============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 5 1.000 1.926 -5.055 9.999 -99.200 -91.000 TYR 8 0.840 5.514 -8.920 -0.793 -99.200 -91.000 PHE 9 1.000 1.392 -10.689 0.538 -99.200 -91.000 TYR 30 0.840 2.225 2.456 2.403 -99.200 -91.000 TRP 38 1.040 -0.803 11.194 4.575 -99.200 -91.000 TRP6 38 1.020 -0.389 8.906 4.887 -99.200 -91.000 HIS 43 0.900 -0.626 17.229 6.619 -99.200 -91.000 HIS 55 0.900 8.840 17.302 -7.391 -99.200 -91.000 TYR 62 0.840 -0.876 -1.512 -13.518 -99.200 -91.000 TRP 71 1.040 -2.017 -12.454 3.860 -99.200 -91.000 TRP6 71 1.020 -3.354 -11.792 5.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1hA12 GLY 244 HA2 0.32 -0.10 0.16 -0.51 4.01 3.88 1t1hA12 GLY 244 HA3 0.29 0.01 0.07 -0.51 4.01 3.86 1t1hA12 SER 245 H 0.47 0.08 0.00 -0.55 8.46 8.47 1t1hA12 SER 245 HA 0.11 0.21 0.73 -0.75 4.49 4.79 1t1hA12 SER 245 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 1t1hA12 SER 245 HB3 0.08 -0.03 -0.00 -0.04 3.93 3.93 1t1hA12 PRO 246 HA -0.16 0.10 0.29 -0.51 4.44 4.17 1t1hA12 PRO 246 HB2 0.02 0.01 -0.05 -0.04 2.28 2.22 1t1hA12 PRO 246 HB3 0.13 0.04 0.04 -0.04 2.02 2.18 1t1hA12 PRO 246 HG2 0.04 -0.00 0.06 -0.04 2.03 2.08 1t1hA12 PRO 246 HG3 0.07 0.13 0.03 -0.04 2.03 2.22 1t1hA12 PRO 246 HD2 0.01 -0.03 0.19 -0.04 3.68 3.81 1t1hA12 PRO 246 HD3 0.07 0.46 0.44 -0.04 3.65 4.58 1t1hA12 GLU 247 H -0.10 0.01 -0.28 -0.55 8.60 7.68 1t1hA12 GLU 247 HA -0.36 0.19 0.47 -0.75 4.29 3.84 1t1hA12 GLU 247 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 1t1hA12 GLU 247 HB3 -0.03 0.05 0.03 -0.04 1.99 1.99 1t1hA12 GLU 247 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1t1hA12 GLU 247 HG3 -0.01 0.00 0.06 -0.04 2.34 2.34 1t1hA12 PHE 248 H 0.03 0.07 -0.05 -0.55 8.34 7.84 1t1hA12 PHE 248 HA -0.12 0.28 0.96 -0.75 4.62 4.99 1t1hA12 PHE 248 HB2 -0.04 -0.05 0.11 -0.04 3.15 3.13 1t1hA12 PHE 248 HB3 -0.04 0.00 0.10 -0.04 3.06 3.08 1t1hA12 PHE 248 HD2 -0.07 -0.01 -0.11 -0.04 7.28 7.05 1t1hA12 PHE 248 HE2 -0.07 -0.02 -0.11 -0.04 7.38 7.14 1t1hA12 PHE 248 HZ -0.06 0.01 -0.06 -0.04 7.32 7.16 1t1hA12 PRO 249 HA 0.06 0.19 0.81 -0.51 4.44 4.99 1t1hA12 PRO 249 HB2 -0.31 -0.10 -0.00 -0.04 2.28 1.83 1t1hA12 PRO 249 HB3 -0.00 0.08 0.05 -0.04 2.02 2.11 1t1hA12 PRO 249 HG2 -0.46 -0.07 -0.04 -0.04 2.03 1.42 1t1hA12 PRO 249 HG3 -0.17 0.20 -0.02 -0.04 2.03 2.00 1t1hA12 PRO 249 HD2 -0.17 -0.08 0.12 -0.04 3.68 3.51 1t1hA12 PRO 249 HD3 -0.17 0.09 -0.59 -0.04 3.65 2.94 1t1hA12 GLU 250 H 0.10 0.20 0.10 -0.55 8.60 8.46 1t1hA12 GLU 250 HA 0.15 0.20 0.38 -0.75 4.29 4.26 1t1hA12 GLU 250 HB2 0.07 0.00 0.11 -0.04 2.09 2.23 1t1hA12 GLU 250 HB3 -0.01 0.02 0.22 -0.04 1.99 2.18 1t1hA12 GLU 250 HG2 0.24 0.03 0.00 -0.04 2.34 2.57 1t1hA12 GLU 250 HG3 0.12 0.01 0.04 -0.04 2.34 2.46 1t1hA12 TYR 251 H -0.09 -0.00 -0.86 -0.55 8.29 6.78 1t1hA12 TYR 251 HA -0.09 0.21 0.84 -0.75 4.56 4.77 1t1hA12 TYR 251 HB2 -0.21 -0.04 0.11 -0.04 3.06 2.88 1t1hA12 TYR 251 HB3 -0.11 -0.01 -0.10 -0.04 2.98 2.72 1t1hA12 TYR 251 HD2 -0.41 -0.05 -0.03 -0.04 7.15 6.62 1t1hA12 TYR 251 HE2 -0.27 0.02 -0.02 -0.04 6.85 6.54 1t1hA12 PHE 252 H -0.11 0.35 -0.27 -0.55 8.34 7.76 1t1hA12 PHE 252 HA -0.14 0.15 0.73 -0.75 4.62 4.60 1t1hA12 PHE 252 HB2 -0.56 -0.06 