============================================================================= 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 -9.036 -8.370 23.130 -99.200 -91.000 TYR 20 0.840 -0.672 -2.726 32.562 -99.200 -91.000 HIS 29 0.900 12.582 -10.116 29.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mv4A6 GLY 248 HA2 0.00 0.01 0.12 -0.51 4.01 3.63 1mv4A6 GLY 248 HA3 0.00 0.03 0.16 -0.51 4.01 3.69 1mv4A6 CYS 249 H 0.00 0.20 0.01 -0.55 8.50 8.16 1mv4A6 CYS 249 HA 0.00 0.06 0.38 -0.75 4.58 4.27 1mv4A6 CYS 249 HB2 0.00 0.05 -0.33 -0.04 2.97 2.65 1mv4A6 CYS 249 HB3 0.00 -0.09 0.35 -0.04 2.97 3.19 1mv4A6 GLY 250 H 0.00 0.19 -0.81 -0.55 8.43 7.26 1mv4A6 GLY 250 HA2 0.00 0.13 0.41 -0.51 4.01 4.04 1mv4A6 GLY 250 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1mv4A6 LYS 251 H 0.00 0.08 -0.05 -0.55 8.42 7.90 1mv4A6 LYS 251 HA 0.00 0.13 0.37 -0.75 4.32 4.07 1mv4A6 LYS 251 HB2 -0.00 0.01 -0.38 -0.04 1.87 1.45 1mv4A6 LYS 251 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 1mv4A6 LYS 251 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 1mv4A6 LYS 251 HG3 0.00 -0.01 0.19 -0.04 1.46 1.60 1mv4A6 LYS 251 HD2 -0.00 0.15 0.15 -0.04 1.69 1.96 1mv4A6 LYS 251 HD3 -0.00 -0.09 0.04 -0.04 1.68 1.58 1mv4A6 LYS 251 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1mv4A6 LYS 251 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 1mv4A6 SER 252 H 0.00 0.20 0.01 -0.55 8.46 8.12 1mv4A6 SER 252 HA 0.00 0.33 1.01 -0.75 4.49 5.07 1mv4A6 SER 252 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 1mv4A6 SER 252 HB3 0.00 -0.08 0.20 -0.04 3.93 4.02 1mv4A6 ILE 253 H 0.00 0.12 -0.08 -0.55 8.25 7.75 1mv4A6 ILE 253 HA 0.00 0.07 0.33 -0.75 4.18 3.83 1mv4A6 ILE 253 HB 0.01 0.10 0.10 -0.04 1.89 2.06 1mv4A6 ILE 253 HG12 0.00 -0.12 0.02 -0.04 1.49 1.35 1mv4A6 ILE 253 HG13 0.00 0.12 -0.11 -0.04 1.21 1.19 1mv4A6 ILE 253 HG23 0.01 0.02 -0.07 -0.04 0.93 0.85 1mv4A6 ILE 253 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.78 1mv4A6 ASP 254 H 0.01 0.13 -0.43 -0.55 8.40 7.56 1mv4A6 ASP 254 HA 0.02 0.06 0.35 -0.75 4.63 4.31 1mv4A6 ASP 254 HB2 0.01 -0.05 0.10 -0.04 2.71 2.74 1mv4A6 ASP 254 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 1mv4A6 ASP 255 H 0.01 0.15 0.00 -0.55 8.40 8.01 1mv4A6 ASP 255 HA 0.02 0.00 0.36 -0.75 4.63 4.25 1mv4A6 ASP 255 HB2 0.00 0.10 0.13 -0.04 2.71 2.89 1mv4A6 ASP 255 HB3 -0.00 -0.01 0.04 -0.04 2.70 2.69 1mv4A6 LEU 256 H 0.01 0.36 -0.68 -0.55 8.37 7.51 