============================================================================= 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 5.815 -7.501 6.426 -99.200 -91.000 TYR 8 0.840 5.890 -10.071 -2.431 -99.200 -91.000 PHE 9 1.000 1.306 -10.457 0.359 -99.200 -91.000 TYR 30 0.840 2.494 3.779 1.715 -99.200 -91.000 TRP 38 1.040 -0.906 11.464 4.102 -99.200 -91.000 TRP6 38 1.020 -0.418 9.169 3.944 -99.200 -91.000 HIS 43 0.900 -0.293 17.029 6.472 -99.200 -91.000 HIS 55 0.900 6.424 19.619 -6.778 -99.200 -91.000 TYR 62 0.840 -2.750 -1.812 -12.547 -99.200 -91.000 TRP 71 1.040 -1.597 -12.180 3.245 -99.200 -91.000 TRP6 71 1.020 -2.825 -11.598 5.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1hA4 GLY 244 HA2 -0.04 -0.01 0.12 -0.51 4.01 3.57 1t1hA4 GLY 244 HA3 -0.02 -0.13 0.20 -0.51 4.01 3.55 1t1hA4 SER 245 H 0.01 0.04 0.01 -0.55 8.46 7.98 1t1hA4 SER 245 HA 0.03 0.02 0.36 -0.75 4.49 4.15 1t1hA4 SER 245 HB2 0.03 0.24 0.14 -0.04 3.95 4.32 1t1hA4 SER 245 HB3 0.03 -0.01 -0.04 -0.04 3.93 3.87 1t1hA4 PRO 246 HA 0.16 0.03 0.40 -0.51 4.44 4.51 1t1hA4 PRO 246 HB2 0.05 0.06 0.16 -0.04 2.28 2.51 1t1hA4 PRO 246 HB3 0.09 0.01 0.06 -0.04 2.02 2.14 1t1hA4 PRO 246 HG2 0.04 0.05 0.08 -0.04 2.03 2.15 1t1hA4 PRO 246 HG3 0.07 0.03 0.05 -0.04 2.03 2.14 1t1hA4 PRO 246 HD2 0.04 0.13 0.12 -0.04 3.68 3.93 1t1hA4 PRO 246 HD3 0.04 0.04 0.18 -0.04 3.65 3.88 1t1hA4 GLU 247 H 0.13 0.38 0.28 -0.55 8.60 8.85 1t1hA4 GLU 247 HA 0.09 0.11 0.58 -0.75 4.29 4.31 1t1hA4 GLU 247 HB2 0.10 -0.09 0.10 -0.04 2.09 2.16 1t1hA4 GLU 247 HB3 0.07 -0.01 -0.07 -0.04 1.99 1.93 1t1hA4 GLU 247 HG2 0.06 -0.03 -0.01 -0.04 2.34 2.31 1t1hA4 GLU 247 HG3 0.07 0.27 0.07 -0.04 2.34 2.71 1t1hA4 PHE 248 H 0.17 0.01 -0.01 -0.55 8.34 7.96 1t1hA4 PHE 248 HA -0.03 -0.03 0.35 -0.75 4.62 4.16 1t1hA4 PHE 248 HB2 -0.04 -0.06 -0.16 -0.04 3.15 2.85 1t1hA4 PHE 248 HB3 -0.02 0.26 0.05 -0.04 3.06 3.31 1t1hA4 PHE 248 HD2 -0.07 -0.01 0.02 -0.04 7.28 7.18 1t1hA4 PHE 248 HE2 -0.04 -0.14 -0.00 -0.04 7.38 7.15 1t1hA4 PHE 248 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 1t1hA4 PRO 249 HA -0.36 0.21 0.62 -0.51 4.44 4.40 1t1hA4 PRO 249 HB2 -1.42 -0.14 -0.03 -0.04 2.28 0.65 1t1hA4 PRO 249 HB3 -0.54 0.08 0.10 -0.04 2.02 1.63 1t1hA4 PRO 249 HG2 0.28 0.08 -0.00 -0.04 2.03 2.36 1t1hA4 PRO 249 HG3 0.03 0.09 -0.02 -0.04 2.03 2.09 1t1hA4 PRO 249 HD2 0.27 0.06 0.08 -0.04 3.68 4.05 1t1hA4 PRO 249 HD3 0.10 0.02 0.13 -0.04 3.65 3.86 1t1hA4 GLU 250 H -0.56 0.18 0.10 -0.55 8.60 7.77 1t1hA4 