0.02 -0.04 3.15 2.50 1t1hA12 PHE 252 HB3 -0.53 0.09 0.06 -0.04 3.06 2.64 1t1hA12 PHE 252 HD2 -0.32 0.05 -0.02 -0.04 7.28 6.95 1t1hA12 PHE 252 HE2 0.16 0.07 -0.10 -0.04 7.38 7.47 1t1hA12 PHE 252 HZ 0.22 -0.01 -0.03 -0.04 7.32 7.47 1t1hA12 ARG 253 H -0.13 0.21 0.14 -0.55 8.46 8.13 1t1hA12 ARG 253 HA -0.16 0.04 0.42 -0.75 4.34 3.88 1t1hA12 ARG 253 HB2 -0.64 0.11 0.10 -0.04 1.90 1.43 1t1hA12 ARG 253 HB3 -0.35 -0.02 0.12 -0.04 1.80 1.51 1t1hA12 ARG 253 HG2 -0.13 -0.00 -0.22 -0.04 1.67 1.28 1t1hA12 ARG 253 HG3 -0.42 -0.06 -0.16 -0.04 1.67 0.99 1t1hA12 ARG 253 HD2 -1.03 -0.05 -0.08 -0.04 3.22 2.01 1t1hA12 ARG 253 HD3 -0.37 -0.03 -0.08 -0.04 3.22 2.71 1t1hA12 CYS 254 H 0.01 0.51 0.37 -0.55 8.50 8.84 1t1hA12 CYS 254 HA 0.09 0.13 0.61 -0.75 4.58 4.66 1t1hA12 CYS 254 HB2 0.07 -0.02 0.21 -0.04 2.97 3.19 1t1hA12 CYS 254 HB3 0.03 0.03 0.38 -0.04 2.97 3.36 1t1hA12 PRO 255 HA 0.05 0.15 0.26 -0.51 4.44 4.39 1t1hA12 PRO 255 HB2 -0.17 0.06 0.07 -0.04 2.28 2.20 1t1hA12 PRO 255 HB3 -0.05 0.08 0.07 -0.04 2.02 2.07 1t1hA12 PRO 255 HG2 -0.45 -0.02 -0.05 -0.04 2.03 1.47 1t1hA12 PRO 255 HG3 -0.03 0.03 0.02 -0.04 2.03 2.01 1t1hA12 PRO 255 HD2 -0.41 -0.06 0.22 -0.04 3.68 3.38 1t1hA12 PRO 255 HD3 0.11 0.42 0.30 -0.04 3.65 4.44 1t1hA12 ILE 256 H -0.09 -0.11 -0.83 -0.55 8.25 6.67 1t1hA12 ILE 256 HA -0.07 0.26 0.71 -0.75 4.18 4.33 1t1hA12 ILE 256 HB 0.00 -0.20 0.12 -0.04 1.89 1.77 1t1hA12 ILE 256 HG12 -0.01 0.12 -0.09 -0.04 1.49 1.46 1t1hA12 ILE 256 HG13 -0.33 -0.09 -0.09 -0.04 1.21 0.66 1t1hA12 ILE 256 HG23 0.12 0.04 -0.09 -0.04 0.93 0.97 1t1hA12 ILE 256 HD13 0.15 -0.01 -0.08 -0.04 0.88 0.90 1t1hA12 SER 257 H 0.01 -0.04 0.07 -0.55 8.46 7.95 1t1hA12 SER 257 HA 0.01 0.27 0.62 -0.75 4.49 4.64 1t1hA12 SER 257 HB2 0.03 -0.11 0.00 -0.04 3.95 3.83 1t1hA12 SER 257 HB3 0.03 0.10 0.09 -0.04 3.93 4.10 1t1hA12 LEU 258 H 0.03 0.11 -0.28 -0.55 8.37 7.68 1t1hA12 LEU 258 HA 0.06 0.15 0.30 -0.75 4.35 4.11 1t1hA12 LEU 258 HB2 0.06 -0.02 -0.17 -0.04 1.64 1.47 1t1hA12 LEU 258 HB3 0.04 0.12 0.30 -0.04 1.64 2.06 1t1hA12 LEU 258 HG 0.14 -0.00 -0.02 -0.04 1.64 1.72 1t1hA12 LEU 258 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.95 1t1hA12 LEU 258 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 1t1hA12 GLU 259 H 0.03 -0.02 0.01 -0.55 8.60 8.07 1t1hA12 GLU 259 HA 0.04 0.40 0.50 -0.75 4.29 4.47 1t1hA12 GLU 259 HB2 0.05 -0.06 0.03 -0.04 2.09 2.06 1t1hA12 GLU 259 HB3 0.04 0.25 0.01 -0.04 1.99 2.25 1t1hA12 GLU 259 HG2 0.03 0.08 -0.04 -0.04 2.34 2.37 1t1hA12 GLU 259 HG3 0.03 -0.11 0.02 -0.04 2.34 2.24 1t1hA12 LEU 260 H 0.07 0.22 0.03 -0.55 8.37 8.14 1t1hA12 LEU 260 HA -0.04 0.09 0.54 -0.75 4.35 4.18 1t1hA12 LEU 260 HB2 0.16 -0.01 0.07 -0.04 1.64 1.82 1t1hA12 LEU 260 HB3 0.17 0.10 0.18 -0.04 1.64 2.05 1t1hA12 LEU 260 HG 0.40 -0.04 -0.10 -0.04 1.64 1.86 1t1hA12 LEU 260 HD13 0.16 0.09 0.10 -0.04 0.93 1.24 1t1hA12 LEU 260 HD23 -0.75 0.01 -0.17 -0.04 0.89 -0.06 1t1hA12 MET 261 H 0.05 -0.07 -0.94 -0.55 8.47 6.96 1t1hA12 MET 261 HA 0.05 -0.12 0.21 -0.75 4.52 3.92 1t1hA12 MET 261 HB2 0.07 0.38 -0.28 -0.04 2.15 2.29 1t1hA12 MET 261 HB3 0.06 -0.18 -0.08 -0.04 2.03 1.79 1t1hA12 MET 261 HG2 0.08 -0.21 0.03 -0.04 2.63 2.49 1t1hA12 MET 261 HG3 0.08 0.07 -0.05 -0.04 2.56 2.62 1t1hA12 MET 261 HE3 0.11 0.09 -0.32 -0.04 2.10 1.93 1t1hA12 LYS 262 H 0.04 -0.10 -0.02 -0.55 8.42 7.79 1t1hA12 LYS 262 HA 0.06 0.27 0.62 -0.75 4.32 4.52 1t1hA12 LYS 262 HB2 0.03 -0.13 0.02 -0.04 1.87 1.75 1t1hA12 LYS 262 HB3 0.04 0.07 -0.01 -0.04 1.79 1.85 1t1hA12 LYS 262 HG2 0.05 0.12 -0.11 -0.04 1.46 1.48 1t1hA12 LYS 262 HG3 0.05 -0.12 -0.95 -0.04 1.46 0.41 1t1hA12 LYS 262 HD2 0.03 0.05 -0.07 -0.04 1.69 1.66 1t1hA12 LYS 262 HD3 0.04 0.02 -0.10 -0.04 1.68 1.60 1t1hA12 LYS 262 HE2 0.03 -0.10 -0.04 -0.04 2.99 2.84 1t1hA12 LYS 262 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 1t1hA12 ASP 263 H 0.02 -0.02 0.08 -0.55 8.40 7.93 1t1hA12 ASP 263 HA -0.00 0.29 0.79 -0.75 4.63 4.95 1t1hA12 ASP 263 HB2 0.01 0.10 -0.04 -0.04 2.71 2.74 1t1hA12 ASP 263 HB3 -0.00 -0.12 0.17 -0.04 2.70 2.71 1t1hA12 PRO 264 HA -0.01 0.06 0.40 -0.51 4.44 4.37 1t1hA12 PRO 264 HB2 -0.04 0.07 -0.19 -0.04 2.28 2.07 1t1hA12 PRO 264 HB3 0.01 0.02 -0.21 -0.04 2.02 1.80 1t1hA12 PRO 264 HG2 -0.05 0.15 0.12 -0.04 2.03 2.21 1t1hA12 PRO 264 HG3 0.00 0.03 -0.19 -0.04 2.03 1.83 1t1hA12 PRO 264 HD2 -0.07 0.18 0.21 -0.04 3.68 3.96 1t1hA12 PRO 264 HD3 0.00 0.23 -0.03 -0.04 3.65 3.81 1t1hA12 VAL 265 H -0.05 0.61 0.34 -0.55 8.24 8.59 1t1hA12 VAL 265 HA -0.11 0.10 1.05 -0.75 4.13 4.42 1t1hA12 VAL 265 HB -0.08 0.07 -0.07 -0.04 2.12 1.99 1t1hA12 VAL 265 HG13 -0.07 -0.00 -0.15 -0.04 0.97 0.70 1t1hA12 VAL 265 HG23 -0.07 -0.02 0.09 -0.04 0.95 0.91 1t1hA12 ILE 266 H -0.11 0.74 0.45 -0.55 8.25 8.78 1t1hA12 ILE 266 HA -0.13 0.47 1.06 -0.75 4.18 4.82 1t1hA12 ILE 266 HB -0.09 -0.12 0.06 -0.04 1.89 1.70 1t1hA12 ILE 266 HG12 -0.07 0.06 -0.05 -0.04 1.49 1.39 1t1hA12 ILE 266 HG13 -0.10 0.03 -0.29 -0.04 1.21 0.81 1t1hA12 ILE 266 HG23 -0.06 0.04 -0.15 -0.04 0.93 0.72 1t1hA12 ILE 266 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.70 1t1hA12 VAL 267 H -0.10 0.56 0.33 -0.55 8.24 8.48 1t1hA12 VAL 267 HA -0.05 0.27 0.73 -0.75 4.13 4.33 1t1hA12 VAL 267 HB -0.06 0.07 0.00 -0.04 2.12 2.09 1t1hA12 VAL 267 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.85 1t1hA12 VAL 267 HG23 -0.11 0.04 -0.30 -0.04 0.95 0.54 1t1hA12 SER 268 H -0.02 0.13 0.16 -0.55 8.46 8.19 1t1hA12 SER 268 HA -0.01 0.09 0.51 -0.75 4.49 4.33 1t1hA12 SER 268 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.95 1t1hA12 SER 268 HB3 0.01 0.11 0.18 -0.04 3.93 4.20 1t1hA12 THR 269 H -0.01 0.18 0.16 -0.55 8.28 8.05 1t1hA12 THR 269 HA -0.01 0.05 0.35 -0.75 4.39 4.03 1t1hA12 THR 269 HB 0.01 0.22 0.38 -0.04 4.32 4.89 1t1hA12 THR 269 HG23 0.02 -0.01 0.00 -0.04 1.22 1.19 1t1hA12 GLY 270 H -0.03 0.30 -0.58 -0.55 8.43 7.57 1t1hA12 GLY 270 HA2 -0.05 0.04 0.26 -0.51 4.01 3.76 1t1hA12 GLY 270 HA3 -0.03 0.15 0.67 -0.51 4.01 4.29 1t1hA12 GLN 271 H -0.07 0.16 -0.15 -0.55 8.47 7.86 1t1hA12 GLN 271 HA -0.25 0.08 0.44 -0.75 4.36 3.88 1t1hA12 GLN 271 HB2 -0.04 0.00 0.00 -0.04 2.15 2.07 1t1hA12 GLN 271 HB3 -0.09 0.02 0.07 -0.04 2.02 1.98 1t1hA12 GLN 271 HG2 -0.37 0.00 -0.38 -0.04 2.40 1.61 1t1hA12 GLN 271 HG3 -0.37 -0.01 -0.06 -0.04 2.39 1.91 1t1hA12 GLN 271 HE21 0.20 0.12 -0.04 -0.04 6.97 7.21 1t1hA12 GLN 271 HE22 0.34 -0.09 0.04 -0.04 7.69 7.95 1t1hA12 THR 272 H -0.61 0.20 0.14 -0.55 8.28 