============================================================================= 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 4.665 -6.030 7.179 -99.200 -91.000 TYR 8 0.840 5.384 -10.198 -1.644 -99.200 -91.000 PHE 9 1.000 1.199 -11.056 -0.277 -99.200 -91.000 TYR 30 0.840 2.190 3.095 2.575 -99.200 -91.000 TRP 38 1.040 -0.337 11.970 3.614 -99.200 -91.000 TRP6 38 1.020 0.187 9.683 3.710 -99.200 -91.000 HIS 43 0.900 0.037 17.727 6.032 -99.200 -91.000 HIS 55 0.900 8.714 15.369 -9.367 -99.200 -91.000 TYR 62 0.840 0.162 -0.528 -13.887 -99.200 -91.000 TRP 71 1.040 -1.558 -12.610 2.624 -99.200 -91.000 TRP6 71 1.020 -2.571 -11.932 4.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1hA17 GLY 244 HA2 0.02 -0.04 0.16 -0.51 4.01 3.64 1t1hA17 GLY 244 HA3 0.03 -0.13 0.22 -0.51 4.01 3.61 1t1hA17 SER 245 H 0.04 0.03 0.08 -0.55 8.46 8.07 1t1hA17 SER 245 HA 0.05 0.14 0.52 -0.75 4.49 4.44 1t1hA17 SER 245 HB2 0.05 -0.03 0.08 -0.04 3.95 4.02 1t1hA17 SER 245 HB3 0.06 -0.03 0.10 -0.04 3.93 4.01 1t1hA17 PRO 246 HA 0.14 0.11 0.41 -0.51 4.44 4.59 1t1hA17 PRO 246 HB2 0.32 0.11 0.02 -0.04 2.28 2.68 1t1hA17 PRO 246 HB3 0.23 0.02 0.12 -0.04 2.02 2.35 1t1hA17 PRO 246 HG2 0.13 0.01 0.02 -0.04 2.03 2.15 1t1hA17 PRO 246 HG3 0.16 0.03 0.07 -0.04 2.03 2.25 1t1hA17 PRO 246 HD2 0.08 0.01 0.22 -0.04 3.68 3.95 1t1hA17 PRO 246 HD3 0.08 0.20 0.20 -0.04 3.65 4.09 1t1hA17 GLU 247 H 0.10 -0.05 -0.41 -0.55 8.60 7.69 1t1hA17 GLU 247 HA 0.09 -0.06 0.24 -0.75 4.29 3.81 1t1hA17 GLU 247 HB2 0.08 0.05 -0.21 -0.04 2.09 1.96 1t1hA17 GLU 247 HB3 0.09 0.28 0.10 -0.04 1.99 2.42 1t1hA17 GLU 247 HG2 0.05 -0.02 -0.23 -0.04 2.34 2.10 1t1hA17 GLU 247 HG3 0.07 -0.06 0.01 -0.04 2.34 2.31 1t1hA17 PHE 248 H 0.15 0.11 0.02 -0.55 8.34 8.07 1t1hA17 PHE 248 HA -0.12 0.29 0.94 -0.75 4.62 4.98 1t1hA17 PHE 248 HB2 -0.05 0.01 -0.04 -0.04 3.15 3.03 1t1hA17 PHE 248 HB3 -0.03 -0.04 0.16 -0.04 3.06 3.11 1t1hA17 PHE 248 HD2 -0.08 0.01 -0.03 -0.04 7.28 7.13 1t1hA17 PHE 248 HE2 -0.06 -0.03 -0.12 -0.04 7.38 7.12 1t1hA17 PHE 248 HZ -0.04 0.00 -0.09 -0.04 7.32 7.15 1t1hA17 PRO 249 HA -0.28 0.10 0.74 -0.51 4.44 4.49 1t1hA17 PRO 249 HB2 -1.13 -0.10 -0.05 -0.04 2.28 0.96 1t1hA17 PRO 249 HB3 -0.50 0.06 0.05 -0.04 2.02 1.60 1t1hA17 PRO 249 HG2 0.15 0.06 0.02 -0.04 2.03 2.21 1t1hA17 PRO 249 HG3 -0.04 0.10 -0.07 -0.04 2.03 1.98 1t1hA17 PRO 249 HD2 -0.41 -0.01 0.20 -0.04 3.68 3.42 1t1hA17 PRO 249 HD3 -0.13 0.60 -0.29 -0.04 3.65 3.79 1t1hA17 GLU 250 H -0.24 0.21 0.15 -0.55 8.60 8.18 1t1hA17 GLU 250 HA -0.49 0.18 0.38 -0.75 4.29 3.60 1t1hA17 GLU 250 HB2 -0.04 0.02 0.14 -0.04 2.09 2.17 1t1hA17 GLU 250 HB3 -0.09 0.05 0.10 -0.04 1.99 2.00 1t1hA17 GLU 250 HG2 0.02 -0.00 -0.10 -0.04 2.34 2.21 1t1hA17 GLU 250 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 1t1hA17 TYR 251 H -0.50 0.03 -0.50 -0.55 8.29 6.77 1t1hA17 TYR 251 HA -0.18 0.22 0.77 -0.75 4.56 4.61 1t1hA17 TYR 251 HB2 -0.28 0.02 0.14 -0.04 3.06 2.90 1t1hA17 TYR 251 HB3 -0.22 -0.01 -0.02 -0.04 2.98 2.69 1t1hA17 TYR 251 HD2 -0.50 -0.05 -0.01 -0.04 7.15 6.55 1t1hA17 TYR 251 HE2 -0.34 0.02 -0.02 -0.04 6.85 6.47 1t1hA17 PHE 252 H -0.37 0.20 -0.51 -0.55 8.34 7.10 1t1hA17 PHE 252 HA -0.17 0.14 0.86 -0.75 4.62 4.69 1t1hA17 PHE 