GLU 250 HA -0.40 0.16 0.34 -0.75 4.29 3.63 1t1hA4 GLU 250 HB2 -0.08 -0.00 0.05 -0.04 2.09 2.01 1t1hA4 GLU 250 HB3 -0.09 0.02 0.14 -0.04 1.99 2.02 1t1hA4 GLU 250 HG2 -0.14 0.06 0.00 -0.04 2.34 2.22 1t1hA4 GLU 250 HG3 -0.18 -0.04 0.07 -0.04 2.34 2.16 1t1hA4 TYR 251 H -0.91 0.05 -0.66 -0.55 8.29 6.22 1t1hA4 TYR 251 HA -0.17 0.24 0.86 -0.75 4.56 4.73 1t1hA4 TYR 251 HB2 -0.32 0.01 0.12 -0.04 3.06 2.83 1t1hA4 TYR 251 HB3 -0.18 0.04 -0.12 -0.04 2.98 2.67 1t1hA4 TYR 251 HD2 -0.60 0.02 0.00 -0.04 7.15 6.53 1t1hA4 TYR 251 HE2 -0.09 0.04 0.00 -0.04 6.85 6.76 1t1hA4 PHE 252 H -0.04 0.19 -0.20 -0.55 8.34 7.74 1t1hA4 PHE 252 HA -0.01 0.14 0.63 -0.75 4.62 4.63 1t1hA4 PHE 252 HB2 -0.22 0.00 -0.06 -0.04 3.15 2.84 1t1hA4 PHE 252 HB3 -0.35 0.00 -0.04 -0.04 3.06 2.63 1t1hA4 PHE 252 HD2 -0.12 -0.07 -0.04 -0.04 7.28 7.01 1t1hA4 PHE 252 HE2 0.24 0.08 -0.09 -0.04 7.38 7.57 1t1hA4 PHE 252 HZ 0.34 0.02 -0.00 -0.04 7.32 7.64 1t1hA4 ARG 253 H 0.25 0.15 0.08 -0.55 8.46 8.38 1t1hA4 ARG 253 HA -0.01 -0.01 0.20 -0.75 4.34 3.77 1t1hA4 ARG 253 HB2 0.35 0.05 0.09 -0.04 1.90 2.34 1t1hA4 ARG 253 HB3 0.04 -0.02 -0.19 -0.04 1.80 1.59 1t1hA4 ARG 253 HG2 -0.01 0.06 0.01 -0.04 1.67 1.68 1t1hA4 ARG 253 HG3 -0.16 0.05 -0.03 -0.04 1.67 1.49 1t1hA4 ARG 253 HD2 -0.17 -0.08 -0.01 -0.04 3.22 2.92 1t1hA4 ARG 253 HD3 -0.23 -0.07 -0.08 -0.04 3.22 2.81 1t1hA4 CYS 254 H 0.01 0.09 0.23 -0.55 8.50 8.28 1t1hA4 CYS 254 HA 0.11 0.37 1.04 -0.75 4.58 5.34 1t1hA4 CYS 254 HB2 0.08 -0.06 0.25 -0.04 2.97 3.20 1t1hA4 CYS 254 HB3 0.03 -0.24 0.32 -0.04 2.97 3.03 1t1hA4 PRO 255 HA -0.07 0.15 0.26 -0.51 4.44 4.27 1t1hA4 PRO 255 HB2 -0.14 0.09 0.02 -0.04 2.28 2.21 1t1hA4 PRO 255 HB3 -0.04 0.10 0.04 -0.04 2.02 2.07 1t1hA4 PRO 255 HG2 -0.61 -0.02 -0.04 -0.04 2.03 1.32 1t1hA4 PRO 255 HG3 -0.09 0.09 0.02 -0.04 2.03 2.01 1t1hA4 PRO 255 HD2 -0.14 -0.03 0.24 -0.04 3.68 3.71 1t1hA4 PRO 255 HD3 0.09 0.41 0.15 -0.04 3.65 4.26 1t1hA4 ILE 256 H -0.08 -0.11 -0.70 -0.55 8.25 6.81 1t1hA4 ILE 256 HA -0.10 0.19 0.46 -0.75 4.18 3.98 1t1hA4 ILE 256 HB 0.03 -0.10 0.04 -0.04 1.89 1.82 1t1hA4 ILE 256 HG12 -0.05 -0.14 0.02 -0.04 1.49 1.28 1t1hA4 ILE 256 HG13 0.12 -0.06 -0.02 -0.04 1.21 1.20 1t1hA4 ILE 256 HG23 0.10 0.03 -0.05 -0.04 0.93 0.97 1t1hA4 ILE 256 HD13 0.08 0.04 -0.12 -0.04 0.88 0.84 1t1hA4 SER 257 H -0.02 -0.13 0.04 -0.55 8.46 7.80 1t1hA4 SER 257 HA -0.04 0.26 0.49 -0.75 4.49 4.46 1t1hA4 SER 257 HB2 0.00 -0.12 -0.04 -0.04 3.95 3.76 1t1hA4 SER 257 HB3 -0.01 0.08 0.14 -0.04 