7.46 1t1hA12 THR 272 HA -0.24 0.44 0.78 -0.75 4.39 4.62 1t1hA12 THR 272 HB -0.14 0.13 0.15 -0.04 4.32 4.42 1t1hA12 THR 272 HG23 -0.09 -0.06 -0.36 -0.04 1.22 0.68 1t1hA12 TYR 273 H -0.16 0.48 0.16 -0.55 8.29 8.22 1t1hA12 TYR 273 HA -0.00 0.25 0.80 -0.75 4.56 4.86 1t1hA12 TYR 273 HB2 -0.07 0.01 -0.01 -0.04 3.06 2.95 1t1hA12 TYR 273 HB3 0.01 -0.12 0.17 -0.04 2.98 2.99 1t1hA12 TYR 273 HD2 0.01 0.05 0.01 -0.04 7.15 7.18 1t1hA12 TYR 273 HE2 0.08 0.03 -0.01 -0.04 6.85 6.91 1t1hA12 GLU 274 H 0.14 0.15 0.18 -0.55 8.60 8.53 1t1hA12 GLU 274 HA 0.02 0.28 0.72 -0.75 4.29 4.56 1t1hA12 GLU 274 HB2 0.06 0.05 0.14 -0.04 2.09 2.29 1t1hA12 GLU 274 HB3 0.04 -0.03 0.12 -0.04 1.99 2.08 1t1hA12 GLU 274 HG2 0.02 0.17 0.17 -0.04 2.34 2.66 1t1hA12 GLU 274 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 1t1hA12 ARG 275 H -0.01 0.37 0.30 -0.55 8.46 8.57 1t1hA12 ARG 275 HA -0.06 0.03 0.35 -0.75 4.34 3.91 1t1hA12 ARG 275 HB2 -0.02 0.01 0.17 -0.04 1.90 2.02 1t1hA12 ARG 275 HB3 -0.03 0.07 0.01 -0.04 1.80 1.81 1t1hA12 ARG 275 HG2 -0.05 0.01 0.06 -0.04 1.67 1.65 1t1hA12 ARG 275 HG3 -0.04 0.05 0.16 -0.04 1.67 1.81 1t1hA12 ARG 275 HD2 -0.04 0.04 -0.02 -0.04 3.22 3.16 1t1hA12 ARG 275 HD3 -0.02 0.02 0.03 -0.04 3.22 3.20 1t1hA12 SER 276 H 0.00 0.11 -0.14 -0.55 8.46 7.88 1t1hA12 SER 276 HA 0.00 0.13 0.24 -0.75 4.49 4.11 1t1hA12 SER 276 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 1t1hA12 SER 276 HB3 0.02 -0.03 -0.01 -0.04 3.93 3.87 1t1hA12 SER 277 H 0.01 0.14 -0.52 -0.55 8.46 7.54 1t1hA12 SER 277 HA 0.08 0.25 0.86 -0.75 4.49 4.92 1t1hA12 SER 277 HB2 0.05 0.01 0.18 -0.04 3.95 4.14 1t1hA12 SER 277 HB3 0.09 0.01 0.05 -0.04 3.93 4.03 1t1hA12 ILE 278 H -0.05 0.58 0.13 -0.55 8.25 8.36 1t1hA12 ILE 278 HA -0.78 0.16 0.44 -0.75 4.18 3.24 1t1hA12 ILE 278 HB -0.07 -0.06 -0.02 -0.04 1.89 1.70 1t1hA12 ILE 278 HG12 -0.21 0.02 -0.10 -0.04 1.49 1.16 1t1hA12 ILE 278 HG13 -0.48 -0.01 -0.27 -0.04 1.21 0.41 1t1hA12 ILE 278 HG23 -0.10 0.10 -0.27 -0.04 0.93 0.62 1t1hA12 ILE 278 HD13 -1.20 0.01 0.04 -0.04 0.88 -0.31 1t1hA12 GLN 279 H -0.14 0.48 0.19 -0.55 8.47 8.46 1t1hA12 GLN 279 HA -0.22 0.01 0.31 -0.75 4.36 3.72 1t1hA12 GLN 279 HB2 -0.07 0.12 0.13 -0.04 2.15 2.28 1t1hA12 GLN 279 HB3 -0.07 0.04 0.02 -0.04 2.02 1.98 1t1hA12 GLN 279 HG2 -0.13 -0.07 -0.01 -0.04 2.40 2.16 1t1hA12 GLN 279 HG3 -0.07 0.01 0.01 -0.04 2.39 2.30 1t1hA12 GLN 279 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.88 1t1hA12 GLN 279 HE22 -0.05 0.05 -0.04 -0.04 7.69 7.61 1t1hA12 LYS 280 H -0.06 0.16 -0.62 -0.55 8.42 7.35 1t1hA12 LYS 280 HA 0.02 0.07 0.46 -0.75 4.32 4.11 1t1hA12 LYS 280 HB2 0.04 0.05 0.05 -0.04 1.87 1.97 1t1hA12 LYS 280 HB3 0.07 0.09 -0.20 -0.04 1.79 1.71 1t1hA12 LYS 280 HG2 0.17 0.01 -0.48 -0.04 1.46 1.12 1t1hA12 LYS 280 HG3 0.07 -0.04 -0.05 -0.04 1.46 1.41 1t1hA12 LYS 280 HD2 0.18 0.14 0.07 -0.04 1.69 2.04 1t1hA12 LYS 280 HD3 0.11 -0.04 -0.02 -0.04 1.68 1.69 1t1hA12 LYS 280 HE2 0.05 -0.06 0.04 -0.04 2.99 2.97 1t1hA12 LYS 280 HE3 0.06 0.35 0.18 -0.04 2.99 3.54 1t1hA12 TRP 281 H 0.02 0.28 -0.26 -0.55 7.97 7.46 1t1hA12 TRP 281 HA -0.03 0.20 0.78 -0.75 4.62 4.81 1t1hA12 TRP 281 HB2 -0.09 0.01 0.06 -0.04 3.23 3.17 1t1hA12 TRP 281 HB3 -0.04 0.03 0.06 -0.04 