252 HB2 -0.74 0.10 0.10 -0.04 3.15 2.57 1t1hA17 PHE 252 HB3 -0.71 0.01 -0.02 -0.04 3.06 2.29 1t1hA17 PHE 252 HD2 -0.39 -0.01 -0.07 -0.04 7.28 6.78 1t1hA17 PHE 252 HE2 0.06 0.06 -0.07 -0.04 7.38 7.39 1t1hA17 PHE 252 HZ 0.26 0.01 -0.02 -0.04 7.32 7.53 1t1hA17 ARG 253 H -0.30 0.27 0.13 -0.55 8.46 8.01 1t1hA17 ARG 253 HA -0.07 0.10 0.42 -0.75 4.34 4.05 1t1hA17 ARG 253 HB2 -0.31 0.04 -0.01 -0.04 1.90 1.58 1t1hA17 ARG 253 HB3 0.07 0.00 -0.01 -0.04 1.80 1.82 1t1hA17 ARG 253 HG2 0.07 0.05 -0.29 -0.04 1.67 1.47 1t1hA17 ARG 253 HG3 -0.04 0.02 -0.21 -0.04 1.67 1.41 1t1hA17 ARG 253 HD2 0.20 -0.02 -0.12 -0.04 3.22 3.23 1t1hA17 ARG 253 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.13 1t1hA17 CYS 254 H 0.02 0.52 0.28 -0.55 8.50 8.77 1t1hA17 CYS 254 HA 0.05 0.24 0.82 -0.75 4.58 4.94 1t1hA17 CYS 254 HB2 0.06 -0.02 0.20 -0.04 2.97 3.18 1t1hA17 CYS 254 HB3 0.00 0.06 0.32 -0.04 2.97 3.31 1t1hA17 PRO 255 HA -0.01 0.14 0.31 -0.51 4.44 4.36 1t1hA17 PRO 255 HB2 -0.04 0.06 0.13 -0.04 2.28 2.39 1t1hA17 PRO 255 HB3 0.13 0.07 0.08 -0.04 2.02 2.26 1t1hA17 PRO 255 HG2 -0.26 -0.02 -0.04 -0.04 2.03 1.68 1t1hA17 PRO 255 HG3 0.16 0.07 0.07 -0.04 2.03 2.29 1t1hA17 PRO 255 HD2 -0.44 -0.02 0.23 -0.04 3.68 3.40 1t1hA17 PRO 255 HD3 0.13 0.39 0.32 -0.04 3.65 4.45 1t1hA17 ILE 256 H -0.16 -0.06 -0.78 -0.55 8.25 6.70 1t1hA17 ILE 256 HA -0.11 0.29 0.81 -0.75 4.18 4.42 1t1hA17 ILE 256 HB -0.11 -0.17 0.10 -0.04 1.89 1.68 1t1hA17 ILE 256 HG12 -0.17 0.13 -0.09 -0.04 1.49 1.33 1t1hA17 ILE 256 HG13 -0.61 -0.08 -0.11 -0.04 1.21 0.37 1t1hA17 ILE 256 HG23 0.01 0.03 -0.11 -0.04 0.93 0.82 1t1hA17 ILE 256 HD13 0.14 -0.01 -0.06 -0.04 0.88 0.91 1t1hA17 SER 257 H -0.04 -0.06 0.11 -0.55 8.46 7.92 1t1hA17 SER 257 HA -0.02 0.34 0.89 -0.75 4.49 4.94 1t1hA17 SER 257 HB2 0.00 -0.10 -0.00 -0.04 3.95 3.81 1t1hA17 SER 257 HB3 0.00 0.10 0.11 -0.04 3.93 4.10 1t1hA17 LEU 258 H -0.03 0.12 0.02 -0.55 8.37 7.94 1t1hA17 LEU 258 HA 0.01 0.15 0.28 -0.75 4.35 4.03 1t1hA17 LEU 258 HB2 -0.01 -0.01 -0.32 -0.04 1.64 1.26 1t1hA17 LEU 258 HB3 0.01 0.09 0.28 -0.04 1.64 1.98 1t1hA17 LEU 258 HG 0.00 -0.00 -0.01 -0.04 1.64 1.59 1t1hA17 LEU 258 HD13 0.00 0.01 -0.03 -0.04 0.93 0.86 1t1hA17 LEU 258 HD23 0.05 -0.01 0.04 -0.04 0.89 0.93 1t1hA17 GLU 259 H 0.00 -0.14 -0.12 -0.55 8.60 7.80 1t1hA17 GLU 259 HA 0.04 0.10 0.66 -0.75 4.29 4.34 1t1hA17 GLU 259 HB2 0.04 0.09 0.00 -0.04 2.09 2.18 1t1hA17 GLU 259 HB3 0.02 0.08 -0.02 -0.04 1.99 2.02 1t1hA17 GLU 259 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.26 1t1hA17 GLU 259 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.25 1t1hA17 LEU 260 H 0.07 0.31 -0.04 -0.55 8.37 8.16 1t1hA17 LEU 260 HA 0.05 0.07 1.11 -0.75 4.35 4.82 1t1hA17 LEU 260 HB2 0.13 -0.03 0.01 -0.04 1.64 1.71 1t1hA17 LEU 260 HB3 0.13 0.12 0.12 -0.04 1.64 1.97 1t1hA17 LEU 260 HG 0.07 0.18 0.09 -0.04 1.64 1.94 1t1hA17 LEU 260 HD13 -0.16 -0.06 -0.23 -0.04 0.93 0.45 1t1hA17 LEU 260 HD23 0.27 0.06 0.04 -0.04 0.89 1.23 1t1hA17 MET 261 H 0.07 0.20 0.11 -0.55 8.47 8.30 1t1hA17 MET 261 HA 0.06 -0.03 0.36 -0.75 4.52 4.15 1t1hA17 MET 261 HB2 0.07 0.13 -0.12 -0.04 2.15 2.19 1t1hA17 MET 261 HB3 0.05 -0.08 -0.24 -0.04 2.03 1.72 1t1hA17 MET 261 HG2 0.07 -0.14 -0.23 -0.04 