 1dgwX1 LEU 265 HG -0.01 -0.00 -0.36 -0.04 1.64 1.23 1dgwX1 LEU 265 HD13 0.13 0.01 -0.16 -0.04 0.93 0.88 1dgwX1 LEU 265 HD23 0.38 -0.01 -0.11 -0.04 0.89 1.12 1dgwX1 TYR 266 H 0.11 0.66 0.34 -0.55 8.29 8.85 1dgwX1 TYR 266 HA -0.04 0.08 0.90 -0.75 4.56 4.74 1dgwX1 TYR 266 HB2 0.01 -0.17 0.23 -0.04 3.06 3.09 1dgwX1 TYR 266 HB3 0.00 0.21 0.10 -0.04 2.98 3.25 1dgwX1 TYR 266 HD2 -0.00 0.07 -0.05 -0.04 7.15 7.12 1dgwX1 TYR 266 HE2 -0.00 0.06 -0.02 -0.04 6.85 6.84 1dgwX1 GLU 267 H 0.08 0.30 0.17 -0.55 8.60 8.61 1dgwX1 GLU 267 HA 0.06 0.22 0.94 -0.75 4.29 4.75 1dgwX1 GLU 267 HB2 -0.02 0.02 -0.29 -0.04 2.09 1.76 1dgwX1 GLU 267 HB3 -0.06 -0.02 0.00 -0.04 1.99 1.87 1dgwX1 GLU 267 HG2 -0.01 -0.07 -0.33 -0.04 2.34 1.90 1dgwX1 GLU 267 HG3 0.03 0.14 -0.09 -0.04 2.34 2.38 1dgwX1 ILE 268 H 0.04 0.85 0.32 -0.55 8.25 8.91 1dgwX1 ILE 268 HA -0.02 0.15 0.91 -0.75 4.18 4.46 1dgwX1 ILE 268 HB 0.04 -0.03 0.16 -0.04 1.89 2.01 1dgwX1 ILE 268 HG12 0.01 0.07 -0.12 -0.04 1.49 1.40 1dgwX1 ILE 268 HG13 0.06 -0.04 -0.22 -0.04 1.21 0.97 1dgwX1 ILE 268 HG23 -0.20 0.00 -0.17 -0.04 0.93 0.51 1dgwX1 ILE 268 HD13 0.14 0.01 -0.15 -0.04 0.88 0.84 1dgwX1 THR 269 H -0.04 0.19 0.11 -0.55 8.28 7.99 1dgwX1 THR 269 HA -0.01 0.27 0.95 -0.75 4.39 4.85 1dgwX1 THR 269 HB -0.01 0.02 0.07 -0.04 4.32 4.36 1dgwX1 THR 269 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 1dgwX1 PRO 270 HA -0.04 0.11 0.41 -0.51 4.44 4.40 1dgwX1 PRO 270 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 1dgwX1 PRO 270 HB3 -0.01 0.05 0.00 -0.04 2.02 2.02 1dgwX1 PRO 270 HG2 0.00 0.04 -0.08 -0.04 2.03 1.95 1dgwX1 PRO 270 HG3 -0.00 0.31 -0.01 -0.04 2.03 2.29 1dgwX1 PRO 270 HD2 -0.01 0.06 0.14 -0.04 3.68 3.84 1dgwX1 PRO 270 HD3 -0.00 0.18 0.24 -0.04 3.65 4.02 1dgwX1 GLU 271 H -0.02 0.08 -0.30 -0.55 8.60 7.81 1dgwX1 GLU 271 HA -0.02 0.12 0.39 -0.75 4.29 4.03 1dgwX1 GLU 271 HB2 -0.02 -0.01 -0.06 -0.04 2.09 1.96 1dgwX1 GLU 271 HB3 -0.02 0.04 0.08 -0.04 1.99 2.06 1dgwX1 GLU 271 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.32 1dgwX1 GLU 271 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.31 1dgwX1 LYS 272 H -0.05 0.40 -0.41 -0.55 8.42 7.80 1dgwX1 LYS 272 HA -0.05 0.21 0.89 -0.75 4.32 4.62 1dgwX1 LYS 272 HB2 -0.06 0.03 