3.23 3.25 1t1hA12 TRP 281 HD1 0.08 -0.10 -0.24 -0.04 7.22 6.91 1t1hA12 TRP 281 HE1 0.07 0.07 0.08 -0.04 10.20 10.37 1t1hA12 TRP 281 HE3 -0.02 0.12 0.09 -0.04 7.59 7.74 1t1hA12 TRP 281 HZ2 0.06 0.18 0.09 -0.04 7.44 7.72 1t1hA12 TRP 281 HZ3 -0.06 -0.08 -0.06 -0.04 7.13 6.88 1t1hA12 TRP 281 HH2 -0.01 -0.10 0.03 -0.04 7.19 7.07 1t1hA12 LEU 282 H -0.60 0.63 0.19 -0.55 8.37 8.04 1t1hA12 LEU 282 HA -0.09 0.19 0.40 -0.75 4.35 4.09 1t1hA12 LEU 282 HB2 -0.30 -0.08 0.03 -0.04 1.64 1.25 1t1hA12 LEU 282 HB3 -0.15 -0.01 -0.08 -0.04 1.64 1.35 1t1hA12 LEU 282 HG -0.91 0.10 0.01 -0.04 1.64 0.80 1t1hA12 LEU 282 HD13 -0.21 -0.04 -0.13 -0.04 0.93 0.51 1t1hA12 LEU 282 HD23 -0.12 0.07 0.02 -0.04 0.89 0.81 1t1hA12 ASP 283 H -0.06 0.37 -0.33 -0.55 8.40 7.82 1t1hA12 ASP 283 HA 0.00 0.04 0.39 -0.75 4.63 4.30 1t1hA12 ASP 283 HB2 -0.02 -0.04 0.12 -0.04 2.71 2.73 1t1hA12 ASP 283 HB3 0.01 0.14 0.04 -0.04 2.70 2.84 1t1hA12 ALA 284 H 0.10 0.12 -0.72 -0.55 8.40 7.34 1t1hA12 ALA 284 HA 0.10 0.06 0.46 -0.75 4.34 4.21 1t1hA12 ALA 284 HB3 0.15 0.06 0.14 -0.04 1.41 1.71 1t1hA12 GLY 285 H 0.14 0.33 -0.64 -0.55 8.43 7.72 1t1hA12 GLY 285 HA2 0.07 0.02 0.22 -0.51 4.01 3.81 1t1hA12 GLY 285 HA3 0.08 0.14 0.60 -0.51 4.01 4.32 1t1hA12 HIS 286 H 0.40 0.30 -0.10 -0.55 8.41 8.46 1t1hA12 HIS 286 HA 0.13 0.15 0.81 -0.75 4.63 4.97 1t1hA12 HIS 286 HB2 0.49 0.04 0.07 -0.04 3.26 3.82 1t1hA12 HIS 286 HB3 0.17 -0.03 -0.02 -0.04 3.20 3.27 1t1hA12 HIS 286 HD2 0.11 0.08 -0.45 -0.04 6.97 6.66 1t1hA12 HIS 286 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.63 1t1hA12 LYS 287 H 0.11 0.31 -0.02 -0.55 8.42 8.27 1t1hA12 LYS 287 HA 0.15 0.09 0.60 -0.75 4.32 4.41 1t1hA12 LYS 287 HB2 0.06 0.23 0.13 -0.04 1.87 2.25 1t1hA12 LYS 287 HB3 0.06 -0.03 -0.00 -0.04 1.79 1.78 1t1hA12 LYS 287 HG2 0.05 0.03 0.11 -0.04 1.46 1.61 1t1hA12 LYS 287 HG3 0.04 -0.03 0.08 -0.04 1.46 1.51 1t1hA12 LYS 287 HD2 0.05 0.11 0.08 -0.04 1.69 1.89 1t1hA12 LYS 287 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1t1hA12 LYS 287 HE2 0.03 -0.04 0.06 -0.04 2.99 3.00 1t1hA12 LYS 287 HE3 0.01 0.11 0.08 -0.04 2.99 3.14 1t1hA12 THR 288 H 0.42 0.51 -0.01 -0.55 8.28 8.65 1t1hA12 THR 288 HA 0.14 -0.02 0.57 -0.75 4.39 4.32 1t1hA12 THR 288 HB 0.11 -0.00 -0.24 -0.04 4.32 4.15 1t1hA12 THR 288 HG23 0.07 0.00 -0.25 -0.04 1.22 1.01 1t1hA12 CYS 289 H 0.14 0.74 0.02 -0.55 8.50 8.85 1t1hA12 CYS 289 HA 0.34 0.15 0.58 -0.75 4.58 4.90 1t1hA12 CYS 289 HB2 0.11 0.12 0.19 -0.04 2.97 3.35 1t1hA12 CYS 289 HB3 0.15 -0.26 0.04 -0.04 2.97 2.86 1t1hA12 PRO 290 HA -0.07 0.17 0.34 -0.51 4.44 4.38 1t1hA12 PRO 290 HB2 -0.04 0.10 0.04 -0.04 2.28 2.33 1t1hA12 PRO 290 HB3 -0.04 0.07 0.07 -0.04 2.02 2.08 1t1hA12 PRO 290 HG2 0.11 0.04 -0.06 -0.04 2.03 2.08 1t1hA12 PRO 290 HG3 0.35 0.00 0.02 -0.04 2.03 2.36 1t1hA12 PRO 290 HD2 0.47 0.03 0.18 -0.04 3.68 4.31 1t1hA12 PRO 290 HD3 0.72 0.21 0.21 -0.04 3.65 4.75 1t1hA12 LYS 291 H 0.13 -0.10 -0.65 -0.55 8.42 7.25 1t1hA12 LYS 291 HA 0.01 0.23 0.50 -0.75 4.32 4.31 1t1hA12 LYS 291 HB2 0.08 -0.15 0.09 -0.04 1.87 1.85 1t1hA12 LYS 291 HB3 0.05 0.09 -0.01 -0.04 1.79 1.89 1t1hA12 LYS 291 HG2 0.12 0.10 -0.05 -0.04 1.46 1.58 1t1hA12 LYS 291 HG3 0.21 -0.10 -0.04 -0.04 1.46 1.49 1t1hA12 LYS 291 