3.93 4.10 1t1hA4 LEU 258 H -0.04 0.24 0.14 -0.55 8.37 8.17 1t1hA4 LEU 258 HA -0.04 -0.03 0.40 -0.75 4.35 3.92 1t1hA4 LEU 258 HB2 -0.05 -0.02 -0.23 -0.04 1.64 1.30 1t1hA4 LEU 258 HB3 -0.03 0.17 0.32 -0.04 1.64 2.06 1t1hA4 LEU 258 HG -0.08 0.04 0.03 -0.04 1.64 1.59 1t1hA4 LEU 258 HD13 -0.10 -0.01 0.03 -0.04 0.93 0.81 1t1hA4 LEU 258 HD23 -0.11 -0.02 -0.01 -0.04 0.89 0.70 1t1hA4 GLU 259 H 0.00 -0.15 -0.11 -0.55 8.60 7.80 1t1hA4 GLU 259 HA 0.03 0.40 0.54 -0.75 4.29 4.51 1t1hA4 GLU 259 HB2 0.04 0.06 -0.03 -0.04 2.09 2.12 1t1hA4 GLU 259 HB3 0.02 0.05 -0.05 -0.04 1.99 1.97 1t1hA4 GLU 259 HG2 0.04 -0.03 -0.34 -0.04 2.34 1.97 1t1hA4 GLU 259 HG3 0.04 -0.01 -0.13 -0.04 2.34 2.20 1t1hA4 LEU 260 H 0.01 -0.19 -0.10 -0.55 8.37 7.55 1t1hA4 LEU 260 HA 0.03 -0.12 0.37 -0.75 4.35 3.87 1t1hA4 LEU 260 HB2 -0.04 0.02 -0.32 -0.04 1.64 1.26 1t1hA4 LEU 260 HB3 0.09 0.21 0.12 -0.04 1.64 2.01 1t1hA4 LEU 260 HG -0.01 0.01 -0.07 -0.04 1.64 1.53 1t1hA4 LEU 260 HD13 0.20 0.01 -0.05 -0.04 0.93 1.04 1t1hA4 LEU 260 HD23 -0.18 0.00 -0.21 -0.04 0.89 0.47 1t1hA4 MET 261 H 0.07 -0.03 0.05 -0.55 8.47 8.02 1t1hA4 MET 261 HA 0.06 -0.05 0.17 -0.75 4.52 3.94 1t1hA4 MET 261 HB2 0.04 -0.02 -0.27 -0.04 2.15 1.86 1t1hA4 MET 261 HB3 0.07 -0.22 0.03 -0.04 2.03 1.87 1t1hA4 MET 261 HG2 0.08 0.09 -0.04 -0.04 2.63 2.73 1t1hA4 MET 261 HG3 0.05 0.06 -0.26 -0.04 2.56 2.38 1t1hA4 MET 261 HE3 0.12 0.14 -0.12 -0.04 2.10 2.20 1t1hA4 LYS 262 H 0.05 -0.07 0.09 -0.55 8.42 7.93 1t1hA4 LYS 262 HA 0.08 0.30 0.77 -0.75 4.32 4.71 1t1hA4 LYS 262 HB2 0.04 -0.13 0.11 -0.04 1.87 1.84 1t1hA4 LYS 262 HB3 0.05 0.08 0.02 -0.04 1.79 1.89 1t1hA4 LYS 262 HG2 0.05 -0.10 0.00 -0.04 1.46 1.38 1t1hA4 LYS 262 HG3 0.04 0.00 0.01 -0.04 1.46 1.48 1t1hA4 LYS 262 HD2 0.06 0.01 -0.02 -0.04 1.69 1.70 1t1hA4 LYS 262 HD3 0.07 0.02 0.01 -0.04 1.68 1.73 1t1hA4 LYS 262 HE2 0.10 0.00 -0.03 -0.04 2.99 3.02 1t1hA4 LYS 262 HE3 0.09 0.10 -0.31 -0.04 2.99 2.83 1t1hA4 ASP 263 H 0.02 -0.03 0.04 -0.55 8.40 7.88 1t1hA4 ASP 263 HA -0.03 0.20 0.45 -0.75 4.63 4.50 1t1hA4 ASP 263 HB2 -0.10 0.03 0.02 -0.04 2.71 2.62 1t1hA4 ASP 263 HB3 0.00 0.15 0.00 -0.04 2.70 2.81 1t1hA4 PRO 264 HA -0.03 -0.01 0.44 -0.51 4.44 4.33 1t1hA4 PRO 264 HB2 -0.04 0.04 -0.40 -0.04 2.28 1.84 1t1hA4 PRO 264 HB3 0.02 -0.12 -0.42 -0.04 2.02 1.46 1t1hA4 PRO 264 HG2 -0.07 0.07 -0.05 -0.04 2.03 1.94 1t1hA4 PRO 264 HG3 -0.01 0.09 -0.20 -0.04 2.03 1.86 1t1hA4 PRO 264 HD2 -0.13 0.20 0.16 -0.04 3.68 3.87 1t1hA4 PRO 264 HD3 -0.03 0.20 -0.13 -0.04 3.65 3.65 1t1hA4 VAL 265 H -0.06 0.43 0.26 -0.55 8.24 8.32 1t1hA4 VAL 265 HA -0.12 0.05 0.98 -0.75 4.13 4.29 1t1hA4 VAL 265 HB -0.08 0.07 -0.09 -0.04 2.12 1.97 1t1hA4 VAL 265 HG13 -0.08 0.00 -0.08 -0.04 0.97 0.77 1t1hA4 VAL 265 HG23 -0.08 -0.02 0.03 -0.04 0.95 0.85 1t1hA4 ILE 266 H -0.10 0.52 0.31 -0.55 8.25 8.43 1t1hA4 ILE 266 HA -0.14 0.54 1.08 -0.75 4.18 4.91 1t1hA4 ILE 266 HB -0.08 0.06 0.19 -0.04 1.89 2.03 1t1hA4 ILE 266 HG12 -0.10 0.13 -0.23 -0.04 1.49 1.24 1t1hA4 ILE 266 HG13 -0.10 -0.14 -0.07 -0.04 1.21 0.86 1t1hA4 ILE 266 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.68 1t1hA4 ILE 266 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.71 1t1hA4 VAL 267 H -0.12 0.49 0.32 -0.55 8.24 8.38 1t1hA4 VAL 267 HA -0.05 0.34 0.68 -0.75 4.13 4.34 1t1hA4 VAL 267 HB -0.07 0.01 -0.02 -0.04 2.12 2.01 1t1hA4 VAL 267 HG13 -0.03 0.05 -0.04 -0.04 0.97 0.90 1t1hA4 VAL 267 HG23 -0.10 0.00 -0.36 -0.04 0.95 0.45 1t1hA4 SER 268 H -0.01 0.17 0.18 -0.55 8.46 8.25 1t1hA4 SER 268 HA -0.01 0.05 0.53 -0.75 4.49 4.31 1t1hA4 SER 268 HB2 0.01 0.01 0.25 -0.04 3.95 4.18 1t1hA4 SER 268 HB3 0.03 0.16 0.17 -0.04 3.93 4.25 1t1hA4 THR 269 H 0.01 0.22 0.18 -0.55 8.28 8.13 1t1hA4 THR 269 HA 0.02 0.09 0.36 -0.75 4.39 4.11 1t1hA4 THR 269 HB 0.04 0.14 0.37 -0.04 4.32 4.81 1t1hA4 THR 269 HG23 0.06 -0.04 -0.03 -0.04 1.22 1.18 1t1hA4 GLY 270 H -0.03 0.27 -0.41 -0.55 8.43 7.72 1t1hA4 GLY 270 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 1t1hA4 GLY 270 HA3 -0.03 0.13 0.62 -0.51 4.01 4.22 1t1hA4 GLN 271 H -0.10 0.19 -0.16 -0.55 8.47 7.85 1t1hA4 GLN 271 HA -0.32 0.11 0.47 -0.75 4.36 3.86 1t1hA4 GLN 271 HB2 -1.12 -0.05 -0.07 -0.04 2.15 0.88 1t1hA4 GLN 271 HB3 -0.14 -0.00 -0.04 -0.04 2.02 1.79 1t1hA4 GLN 271 HG2 -0.06 0.26 -0.05 -0.04 2.40 2.51 1t1hA4 GLN 271 HG3 -0.19 -0.16 0.11 -0.04 2.39 2.10 1t1hA4 GLN 271 HE21 0.15 -0.00 -0.13 -0.04 6.97 6.95 1t1hA4 GLN 271 HE22 0.18 -0.01 -0.11 -0.04 7.69 7.72 1t1hA4 THR 272 H -0.46 0.23 0.10 -0.55 8.28 7.61 1t1hA4 THR 272 HA -0.23 0.35 0.63 -0.75 4.39 4.39 1t1hA4 THR 272 HB -0.08 -0.00 0.11 -0.04 4.32 4.31 1t1hA4 THR 272 HG23 -0.09 -0.04 -0.22 -0.04 1.22 0.82 1t1hA4 TYR 273 H -0.14 0.46 0.07 -0.55 8.29 8.13 1t1hA4 TYR 273 HA 0.02 0.23 0.94 -0.75 4.56 5.00 1t1hA4 TYR 273 HB2 -0.01 0.03 -0.04 -0.04 3.06 3.01 1t1hA4 TYR 273 HB3 0.07 -0.12 0.12 -0.04 2.98 3.02 1t1hA4 TYR 273 HD2 0.08 0.10 -0.05 -0.04 7.15 7.24 1t1hA4 TYR 273 HE2 0.16 0.05 -0.01 -0.04 6.85 7.00 1t1hA4 