============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 14 0.840 -11.000 -9.217 26.724 -99.200 -91.000 TYR 20 0.840 -1.160 -2.256 31.435 -99.200 -91.000 HIS 29 0.900 11.501 -10.258 29.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mv4A9 GLY 248 HA2 0.00 -0.01 0.05 -0.51 4.01 3.54 1mv4A9 GLY 248 HA3 0.00 -0.16 0.16 -0.51 4.01 3.51 1mv4A9 CYS 249 H 0.00 0.02 0.00 -0.55 8.50 7.98 1mv4A9 CYS 249 HA 0.00 -0.22 0.36 -0.75 4.58 3.96 1mv4A9 CYS 249 HB2 0.00 -0.03 0.06 -0.04 2.97 2.96 1mv4A9 CYS 249 HB3 0.00 -0.03 0.03 -0.04 2.97 2.93 1mv4A9 GLY 250 H 0.00 -0.32 0.04 -0.55 8.43 7.60 1mv4A9 GLY 250 HA2 0.00 0.05 0.25 -0.51 4.01 3.80 1mv4A9 GLY 250 HA3 0.00 0.27 0.54 -0.51 4.01 4.31 1mv4A9 LYS 251 H 0.00 -0.17 0.04 -0.55 8.42 7.74 1mv4A9 LYS 251 HA 0.00 0.16 0.44 -0.75 4.32 4.16 1mv4A9 LYS 251 HB2 0.00 -0.09 -0.31 -0.04 1.87 1.44 1mv4A9 LYS 251 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 1mv4A9 LYS 251 HG2 0.00 -0.01 0.30 -0.04 1.46 1.71 1mv4A9 LYS 251 HG3 0.00 0.16 0.08 -0.04 1.46 1.66 1mv4A9 LYS 251 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1mv4A9 LYS 251 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 1mv4A9 LYS 251 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1mv4A9 LYS 251 HE3 0.00 0.07 0.00 -0.04 2.99 3.02 1mv4A9 SER 252 H 0.00 0.15 -0.00 -0.55 8.46 8.06 1mv4A9 SER 252 HA 0.00 0.16 0.73 -0.75 4.49 4.63 1mv4A9 SER 252 HB2 0.00 0.16 -0.21 -0.04 3.95 3.85 1mv4A9 SER 252 HB3 0.00 0.02 0.17 -0.04 3.93 4.08 1mv4A9 ILE 253 H 0.00 0.25 0.13 -0.55 8.25 8.08 1mv4A9 ILE 253 HA 0.01 0.15 0.61 -0.75 4.18 4.19 1mv4A9 ILE 253 HB 0.00 0.04 0.14 -0.04 1.89 2.04 1mv4A9 ILE 253 HG12 0.00 0.18 0.05 -0.04 1.49 1.68 1mv4A9 ILE 253 HG13 0.01 0.03 0.12 -0.04 1.21 1.33 1mv4A9 ILE 253 HG23 0.01 0.03 0.01 -0.04 0.93 0.94 1mv4A9 ILE 253 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1mv4A9 ASP 254 H 0.00 0.09 -0.04 -0.55 8.40 7.90 1mv4A9 ASP 254 HA -0.00 0.15 0.39 -0.75 4.63 4.41 1mv4A9 ASP 254 HB2 -0.01 -0.07 0.13 -0.04 2.71 2.72 1mv4A9 ASP 254 HB3 -0.01 0.10 0.04 -0.04 2.70 2.78 1mv4A9 ASP 255 H -0.00 0.12 -0.11 -0.55 8.40 7.86 1mv4A9 ASP 255 HA -0.00 0.06 0.33 -0.75 4.63 4.27 1mv4A9 ASP 255 HB2 -0.00 0.02 0.11 -0.04 2.71 2.79 1mv4A9 ASP 255 HB3 0.00 0.10 0.02 -0.04 2.70 2.79 1mv4A9 LEU 256 H 0.01 0.04 -1.00 -0.55 8.37 6.88 1mv4A9 LEU 256 HA 0.02 0.05 0.45 -0.75 4.35 4.12 1mv4A9 LEU 256 HB2 0.01 -0.04 0.26 -0.04 1.64 1.84 1mv4A9 LEU 256 HB3 0.02 0.10 0.17 -0.04 1.64 1.89 1mv4A9 LEU 256 HG 0.01 -0.09 0.07 -0.04 1.64 1.59 1mv4A9 LEU 256 HD13 0.01 0.00 -0.02 -0.04 0.93 0.89 1mv4A9 LEU 256 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1mv4A9 GLU 257 H 0.03 0.53 0.15 -0.55 8.60 8.76 1mv4A9 GLU 257 HA 0.09 0.03 0.43 -0.75 4.29 4.10 1mv4A9 GLU 257 HB2 0.03 0.02 0.06 -0.04 2.09 2.17 1mv4A9 GLU 257 HB3 0.12 -0.02 0.13 -0.04 1.99 2.18 1mv4A9 GLU 257 HG2 0.04 -0.04 0.13 -0.04 2.34 2.43 1mv4A9 GLU 257 HG3 0.02 0.07 0.23 -0.04 2.34 2.61 1mv4A9 ASP 258 H 0.02 0.37 -0.39 -0.55 8.40 7.85 1mv4A9 ASP 258 HA -0.01 0.06 0.41 -0.75 4.63 4.33 1mv4A9 ASP 258 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.79 1mv4A9 ASP 258 HB3 0.01 0.02 0.13 -0.04 2.70 2.81 1mv4A9 GLU 259 H 0.03 0.59 0.13 -0.55 8.60 8.81 1mv4A9 GLU 259 HA 0.04 -0.01 0.36 -0.75 4.29 3.92 1mv4A9 GLU 259 HB2 0.02 0.08 0.20 -0.04 2.09 2.35 1mv4A9 GLU 259 HB3 0.02 0.05 0.07 -0.04 1.99 2.10 1mv4A9 GLU 259 HG2 0.02 0.01 -0.00 -0.04 2.34 2.32 1mv4A9 GLU 259 HG3 0.02 -0.04 0.11 -0.04 2.34 2.39 1mv4A9 LEU 260 H 0.06 0.53 -0.44 -0.55 8.37 7.98 1mv4A9 LEU 260 HA 0.03 0.00 0.43 -0.75 4.35 4.05 1mv4A9 LEU 260 HB2 0.04 0.25 0.14 -0.04 1.64 2.02 1mv4A9 LEU 260 HB3 0.08 0.03 0.12 -0.04 1.64 1.83 1mv4A9 LEU 260 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 1mv4A9 LEU 260 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1mv4A9 LEU 260 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1mv4A9 TYR 261 H 0.24 0.71 0.01 -0.55 8.29 8.71 1mv4A9 TYR 261 HA 0.01 -0.04 0.42 -0.75 4.56 4.20 1mv4A9 TYR 261 HB2 0.01 0.33 0.45 -0.04 3.06 3.80 1mv4A9 TYR 261 HB3 0.01 -0.07 0.07 -0.04 2.98 2.95 1mv4A9 TYR 261 HD2 0.01 0.08 0.06 -0.04 7.15 7.26 1mv4A9 TYR 261 HE2 0.01 -0.02 0.02 -0.04 6.85 6.81 1mv4A9 ALA 262 H 0.14 0.56 -0.19 -0.55 8.40 8.37 1mv4A9 ALA 262 HA 0.09 -0.01 0.42 -0.75 4.34 4.08 1mv4A9 ALA 262 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 1mv4A9 GLN 263 H 0.05 0.59 -0.07 -0.55 8.47 8.49 1mv4A9 GLN 263 HA 0.04 -0.02 0.40 -0.75 4.36 4.02 1mv4A9 GLN 263 HB2 0.02 0.16 0.27 -0.04 2.15 2.56 1mv4A9 GLN 263 HB3 0.00 -0.02 0.02 -0.04 2.02 1.99 1mv4A9 GLN 263 HG2 0.01 -0.01 0.03 -0.04 2.40 2.38 1mv4A9 GLN 263 HG3 0.02 -0.04 0.07 -0.04 2.39 2.39 1mv4A9 GLN 263 HE21 0.02 0.16 0.05 -0.04 6.97 7.16 1mv4A9 GLN 263 HE22 0.02 -0.06 0.01 -0.04 7.69 7.63 1mv4A9 LYS 264 H 