1mv4A6 LEU 256 HA -0.01 0.02 0.35 -0.75 4.35 3.95 1mv4A6 LEU 256 HB2 0.00 -0.08 0.12 -0.04 1.64 1.65 1mv4A6 LEU 256 HB3 0.01 -0.01 0.13 -0.04 1.64 1.73 1mv4A6 LEU 256 HG -0.00 -0.04 -0.04 -0.04 1.64 1.52 1mv4A6 LEU 256 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 1mv4A6 LEU 256 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.73 1mv4A6 GLU 257 H 0.02 0.51 0.16 -0.55 8.60 8.75 1mv4A6 GLU 257 HA 0.04 -0.01 0.38 -0.75 4.29 3.94 1mv4A6 GLU 257 HB2 0.06 0.08 0.16 -0.04 2.09 2.34 1mv4A6 GLU 257 HB3 0.07 -0.03 0.07 -0.04 1.99 2.06 1mv4A6 GLU 257 HG2 0.03 -0.03 0.08 -0.04 2.34 2.38 1mv4A6 GLU 257 HG3 0.02 0.12 0.12 -0.04 2.34 2.57 1mv4A6 ASP 258 H 0.07 0.54 -0.29 -0.55 8.40 8.16 1mv4A6 ASP 258 HA 0.40 -0.00 0.37 -0.75 4.63 4.65 1mv4A6 ASP 258 HB2 0.07 0.11 0.12 -0.04 2.71 2.96 1mv4A6 ASP 258 HB3 0.02 0.03 0.10 -0.04 2.70 2.81 1mv4A6 GLU 259 H -0.05 0.77 0.14 -0.55 8.60 8.92 1mv4A6 GLU 259 HA -0.22 -0.05 0.36 -0.75 4.29 3.62 1mv4A6 GLU 259 HB2 -0.05 0.31 0.23 -0.04 2.09 2.55 1mv4A6 GLU 259 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.86 1mv4A6 GLU 259 HG2 -0.04 -0.02 0.04 -0.04 2.34 2.27 1mv4A6 GLU 259 HG3 -0.08 -0.04 0.09 -0.04 2.34 2.28 1mv4A6 LEU 260 H -0.06 0.41 -0.95 -0.55 8.37 7.22 1mv4A6 LEU 260 HA -0.06 0.01 0.46 -0.75 4.35 4.01 1mv4A6 LEU 260 HB2 -0.00 0.15 -0.03 -0.04 1.64 1.72 1mv4A6 LEU 260 HB3 0.04 0.03 0.30 -0.04 1.64 1.97 1mv4A6 LEU 260 HG -0.02 -0.03 -0.01 -0.04 1.64 1.54 1mv4A6 LEU 260 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 1mv4A6 LEU 260 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1mv4A6 TYR 261 H 0.14 0.57 0.25 -0.55 8.29 8.70 1mv4A6 TYR 261 HA 0.01 -0.03 0.41 -0.75 4.56 4.20 1mv4A6 TYR 261 HB2 0.01 -0.05 0.13 -0.04 3.06 3.11 1mv4A6 TYR 261 HB3 0.00 0.09 0.24 -0.04 2.98 3.28 1mv4A6 TYR 261 HD2 0.01 -0.04 -0.17 -0.04 7.15 6.91 1mv4A6 TYR 261 HE2 0.01 -0.06 -0.01 -0.04 6.85 6.74 1mv4A6 ALA 262 H -1.17 0.57 -0.42 -0.55 8.40 6.83 1mv4A6 ALA 262 HA -0.22 -0.01 0.44 -0.75 4.34 3.79 1mv4A6 ALA 262 HB3 -0.62 0.03 0.03 -0.04 1.41 0.80 1mv4A6 GLN 263 H -0.18 0.62 -0.06 -0.55 8.47 8.31 1mv4A6 GLN 263 HA -0.03 -0.03 0.43 -0.75 4.36 3.98 1mv4A6 GLN 263 HB2 -0.07 0.31 0.42 -0.04 2.15 2.77 1mv4A6 GLN 263 HB3 -0.03 -0.10 0.04 -0.04 2.02 1.88 1mv4A6 GLN 263 HG2 -0.04 -0.05 0.05 -0.04 2.40 2.33 1mv4A6 GLN 263 HG3 -0.01 -0.08 0.09 -0.04 2.39 2.35 1mv4A6 GLN 263 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 1mv4A6 GLN 