2.63 2.29 1t1hA17 MET 261 HG3 0.08 0.00 -0.06 -0.04 2.56 2.54 1t1hA17 MET 261 HE3 0.08 0.04 -0.16 -0.04 2.10 2.03 1t1hA17 LYS 262 H 0.05 -0.10 0.09 -0.55 8.42 7.90 1t1hA17 LYS 262 HA 0.07 0.23 0.66 -0.75 4.32 4.53 1t1hA17 LYS 262 HB2 0.04 -0.04 0.02 -0.04 1.87 1.85 1t1hA17 LYS 262 HB3 0.05 0.07 0.07 -0.04 1.79 1.94 1t1hA17 LYS 262 HG2 0.04 0.05 -0.04 -0.04 1.46 1.47 1t1hA17 LYS 262 HG3 0.06 0.20 -0.39 -0.04 1.46 1.29 1t1hA17 LYS 262 HD2 0.04 -0.26 0.10 -0.04 1.69 1.53 1t1hA17 LYS 262 HD3 0.03 0.01 0.02 -0.04 1.68 1.71 1t1hA17 LYS 262 HE2 0.04 0.06 -0.00 -0.04 2.99 3.04 1t1hA17 LYS 262 HE3 0.05 0.37 0.06 -0.04 2.99 3.43 1t1hA17 ASP 263 H 0.03 -0.04 0.11 -0.55 8.40 7.96 1t1hA17 ASP 263 HA 0.03 0.28 0.84 -0.75 4.63 5.02 1t1hA17 ASP 263 HB2 0.03 0.04 -0.00 -0.04 2.71 2.74 1t1hA17 ASP 263 HB3 0.01 -0.07 0.19 -0.04 2.70 2.79 1t1hA17 PRO 264 HA 0.01 0.04 0.41 -0.51 4.44 4.39 1t1hA17 PRO 264 HB2 -0.01 0.05 -0.17 -0.04 2.28 2.10 1t1hA17 PRO 264 HB3 0.03 0.02 -0.18 -0.04 2.02 1.85 1t1hA17 PRO 264 HG2 -0.04 0.09 0.16 -0.04 2.03 2.20 1t1hA17 PRO 264 HG3 0.02 -0.04 -0.12 -0.04 2.03 1.85 1t1hA17 PRO 264 HD2 -0.02 0.18 0.22 -0.04 3.68 4.03 1t1hA17 PRO 264 HD3 0.03 0.26 -0.04 -0.04 3.65 3.86 1t1hA17 VAL 265 H -0.02 0.38 0.27 -0.55 8.24 8.32 1t1hA17 VAL 265 HA -0.09 0.21 1.07 -0.75 4.13 4.57 1t1hA17 VAL 265 HB -0.08 0.05 -0.02 -0.04 2.12 2.03 1t1hA17 VAL 265 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1t1hA17 VAL 265 HG23 -0.06 -0.04 0.09 -0.04 0.95 0.90 1t1hA17 ILE 266 H -0.11 0.90 0.49 -0.55 8.25 8.98 1t1hA17 ILE 266 HA -0.12 0.41 1.12 -0.75 4.18 4.84 1t1hA17 ILE 266 HB -0.11 -0.14 0.04 -0.04 1.89 1.65 1t1hA17 ILE 266 HG12 -0.07 0.12 0.06 -0.04 1.49 1.55 1t1hA17 ILE 266 HG13 -0.10 0.01 -0.24 -0.04 1.21 0.84 1t1hA17 ILE 266 HG23 -0.09 0.05 -0.16 -0.04 0.93 0.69 1t1hA17 ILE 266 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 1t1hA17 VAL 267 H -0.10 0.53 0.35 -0.55 8.24 8.47 1t1hA17 VAL 267 HA -0.05 0.28 0.59 -0.75 4.13 4.20 1t1hA17 VAL 267 HB -0.03 -0.06 0.16 -0.04 2.12 2.15 1t1hA17 VAL 267 HG13 -0.10 -0.00 -0.26 -0.04 0.97 0.56 1t1hA17 VAL 267 HG23 -0.06 0.07 -0.07 -0.04 0.95 0.84 1t1hA17 SER 268 H 0.01 0.23 0.19 -0.55 8.46 8.34 1t1hA17 SER 268 HA 0.00 0.08 0.55 -0.75 4.49 4.38 1t1hA17 SER 268 HB2 0.07 0.15 0.22 -0.04 3.95 4.35 1t1hA17 SER 268 HB3 0.03 -0.02 0.02 -0.04 3.93 3.93 1t1hA17 THR 269 H -0.00 0.19 0.16 -0.55 8.28 8.07 1t1hA17 THR 269 HA -0.00 0.08 0.35 -0.75 4.39 4.06 1t1hA17 THR 269 HB 0.02 0.13 0.31 -0.04 4.32 4.73 1t1hA17 THR 269 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1t1hA17 GLY 270 H -0.03 0.24 -0.48 -0.55 8.43 7.62 1t1hA17 GLY 270 HA2 -0.04 0.04 0.26 -0.51 4.01 3.76 1t1hA17 GLY 270 HA3 -0.03 0.15 0.62 -0.51 4.01 4.25 1t1hA17 GLN 271 H -0.08 0.18 -0.12 -0.55 8.47 7.91 1t1hA17 GLN 271 HA -0.28 0.16 0.69 -0.75 4.36 4.18 1t1hA17 GLN 271 HB2 -0.11 -0.00 -0.06 -0.04 2.15 1.94 1t1hA17 GLN 271 HB3 -0.13 -0.01 0.05 -0.04 2.02 1.89 1t1hA17 GLN 271 HG2 -0.84 0.02 -0.31 -0.04 2.40 1.23 1t1hA17 GLN 271 HG3 -0.75 -0.00 -0.06 -0.04 2.39 1.53 1t1hA17 GLN 271 HE21 0.17 0.03 -0.09 -0.04 6.97 7.04 1t1hA17 GLN 271 HE22 0.43 -0.06 -0.04 -0.04 7.69 7.98 1t1hA17 THR 272 H -0.38 0.26 0.06 -0.55 8.28 7.67 1t1hA17 THR 272 HA -0.16 0.38 0.68 -0.75 4.39 4.54 1t1hA17 THR 272 HB -0.05 0.03 0.08 -0.04 4.32 4.34 1t1hA17 THR 272 HG23 -0.05 -0.03 -0.35 -0.04 1.22 0.75 1t1hA17 TYR 273 H -0.08 0.42 0.11 -0.55 8.29 8.19 1t1hA17 TYR 273 HA 0.02 0.24 0.87 -0.75 4.56 4.94 1t1hA17 TYR 273 HB2 0.01 0.01 0.01 -0.04 3.06 3.05 1t1hA17 TYR 273 HB3 0.06 -0.13 0.18 -0.04 2.98 3.05 1t1hA17 TYR 273 HD2 0.15 0.12 -0.02 -0.04 7.15 7.36 1t1hA17 TYR 273 HE2 0.15 0.05 -0.00 -0.04 6.85 7.01 1t1hA17 GLU 274 H 0.15 0.13 0.16 -0.55 8.60 8.50 1t1hA17 GLU 274 HA 0.05 0.19 0.74 -0.75 4.29 4.51 1t1hA17 GLU 274 HB2 0.06 0.10 0.01 -0.04 2.09 2.21 1t1hA17 GLU 274 HB3 0.05 -0.02 0.09 -0.04 1.99 2.07 1t1hA17 GLU 274 HG2 0.03 0.16 -0.03 -0.04 2.34 2.46 1t1hA17 GLU 274 HG3 0.03 -0.38 -0.08 -0.04 2.34 1.86 1t1hA17 ARG 275 H 0.01 0.29 0.24 -0.55 8.46 8.45 1t1hA17 ARG 275 HA -0.05 0.04 0.36 -0.75 4.34 3.94 1t1hA17 ARG 275 HB2 -0.01 0.03 0.15 -0.04 1.90 2.03 1t1hA17 ARG 275 HB3 -0.03 0.07 0.04 -0.04 1.80 1.84 1t1hA17 ARG 275 HG2 -0.04 0.04 0.06 -0.04 1.67 1.69 1t1hA17 ARG 275 HG3 -0.02 -0.04 0.18 -0.04 1.67 1.75 1t1hA17 ARG 275 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 1t1hA17 ARG 275 HD3 -0.02 0.07 0.03 -0.04 3.22 3.26 1t1hA17 SER 276 H 0.01 0.09 -0.22 -0.55 8.46 7.80 1t1hA17 SER 276 HA 0.01 0.14 0.26 -0.75 4.49 4.15 1t1hA17 SER 276 HB2 0.03 -0.03 -0.05 -0.04 3.95 3.85 1t1hA17 SER 276 HB3 0.02 0.11 0.06 -0.04 3.93 4.08 1t1hA17 SER 277 H 0.03 0.21 -0.61 -0.55 8.46 7.55 1t1hA17 SER 277 HA 0.11 0.24 0.74 -0.75 4.49 4.82 1t1hA17 SER 277 HB2 0.13 0.00 0.09 -0.04 3.95 4.13 1t1hA17 SER 277 HB3 0.09 0.03 0.05 -0.04 3.93 4.06 1t1hA17 ILE 278 H -0.01 0.47 0.10 -0.55 8.25 8.26 1t1hA17 ILE 278 HA -1.01 0.13 0.38 -0.75 4.18 2.93 1t1hA17 ILE 278 HB -0.13 -0.03 -0.01 -0.04 1.89 1.68 1t1hA17 ILE 278 HG12 -0.31 0.05 -0.13 -0.04 1.49 1.06 1t1hA17 ILE 278 HG13 -0.52 0.00 -0.37 -0.04 1.21 0.28 1t1hA17 ILE 278 HG23 -0.10 0.12 -0.14 -0.04 0.93 0.76 1t1hA17 ILE 278 HD13 -1.25 -0.01 -0.03 -0.04 0.88 -0.45 1t1hA17 GLN 279 H -0.15 0.46 0.14 -0.55 8.47 8.38 1t1hA17 GLN 279 HA -0.24 0.02 0.33 -0.75 4.36 3.71 1t1hA17 GLN 279 HB2 -0.07 0.17 0.07 -0.04 2.15 2.28 1t1hA17 GLN 279 HB3 -0.08 0.04 0.06 -0.04 2.02 2.00 1t1hA17 GLN 279 HG2 -0.14 0.00 -0.01 -0.04 2.40 2.21 1t1hA17 GLN 279 HG3 -0.10 -0.11 0.09 -0.04 2.39 2.23 1t1hA17 GLN 279 HE21 -0.07 -0.00 -0.01 -0.04 6.97 6.84 1t1hA17 GLN 279 HE22 -0.05 0.04 -0.02 -0.04 7.69 7.63 1t1hA17 LYS 280 H -0.06 0.13 -0.69 -0.55 8.42 7.25 1t1hA17 LYS 280 HA 0.03 0.07 0.42 -0.75 4.32 4.09 1t1hA17 LYS 280 HB2 0.06 0.10 0.05 -0.04 1.87 2.03 1t1hA17 LYS 280 HB3 0.11 0.16 -0.14 -0.04 1.79 1.88 1t1hA17 LYS 280 HG2 0.16 -0.01 -0.44 -0.04 1.46 1.13 1t1hA17 LYS 280 HG3 0.08 -0.03 -0.01 -0.04 1.46 1.46 1t1hA17 LYS 280 HD2 0.24 0.15 0.07 -0.04 1.69 2.12 1t1hA17 LYS 280 HD3 0.12 -0.05 -0.02 -0.04 1.68 1.69 1t1hA17 LYS 280 HE2 0.06 -0.05 0.04 -0.04 2.99 3.00 1t1hA17 LYS 280 HE3 0.08 0.37 0.24 -0.04 2.99 3.64 1t1hA17 TRP 281 H 0.04 0.29 -0.25 -0.55 7.97 7.51 1t1hA17 TRP 281 HA 0.03 0.20 0.79 -0.75 4.62 4.89 1t1hA17 TRP 281 HB2 -0.05 0.00 0.05 -0.04 3.23 3.20 1t1hA17 TRP 281 HB3 -0.01 0.05 0.04 -0.04 3.23 3.28 1t1hA17 TRP 281 