0.11 -0.04 1.87 1.91 1dgwX1 LYS 272 HB3 -0.07 -0.01 0.07 -0.04 1.79 1.75 1dgwX1 LYS 272 HG2 -0.03 0.06 -0.02 -0.04 1.46 1.43 1dgwX1 LYS 272 HG3 -0.03 -0.09 -0.20 -0.04 1.46 1.09 1dgwX1 LYS 272 HD2 -0.03 0.03 0.04 -0.04 1.69 1.68 1dgwX1 LYS 272 HD3 -0.03 0.02 0.00 -0.04 1.68 1.64 1dgwX1 LYS 272 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 1dgwX1 LYS 272 HE3 -0.04 -0.24 0.14 -0.04 2.99 2.81 1dgwX1 ASN 273 H -0.09 0.24 -0.04 -0.55 8.53 8.09 1dgwX1 ASN 273 HA -0.14 0.18 0.86 -0.75 4.76 4.90 1dgwX1 ASN 273 HB2 -0.33 0.10 -0.21 -0.04 2.88 2.40 1dgwX1 ASN 273 HB3 -0.26 -0.02 -0.05 -0.04 2.79 2.42 1dgwX1 ASN 273 HD21 -0.70 0.07 -0.04 -0.04 7.03 6.32 1dgwX1 ASN 273 HD22 -0.61 0.09 -0.03 -0.04 7.74 7.14 1dgwX1 SER 274 H -0.08 0.23 0.12 -0.55 8.46 8.18 1dgwX1 SER 274 HA -0.03 0.15 0.50 -0.75 4.49 4.36 1dgwX1 SER 274 HB2 -0.02 0.04 0.08 -0.04 3.95 4.00 1dgwX1 SER 274 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 1dgwX1 GLN 275 H -0.05 0.12 -0.07 -0.55 8.47 7.92 1dgwX1 GLN 275 HA 0.03 0.14 0.47 -0.75 4.36 4.26 1dgwX1 GLN 275 HB2 0.13 -0.07 0.04 -0.04 2.15 2.22 1dgwX1 GLN 275 HB3 0.15 0.04 -0.03 -0.04 2.02 2.14 1dgwX1 GLN 275 HG2 0.08 0.03 0.01 -0.04 2.40 2.47 1dgwX1 GLN 275 HG3 0.08 -0.03 0.02 -0.04 2.39 2.42 1dgwX1 GLN 275 HE21 0.24 0.03 -0.04 -0.04 6.97 7.16 1dgwX1 GLN 275 HE22 0.26 -0.04 -0.05 -0.04 7.69 7.82 1dgwX1 LEU 276 H -0.06 0.09 -0.23 -0.55 8.37 7.62 1dgwX1 LEU 276 HA 0.04 0.09 0.42 -0.75 4.35 4.14 1dgwX1 LEU 276 HB2 -0.06 0.03 -0.02 -0.04 1.64 1.54 1dgwX1 LEU 276 HB3 0.00 0.29 0.08 -0.04 1.64 1.97 1dgwX1 LEU 276 HG 0.02 -0.08 -0.08 -0.04 1.64 1.46 1dgwX1 LEU 276 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.77 1dgwX1 LEU 276 HD23 0.12 -0.00 -0.16 -0.04 0.89 0.81 1dgwX1 ARG 277 H -0.03 0.24 -0.34 -0.55 8.46 7.78 1dgwX1 ARG 277 HA -0.01 -0.03 0.45 -0.75 4.34 3.99 1dgwX1 ARG 277 HB2 -0.02 0.24 0.18 -0.04 1.90 2.25 1dgwX1 ARG 277 HB3 -0.02 0.14 0.20 -0.04 1.80 2.09 1dgwX1 ARG 277 HG2 -0.00 0.00 -0.28 -0.04 1.67 1.34 1dgwX1 ARG 277 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1dgwX1 ARG 277 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 1dgwX1 ARG 277 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1dgwX1 ASP 278 H 0.00 