HD2 0.11 0.05 -0.02 -0.04 1.69 1.79 1t1hA12 LYS 291 HD3 0.25 0.01 -0.03 -0.04 1.68 1.88 1t1hA12 LYS 291 HE2 0.17 -0.07 -0.01 -0.04 2.99 3.04 1t1hA12 LYS 291 HE3 0.09 -0.04 -0.01 -0.04 2.99 3.00 1t1hA12 SER 292 H 0.05 -0.08 0.03 -0.55 8.46 7.91 1t1hA12 SER 292 HA -0.00 0.31 0.75 -0.75 4.49 4.80 1t1hA12 SER 292 HB2 0.02 -0.08 -0.00 -0.04 3.95 3.85 1t1hA12 SER 292 HB3 0.01 0.06 0.12 -0.04 3.93 4.08 1t1hA12 GLN 293 H 0.04 0.08 -0.11 -0.55 8.47 7.93 1t1hA12 GLN 293 HA 0.05 0.33 0.22 -0.75 4.36 4.21 1t1hA12 GLN 293 HB2 0.00 0.19 -0.21 -0.04 2.15 2.09 1t1hA12 GLN 293 HB3 0.02 -0.05 0.18 -0.04 2.02 2.13 1t1hA12 GLN 293 HG2 -0.02 -0.02 -0.07 -0.04 2.40 2.25 1t1hA12 GLN 293 HG3 -0.02 0.08 -0.09 -0.04 2.39 2.31 1t1hA12 GLN 293 HE21 -0.06 0.02 -0.11 -0.04 6.97 6.78 1t1hA12 GLN 293 HE22 -0.07 -0.01 -0.09 -0.04 7.69 7.48 1t1hA12 GLU 294 H 0.05 -0.14 -0.25 -0.55 8.60 7.72 1t1hA12 GLU 294 HA 0.03 0.12 0.46 -0.75 4.29 4.14 1t1hA12 GLU 294 HB2 0.05 -0.11 0.11 -0.04 2.09 2.11 1t1hA12 GLU 294 HB3 0.03 0.09 -0.01 -0.04 1.99 2.06 1t1hA12 GLU 294 HG2 0.03 0.07 0.00 -0.04 2.34 2.40 1t1hA12 GLU 294 HG3 0.03 0.11 -0.05 -0.04 2.34 2.38 1t1hA12 THR 295 H 0.02 0.16 0.25 -0.55 8.28 8.16 1t1hA12 THR 295 HA 0.06 0.12 0.50 -0.75 4.39 4.31 1t1hA12 THR 295 HB 0.00 -0.10 0.16 -0.04 4.32 4.35 1t1hA12 THR 295 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 1t1hA12 LEU 296 H 0.07 0.28 -0.07 -0.55 8.37 8.10 1t1hA12 LEU 296 HA 0.01 -0.00 0.44 -0.75 4.35 4.05 1t1hA12 LEU 296 HB2 0.04 -0.01 -0.05 -0.04 1.64 1.58 1t1hA12 LEU 296 HB3 0.02 -0.03 -0.09 -0.04 1.64 1.49 1t1hA12 LEU 296 HG 0.11 -0.05 -0.41 -0.04 1.64 1.26 1t1hA12 LEU 296 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.75 1t1hA12 LEU 296 HD23 0.06 0.06 -0.13 -0.04 0.89 0.84 1t1hA12 LEU 297 H -0.04 0.26 0.09 -0.55 8.37 8.13 1t1hA12 LEU 297 HA -0.06 0.07 0.19 -0.75 4.35 3.80 1t1hA12 LEU 297 HB2 -0.14 0.07 0.13 -0.04 1.64 1.65 1t1hA12 LEU 297 HB3 -0.31 -0.16 0.15 -0.04 1.64 1.29 1t1hA12 LEU 297 HG -0.71 0.01 -0.20 -0.04 1.64 0.71 1t1hA12 LEU 297 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 1t1hA12 LEU 297 HD23 -0.32 -0.01 0.00 -0.04 0.89 0.52 1t1hA12 HIS 298 H -0.09 0.04 -0.08 -0.55 8.41 7.74 1t1hA12 HIS 298 HA -0.00 0.24 0.95 -0.75 4.63 5.06 1t1hA12 HIS 298 HB2 -0.00 -0.07 0.12 -0.04 3.26 3.27 1t1hA12 HIS 298 HB3 -0.01 0.05 -0.04 -0.04 3.20 3.16 1t1hA12 HIS 298 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1t1hA12 HIS 298 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 1t1hA12 ALA 299 H 0.08 0.28 0.02 -0.55 8.40 8.23 1t1hA12 ALA 299 HA 0.01 -0.02 0.52 -0.75 4.34 4.10 1t1hA12 ALA 299 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 1t1hA12 GLY 300 H 0.01 0.24 0.16 -0.55 8.43 8.29 1t1hA12 GLY 300 HA2 -0.01 0.20 0.89 -0.51 4.01 4.58 1t1hA12 GLY 300 HA3 0.00 0.02 0.29 -0.51 4.01 3.82 1t1hA12 LEU 301 H -0.03 0.19 -0.05 -0.55 8.37 7.93 1t1hA12 LEU 301 HA -0.06 0.10 0.35 -0.75 4.35 3.99 1t1hA12 LEU 301 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.59 1t1hA12 LEU 301 HB3 -0.04 0.01 0.08 -0.04 1.64 1.64 1t1hA12 LEU 301 HG -0.07 0.04 -0.15 -0.04 1.64 1.42 1t1hA12 LEU 301 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.66 1t1hA12 LEU 301 