HD1 0.13 -0.09 -0.37 -0.04 7.22 6.85 1t1hA17 TRP 281 HE1 0.07 -0.32 -0.27 -0.04 10.20 9.64 1t1hA17 TRP 281 HE3 0.02 0.19 0.07 -0.04 7.59 7.84 1t1hA17 TRP 281 HZ2 0.07 -0.14 -0.27 -0.04 7.44 7.05 1t1hA17 TRP 281 HZ3 0.10 -0.08 -0.14 -0.04 7.13 6.96 1t1hA17 TRP 281 HH2 0.23 -0.11 -0.01 -0.04 7.19 7.27 1t1hA17 LEU 282 H -0.62 0.63 0.17 -0.55 8.37 8.00 1t1hA17 LEU 282 HA -0.11 0.31 0.63 -0.75 4.35 4.42 1t1hA17 LEU 282 HB2 -0.30 -0.09 0.10 -0.04 1.64 1.30 1t1hA17 LEU 282 HB3 -0.16 0.01 -0.03 -0.04 1.64 1.42 1t1hA17 LEU 282 HG -0.87 0.05 -0.03 -0.04 1.64 0.76 1t1hA17 LEU 282 HD13 -0.23 -0.03 -0.11 -0.04 0.93 0.51 1t1hA17 LEU 282 HD23 -0.14 0.06 0.06 -0.04 0.89 0.83 1t1hA17 ASP 283 H -0.06 0.44 -0.25 -0.55 8.40 7.99 1t1hA17 ASP 283 HA -0.00 0.04 0.38 -0.75 4.63 4.29 1t1hA17 ASP 283 HB2 -0.02 -0.05 0.12 -0.04 2.71 2.71 1t1hA17 ASP 283 HB3 0.01 0.14 0.06 -0.04 2.70 2.87 1t1hA17 ALA 284 H 0.11 0.06 -0.71 -0.55 8.40 7.31 1t1hA17 ALA 284 HA 0.10 0.05 0.44 -0.75 4.34 4.17 1t1hA17 ALA 284 HB3 0.24 0.05 0.13 -0.04 1.41 1.79 1t1hA17 GLY 285 H 0.12 0.32 -0.52 -0.55 8.43 7.80 1t1hA17 GLY 285 HA2 0.04 0.04 0.26 -0.51 4.01 3.84 1t1hA17 GLY 285 HA3 0.02 0.12 0.76 -0.51 4.01 4.40 1t1hA17 HIS 286 H 0.32 0.34 0.13 -0.55 8.41 8.66 1t1hA17 HIS 286 HA 0.14 0.19 0.90 -0.75 4.63 5.11 1t1hA17 HIS 286 HB2 0.51 0.10 0.00 -0.04 3.26 3.84 1t1hA17 HIS 286 HB3 0.22 -0.12 -0.06 -0.04 3.20 3.20 1t1hA17 HIS 286 HD2 0.12 0.04 -0.23 -0.04 6.97 6.84 1t1hA17 HIS 286 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.65 1t1hA17 LYS 287 H 0.24 0.19 -0.00 -0.55 8.42 8.29 1t1hA17 LYS 287 HA 0.31 0.16 0.81 -0.75 4.32 4.85 1t1hA17 LYS 287 HB2 0.11 0.18 0.18 -0.04 1.87 2.29 1t1hA17 LYS 287 HB3 0.11 0.07 -0.12 -0.04 1.79 1.81 1t1hA17 LYS 287 HG2 0.08 0.01 -0.01 -0.04 1.46 1.49 1t1hA17 LYS 287 HG3 0.08 -0.07 0.06 -0.04 1.46 1.49 1t1hA17 LYS 287 HD2 0.05 0.10 0.02 -0.04 1.69 1.82 1t1hA17 LYS 287 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 1t1hA17 LYS 287 HE2 0.01 0.05 0.00 -0.04 2.99 3.01 1t1hA17 LYS 287 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.92 1t1hA17 THR 288 H 0.56 0.30 -0.15 -0.55 8.28 8.44 1t1hA17 THR 288 HA 0.13 -0.07 0.81 -0.75 4.39 4.50 1t1hA17 THR 288 HB -0.04 0.04 -0.06 -0.04 4.32 4.22 1t1hA17 THR 288 HG23 0.05 0.04 -0.10 -0.04 1.22 1.17 1t1hA17 CYS 289 H 0.14 0.05 -0.01 -0.55 8.50 8.14 1t1hA17 CYS 289 HA 0.42 0.19 0.48 -0.75 4.58 4.92 1t1hA17 CYS 289 HB2 0.15 -0.01 -0.01 -0.04 2.97 3.06 1t1hA17 CYS 289 HB3 0.16 0.11 0.02 -0.04 2.97 3.22 1t1hA17 PRO 290 HA -0.24 0.15 0.19 -0.51 4.44 4.02 1t1hA17 PRO 290 HB2 -0.07 0.08 -0.00 -0.04 2.28 2.25 1t1hA17 PRO 290 HB3 -0.28 0.08 0.09 -0.04 2.02 1.87 1t1hA17 PRO 290 HG2 0.15 0.01 0.00 -0.04 2.03 2.15 1t1hA17 PRO 290 HG3 -0.48 0.09 0.06 -0.04 2.03 1.65 1t1hA17 PRO 290 HD2 0.44 0.10 0.09 -0.04 3.68 4.27 1t1hA17 PRO 290 HD3 0.58 0.10 0.23 -0.04 3.65 4.52 1t1hA17 LYS 291 H 0.06 -0.09 -0.92 -0.55 8.42 6.91 1t1hA17 LYS 291 HA 0.02 0.19 0.45 -0.75 4.32 4.23 1t1hA17 LYS 291 HB2 0.06 -0.16 0.06 -0.04 1.87 1.79 1t1hA17 LYS 291 HB3 0.05 0.10 -0.01 -0.04 1.79 1.89 1t1hA17 LYS 291 HG2 0.16 0.08 -0.06 -0.04 1.46 1.60 1t1hA17 LYS 291 HG3 0.19 -0.13 -0.06 -0.04 1.46 1.41 1t1hA17 LYS 