============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ixtC1 ASN 254 HA 0.00 -0.10 0.29 -0.75 4.76 4.19 3ixtC1 ASN 254 HB2 0.00 0.14 0.11 -0.04 2.88 3.09 3ixtC1 ASN 254 HB3 0.00 -0.35 0.06 -0.04 2.79 2.46 3ixtC1 ASN 254 HD21 0.00 0.07 0.04 -0.04 7.03 7.11 3ixtC1 ASN 254 HD22 0.00 -0.13 0.08 -0.04 7.74 7.65 3ixtC1 SER 255 H 0.00 0.18 0.13 -0.55 8.46 8.22 3ixtC1 SER 255 HA 0.00 0.13 0.44 -0.75 4.49 4.31 3ixtC1 SER 255 HB2 0.00 0.03 0.02 -0.04 3.95 3.96 3ixtC1 SER 255 HB3 0.00 0.07 0.12 -0.04 3.93 4.08 3ixtC1 GLU 256 H 0.00 0.08 -0.14 -0.55 8.60 7.99 3ixtC1 GLU 256 HA 0.00 0.15 0.54 -0.75 4.29 4.22 3ixtC1 GLU 256 HB2 0.00 0.06 -0.01 -0.04 2.09 2.10 3ixtC1 GLU 256 HB3 0.00 0.03 0.05 -0.04 1.99 2.02 3ixtC1 GLU 256 HG2 0.00 -0.05 0.06 -0.04 2.34 2.30 3ixtC1 GLU 256 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 3ixtC1 LEU 257 H 0.00 0.07 -0.18 -0.55 8.37 7.71 3ixtC1 LEU 257 HA 0.00 0.06 0.42 -0.75 4.35 4.08 3ixtC1 LEU 257 HB2 0.00 0.16 0.09 -0.04 1.64 1.85 3ixtC1 LEU 257 HB3 0.00 0.07 0.03 -0.04 1.64 1.69 3ixtC1 LEU 257 HG 0.00 -0.11 0.05 -0.04 1.64 1.54 3ixtC1 LEU 257 HD13 0.00 0.03 0.03 -0.04 0.93 0.95 3ixtC1 LEU 257 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3ixtC1 LEU 258 H 0.00 0.41 -0.31 -0.55 8.37 7.92 3ixtC1 LEU 258 HA 0.00 0.09 0.50 -0.75 4.35 4.19 3ixtC1 LEU 258 HB2 0.00 0.06 0.14 -0.04 1.64 1.79 3ixtC1 LEU 258 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 3ixtC1 LEU 258 HG 0.00 0.13 0.05 -0.04 1.64 1.78 3ixtC1 LEU 258 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 3ixtC1 LEU 258 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 3ixtC1 SER 259 H 0.00 0.44 -0.08 -0.55 8.46 8.28 3ixtC1 SER 259 HA 0.00 0.02 0.38 -0.75 4.49 4.13 3ixtC1 SER 259 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 3ixtC1 SER 259 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 3ixtC1 LEU 260 H 0.00 0.30 -0.63 -0.55 8.37 7.50 3ixtC1 LEU 260 HA 0.00 0.05 0.58 -0.75 4.35 4.23 3ixtC1 LEU 260 HB2 0.00 0.17 0.14 -0.04 1.64 1.91 3ixtC1 LEU 260 HB3 0.00 -0.04 -0.05 -0.04 1.64 1.51 3ixtC1 LEU 260 HG 0.00 0.14 0.00 -0.04 1.64 1.74 3ixtC1 LEU 260 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 3ixtC1 LEU 260 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3ixtC1 ILE 261 H 0.00 0.43 -0.02 -0.55 8.25 8.11 3ixtC1 ILE 261 HA 0.00 -0.01 0.39 -0.75 4.18 3.81 3ixtC1 ILE 261 HB 0.00 0.08 0.17 -0.04 1.89 2.09 3ixtC1 ILE 261 HG12 0.00 -0.08 0.02 -0.04 1.49 1.39 3ixtC1 ILE 261 HG13 0.00 0.31 0.17 -0.04 1.21 1.66 3ixtC1 ILE 261 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.82 3ixtC1 ILE 261 HD13 0.00 -0.03 -0.16 -0.04 0.88 0.64 3ixtC1 ASN 262 H 0.00 0.54 -0.22 -0.55 8.53 8.31 3ixtC1 ASN 262 HA 0.00 0.01 0.43 -0.75 4.76 4.45 3ixtC1 ASN 