263 HE22 -0.04 -0.03 -0.04 -0.04 7.69 7.54 1mv4A6 LYS 264 H -0.00 0.44 -0.44 -0.55 8.42 7.87 1mv4A6 LYS 264 HA 0.08 0.07 0.55 -0.75 4.32 4.26 1mv4A6 LYS 264 HB2 0.09 0.07 0.20 -0.04 1.87 2.19 1mv4A6 LYS 264 HB3 0.06 -0.04 0.07 -0.04 1.79 1.84 1mv4A6 LYS 264 HG2 0.03 0.17 -0.11 -0.04 1.46 1.51 1mv4A6 LYS 264 HG3 0.04 -0.05 -0.05 -0.04 1.46 1.36 1mv4A6 LYS 264 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 1mv4A6 LYS 264 HD3 -0.04 -0.05 -0.21 -0.04 1.68 1.34 1mv4A6 LYS 264 HE2 -0.04 0.11 0.04 -0.04 2.99 3.05 1mv4A6 LYS 264 HE3 -0.01 -0.21 -0.33 -0.04 2.99 2.39 1mv4A6 LEU 265 H 0.10 0.64 0.18 -0.55 8.37 8.75 1mv4A6 LEU 265 HA 0.09 0.01 0.47 -0.75 4.35 4.16 1mv4A6 LEU 265 HB2 0.14 0.14 0.21 -0.04 1.64 2.09 1mv4A6 LEU 265 HB3 0.08 0.00 0.04 -0.04 1.64 1.73 1mv4A6 LEU 265 HG 0.07 -0.03 0.09 -0.04 1.64 1.73 1mv4A6 LEU 265 HD13 0.10 -0.01 0.04 -0.04 0.93 1.02 1mv4A6 LEU 265 HD23 0.07 0.00 0.02 -0.04 0.89 0.95 1mv4A6 LYS 266 H 0.05 0.48 -0.49 -0.55 8.42 7.90 1mv4A6 LYS 266 HA 0.03 0.04 0.62 -0.75 4.32 4.25 1mv4A6 LYS 266 HB2 -0.00 0.07 0.07 -0.04 1.87 1.97 1mv4A6 LYS 266 HB3 0.02 0.02 0.10 -0.04 1.79 1.88 1mv4A6 LYS 266 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.37 1mv4A6 LYS 266 HG3 0.01 -0.06 0.09 -0.04 1.46 1.45 1mv4A6 LYS 266 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.58 1mv4A6 LYS 266 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1mv4A6 LYS 266 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1mv4A6 LYS 266 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1mv4A6 TYR 267 H 0.17 0.36 -0.33 -0.55 8.29 7.94 1mv4A6 TYR 267 HA -0.00 0.03 0.57 -0.75 4.56 4.41 1mv4A6 TYR 267 HB2 -0.01 0.05 0.24 -0.04 3.06 3.31 1mv4A6 TYR 267 HB3 0.00 0.17 0.46 -0.04 2.98 3.57 1mv4A6 TYR 267 HD2 0.00 0.03 0.03 -0.04 7.15 7.17 1mv4A6 TYR 267 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1mv4A6 LYS 268 H 0.08 0.49 -0.06 -0.55 8.42 8.38 1mv4A6 LYS 268 HA -0.33 0.10 0.67 -0.75 4.32 4.00 1mv4A6 LYS 268 HB2 0.06 0.02 0.08 -0.04 1.87 1.99 1mv4A6 LYS 268 HB3 0.04 0.06 0.12 -0.04 1.79 1.97 1mv4A6 LYS 268 HG2 -0.04 -0.05 -0.06 -0.04 1.46 1.27 1mv4A6 LYS 268 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.44 1mv4A6 LYS 268 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 1mv4A6 LYS 268 HD3 0.04 0.02 -0.01 -0.04 1.68 1.68 1mv4A6 LYS 268 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1mv4A6 LYS 268 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1mv4A6 