0.39 -0.21 -0.55 8.40 8.03 1dgwX1 ASP 278 HA 0.01 0.07 0.49 -0.75 4.63 4.44 1dgwX1 ASP 278 HB2 0.02 0.10 0.08 -0.04 2.71 2.87 1dgwX1 ASP 278 HB3 0.01 -0.04 0.12 -0.04 2.70 2.75 1dgwX1 LEU 279 H 0.01 0.19 -0.55 -0.55 8.37 7.48 1dgwX1 LEU 279 HA 0.01 0.19 0.88 -0.75 4.35 4.68 1dgwX1 LEU 279 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 1dgwX1 LEU 279 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 1dgwX1 LEU 279 HG 0.03 0.07 -0.14 -0.04 1.64 1.55 1dgwX1 LEU 279 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 1dgwX1 LEU 279 HD23 0.02 0.03 -0.07 -0.04 0.89 0.82 1dgwX1 ASP 280 H 0.01 0.26 0.02 -0.55 8.40 8.13 1dgwX1 ASP 280 HA 0.01 -0.03 0.35 -0.75 4.63 4.20 1dgwX1 ASP 280 HB2 0.01 0.03 -0.18 -0.04 2.71 2.52 1dgwX1 ASP 280 HB3 0.01 0.15 0.22 -0.04 2.70 3.04 1dgwX1 ILE 281 H 0.02 0.32 0.06 -0.55 8.25 8.10 1dgwX1 ILE 281 HA 0.02 0.19 0.89 -0.75 4.18 4.53 1dgwX1 ILE 281 HB 0.04 -0.06 -0.01 -0.04 1.89 1.81 1dgwX1 ILE 281 HG12 0.02 0.19 -0.51 -0.04 1.49 1.15 1dgwX1 ILE 281 HG13 0.03 -0.04 -0.09 -0.04 1.21 1.07 1dgwX1 ILE 281 HG23 0.05 -0.03 -0.19 -0.04 0.93 0.72 1dgwX1 ILE 281 HD13 0.03 0.00 0.02 -0.04 0.88 0.89 1dgwX1 LEU 282 H 0.03 0.25 0.18 -0.55 8.37 8.29 1dgwX1 LEU 282 HA 0.03 0.23 1.01 -0.75 4.35 4.86 1dgwX1 LEU 282 HB2 0.02 -0.01 -0.05 -0.04 1.64 1.56 1dgwX1 LEU 282 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 1dgwX1 LEU 282 HG 0.05 -0.01 -0.46 -0.04 1.64 1.17 1dgwX1 LEU 282 HD13 0.02 0.04 -0.08 -0.04 0.93 0.87 1dgwX1 LEU 282 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 1dgwX1 LEU 283 H 0.05 0.50 0.28 -0.55 8.37 8.65 1dgwX1 LEU 283 HA 0.07 0.19 0.98 -0.75 4.35 4.83 1dgwX1 LEU 283 HB2 0.13 -0.03 0.08 -0.04 1.64 1.78 1dgwX1 LEU 283 HB3 0.09 0.02 0.03 -0.04 1.64 1.74 1dgwX1 LEU 283 HG 0.10 -0.05 -0.33 -0.04 1.64 1.32 1dgwX1 LEU 283 HD13 0.17 -0.00 -0.08 -0.04 0.93 0.98 1dgwX1 LEU 283 HD23 0.06 0.06 -0.03 -0.04 0.89 0.93 1dgwX1 ASN 284 H 0.07 0.32 0.23 -0.55 8.53 8.61 1dgwX1 ASN 284 HA 0.09 0.12 0.72 -0.75 4.76 4.94 1dgwX1 ASN 284 HB2 0.10 0.15 0.12 -0.04 2.88 3.21 1dgwX1 ASN 284 HB3 0.07 -0.06 -0.02 -0.04 2.79 2.74 1dgwX1 ASN 284 HD21 0.10 -0.01 -0.11 -0.04 7.03 6.97 1dgwX1 ASN 284 HD22 0.09 -0.00 -0.16 -0.04 7.74 7.63 1dgwX1 