262 HB2 0.00 0.02 0.04 -0.04 2.88 2.90 3ixtC1 ASN 262 HB3 0.00 0.05 0.03 -0.04 2.79 2.82 3ixtC1 ASN 262 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.92 3ixtC1 ASN 262 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.65 3ixtC1 ASP 263 H 0.00 0.27 -0.32 -0.55 8.40 7.81 3ixtC1 ASP 263 HA 0.00 -0.02 0.40 -0.75 4.63 4.26 3ixtC1 ASP 263 HB2 0.00 0.10 0.18 -0.04 2.71 2.95 3ixtC1 ASP 263 HB3 0.00 -0.10 0.06 -0.04 2.70 2.61 3ixtC1 MET 264 H 0.00 0.25 -0.46 -0.55 8.47 7.72 3ixtC1 MET 264 HA 0.00 0.00 0.37 -0.75 4.52 4.14 3ixtC1 MET 264 HB2 0.00 0.20 0.03 -0.04 2.15 2.34 3ixtC1 MET 264 HB3 0.00 -0.07 -0.06 -0.04 2.03 1.85 3ixtC1 MET 264 HG2 0.00 -0.06 -0.01 -0.04 2.63 2.52 3ixtC1 MET 264 HG3 0.00 0.28 0.02 -0.04 2.56 2.81 3ixtC1 MET 264 HE3 0.00 0.04 0.01 -0.04 2.10 2.11 3ixtC1 PRO 265 HA 0.00 0.17 0.65 -0.51 4.44 4.75 3ixtC1 PRO 265 HB2 0.00 -0.05 0.25 -0.04 2.28 2.44 3ixtC1 PRO 265 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 3ixtC1 PRO 265 HG2 0.00 -0.02 0.11 -0.04 2.03 2.08 3ixtC1 PRO 265 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 3ixtC1 PRO 265 HD2 0.00 0.05 0.07 -0.04 3.68 3.75 3ixtC1 PRO 265 HD3 0.00 0.10 0.20 -0.04 3.65 3.91 3ixtC1 ILE 266 H 0.00 0.48 -0.00 -0.55 8.25 8.18 3ixtC1 ILE 266 HA 0.00 0.14 0.77 -0.75 4.18 4.34 3ixtC1 ILE 266 HB 0.00 -0.13 0.06 -0.04 1.89 1.78 3ixtC1 ILE 266 HG12 0.00 0.02 -0.34 -0.04 1.49 1.13 3ixtC1 ILE 266 HG13 0.00 0.04 -0.18 -0.04 1.21 1.03 3ixtC1 ILE 266 HG23 0.00 0.01 -0.18 -0.04 0.93 0.72 3ixtC1 ILE 266 HD13 0.00 -0.01 -0.20 -0.04 0.88 0.62 3ixtC1 THR 267 H 0.00 0.11 0.15 -0.55 8.28 7.99 3ixtC1 THR 267 HA 0.00 0.14 0.50 -0.75 4.39 4.28 3ixtC1 THR 267 HB 0.00 -0.04 0.15 -0.04 4.32 4.39 3ixtC1 THR 267 HG23 0.00 0.05 0.09 -0.04 1.22 1.32 3ixtC1 ASN 268 H 0.00 0.19 0.21 -0.55 8.53 8.39 3ixtC1 ASN 268 HA 0.00 0.17 0.46 -0.75 4.76 4.64 3ixtC1 ASN 268 HB2 0.00 -0.04 0.14 -0.04 2.88 2.94 3ixtC1 ASN 268 HB3 0.00 0.04 0.04 -0.04 2.79 2.83 3ixtC1 ASN 268 HD21 0.00 0.05 0.04 -0.04 7.03 7.08 3ixtC1 ASN 268 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 3ixtC1 ASP 269 H 0.00 0.07 -0.21 -0.55 8.40 7.71 3ixtC1 ASP 269 HA 0.00 0.11 0.42 -0.75 4.63 4.40 3ixtC1 ASP 269 HB2 0.00 -0.04 0.04 -0.04 2.71 2.67 3ixtC1 ASP 269 HB3 0.00 0.06 -0.03 -0.04 2.70 2.69 3ixtC1 GLN 270 H 0.00 0.15 -0.31 -0.55 8.47 7.77 3ixtC1 GLN 270 HA 0.00 0.06 0.43 -0.75 4.36 4.11 3ixtC1 GLN 270 HB2 0.00 0.09 0.09 -0.04 2.15 2.29 3ixtC1 GLN 270 HB3 0.00 0.07 -0.03 -0.04 2.02 2.02 3ixtC1 GLN 270 HG2 0.00 0.05 0.02 -0.04 2.40 2.44 3ixtC1 GLN 270 HG3 0.00 -0.08 -0.01 -0.04 2.39 2.26 3ixtC1 GLN 270 HE21 0.00 0.03 0.04 -0.04 6.97 7.00 3ixtC1 GLN 270 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 3ixtC1 LYS 271 H 0.00 0.40 -0.19 -0.55 8.42 8.08 