ALA 269 H -0.00 0.37 -0.23 -0.55 8.40 7.99 1mv4A6 ALA 269 HA -0.01 0.04 0.51 -0.75 4.34 4.13 1mv4A6 ALA 269 HB3 0.01 0.00 0.19 -0.04 1.41 1.57 1mv4A6 ILE 270 H -0.05 0.34 -0.43 -0.55 8.25 7.57 1mv4A6 ILE 270 HA -0.02 0.08 0.57 -0.75 4.18 4.05 1mv4A6 ILE 270 HB -0.01 0.16 0.17 -0.04 1.89 2.17 1mv4A6 ILE 270 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.34 1mv4A6 ILE 270 HG13 -0.01 -0.04 0.04 -0.04 1.21 1.16 1mv4A6 ILE 270 HG23 -0.04 -0.05 0.12 -0.04 0.93 0.92 1mv4A6 ILE 270 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 1mv4A6 SER 271 H -0.19 0.47 -0.16 -0.55 8.46 8.03 1mv4A6 SER 271 HA -0.11 0.03 0.40 -0.75 4.49 4.05 1mv4A6 SER 271 HB2 -0.22 -0.06 0.11 -0.04 3.95 3.74 1mv4A6 SER 271 HB3 -0.47 0.24 0.26 -0.04 3.93 3.92 1mv4A6 GLU 272 H -0.08 0.53 -0.28 -0.55 8.60 8.22 1mv4A6 GLU 272 HA -0.04 0.04 0.48 -0.75 4.29 4.00 1mv4A6 GLU 272 HB2 -0.03 0.16 0.16 -0.04 2.09 2.35 1mv4A6 GLU 272 HB3 0.02 0.03 0.11 -0.04 1.99 2.10 1mv4A6 GLU 272 HG2 0.10 0.01 -0.04 -0.04 2.34 2.37 1mv4A6 GLU 272 HG3 0.04 -0.07 0.02 -0.04 2.34 2.29 1mv4A6 GLU 273 H -0.00 0.51 -0.15 -0.55 8.60 8.41 1mv4A6 GLU 273 HA 0.06 -0.02 0.34 -0.75 4.29 3.92 1mv4A6 GLU 273 HB2 0.01 0.20 0.24 -0.04 2.09 2.50 1mv4A6 GLU 273 HB3 0.00 0.03 0.12 -0.04 1.99 2.11 1mv4A6 GLU 273 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1mv4A6 GLU 273 HG3 0.01 -0.06 0.12 -0.04 2.34 2.38 1mv4A6 LEU 274 H -0.01 0.33 -0.84 -0.55 8.37 7.30 1mv4A6 LEU 274 HA 0.00 0.05 0.56 -0.75 4.35 4.21 1mv4A6 LEU 274 HB2 -0.02 0.08 0.07 -0.04 1.64 1.73 1mv4A6 LEU 274 HB3 -0.03 0.14 0.23 -0.04 1.64 1.94 1mv4A6 LEU 274 HG -0.01 -0.04 -0.00 -0.04 1.64 1.55 1mv4A6 LEU 274 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 1mv4A6 LEU 274 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 1mv4A6 ASP 275 H -0.03 0.62 0.18 -0.55 8.40 8.62 1mv4A6 ASP 275 HA -0.03 0.02 0.39 -0.75 4.63 4.26 1mv4A6 ASP 275 HB2 -0.07 0.16 0.27 -0.04 2.71 3.03 1mv4A6 ASP 275 HB3 -0.12 -0.01 -0.02 -0.04 2.70 2.51 1mv4A6 HIS 276 H 0.06 0.82 -0.20 -0.55 8.41 8.54 1mv4A6 HIS 276 HA -0.01 0.02 0.51 -0.75 4.63 4.39 1mv4A6 HIS 276 HB2 -0.02 0.25 0.01 -0.04 3.26 3.47 1mv4A6 HIS 276 HB3 -0.01 0.02 -0.09 -0.04 3.20 3.08 1mv4A6 HIS 276 HD2 -0.01 -0.03 0.02 -0.04 6.97 6.90 1mv4A6 HIS 276 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.66 1mv4A6 ALA 277 H 0.07 0.33 -0.44 -0.55 8.40 7.80 1mv4A6 ALA 277 HA 0.03 -0.04 0.43 -0.75 4.34 4.00 