CYS 285 H 0.17 0.40 0.24 -0.55 8.50 8.76 1dgwX1 CYS 285 HA 0.10 0.16 0.95 -0.75 4.58 5.03 1dgwX1 CYS 285 HB2 0.07 -0.03 -0.05 -0.04 2.97 2.92 1dgwX1 CYS 285 HB3 0.27 -0.03 0.14 -0.04 2.97 3.31 1dgwX1 LEU 286 H 0.10 0.19 0.17 -0.55 8.37 8.27 1dgwX1 LEU 286 HA 0.04 0.18 1.00 -0.75 4.35 4.81 1dgwX1 LEU 286 HB2 0.13 -0.02 0.02 -0.04 1.64 1.73 1dgwX1 LEU 286 HB3 0.09 -0.00 0.10 -0.04 1.64 1.78 1dgwX1 LEU 286 HG -0.01 0.02 -0.27 -0.04 1.64 1.34 1dgwX1 LEU 286 HD13 -0.17 0.02 -0.05 -0.04 0.93 0.70 1dgwX1 LEU 286 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.91 1dgwX1 GLN 287 H -0.03 0.80 0.42 -0.55 8.47 9.11 1dgwX1 GLN 287 HA 0.03 0.12 0.84 -0.75 4.36 4.59 1dgwX1 GLN 287 HB2 0.09 0.02 -0.13 -0.04 2.15 2.08 1dgwX1 GLN 287 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.11 1dgwX1 GLN 287 HG2 0.01 -0.05 -0.22 -0.04 2.40 2.10 1dgwX1 GLN 287 HG3 0.03 0.02 -0.01 -0.04 2.39 2.40 1dgwX1 GLN 287 HE21 0.05 -0.01 -0.05 -0.04 6.97 6.92 1dgwX1 GLN 287 HE22 0.04 0.01 -0.04 -0.04 7.69 7.65 1dgwX1 MET 288 H 0.01 0.27 0.15 -0.55 8.47 8.35 1dgwX1 MET 288 HA -0.02 0.12 1.00 -0.75 4.52 4.87 1dgwX1 MET 288 HB2 0.01 -0.02 -0.01 -0.04 2.15 2.08 1dgwX1 MET 288 HB3 0.00 0.15 -0.01 -0.04 2.03 2.12 1dgwX1 MET 288 HG2 -0.10 -0.01 -0.07 -0.04 2.63 2.41 1dgwX1 MET 288 HG3 -0.09 -0.07 -0.52 -0.04 2.56 1.83 1dgwX1 MET 288 HE3 0.02 -0.01 -0.32 -0.04 2.10 1.75 1dgwX1 ASN 289 H 0.02 0.50 0.26 -0.55 8.53 8.77 1dgwX1 ASN 289 HA 0.02 0.06 0.56 -0.75 4.76 4.65 1dgwX1 ASN 289 HB2 0.05 0.03 0.14 -0.04 2.88 3.06 1dgwX1 ASN 289 HB3 0.02 -0.00 0.14 -0.04 2.79 2.91 1dgwX1 ASN 289 HD21 -0.04 0.04 -0.05 -0.04 7.03 6.93 1dgwX1 ASN 289 HD22 -0.03 -0.03 0.12 -0.04 7.74 7.77 1dgwX1 GLU 290 H 0.02 0.10 0.19 -0.55 8.60 8.37 1dgwX1 GLU 290 HA 0.03 0.08 0.51 -0.75 4.29 4.16 1dgwX1 GLU 290 HB2 0.02 0.01 0.17 -0.04 2.09 2.25 1dgwX1 GLU 290 HB3 0.02 0.00 0.15 -0.04 1.99 2.12 1dgwX1 GLU 290 HG2 0.02 0.04 -0.11 -0.04 2.34 2.25 1dgwX1 GLU 290 HG3 0.02 -0.00 0.08 -0.04 2.34 2.40 1dgwX1 GLY 291 H 0.03 0.16 0.19 -0.55 8.43 8.26 1dgwX1 GLY 291 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 1dgwX1 GLY 291 HA3 0.03 0.12 0.61 -0.51 4.01 4.26 1dgwX1 ALA 292 H 0.05 0.32 -0.46 -0.55 8.40 7.76 1dgwX1 ALA 292 HA -0.02 0.03 0.48 -0.75 4.34 4.08 1dgwX1 ALA 292 HB3 0.07 -0.00 0.04 -0.04 1.41 1.47 1dgwX1 LEU 293 H -0.08 0.13 0.14 -0.55 8.37 8.01 1dgwX1 LEU 293 HA 0.04 0.20 0.98 -0.75 4.35 4.82 1dgwX1 LEU 293 HB2 -0.00 0.09 -0.11 -0.04 1.64 1.57 1dgwX1 LEU 293 HB3 -0.05 -0.04 0.07 -0.04 1.64 1.59 1dgwX1 LEU 293 HG 0.05 -0.07 -0.74 -0.04 1.64 0.84 1dgwX1 LEU 293 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1dgwX1 LEU 293 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1dgwX1 PHE 294 H 0.20 0.22 0.04 -0.55 8.34 8.25 1dgwX1 PHE 294 HA -0.03 0.04 0.57 -0.75 4.62 4.45 1dgwX1 PHE 294 HB2 0.04 -0.02 0.04 -0.04 3.15 3.16 1dgwX1 PHE 294 HB3 0.08 0.03 0.15 -0.04 3.06 3.28 1dgwX1 PHE 294 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.19 1dgwX1 PHE 294 HE2 -0.17 -0.02 -0.09 -0.04 7.38 7.06 1dgwX1 PHE 294 HZ 0.01 -0.03 -0.10 -0.04 7.32 7.16 1dgwX1 VAL 295 H 0.17 0.14 0.10 -0.55 8.24 8.10 1dgwX1 VAL 295 HA 0.06 0.03 0.24 -0.75 4.13 3.71 1dgwX1 VAL 295 HB 0.02 0.09 0.02 -0.04 2.12 2.21 1dgwX1 VAL 295 HG13 -0.00 0.00 0.06 -0.04 0.97 0.99 1dgwX1 VAL 295 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 1dgwX1 PRO 296 HA -0.01 0.04 0.51 -0.51 4.44 4.47 1dgwX1 PRO 296 HB2 0.02 0.03 0.02 -0.04 2.28 2.30 1dgwX1 PRO 296 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1dgwX1 PRO 296 HG2 0.02 0.02 0.12 -0.04 2.03 2.14 1dgwX1 PRO 296 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1dgwX1 PRO 296 HD2 0.02 0.03 0.20 -0.04 3.68 3.89 1dgwX1 PRO 296 HD3 0.02 0.12 0.16 -0.04 3.65 3.91 1dgwX1 HIS 297 H -0.21 0.28 0.30 -0.55 8.41 8.23 1dgwX1 HIS 297 HA -0.07 0.09 0.52 -0.75 4.63 4.41 1dgwX1 HIS 297 HB2 -0.19 -0.07 0.14 -0.04 3.26 3.11 1dgwX1 HIS 297 HB3 -0.14 0.12 -0.17 -0.04 3.20 2.97 1dgwX1 HIS 297 HD2 -0.15 -0.01 -0.20 -0.04 6.97 6.57 1dgwX1 HIS 297 HE1 -1.45 -0.03 -0.11 -0.04 7.75 6.12 1dgwX1 TYR 298 H -0.24 0.30 0.20 -0.55 8.29 8.00 1dgwX1 TYR 298 HA -0.20 0.12 0.58 -0.75 4.56 4.30 1dgwX1 TYR 298 HB2 -0.06 0.06 0.10 -0.04 3.06 3.11 1dgwX1 TYR 298 HB3 -0.09 0.09 -0.11 -0.04 2.98 2.83 1dgwX1 TYR 298 HD2 -0.02 0.05 -0.43 -0.04 7.15 6.71 1dgwX1 TYR 298 HE2 -0.00 -0.01 -0.10 -0.04 6.85 6.70 1dgwX1 ASN 299 H 0.12 0.24 0.15 -0.55 8.53 8.49 1dgwX1 ASN 299 HA 0.05 0.11 0.88 -0.75 4.76 5.05 1dgwX1 ASN 299 HB2 0.06 0.14 0.13 -0.04 2.88 3.17 1dgwX1 ASN 299 HB3 0.06 -0.14 0.04 -0.04 2.79 2.71 1dgwX1 ASN 299 HD21 0.07 0.01 -0.12 -0.04 7.03 6.96 1dgwX1 ASN 299 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1dgwX1 SER 300 H 0.08 0.11 0.14 -0.55 8.46 8.24 1dgwX1 SER 300 HA 0.19 0.15 0.45 -0.75 4.49 4.53 1dgwX1 SER 300 HB2 0.08 0.05 0.00 -0.04 3.95 4.04 1dgwX1 SER 300 HB3 0.12 0.03 0.08 -0.04 3.93 4.12 1dgwX1 ARG 301 H 0.05 -0.13 -0.01 -0.55 8.46 7.83 1dgwX1 ARG 301 HA 0.03 0.31 1.01 -0.75 4.34 4.93 1dgwX1 ARG 301 HB2 0.03 -0.05 0.00 -0.04 1.90 1.84 1dgwX1 ARG 301 HB3 0.02 0.05 0.01 -0.04 1.80 1.85 1dgwX1 ARG 301 HG2 0.03 0.13 -0.24 -0.04 1.67 1.55 1dgwX1 ARG 301 HG3 0.03 -0.11 -0.15 -0.04 1.67 1.41 1dgwX1 ARG 301 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.15 1dgwX1 ARG 301 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1dgwX1 ALA 302 H 0.04 -0.13 0.04 -0.55 8.40 7.80 1dgwX1 ALA 302 HA 0.03 0.17 0.55 -0.75 4.34 4.33 1dgwX1 ALA 302 HB3 0.03 0.00 -0.02 -0.04 1.41 1.38 1dgwX1 THR 303 H 0.02 0.24 0.15 -0.55 8.28 8.15 1dgwX1 THR 303 HA 0.02 0.15 0.84 -0.75 4.39 4.64 1dgwX1 THR 303 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 1dgwX1 THR 303 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 1dgwX1 VAL 304 H 0.02 0.18 0.05 -0.55 8.24 7.94 1dgwX1 VAL 304 HA 0.03 0.16 0.86 -0.75 4.13 4.44 1dgwX1 VAL 304 HB 0.03 -0.01 0.01 -0.04 2.12 2.11 1dgwX1 VAL 304 HG13 0.06 -0.00 -0.30 -0.04 0.97 0.68 1dgwX1 VAL 304 HG23 0.05 0.01 -0.17 -0.04 0.95 0.81 1dgwX1 ILE 305 H 0.03 0.24 0.15 -0.55 8.25 8.13 1dgwX1 ILE 305 HA 0.02 0.10 0.64 -0.75 4.18 4.19 1dgwX1 ILE 305 HB 0.03 -0.01 0.21 -0.04 1.89 2.08 1dgwX1 ILE 305 HG12 0.02 0.02 -0.04 -0.04 1.49 1.44 1dgwX1 ILE 305 HG13 0.02 0.02 -0.07 -0.04 1.21 1.14 1dgwX1 ILE 305 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 1dgwX1 ILE 305 HD13 0.02 0.00 0.02 -0.04 0.88 0.88 1dgwX1 LEU 306 H 0.03 0.21 0.07 -0.55 8.37 8.13 1dgwX1 LEU 306 HA 0.05 0.15 0.89 -0.75 4.35 4.69 1dgwX1 LEU 306 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 1dgwX1 LEU 306 HB3 0.05 0.00 -0.14 -0.04 1.64 1.51 1dgwX1 LEU 306 HG 0.05 -0.00 -0.20 -0.04 1.64 1.45 1dgwX1 LEU 306 HD13 0.07 -0.00 -0.09 -0.04 