291 HD2 0.10 0.06 -0.02 -0.04 1.69 1.79 1t1hA17 LYS 291 HD3 0.18 0.01 -0.04 -0.04 1.68 1.79 1t1hA17 LYS 291 HE2 0.07 -0.08 -0.08 -0.04 2.99 2.86 1t1hA17 LYS 291 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.93 1t1hA17 SER 292 H 0.01 -0.10 0.05 -0.55 8.46 7.88 1t1hA17 SER 292 HA -0.02 0.26 0.54 -0.75 4.49 4.52 1t1hA17 SER 292 HB2 0.01 -0.07 -0.03 -0.04 3.95 3.81 1t1hA17 SER 292 HB3 -0.00 0.05 0.13 -0.04 3.93 4.07 1t1hA17 GLN 293 H -0.02 0.20 0.05 -0.55 8.47 8.16 1t1hA17 GLN 293 HA -0.02 0.04 0.29 -0.75 4.36 3.91 1t1hA17 GLN 293 HB2 -0.02 0.22 -0.12 -0.04 2.15 2.19 1t1hA17 GLN 293 HB3 -0.01 -0.02 0.21 -0.04 2.02 2.15 1t1hA17 GLN 293 HG2 -0.06 0.02 -0.07 -0.04 2.40 2.25 1t1hA17 GLN 293 HG3 -0.10 -0.02 -0.08 -0.04 2.39 2.15 1t1hA17 GLN 293 HE21 -0.11 0.10 -0.17 -0.04 6.97 6.75 1t1hA17 GLN 293 HE22 -0.18 -0.02 -0.14 -0.04 7.69 7.31 1t1hA17 GLU 294 H 0.02 -0.06 -0.15 -0.55 8.60 7.87 1t1hA17 GLU 294 HA 0.01 0.17 0.28 -0.75 4.29 4.00 1t1hA17 GLU 294 HB2 0.03 -0.09 -0.02 -0.04 2.09 1.97 1t1hA17 GLU 294 HB3 0.01 0.08 0.10 -0.04 1.99 2.15 1t1hA17 GLU 294 HG2 0.02 0.07 0.00 -0.04 2.34 2.38 1t1hA17 GLU 294 HG3 0.01 0.10 -0.07 -0.04 2.34 2.34 1t1hA17 THR 295 H 0.04 -0.24 -0.70 -0.55 8.28 6.83 1t1hA17 THR 295 HA 0.07 0.10 0.50 -0.75 4.39 4.30 1t1hA17 THR 295 HB 0.02 0.17 0.14 -0.04 4.32 4.60 1t1hA17 THR 295 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 1t1hA17 LEU 296 H 0.10 0.72 -0.04 -0.55 8.37 8.60 1t1hA17 LEU 296 HA 0.04 0.08 0.54 -0.75 4.35 4.26 1t1hA17 LEU 296 HB2 0.09 0.03 -0.02 -0.04 1.64 1.70 1t1hA17 LEU 296 HB3 0.06 0.08 -0.12 -0.04 1.64 1.62 1t1hA17 LEU 296 HG 0.21 -0.08 -0.61 -0.04 1.64 1.12 1t1hA17 LEU 296 HD13 0.21 0.02 -0.18 -0.04 0.93 0.95 1t1hA17 LEU 296 HD23 0.12 0.04 -0.26 -0.04 0.89 0.75 1t1hA17 LEU 297 H -0.02 0.23 0.02 -0.55 8.37 8.06 1t1hA17 LEU 297 HA -0.01 0.10 0.24 -0.75 4.35 3.94 1t1hA17 LEU 297 HB2 -0.09 0.09 0.12 -0.04 1.64 1.72 1t1hA17 LEU 297 HB3 -0.26 -0.12 0.11 -0.04 1.64 1.33 1t1hA17 LEU 297 HG -0.14 0.00 0.01 -0.04 1.64 1.47 1t1hA17 LEU 297 HD13 -0.15 -0.00 -0.12 -0.04 0.93 0.62 1t1hA17 LEU 297 HD23 -0.03 0.02 0.00 -0.04 0.89 0.84 1t1hA17 HIS 298 H -0.05 0.03 -0.05 -0.55 8.41 7.79 1t1hA17 HIS 298 HA 0.00 0.20 0.76 -0.75 4.63 4.84 1t1hA17 HIS 298 HB2 -0.00 -0.10 0.17 -0.04 3.26 3.29 1t1hA17 HIS 298 HB3 -0.01 0.05 -0.02 -0.04 3.20 3.18 1t1hA17 HIS 298 HD2 0.00 0.11 -0.11 -0.04 6.97 6.92 1t1hA17 HIS 298 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.71 1t1hA17 ALA 299 H 0.09 0.35 0.03 -0.55 8.40 8.32 1t1hA17 ALA 299 HA 0.03 -0.01 0.66 -0.75 4.34 4.27 1t1hA17 ALA 299 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1t1hA17 GLY 300 H 0.01 0.23 0.04 -0.55 8.43 8.16 1t1hA17 GLY 300 HA2 -0.02 0.15 0.71 -0.51 4.01 4.34 1t1hA17 GLY 300 HA3 -0.02 0.02 0.24 -0.51 4.01 3.75 1t1hA17 LEU 301 H -0.04 0.14 0.02 -0.55 8.37 7.94 1t1hA17 LEU 301 HA -0.07 0.15 0.43 -0.75 4.35 4.11 1t1hA17 LEU 301 HB2 -0.07 -0.03 0.07 -0.04 1.64 1.57 1t1hA17 LEU 301 HB3 -0.05 0.02 0.06 -0.04 1.64 1.62 1t1hA17 LEU 301 HG -0.08 0.04 -0.11 -0.04 1.64 1.46 1t1hA17 LEU 301 HD13 -0.12 0.00 -0.12 -0.04 0.93 0.65 1t1hA17 LEU 301 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.71 1t1hA17 