3ixtC1 LYS 271 HA 0.00 0.09 0.39 -0.75 4.32 4.05 3ixtC1 LYS 271 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 3ixtC1 LYS 271 HB3 0.00 0.00 -0.08 -0.04 1.79 1.67 3ixtC1 LYS 271 HG2 0.00 0.11 -0.06 -0.04 1.46 1.46 3ixtC1 LYS 271 HG3 0.00 0.11 -0.12 -0.04 1.46 1.41 3ixtC1 LYS 271 HD2 0.00 -0.14 -0.01 -0.04 1.69 1.50 3ixtC1 LYS 271 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 3ixtC1 LYS 271 HE2 0.00 0.19 0.05 -0.04 2.99 3.19 3ixtC1 LYS 271 HE3 0.00 0.13 -0.03 -0.04 2.99 3.05 3ixtC1 LYS 272 H 0.00 0.63 -0.07 -0.55 8.42 8.43 3ixtC1 LYS 272 HA 0.00 0.02 0.41 -0.75 4.32 4.00 3ixtC1 LYS 272 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 3ixtC1 LYS 272 HB3 0.00 0.04 0.16 -0.04 1.79 1.95 3ixtC1 LYS 272 HG2 0.00 -0.00 -0.20 -0.04 1.46 1.22 3ixtC1 LYS 272 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 3ixtC1 LYS 272 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 3ixtC1 LYS 272 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 3ixtC1 LYS 272 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 3ixtC1 LYS 272 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 3ixtC1 LEU 273 H 0.00 0.64 -0.20 -0.55 8.37 8.26 3ixtC1 LEU 273 HA 0.00 -0.05 0.45 -0.75 4.35 4.00 3ixtC1 LEU 273 HB2 0.00 0.01 0.13 -0.04 1.64 1.75 3ixtC1 LEU 273 HB3 0.00 0.10 0.21 -0.04 1.64 1.91 3ixtC1 LEU 273 HG 0.00 0.03 -0.21 -0.04 1.64 1.42 3ixtC1 LEU 273 HD13 0.00 -0.03 0.03 -0.04 0.93 0.90 3ixtC1 LEU 273 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 3ixtC1 MET 274 H 0.00 0.53 -0.23 -0.55 8.47 8.22 3ixtC1 MET 274 HA 0.00 0.01 0.38 -0.75 4.52 4.16 3ixtC1 MET 274 HB2 0.00 0.08 0.12 -0.04 2.15 2.32 3ixtC1 MET 274 HB3 0.00 -0.05 0.04 -0.04 2.03 1.98 3ixtC1 MET 274 HG2 0.00 -0.07 -0.00 -0.04 2.63 2.52 3ixtC1 MET 274 HG3 0.00 0.14 0.08 -0.04 2.56 2.74 3ixtC1 MET 274 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 3ixtC1 SER 275 H 0.00 0.36 -0.24 -0.55 8.46 8.03 3ixtC1 SER 275 HA 0.00 0.09 0.59 -0.75 4.49 4.41 3ixtC1 SER 275 HB2 0.00 -0.06 0.03 -0.04 3.95 3.88 3ixtC1 SER 275 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 3ixtC1 ASN 276 H 0.00 0.43 -0.08 -0.55 8.53 8.33 3ixtC1 ASN 276 HA 0.00 0.05 0.61 -0.75 4.76 4.66 3ixtC1 ASN 276 HB2 0.00 -0.02 0.20 -0.04 2.88 3.02 3ixtC1 ASN 276 HB3 0.00 -0.07 -0.04 -0.04 2.79 2.64 3ixtC1 ASN 276 HD21 0.00 -0.11 -0.03 -0.04 7.03 6.85 3ixtC1 ASN 276 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.61 3ixtC1 ASN 277 H 0.00 0.20 0.03 -0.55 8.53 8.21 3ixtC1 ASN 277 HA 0.00 0.02 0.19 -0.75 4.76 4.22 3ixtC1 ASN 277 HB2 0.00 0.12 -0.88 -0.04 2.88 2.08 3ixtC1 ASN 277 HB3 0.00 -0.04 -0.05 -0.04 2.79 2.66 3ixtC1 ASN 277 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 3ixtC1 ASN 277 HD22 0.00 -0.05 -0.00 -0.04 7.74 7.64