1mv4A6 ALA 277 HB3 0.02 -0.01 0.25 -0.04 1.41 1.63 1mv4A6 LEU 278 H 0.02 0.44 -0.29 -0.55 8.37 8.00 1mv4A6 LEU 278 HA 0.01 0.11 0.63 -0.75 4.35 4.35 1mv4A6 LEU 278 HB2 0.00 0.04 0.07 -0.04 1.64 1.70 1mv4A6 LEU 278 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 1mv4A6 LEU 278 HG 0.00 0.02 0.04 -0.04 1.64 1.67 1mv4A6 LEU 278 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1mv4A6 LEU 278 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 1mv4A6 LYS 279 H 0.03 0.57 -0.02 -0.55 8.42 8.45 1mv4A6 LYS 279 HA 0.01 -0.02 0.34 -0.75 4.32 3.90 1mv4A6 LYS 279 HB2 -0.03 0.21 0.18 -0.04 1.87 2.19 1mv4A6 LYS 279 HB3 0.12 -0.01 0.15 -0.04 1.79 2.01 1mv4A6 LYS 279 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.43 1mv4A6 LYS 279 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1mv4A6 LYS 279 HD2 -0.16 -0.00 -0.03 -0.04 1.69 1.46 1mv4A6 LYS 279 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1mv4A6 LYS 279 HE2 -0.08 0.02 -0.01 -0.04 2.99 2.88 1mv4A6 LYS 279 HE3 -0.18 -0.02 -0.04 -0.04 2.99 2.71 1mv4A6 ASP 280 H 0.07 0.66 -0.37 -0.55 8.40 8.22 1mv4A6 ASP 280 HA 0.04 -0.03 0.38 -0.75 4.63 4.27 1mv4A6 ASP 280 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 1mv4A6 ASP 280 HB3 0.02 0.20 0.06 -0.04 2.70 2.94 1mv4A6 MET 281 H 0.02 0.34 -0.49 -0.55 8.47 7.79 1mv4A6 MET 281 HA 0.01 0.05 0.72 -0.75 4.52 4.55 1mv4A6 MET 281 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 1mv4A6 MET 281 HB3 0.01 0.14 0.18 -0.04 2.03 2.32 1mv4A6 MET 281 HG2 0.00 -0.02 0.10 -0.04 2.63 2.67 1mv4A6 MET 281 HG3 0.00 -0.05 0.20 -0.04 2.56 2.68 1mv4A6 MET 281 HE3 0.00 -0.01 0.02 -0.04 2.10 2.08 1mv4A6 THR 282 H 0.02 0.39 -0.66 -0.55 8.28 7.48 1mv4A6 THR 282 HA 0.01 0.06 0.34 -0.75 4.39 4.04 1mv4A6 THR 282 HB 0.00 -0.30 0.14 -0.04 4.32 4.12 1mv4A6 THR 282 HG23 0.01 0.02 0.06 -0.04 1.22 1.27 1mv4A6 SER 283 H 0.00 0.08 0.15 -0.55 8.46 8.15 1mv4A6 SER 283 HA 0.00 0.29 0.86 -0.75 4.49 4.88 1mv4A6 SER 283 HB2 -0.00 -0.00 0.01 -0.04 3.95 3.92 1mv4A6 SER 283 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.91 1mv4A6 ILE 284 H 0.00 0.09 -0.13 -0.55 8.25 7.66 1mv4A6 ILE 284 HA 0.00 0.02 0.16 -0.75 4.18 3.61 1mv4A6 ILE 284 HB 0.00 0.09 -0.12 -0.04 1.89 1.82 1mv4A6 ILE 284 HG12 0.00 0.13 -0.28 -0.04 1.49 1.30 1mv4A6 ILE 284 HG13 0.00 -0.00 -0.07 -0.04 1.21 1.09 1mv4A6 ILE 284 HG23 0.00 -0.01 0.02 -0.04 0.93 0.90 1mv4A6 ILE 284 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78