THR 302 H -0.08 0.77 0.42 -0.55 8.28 8.84 1t1hA17 THR 302 HA -0.06 0.20 0.91 -0.75 4.39 4.69 1t1hA17 THR 302 HB -0.07 -0.05 0.01 -0.04 4.32 4.17 1t1hA17 THR 302 HG23 -0.09 -0.01 -0.13 -0.04 1.22 0.96 1t1hA17 PRO 303 HA -0.16 0.12 0.63 -0.51 4.44 4.53 1t1hA17 PRO 303 HB2 -0.35 -0.01 0.07 -0.04 2.28 1.95 1t1hA17 PRO 303 HB3 -0.10 0.04 0.06 -0.04 2.02 1.97 1t1hA17 PRO 303 HG2 0.00 0.05 0.09 -0.04 2.03 2.12 1t1hA17 PRO 303 HG3 -0.04 0.04 0.05 -0.04 2.03 2.03 1t1hA17 PRO 303 HD2 -0.08 0.10 0.22 -0.04 3.68 3.88 1t1hA17 PRO 303 HD3 -0.06 0.21 0.22 -0.04 3.65 3.97 1t1hA17 ASN 304 H -0.19 0.71 0.42 -0.55 8.53 8.92 1t1hA17 ASN 304 HA -0.32 0.10 0.71 -0.75 4.76 4.49 1t1hA17 ASN 304 HB2 -0.12 0.05 0.02 -0.04 2.88 2.79 1t1hA17 ASN 304 HB3 -0.09 -0.03 0.07 -0.04 2.79 2.69 1t1hA17 ASN 304 HD21 -0.07 0.05 -0.10 -0.04 7.03 6.87 1t1hA17 ASN 304 HD22 -0.05 0.04 -0.06 -0.04 7.74 7.64 1t1hA17 TYR 305 H -0.22 0.21 0.22 -0.55 8.29 7.95 1t1hA17 TYR 305 HA 0.00 0.18 0.56 -0.75 4.56 4.54 1t1hA17 TYR 305 HB2 -0.01 0.01 0.08 -0.04 3.06 3.11 1t1hA17 TYR 305 HB3 -0.00 0.04 0.08 -0.04 2.98 3.06 1t1hA17 TYR 305 HD2 -0.00 -0.02 -0.01 -0.04 7.15 7.08 1t1hA17 TYR 305 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1t1hA17 VAL 306 H 0.03 0.06 -0.02 -0.55 8.24 7.76 1t1hA17 VAL 306 HA 0.03 0.14 0.33 -0.75 4.13 3.88 1t1hA17 VAL 306 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 1t1hA17 VAL 306 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 1t1hA17 VAL 306 HG23 -0.04 0.02 0.02 -0.04 0.95 0.91 1t1hA17 LEU 307 H 0.01 0.04 -0.43 -0.55 8.37 7.44 1t1hA17 LEU 307 HA 0.03 0.23 0.41 -0.75 4.35 4.26 1t1hA17 LEU 307 HB2 -0.00 -0.07 -0.02 -0.04 1.64 1.51 1t1hA17 LEU 307 HB3 0.03 0.03 -0.11 -0.04 1.64 1.55 1t1hA17 LEU 307 HG 0.04 0.07 -0.10 -0.04 1.64 1.61 1t1hA17 LEU 307 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1t1hA17 LEU 307 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.74 1t1hA17 LYS 308 H 0.05 0.15 -0.13 -0.55 8.42 7.93 1t1hA17 LYS 308 HA 0.07 0.09 0.23 -0.75 4.32 3.96 1t1hA17 LYS 308 HB2 0.05 0.04 0.20 -0.04 1.87 2.13 1t1hA17 LYS 308 HB3 0.09 0.03 0.15 -0.04 1.79 2.02 1t1hA17 LYS 308 HG2 0.07 -0.01 -0.18 -0.04 1.46 1.30 1t1hA17 LYS 308 HG3 0.06 0.30 0.19 -0.04 1.46 1.98 1t1hA17 LYS 308 HD2 0.11 -0.02 0.02 -0.04 1.69 1.76 1t1hA17 LYS 308 HD3 0.07 -0.01 0.01 -0.04 1.68 1.71 1t1hA17 LYS 308 HE2 0.05 -0.00 0.16 -0.04 2.99 3.16 1t1hA17 LYS 308 HE3 0.05 0.04 0.08 -0.04 2.99 3.13 1t1hA17 SER 309 H 0.08 0.21 -0.34 -0.55 8.46 7.86 1t1hA17 SER 309 HA 0.08 0.07 0.31 -0.75 4.49 4.21 1t1hA17 SER 309 HB2 0.06 0.00 0.07 -0.04 3.95 4.05 1t1hA17 SER 309 HB3 0.06 0.07 -0.00 -0.04 3.93 4.01 1t1hA17 LEU 310 H 0.13 0.29 -0.38 -0.55 8.37 7.87 1t1hA17 LEU 310 HA 0.32 0.14 0.77 -0.75 4.35 4.83 1t1hA17 LEU 310 HB2 0.12 0.12 0.28 -0.04 1.64 2.12 1t1hA17 LEU 310 HB3 0.13 0.00 0.05 -0.04 1.64 1.78 1t1hA17 LEU 310 HG 0.01 -0.04 0.04 -0.04 1.64 1.61 1t1hA17 LEU 310 HD13 0.22 0.01 -0.02 -0.04 0.93 1.10 1t1hA17 LEU 310 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1t1hA17 ILE 311 H 0.21 0.73 0.22 -0.55 8.25 8.86 1t1hA17 ILE 311 HA 0.43 -0.00 0.45 -0.75 4.18 4.29 1t1hA17 ILE 311 HB 0.14 0.22 0.01 -0.04 1.89 2.22 1t1hA17 ILE 