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.72 1t1hA12 THR 302 H -0.06 0.85 0.42 -0.55 8.28 8.93 1t1hA12 THR 302 HA -0.04 0.19 0.92 -0.75 4.39 4.70 1t1hA12 THR 302 HB -0.05 -0.01 0.06 -0.04 4.32 4.28 1t1hA12 THR 302 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.02 1t1hA12 PRO 303 HA -0.21 0.04 0.52 -0.51 4.44 4.29 1t1hA12 PRO 303 HB2 -0.47 -0.01 0.10 -0.04 2.28 1.87 1t1hA12 PRO 303 HB3 -0.33 0.04 0.05 -0.04 2.02 1.74 1t1hA12 PRO 303 HG2 -0.03 0.04 0.09 -0.04 2.03 2.10 1t1hA12 PRO 303 HG3 -0.08 0.04 0.05 -0.04 2.03 2.00 1t1hA12 PRO 303 HD2 -0.04 0.10 0.22 -0.04 3.68 3.92 1t1hA12 PRO 303 HD3 -0.05 0.24 0.23 -0.04 3.65 4.03 1t1hA12 ASN 304 H -0.21 0.50 0.44 -0.55 8.53 8.71 1t1hA12 ASN 304 HA -0.13 0.12 0.88 -0.75 4.76 4.87 1t1hA12 ASN 304 HB2 -0.11 0.03 0.07 -0.04 2.88 2.84 1t1hA12 ASN 304 HB3 -0.10 0.04 0.12 -0.04 2.79 2.81 1t1hA12 ASN 304 HD21 -0.08 0.06 -0.07 -0.04 7.03 6.90 1t1hA12 ASN 304 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.66 1t1hA12 TYR 305 H 0.02 0.25 0.17 -0.55 8.29 8.17 1t1hA12 TYR 305 HA -0.01 0.16 0.55 -0.75 4.56 4.51 1t1hA12 TYR 305 HB2 -0.01 0.02 0.09 -0.04 3.06 3.12 1t1hA12 TYR 305 HB3 -0.01 0.03 0.12 -0.04 2.98 3.08 1t1hA12 TYR 305 HD2 -0.01 0.00 0.02 -0.04 7.15 7.12 1t1hA12 TYR 305 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 1t1hA12 VAL 306 H 0.02 0.06 -0.21 -0.55 8.24 7.56 1t1hA12 VAL 306 HA 0.02 0.14 0.32 -0.75 4.13 3.87 1t1hA12 VAL 306 HB -0.04 0.06 0.04 -0.04 2.12 2.14 1t1hA12 VAL 306 HG13 -0.00 0.00 0.04 -0.04 0.97 0.97 1t1hA12 VAL 306 HG23 -0.03 0.01 -0.00 -0.04 0.95 0.89 1t1hA12 LEU 307 H -0.00 0.13 -0.09 -0.55 8.37 7.86 1t1hA12 LEU 307 HA -0.01 0.19 0.55 -0.75 4.35 4.32 1t1hA12 LEU 307 HB2 0.01 0.29 0.16 -0.04 1.64 2.05 1t1hA12 LEU 307 HB3 0.03 -0.02 0.08 -0.04 1.64 1.69 1t1hA12 LEU 307 HG 0.01 -0.00 -0.29 -0.04 1.64 1.32 1t1hA12 LEU 307 HD13 0.02 0.08 -0.14 -0.04 0.93 0.85 1t1hA12 LEU 307 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 1t1hA12 LYS 308 H 0.03 0.16 -0.32 -0.55 8.42 7.72 1t1hA12 LYS 308 HA 0.05 0.09 0.35 -0.75 4.32 4.05 1t1hA12 LYS 308 HB2 0.02 0.03 0.15 -0.04 1.87 2.03 1t1hA12 LYS 308 HB3 0.08 0.04 0.08 -0.04 1.79 1.94 1t1hA12 LYS 308 HG2 0.07 -0.01 -0.23 -0.04 1.46 1.24 1t1hA12 LYS 308 HG3 0.05 0.24 0.15 -0.04 1.46 1.86 1t1hA12 LYS 308 HD2 0.12 -0.02 0.01 -0.04 1.69 1.76 1t1hA12 LYS 308 HD3 0.07 -0.00 0.01 -0.04 1.68 1.72 1t1hA12 LYS 308 HE2 0.02 0.08 0.21 -0.04 2.99 3.25 1t1hA12 LYS 308 HE3 -0.00 0.01 0.07 -0.04 2.99 3.03 1t1hA12 SER 309 H 0.05 0.21 -0.28 -0.55 8.46 7.89 1t1hA12 SER 309 HA 0.07 0.12 0.47 -0.75 4.49 4.40 1t1hA12 SER 309 HB2 0.05 0.01 0.08 -0.04 3.95 4.05 1t1hA12 SER 309 HB3 0.04 0.07 0.05 -0.04 3.93 4.05 1t1hA12 LEU 310 H 0.05 0.05 -0.35 -0.55 8.37 7.57 1t1hA12 LEU 310 HA 0.17 0.07 0.53 -0.75 4.35 4.36 1t1hA12 LEU 310 HB2 -0.06 0.04 0.34 -0.04 1.64 1.92 1t1hA12 LEU 310 HB3 -0.54 0.08 0.09 -0.04 1.64 1.23 1t1hA12 LEU 310 HG -0.09 -0.03 0.06 -0.04 1.64 1.54 1t1hA12 LEU 310 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1t1hA12 LEU 310 HD23 -0.03 0.01 0.07 -0.04 0.89 0.90 1t1hA12 ILE 311 H 0.11 0.87 0.17 -0.55 8.25 8.84 1t1hA12 ILE 311 HA 0.42 -0.02 0.47 -0.75 4.18 4.30 1t1hA12 ILE 311 HB 