0.02 0.54 -0.34 -0.55 8.42 8.08 1mv4A9 LYS 264 HA 0.10 0.02 0.52 -0.75 4.32 4.21 1mv4A9 LYS 264 HB2 -0.10 0.16 0.23 -0.04 1.87 2.12 1mv4A9 LYS 264 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.73 1mv4A9 LYS 264 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.34 1mv4A9 LYS 264 HG3 -0.11 -0.01 -0.12 -0.04 1.46 1.18 1mv4A9 LYS 264 HD2 -0.17 -0.02 0.00 -0.04 1.69 1.46 1mv4A9 LYS 264 HD3 -0.08 -0.03 -0.00 -0.04 1.68 1.54 1mv4A9 LYS 264 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.82 1mv4A9 LYS 264 HE3 -0.09 -0.02 -0.15 -0.04 2.99 2.70 1mv4A9 LEU 265 H 0.03 0.60 0.11 -0.55 8.37 8.57 1mv4A9 LEU 265 HA 0.01 -0.00 0.47 -0.75 4.35 4.07 1mv4A9 LEU 265 HB2 0.04 -0.02 0.14 -0.04 1.64 1.76 1mv4A9 LEU 265 HB3 0.05 0.13 0.22 -0.04 1.64 2.00 1mv4A9 LEU 265 HG 0.01 -0.08 0.08 -0.04 1.64 1.61 1mv4A9 LEU 265 HD13 0.03 -0.00 0.02 -0.04 0.93 0.93 1mv4A9 LEU 265 HD23 0.02 0.03 -0.10 -0.04 0.89 0.80 1mv4A9 LYS 266 H 0.05 0.47 -0.44 -0.55 8.42 7.96 1mv4A9 LYS 266 HA 0.02 0.04 0.60 -0.75 4.32 4.23 1mv4A9 LYS 266 HB2 0.03 -0.00 0.04 -0.04 1.87 1.90 1mv4A9 LYS 266 HB3 0.05 0.10 0.14 -0.04 1.79 2.04 1mv4A9 LYS 266 HG2 0.03 -0.00 -0.01 -0.04 1.46 1.44 1mv4A9 LYS 266 HG3 0.04 -0.03 -0.10 -0.04 1.46 1.33 1mv4A9 LYS 266 HD2 0.02 -0.04 0.05 -0.04 1.69 1.67 1mv4A9 LYS 266 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 1mv4A9 LYS 266 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1mv4A9 LYS 266 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 1mv4A9 TYR 267 H 0.15 0.42 -0.16 -0.55 8.29 8.15 1mv4A9 TYR 267 HA -0.01 0.04 0.57 -0.75 4.56 4.41 1mv4A9 TYR 267 HB2 -0.01 0.02 0.18 -0.04 3.06 3.21 1mv4A9 TYR 267 HB3 -0.02 0.19 0.38 -0.04 2.98 3.49 1mv4A9 TYR 267 HD2 -0.02 0.01 0.07 -0.04 7.15 7.17 1mv4A9 TYR 267 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.79 1mv4A9 LYS 268 H -0.04 0.50 -0.07 -0.55 8.42 8.26 1mv4A9 LYS 268 HA -0.42 0.09 0.68 -0.75 4.32 3.92 1mv4A9 LYS 268 HB2 -0.12 0.05 0.09 -0.04 1.87 1.86 1mv4A9 LYS 268 HB3 -0.08 0.06 0.09 -0.04 1.79 1.82 1mv4A9 LYS 268 HG2 -0.14 -0.06 0.07 -0.04 1.46 1.29 1mv4A9 LYS 268 HG3 -0.15 0.00 0.05 -0.04 1.46 1.32 1mv4A9 LYS 268 HD2 -0.06 -0.00 -0.00 -0.04 1.69 1.59 1mv4A9 LYS 268 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.60 1mv4A9 LYS 268 HE2 -0.05 0.03 -0.05 -0.04 2.99 2.87 1mv4A9 LYS 268 HE3 -0.08 -0.04 -0.10 -0.04 2.99 2.74 1mv4A9 ALA 269 H -0.05 0.43 -0.17 -0.55 8.40 8.07 1mv4A9 ALA 269 HA -0.07 0.04 0.50 -0.75 4.34 4.06 1mv4A9 ALA 269 HB3 -0.02 0.03 0.17 -0.04 1.41 1.54 1mv4A9 ILE 270 H -0.04 0.34 -0.41 -0.55 8.25 7.59 1mv4A9 ILE 270 HA -0.02 0.08 0.57 -0.75 4.18 4.06 1mv4A9 ILE 270 HB 0.01 0.14 0.17 -0.04 1.89 2.17 1mv4A9 ILE 270 HG12 0.02 -0.02 -0.08 -0.04 1.49 1.37 1mv4A9 ILE 270 HG13 0.01 -0.05 0.04 -0.04 1.21 1.17 1mv4A9 ILE 270 HG23 0.03 -0.05 0.13 -0.04 0.93 1.00 1mv4A9 ILE 270 HD13 0.02 -0.01 0.00 -0.04 0.88 0.86 1mv4A9 SER 271 H -0.14 0.48 -0.15 -0.55 8.46 8.11 1mv4A9 SER 271 HA -0.06 0.02 0.39 -0.75 4.49 4.10 1mv4A9 SER 271 HB2 -0.35 0.19 0.25 -0.04 3.95 4.01 1mv4A9 SER 271 HB3 -0.28 0.02 0.21 -0.04 3.93 3.84 1mv4A9 GLU 272 H -0.11 0.53 -0.32 -0.55 8.60 8.16 1mv4A9 GLU 272 HA -0.02 0.03 0.48 -0.75 4.29 4.02 1mv4A9 GLU 272 HB2 -0.10 0.16 0.16 -0.04 2.09 2.27 1mv4A9 GLU 272 HB3 -0.11 0.05 0.08 -0.04 1.99 1.97 1mv4A9 GLU 272 HG2 -0.33 -0.00 -0.07 -0.04 2.34 1.89 1mv4A9 GLU 272 HG3 -0.08 -0.06 0.07 -0.04 2.34 2.23 1mv4A9 GLU 273 H -0.05 0.46 -0.23 -0.55 8.60 8.23 1mv4A9 GLU 273 HA -0.01 -0.00 0.37 -0.75 4.29 3.90 1mv4A9 GLU 273 HB2 -0.03 0.24 0.25 -0.04 2.09 2.51 1mv4A9 GLU 273 HB3 -0.01 0.03 0.14 -0.04 1.99 2.11 1mv4A9 GLU 273 HG2 0.01 -0.04 0.10 -0.04 2.34 2.37 1mv4A9 GLU 273 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.33 1mv4A9 LEU 274 H -0.00 0.41 -0.61 -0.55 8.37 7.61 1mv4A9 LEU 274 HA 0.02 0.07 0.57 -0.75 4.35 4.25 1mv4A9 LEU 274 HB2 0.00 0.18 0.09 -0.04 1.64 1.88 1mv4A9 LEU 274 HB3 0.00 0.06 0.18 -0.04 1.64 1.84 1mv4A9 LEU 274 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1mv4A9 LEU 274 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1mv4A9 LEU 274 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 1mv4A9 ASP 275 H 0.02 0.63 0.15 -0.55 8.40 8.66 1mv4A9 ASP 275 HA 0.02 0.02 0.40 -0.75 4.63 4.31 1mv4A9 ASP 275 HB2 0.05 0.16 0.26 -0.04 2.71 3.14 1mv4A9 ASP 275 HB3 0.08 -0.00 -0.01 -0.04 2.70 2.72 1mv4A9 HIS 276 H 0.17 0.71 -0.27 -0.55 8.41 8.48 1mv4A9 HIS 276 HA -0.01 0.02 0.53 -0.75 4.63 4.41 1mv4A9 HIS 276 HB2 -0.02 0.23 0.08 -0.04 3.26 3.52 1mv4A9 HIS 276 HB3 -0.01 -0.02 -0.04 -0.04 3.20 3.09 1mv4A9 HIS 276 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1mv4A9 HIS 276 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1mv4A9 ALA 277 H 0.07 0.26 -0.47 -0.55 8.40 7.70 1mv4A9 ALA 277 HA 0.03 -0.02 0.45 -0.75 4.34 4.06 1mv4A9 