311 HG12 0.12 0.25 -0.21 -0.04 1.49 1.60 1t1hA17 ILE 311 HG13 0.11 0.12 -0.16 -0.04 1.21 1.24 1t1hA17 ILE 311 HG23 0.13 0.02 0.02 -0.04 0.93 1.06 1t1hA17 ILE 311 HD13 0.07 -0.10 -0.59 -0.04 0.88 0.22 1t1hA17 ALA 312 H 0.15 0.40 -0.23 -0.55 8.40 8.17 1t1hA17 ALA 312 HA 0.10 0.06 0.42 -0.75 4.34 4.16 1t1hA17 ALA 312 HB3 0.08 0.03 0.12 -0.04 1.41 1.60 1t1hA17 LEU 313 H 0.19 0.33 -0.71 -0.55 8.37 7.64 1t1hA17 LEU 313 HA 0.06 0.11 0.70 -0.75 4.35 4.46 1t1hA17 LEU 313 HB2 0.12 -0.00 0.11 -0.04 1.64 1.82 1t1hA17 LEU 313 HB3 0.24 0.26 0.26 -0.04 1.64 2.36 1t1hA17 LEU 313 HG 0.04 -0.06 -0.05 -0.04 1.64 1.53 1t1hA17 LEU 313 HD13 0.13 -0.01 0.04 -0.04 0.93 1.04 1t1hA17 LEU 313 HD23 0.23 -0.01 -0.10 -0.04 0.89 0.96 1t1hA17 TRP 314 H 0.20 0.37 0.05 -0.55 7.97 8.04 1t1hA17 TRP 314 HA -0.27 0.09 0.46 -0.75 4.62 4.15 1t1hA17 TRP 314 HB2 -1.10 0.05 0.13 -0.04 3.23 2.26 1t1hA17 TRP 314 HB3 -0.35 0.04 0.11 -0.04 3.23 2.99 1t1hA17 TRP 314 HD1 -1.18 -0.01 0.01 -0.04 7.22 6.00 1t1hA17 TRP 314 HE1 -0.25 0.08 0.03 -0.04 10.20 10.02 1t1hA17 TRP 314 HE3 -0.13 0.05 -0.25 -0.04 7.59 7.22 1t1hA17 TRP 314 HZ2 -0.07 0.04 0.01 -0.04 7.44 7.38 1t1hA17 TRP 314 HZ3 -0.05 -0.00 -0.06 -0.04 7.13 6.98 1t1hA17 TRP 314 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.07 1t1hA17 CYS 315 H 0.18 0.49 0.03 -0.55 8.50 8.66 1t1hA17 CYS 315 HA 0.13 0.28 0.62 -0.75 4.58 4.86 1t1hA17 CYS 315 HB2 0.08 -0.07 0.17 -0.04 2.97 3.11 1t1hA17 CYS 315 HB3 0.16 -0.01 0.17 -0.04 2.97 3.24 1t1hA17 GLU 316 H -0.00 0.07 -0.86 -0.55 8.60 7.26 1t1hA17 GLU 316 HA -0.03 0.05 0.52 -0.75 4.29 4.07 1t1hA17 GLU 316 HB2 0.00 0.13 0.11 -0.04 2.09 2.30 1t1hA17 GLU 316 HB3 -0.03 0.25 0.10 -0.04 1.99 2.27 1t1hA17 GLU 316 HG2 -0.05 0.00 -0.17 -0.04 2.34 2.08 1t1hA17 GLU 316 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.26 1t1hA17 SER 317 H -0.21 0.21 -0.30 -0.55 8.46 7.61 1t1hA17 SER 317 HA -0.19 0.02 0.50 -0.75 4.49 4.07 1t1hA17 SER 317 HB2 -0.76 0.16 0.26 -0.04 3.95 3.56 1t1hA17 SER 317 HB3 -0.44 -0.07 0.06 -0.04 3.93 3.44 1t1hA17 ASN 318 H -0.41 0.51 0.03 -0.55 8.53 8.11 1t1hA17 ASN 318 HA -0.16 0.13 0.83 -0.75 4.76 4.80 1t1hA17 ASN 318 HB2 -0.33 0.01 -0.07 -0.04 2.88 2.45 1t1hA17 ASN 318 HB3 -0.48 -0.00 0.07 -0.04 2.79 2.34 1t1hA17 ASN 318 HD21 0.07 -0.02 -0.07 -0.04 7.03 6.96 1t1hA17 ASN 318 HD22 0.06 -0.01 -0.11 -0.04 7.74 7.64 1t1hA17 GLY 319 H -0.05 0.12 0.02 -0.55 8.43 7.97 1t1hA17 GLY 319 HA2 0.00 0.22 0.47 -0.51 4.01 4.20 1t1hA17 GLY 319 HA3 -0.00 -0.04 0.37 -0.51 4.01 3.82 1t1hA17 ILE 320 H 0.07 0.33 0.43 -0.55 8.25 8.54 1t1hA17 ILE 320 HA 0.08 0.13 0.87 -0.75 4.18 4.51 1t1hA17 ILE 320 HB 0.25 0.02 -0.11 -0.04 1.89 2.01 1t1hA17 ILE 320 HG12 0.12 -0.20 -0.23 -0.04 1.49 1.13 1t1hA17 ILE 320 HG13 0.12 0.02 0.05 -0.04 1.21 1.37 1t1hA17 ILE 320 HG23 0.33 0.09 0.15 -0.04 0.93 1.46 1t1hA17 ILE 320 HD13 0.19 -0.01 -0.09 -0.04 0.88 0.94 1t1hA17 GLU 321 H 0.06 0.27 0.12 -0.55 8.60 8.51 1t1hA17 GLU 321 HA 0.05 -0.21 0.35 -0.75 4.29 3.72 1t1hA17 GLU 321 HB2 0.05 0.33 0.10 -0.04 2.09 2.52 1t1hA17 GLU 321 HB3 0.04 0.03 -0.13 -0.04 1.99 1.88 1t1hA17 GLU 321 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 1t1hA17 GLU 321 HG3 0.04 -0.07 0.07 -0.04 2.34 2.34