GLU 274 H 0.16 0.11 0.16 -0.55 8.60 8.49 1t1hA4 GLU 274 HA 0.04 0.10 0.47 -0.75 4.29 4.14 1t1hA4 GLU 274 HB2 0.06 0.04 0.12 -0.04 2.09 2.27 1t1hA4 GLU 274 HB3 0.07 -0.01 0.13 -0.04 1.99 2.14 1t1hA4 GLU 274 HG2 0.04 0.19 -0.05 -0.04 2.34 2.48 1t1hA4 GLU 274 HG3 0.03 -0.24 -0.15 -0.04 2.34 1.93 1t1hA4 ARG 275 H 0.00 0.30 0.28 -0.55 8.46 8.49 1t1hA4 ARG 275 HA -0.05 0.08 0.35 -0.75 4.34 3.97 1t1hA4 ARG 275 HB2 -0.04 0.11 0.21 -0.04 1.90 2.14 1t1hA4 ARG 275 HB3 -0.02 0.02 0.19 -0.04 1.80 1.94 1t1hA4 ARG 275 HG2 -0.03 0.01 -0.13 -0.04 1.67 1.47 1t1hA4 ARG 275 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.62 1t1hA4 ARG 275 HD2 -0.04 0.03 0.00 -0.04 3.22 3.17 1t1hA4 ARG 275 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.17 1t1hA4 SER 276 H 0.01 0.08 -0.14 -0.55 8.46 7.86 1t1hA4 SER 276 HA -0.01 0.17 0.36 -0.75 4.49 4.26 1t1hA4 SER 276 HB2 0.02 -0.02 -0.03 -0.04 3.95 3.88 1t1hA4 SER 276 HB3 0.02 0.11 0.07 -0.04 3.93 4.08 1t1hA4 SER 277 H 0.02 0.12 -0.64 -0.55 8.46 7.41 1t1hA4 SER 277 HA 0.09 0.25 0.71 -0.75 4.49 4.79 1t1hA4 SER 277 HB2 0.09 0.03 0.11 -0.04 3.95 4.14 1t1hA4 SER 277 HB3 0.13 0.03 0.01 -0.04 3.93 4.06 1t1hA4 ILE 278 H -0.03 0.57 0.07 -0.55 8.25 8.30 1t1hA4 ILE 278 HA -0.93 0.11 0.44 -0.75 4.18 3.04 1t1hA4 ILE 278 HB -0.07 -0.05 -0.01 -0.04 1.89 1.72 1t1hA4 ILE 278 HG12 -0.24 0.05 -0.11 -0.04 1.49 1.15 1t1hA4 ILE 278 HG13 -0.49 0.01 -0.35 -0.04 1.21 0.34 1t1hA4 ILE 278 HG23 -0.11 0.10 -0.01 -0.04 0.93 0.88 1t1hA4 ILE 278 HD13 -1.10 -0.01 -0.03 -0.04 0.88 -0.30 1t1hA4 GLN 279 H -0.16 0.49 0.05 -0.55 8.47 8.30 1t1hA4 GLN 279 HA -0.25 0.02 0.35 -0.75 4.36 3.72 1t1hA4 GLN 279 HB2 -0.08 0.21 0.11 -0.04 2.15 2.35 1t1hA4 GLN 279 HB3 -0.08 0.03 0.05 -0.04 2.02 1.98 1t1hA4 GLN 279 HG2 -0.13 -0.01 0.00 -0.04 2.40 2.21 1t1hA4 GLN 279 HG3 -0.12 -0.04 0.08 -0.04 2.39 2.27 1t1hA4 GLN 279 HE21 -0.06 -0.00 -0.00 -0.04 6.97 6.86 1t1hA4 GLN 279 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.63 1t1hA4 LYS 280 H -0.07 0.04 -0.84 -0.55 8.42 7.00 1t1hA4 LYS 280 HA 0.02 0.08 0.40 -0.75 4.32 4.06 1t1hA4 LYS 280 HB2 0.05 0.07 0.11 -0.04 1.87 2.05 1t1hA4 LYS 280 HB3 0.06 -0.01 -0.10 -0.04 1.79 1.70 1t1hA4 LYS 280 HG2 0.20 0.01 -0.44 -0.04 1.46 1.19 1t1hA4 LYS 280 HG3 0.09 -0.03 -0.06 -0.04 1.46 1.41 1t1hA4 LYS 280 HD2 0.18 0.13 0.15 -0.04 1.69 2.10 1t1hA4 LYS 280 HD3 0.12 -0.03 -0.01 -0.04 1.68 1.72 1t1hA4 LYS 280 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 1t1hA4 LYS 280 HE3 0.06 