ALA 277 HB3 0.02 -0.02 0.26 -0.04 1.41 1.62 1mv4A9 LEU 278 H 0.01 0.48 -0.21 -0.55 8.37 8.11 1mv4A9 LEU 278 HA -0.00 0.13 0.65 -0.75 4.35 4.37 1mv4A9 LEU 278 HB2 0.00 0.08 0.09 -0.04 1.64 1.77 1mv4A9 LEU 278 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 1mv4A9 LEU 278 HG -0.00 0.02 0.02 -0.04 1.64 1.64 1mv4A9 LEU 278 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1mv4A9 LEU 278 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1mv4A9 LYS 279 H -0.03 0.66 0.05 -0.55 8.42 8.54 1mv4A9 LYS 279 HA -0.05 -0.01 0.39 -0.75 4.32 3.89 1mv4A9 LYS 279 HB2 -0.11 0.17 0.20 -0.04 1.87 2.10 1mv4A9 LYS 279 HB3 -0.22 -0.02 0.15 -0.04 1.79 1.66 1mv4A9 LYS 279 HG2 -0.20 -0.02 -0.01 -0.04 1.46 1.18 1mv4A9 LYS 279 HG3 -0.09 -0.04 0.11 -0.04 1.46 1.40 1mv4A9 LYS 279 HD2 -0.08 0.03 0.04 -0.04 1.69 1.64 1mv4A9 LYS 279 HD3 -0.11 -0.03 0.00 -0.04 1.68 1.50 1mv4A9 LYS 279 HE2 -0.05 -0.01 0.04 -0.04 2.99 2.93 1mv4A9 LYS 279 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 1mv4A9 ASP 280 H -0.03 0.58 -0.43 -0.55 8.40 7.97 1mv4A9 ASP 280 HA -0.03 -0.01 0.43 -0.75 4.63 4.26 1mv4A9 ASP 280 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 1mv4A9 ASP 280 HB3 0.01 0.14 0.07 -0.04 2.70 2.88 1mv4A9 MET 281 H -0.01 0.25 -0.46 -0.55 8.47 7.70 1mv4A9 MET 281 HA -0.01 0.01 0.55 -0.75 4.52 4.32 1mv4A9 MET 281 HB2 -0.00 0.05 0.20 -0.04 2.15 2.35 1mv4A9 MET 281 HB3 -0.01 0.13 0.16 -0.04 2.03 2.28 1mv4A9 MET 281 HG2 -0.00 -0.04 0.06 -0.04 2.63 2.61 1mv4A9 MET 281 HG3 -0.00 -0.04 0.20 -0.04 2.56 2.67 1mv4A9 MET 281 HE3 0.00 -0.02 0.02 -0.04 2.10 2.06 1mv4A9 THR 282 H -0.02 0.23 -0.72 -0.55 8.28 7.22 1mv4A9 THR 282 HA -0.02 0.04 0.31 -0.75 4.39 3.96 1mv4A9 THR 282 HB -0.02 0.11 0.02 -0.04 4.32 4.39 1mv4A9 THR 282 HG23 -0.01 0.03 -0.31 -0.04 1.22 0.89 1mv4A9 SER 283 H -0.01 0.09 0.15 -0.55 8.46 8.14 1mv4A9 SER 283 HA -0.01 0.22 0.68 -0.75 4.49 4.64 1mv4A9 SER 283 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 1mv4A9 SER 283 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.90 1mv4A9 ILE 284 H -0.01 0.11 -0.29 -0.55 8.25 7.51 1mv4A9 ILE 284 HA -0.01 0.03 0.14 -0.75 4.18 3.59 1mv4A9 ILE 284 HB -0.00 0.05 -0.01 -0.04 1.89 1.89 1mv4A9 ILE 284 HG12 -0.00 -0.07 -0.04 -0.04 1.49 1.33 1mv4A9 ILE 284 HG13 -0.01 0.34 -0.10 -0.04 1.21 1.41 1mv4A9 ILE 284 HG23 -0.00 -0.02 0.02 -0.04 0.93 0.89 1mv4A9 ILE 284 HD13 -0.00 0.02 -0.28 -0.04 0.88 0.57