0.14 0.56 0.15 -0.04 1.89 2.70 1t1hA12 ILE 311 HG12 0.09 0.13 0.16 -0.04 1.49 1.82 1t1hA12 ILE 311 HG13 0.10 0.08 -0.21 -0.04 1.21 1.14 1t1hA12 ILE 311 HG23 0.10 -0.02 -0.07 -0.04 0.93 0.90 1t1hA12 ILE 311 HD13 0.05 -0.09 -0.40 -0.04 0.88 0.40 1t1hA12 ALA 312 H 0.15 0.23 -0.67 -0.55 8.40 7.56 1t1hA12 ALA 312 HA 0.11 0.02 0.35 -0.75 4.34 4.05 1t1hA12 ALA 312 HB3 0.08 0.12 0.13 -0.04 1.41 1.71 1t1hA12 LEU 313 H 0.23 0.46 -0.39 -0.55 8.37 8.12 1t1hA12 LEU 313 HA 0.08 0.09 0.59 -0.75 4.35 4.36 1t1hA12 LEU 313 HB2 0.10 -0.06 0.10 -0.04 1.64 1.74 1t1hA12 LEU 313 HB3 0.14 0.05 0.13 -0.04 1.64 1.91 1t1hA12 LEU 313 HG 0.44 0.59 0.30 -0.04 1.64 2.93 1t1hA12 LEU 313 HD13 0.23 -0.03 -0.20 -0.04 0.93 0.90 1t1hA12 LEU 313 HD23 0.27 -0.02 0.08 -0.04 0.89 1.18 1t1hA12 TRP 314 H 0.36 0.35 -0.05 -0.55 7.97 8.08 1t1hA12 TRP 314 HA -0.10 0.10 0.51 -0.75 4.62 4.38 1t1hA12 TRP 314 HB2 -0.32 0.06 0.11 -0.04 3.23 3.03 1t1hA12 TRP 314 HB3 -0.12 0.03 0.10 -0.04 3.23 3.20 1t1hA12 TRP 314 HD1 -0.78 -0.01 -0.05 -0.04 7.22 6.34 1t1hA12 TRP 314 HE1 -0.32 -0.02 -0.00 -0.04 10.20 9.82 1t1hA12 TRP 314 HE3 -0.10 0.00 -0.36 -0.04 7.59 7.09 1t1hA12 TRP 314 HZ2 -0.17 0.01 0.01 -0.04 7.44 7.24 1t1hA12 TRP 314 HZ3 -0.09 -0.01 -0.10 -0.04 7.13 6.88 1t1hA12 TRP 314 HH2 -0.12 -0.01 -0.04 -0.04 7.19 6.98 1t1hA12 CYS 315 H 0.29 0.56 0.10 -0.55 8.50 8.90 1t1hA12 CYS 315 HA 0.24 0.10 0.58 -0.75 4.58 4.74 1t1hA12 CYS 315 HB2 0.18 -0.06 0.15 -0.04 2.97 3.19 1t1hA12 CYS 315 HB3 0.13 0.18 0.08 -0.04 2.97 3.31 1t1hA12 GLU 316 H 0.07 0.06 -0.84 -0.55 8.60 7.35 1t1hA12 GLU 316 HA 0.00 0.04 0.60 -0.75 4.29 4.17 1t1hA12 GLU 316 HB2 0.03 0.11 0.14 -0.04 2.09 2.33 1t1hA12 GLU 316 HB3 0.01 0.14 0.14 -0.04 1.99 2.24 1t1hA12 GLU 316 HG2 -0.04 0.01 -0.32 -0.04 2.34 1.96 1t1hA12 GLU 316 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 1t1hA12 SER 317 H -0.15 0.27 -0.13 -0.55 8.46 7.91 1t1hA12 SER 317 HA -0.18 -0.01 0.36 -0.75 4.49 3.91 1t1hA12 SER 317 HB2 -0.31 0.09 0.21 -0.04 3.95 3.90 1t1hA12 SER 317 HB3 -0.75 0.06 0.19 -0.04 3.93 3.40 1t1hA12 ASN 318 H -0.31 0.53 -0.12 -0.55 8.53 8.08 1t1hA12 ASN 318 HA -0.17 0.13 0.86 -0.75 4.76 4.83 1t1hA12 ASN 318 HB2 -0.53 0.00 -0.14 -0.04 2.88 2.16 1t1hA12 ASN 318 HB3 -0.50 -0.00 -0.02 -0.04 2.79 2.23 1t1hA12 ASN 318 HD21 0.19 -0.02 -0.13 -0.04 7.03 7.03 1t1hA12 ASN 318 HD22 0.07 0.02 -0.12 -0.04 7.74 7.67 1t1hA12 GLY 319 H -0.05 0.15 0.06 -0.55 8.43 8.04 1t1hA12 GLY 319 HA2 0.02 0.10 0.56 -0.51 4.01 4.17 1t1hA12 GLY 319 HA3 0.01 0.02 0.39 -0.51 4.01 3.91 1t1hA12 ILE 320 H 0.09 0.37 0.38 -0.55 8.25 8.54 1t1hA12 ILE 320 HA 0.11 0.19 0.55 -0.75 4.18 4.27 1t1hA12 ILE 320 HB 0.36 0.11 -0.01 -0.04 1.89 2.31 1t1hA12 ILE 320 HG12 0.07 -0.12 -0.06 -0.04 1.49 1.33 1t1hA12 ILE 320 HG13 0.11 0.11 0.07 -0.04 1.21 1.45 1t1hA12 ILE 320 HG23 0.15 -0.18 0.09 -0.04 0.93 0.95 1t1hA12 ILE 320 HD13 0.00 -0.01 -0.17 -0.04 0.88 0.66 1t1hA12 GLU 321 H 0.06 0.03 -0.02 -0.55 8.60 8.13 1t1hA12 GLU 321 HA 0.04 0.31 0.72 -0.75 4.29 4.61 1t1hA12 GLU 321 HB2 0.05 -0.10 -0.08 -0.04 2.09 1.92 1t1hA12 GLU 321 HB3 0.05 0.04 0.05 -0.04 1.99 2.09 1t1hA12 GLU 321 HG2 0.03 0.04 0.04 -0.04 2.34 2.40 1t1hA12 GLU 321 HG3 0.03 0.03 0.03 -0.04 2.34 2.40