0.23 0.13 -0.04 2.99 3.36 1t1hA4 TRP 281 H 0.02 0.31 -0.26 -0.55 7.97 7.49 1t1hA4 TRP 281 HA 0.00 0.21 0.81 -0.75 4.62 4.89 1t1hA4 TRP 281 HB2 -0.09 0.01 0.06 -0.04 3.23 3.17 1t1hA4 TRP 281 HB3 -0.04 0.05 0.06 -0.04 3.23 3.26 1t1hA4 TRP 281 HD1 0.01 -0.09 -0.33 -0.04 7.22 6.77 1t1hA4 TRP 281 HE1 0.04 -0.05 -0.06 -0.04 10.20 10.09 1t1hA4 TRP 281 HE3 -0.03 0.17 0.06 -0.04 7.59 7.75 1t1hA4 TRP 281 HZ2 0.08 0.02 0.11 -0.04 7.44 7.60 1t1hA4 TRP 281 HZ3 -0.09 -0.11 -0.12 -0.04 7.13 6.78 1t1hA4 TRP 281 HH2 -0.01 -0.10 0.01 -0.04 7.19 7.05 1t1hA4 LEU 282 H -0.58 0.59 0.13 -0.55 8.37 7.95 1t1hA4 LEU 282 HA -0.10 0.17 0.57 -0.75 4.35 4.24 1t1hA4 LEU 282 HB2 -0.29 -0.08 0.11 -0.04 1.64 1.33 1t1hA4 LEU 282 HB3 -0.16 0.03 0.01 -0.04 1.64 1.47 1t1hA4 LEU 282 HG -0.94 0.12 -0.07 -0.04 1.64 0.70 1t1hA4 LEU 282 HD13 -0.23 -0.03 -0.13 -0.04 0.93 0.51 1t1hA4 LEU 282 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 1t1hA4 ASP 283 H -0.07 0.49 -0.17 -0.55 8.40 8.10 1t1hA4 ASP 283 HA -0.01 0.03 0.37 -0.75 4.63 4.27 1t1hA4 ASP 283 HB2 -0.03 -0.06 0.12 -0.04 2.71 2.70 1t1hA4 ASP 283 HB3 0.00 0.13 0.05 -0.04 2.70 2.84 1t1hA4 ALA 284 H 0.10 0.07 -0.81 -0.55 8.40 7.22 1t1hA4 ALA 284 HA 0.09 0.05 0.45 -0.75 4.34 4.17 1t1hA4 ALA 284 HB3 0.21 0.07 0.12 -0.04 1.41 1.77 1t1hA4 GLY 285 H 0.13 0.30 -0.33 -0.55 8.43 7.98 1t1hA4 GLY 285 HA2 0.01 0.01 0.24 -0.51 4.01 3.76 1t1hA4 GLY 285 HA3 -0.01 0.17 0.94 -0.51 4.01 4.60 1t1hA4 HIS 286 H 0.27 0.21 0.25 -0.55 8.41 8.60 1t1hA4 HIS 286 HA 0.10 0.20 0.95 -0.75 4.63 5.13 1t1hA4 HIS 286 HB2 0.52 0.11 -0.00 -0.04 3.26 3.84 1t1hA4 HIS 286 HB3 0.26 -0.17 0.07 -0.04 3.20 3.32 1t1hA4 HIS 286 HD2 0.13 0.02 -0.28 -0.04 6.97 6.80 1t1hA4 HIS 286 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.66 1t1hA4 LYS 287 H 0.21 0.18 0.07 -0.55 8.42 8.33 1t1hA4 LYS 287 HA 0.13 0.20 0.66 -0.75 4.32 4.56 1t1hA4 LYS 287 HB2 0.03 -0.18 0.15 -0.04 1.87 1.84 1t1hA4 LYS 287 HB3 0.02 0.16 -0.11 -0.04 1.79 1.82 1t1hA4 LYS 287 HG2 0.02 0.08 -0.06 -0.04 1.46 1.47 1t1hA4 LYS 287 HG3 0.04 -0.05 0.04 -0.04 1.46 1.45 1t1hA4 LYS 287 HD2 -0.07 -0.19 0.05 -0.04 1.69 1.44 1t1hA4 LYS 287 HD3 -0.07 0.08 -0.04 -0.04 1.68 1.61 1t1hA4 LYS 287 HE2 -0.05 0.10 -0.01 -0.04 2.99 2.99 1t1hA4 LYS 287 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1t1hA4 THR 288 H 0.42 0.30 0.03 -0.55 8.28 8.47 1t1hA4 THR 288 HA 0.16 -0.04 0.96 -0.75 4.39 4.71 1t1hA4 THR 288 HB 0.09 0.11 0.02 -0.04 4.32 4.50 1t1hA4 THR 288 HG23 0.09 -0.01 -0.06 -0.04 1.22 1.20 1t1hA4 CYS 289 H 0.17 -0.04 0.14 -0.55 8.50 8.23 1t1hA4 CYS 289 HA 0.55 0.24 0.66 -0.75 4.58 5.28 1t1hA4 CYS 289 HB2 0.31 0.06 0.08 -0.04 2.97 3.38 1t1hA4 CYS 289 HB3 0.24 0.13 0.05 -0.04 2.97 3.35 1t1hA4 PRO 290 HA -0.27 0.16 0.33 -0.51 4.44 4.15 1t1hA4 PRO 290 HB2 -0.26 0.15 -0.00 -0.04 2.28 2.12 1t1hA4 PRO 290 HB3 -0.64 0.06 0.05 -0.04 2.02 1.45 1t1hA4 PRO 290 HG2 -0.21 0.06 -0.07 -0.04 2.03 1.77 1t1hA4 PRO 290 HG3 -0.21 0.01 -0.02 -0.04 2.03 1.76 1t1hA4 PRO 290 HD2 0.33 0.06 0.16 -0.04 3.68 4.19 1t1hA4 PRO 290 HD3 0.59 0.18 0.19 -0.04 3.65 4.57 1t1hA4 LYS 291 H 0.06 -0.04 -0.41 -0.55 8.42 7.48 1t1hA4 LYS 291 HA -0.00 0.14 0.38 -0.75 4.32 4.08 1t1hA4 LYS 291 HB2 0.07 -0.12 0.01 -0.04 1.87 1.79 1t1hA4 LYS 291 HB3 0.05 0.10 -0.01 -0.04 1.79 1.89 1t1hA4 LYS 291 HG2 0.13 0.05 -0.00 -0.04 1.46 1.60 1t1hA4 LYS 291 HG3 0.20 -0.15 0.01 -0.04 1.46 1.49 1t1hA4 LYS 291 HD2 0.11 0.07 -0.02 -0.04 1.69 1.80 1t1hA4 LYS 291 HD3 0.21 0.00 -0.04 -0.04 1.68 1.81 1t1hA4 LYS 291 HE2 0.08 0.11 -0.05 -0.04 2.99 3.09 1t1hA4 LYS 291 HE3 0.12 -0.16 -0.04 -0.04 2.99 2.87 1t1hA4 SER 292 H 0.02 -0.16 -0.13 -0.55 8.46 7.64 1t1hA4 SER 292 HA -0.01 0.21 0.51 -0.75 4.49 4.44 1t1hA4 SER 292 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 1t1hA4 SER 292 HB3 0.01 0.15 -0.18 -0.04 3.93 3.87 1t1hA4 GLN 293 H 0.01 0.16 0.02 -0.55 8.47 8.11 1t1hA4 GLN 293 HA 0.04 -0.06 0.42 -0.75 4.36 4.02 1t1hA4 GLN 293 HB2 0.00 0.29 0.18 -0.04 2.15 2.59 1t1hA4 GLN 293 HB3 0.03 -0.05 0.19 -0.04 2.02 2.15 1t1hA4 GLN 293 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.35 1t1hA4 GLN 293 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.27 1t1hA4 GLN 293 HE21 -0.09 0.12 -0.05 -0.04 6.97 6.91 1t1hA4 GLN 293 HE22 -0.09 0.13 -0.20 -0.04 7.69 7.49 1t1hA4 GLU 294 H 0.07 -0.05 0.10 -0.55 8.60 8.17 1t1hA4 GLU 294 HA 0.04 0.28 0.55 -0.75 4.29 4.40 1t1hA4 GLU 294 HB2 0.06 -0.16 0.03 -0.04 2.09 1.98 1t1hA4 GLU 294 HB3 0.06 0.06 -0.05 -0.04 1.99 2.02 1t1hA4 GLU 294 HG2 0.04 0.06 0.08 -0.04 2.34 2.47 1t1hA4 GLU 294 HG3 0.03 0.06 -0.02 -0.04 2.34 2.37 1t1hA4 THR 295 H 0.08 -0.18 -0.23 -0.55 8.28 7.40 1t1hA4 THR 295 HA 0.08 0.06 0.53 -0.75 4.39 4.31 1t1hA4 THR 295 HB 0.04 0.24 0.21 -0.04 4.32 4.77 1t1hA4 THR 295 HG23 0.04 -0.03 -0.04 -0.04 1.22 1.15 1t1hA4 LEU 296 H 0.09 0.73 0.23 -0.55 8.37 8.87 1t1hA4 LEU 296 HA 0.06 0.10 0.12 -0.75 4.35 3.87 1t1hA4 LEU 296 HB2 0.06 -0.04 -0.22 -0.04 1.64 1.39 1t1hA4 LEU 296 HB3 0.04 