0.93 0.87 1dgwX1 LEU 306 HD23 0.08 0.02 -0.05 -0.04 0.89 0.91 1dgwX1 VAL 307 H 0.04 0.21 0.14 -0.55 8.24 8.09 1dgwX1 VAL 307 HA 0.03 0.17 0.88 -0.75 4.13 4.45 1dgwX1 VAL 307 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 1dgwX1 VAL 307 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 1dgwX1 VAL 307 HG23 0.02 0.02 -0.13 -0.04 0.95 0.83 1dgwX1 ALA 308 H 0.03 0.19 0.09 -0.55 8.40 8.17 1dgwX1 ALA 308 HA 0.04 0.04 0.54 -0.75 4.34 4.20 1dgwX1 ALA 308 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1dgwX1 ASN 309 H 0.03 0.11 0.17 -0.55 8.53 8.29 1dgwX1 ASN 309 HA 0.02 0.18 0.79 -0.75 4.76 4.99 1dgwX1 ASN 309 HB2 0.02 0.04 0.03 -0.04 2.88 2.93 1dgwX1 ASN 309 HB3 0.02 -0.02 0.15 -0.04 2.79 2.90 1dgwX1 ASN 309 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1dgwX1 ASN 309 HD22 0.02 0.00 -0.02 -0.04 7.74 7.70 1dgwX1 GLU 310 H 0.02 0.13 0.11 -0.55 8.60 8.32 1dgwX1 GLU 310 HA 0.02 0.14 0.81 -0.75 4.29 4.50 1dgwX1 GLU 310 HB2 0.02 -0.01 0.12 -0.04 2.09 2.17 1dgwX1 GLU 310 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 1dgwX1 GLU 310 HG2 0.01 0.15 -0.13 -0.04 2.34 2.33 1dgwX1 GLU 310 HG3 0.02 -0.14 -0.46 -0.04 2.34 1.71 1dgwX1 GLY 311 H 0.02 0.14 0.08 -0.55 8.43 8.12 1dgwX1 GLY 311 HA2 0.02 -0.00 0.33 -0.51 4.01 3.85 1dgwX1 GLY 311 HA3 0.02 0.22 0.80 -0.51 4.01 4.55 1dgwX1 ARG 312 H 0.02 0.19 0.19 -0.55 8.46 8.31 1dgwX1 ARG 312 HA 0.02 0.18 0.81 -0.75 4.34 4.60 1dgwX1 ARG 312 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 1dgwX1 ARG 312 HB3 0.02 0.03 -0.03 -0.04 1.80 1.77 1dgwX1 ARG 312 HG2 0.01 0.05 -0.01 -0.04 1.67 1.68 1dgwX1 ARG 312 HG3 0.01 -0.04 -0.20 -0.04 1.67 1.41 1dgwX1 ARG 312 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1dgwX1 ARG 312 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1dgwX1 ALA 313 H 0.03 0.26 0.12 -0.55 8.40 8.26 1dgwX1 ALA 313 HA 0.03 0.15 0.80 -0.75 4.34 4.57 1dgwX1 ALA 313 HB3 0.05 0.03 -0.15 -0.04 1.41 1.30 1dgwX1 GLU 314 H 0.03 0.21 0.09 -0.55 8.60 8.39 1dgwX1 GLU 314 HA 0.02 0.12 0.79 -0.75 4.29 4.47 1dgwX1 GLU 314 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 1dgwX1 GLU 314 HB3 0.02 0.05 0.01 -0.04 1.99 2.02 1dgwX1 GLU 314 HG2 0.02 0.03 -0.05 -0.04 2.34 2.30 1dgwX1 GLU 314 HG3 0.02 -0.05 -0.05 -0.04 2.34 2.22 1dgwX1 VAL 315 H 0.02 0.23 0.13 -0.55 8.24 8.08 1dgwX1 VAL 315 HA 0.03 0.18 0.87 -0.75 4.13 4.45 1dgwX1 VAL 315 HB 0.03 -0.00 -0.12 -0.04 2.12 1.99 1dgwX1 VAL 315 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 1dgwX1 VAL 315 HG23 0.00 -0.00 -0.18 -0.04 0.95 0.72 1dgwX1 GLU 316 H -0.00 0.26 0.11 -0.55 8.60 8.42 1dgwX1 GLU 316 HA -0.00 0.15 0.89 -0.75 4.29 4.57 1dgwX1 GLU 316 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 1dgwX1 GLU 316 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 1dgwX1 GLU 316 HG2 0.00 0.10 -0.20 -0.04 2.34 2.20 1dgwX1 GLU 316 HG3 0.01 -0.00 -0.22 -0.04 2.34 2.08 1dgwX1 LEU 317 H -0.01 0.22 0.10 -0.55 8.37 8.13 1dgwX1 LEU 317 HA -0.04 0.19 0.96 -0.75 4.35 4.70 1dgwX1 LEU 317 HB2 -0.02 -0.00 -0.08 -0.04 1.64 1.49 1dgwX1 LEU 317 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.64 1dgwX1 LEU 317 HG -0.03 -0.00 -0.35 -0.04 1.64 1.22 1dgwX1 LEU 317 HD13 -0.04 0.00 0.02 -0.04 0.93 0.87 1dgwX1 LEU 317 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 1dgwX1 VAL 318 H -0.04 0.24 0.14 -0.55 8.24 8.03 1dgwX1 VAL 318 HA -0.02 0.15 0.94 -0.75 4.13 4.44 1dgwX1 VAL 318 HB -0.03 0.01 0.14 -0.04 2.12 2.19 1dgwX1 VAL 318 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.79 1dgwX1 VAL 318 HG23 -0.02 0.00 -0.13 -0.04 0.95 0.76 1dgwX1 GLY 319 H -0.02 0.19 0.16 -0.55 8.43 8.22 1dgwX1 GLY 319 HA2 -0.04 0.23 0.85 -0.51 4.01 4.53 1dgwX1 GLY 319 HA3 -0.03 0.01 0.25 -0.51 4.01 3.74 1dgwX1 LEU 320 H -0.03 0.21 0.06 -0.55 8.37 8.06 1dgwX1 LEU 320 HA -0.02 0.16 1.05 -0.75 4.35 4.78 1dgwX1 LEU 320 HB2 -0.04 -0.00 -0.12 -0.04 1.64 1.44 1dgwX1 LEU 320 HB3 -0.03 0.01 0.17 -0.04 1.64 1.75 1dgwX1 LEU 320 HG -0.02 0.07 -0.13 -0.04 1.64 1.51 1dgwX1 LEU 320 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 1dgwX1 LEU 320 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 1dgwX1 GLU 321 H -0.02 0.13 -0.03 -0.55 8.60 8.14 1dgwX1 GLU 321 HA -0.01 0.28 0.79 -0.75 4.29 4.59 1dgwX1 GLU 321 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 1dgwX1 GLU 321 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 1dgwX1 GLU 321 HG2 -0.01 -0.05 -0.23 -0.04 2.34 2.00 1dgwX1 GLU 321 HG3 -0.01 0.04 -0.08 -0.04 2.34 2.24