0.07 -0.13 -0.04 1.64 1.58 1t1hA4 LEU 296 HG 0.15 -0.05 -0.72 -0.04 1.64 0.98 1t1hA4 LEU 296 HD13 0.09 0.02 -0.25 -0.04 0.93 0.75 1t1hA4 LEU 296 HD23 0.15 0.03 -0.24 -0.04 0.89 0.79 1t1hA4 LEU 297 H 0.05 0.04 -0.19 -0.55 8.37 7.72 1t1hA4 LEU 297 HA 0.05 -0.07 0.31 -0.75 4.35 3.89 1t1hA4 LEU 297 HB2 0.07 0.22 -0.02 -0.04 1.64 1.87 1t1hA4 LEU 297 HB3 0.14 -0.02 0.07 -0.04 1.64 1.79 1t1hA4 LEU 297 HG 0.05 0.06 -0.26 -0.04 1.64 1.45 1t1hA4 LEU 297 HD13 0.05 0.00 -0.02 -0.04 0.93 0.91 1t1hA4 LEU 297 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 1t1hA4 HIS 298 H -0.09 0.04 0.02 -0.55 8.41 7.83 1t1hA4 HIS 298 HA 0.00 -0.03 0.34 -0.75 4.63 4.19 1t1hA4 HIS 298 HB2 0.00 0.27 0.12 -0.04 3.26 3.61 1t1hA4 HIS 298 HB3 -0.00 0.00 -0.00 -0.04 3.20 3.15 1t1hA4 HIS 298 HD2 0.01 -0.03 -0.24 -0.04 6.97 6.66 1t1hA4 HIS 298 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 1t1hA4 ALA 299 H 0.00 0.13 0.01 -0.55 8.40 7.99 1t1hA4 ALA 299 HA 0.00 0.07 0.34 -0.75 4.34 4.00 1t1hA4 ALA 299 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1t1hA4 GLY 300 H 0.01 0.39 0.27 -0.55 8.43 8.56 1t1hA4 GLY 300 HA2 -0.00 0.13 0.93 -0.51 4.01 4.56 1t1hA4 GLY 300 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1t1hA4 LEU 301 H -0.03 0.15 0.08 -0.55 8.37 8.03 1t1hA4 LEU 301 HA -0.05 0.22 0.55 -0.75 4.35 4.32 1t1hA4 LEU 301 HB2 -0.04 0.01 0.08 -0.04 1.64 1.64 1t1hA4 LEU 301 HB3 -0.06 -0.04 -0.05 -0.04 1.64 1.45 1t1hA4 LEU 301 HG -0.08 0.01 -0.19 -0.04 1.64 1.33 1t1hA4 LEU 301 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 1t1hA4 LEU 301 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 1t1hA4 THR 302 H -0.06 0.83 0.31 -0.55 8.28 8.81 1t1hA4 THR 302 HA -0.02 0.17 0.85 -0.75 4.39 4.63 1t1hA4 THR 302 HB -0.04 -0.00 0.04 -0.04 4.32 4.28 1t1hA4 THR 302 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.04 1t1hA4 PRO 303 HA -0.16 -0.00 0.50 -0.51 4.44 4.27 1t1hA4 PRO 303 HB2 -0.22 0.01 -0.00 -0.04 2.28 2.02 1t1hA4 PRO 303 HB3 -0.14 0.03 0.07 -0.04 2.02 1.94 1t1hA4 PRO 303 HG2 0.06 0.03 0.13 -0.04 2.03 2.22 1t1hA4 PRO 303 HG3 0.03 0.06 0.08 -0.04 2.03 2.15 1t1hA4 PRO 303 HD2 -0.01 0.15 0.24 -0.04 3.68 4.02 1t1hA4 PRO 303 HD3 -0.03 0.13 0.06 -0.04 3.65 3.77 1t1hA4 ASN 304 H -0.20 0.40 0.38 -0.55 8.53 8.56 1t1hA4 ASN 304 HA -0.05 0.17 0.96 -0.75 4.76 5.09 1t1hA4 ASN 304 HB2 -0.08 0.13 0.07 -0.04 2.88 2.96 1t1hA4 ASN 304 HB3 -0.10 0.02 0.14 -0.04 2.79 2.80 1t1hA4 ASN 304 HD21 -0.03 0.07 0.01 -0.04 7.03 7.04 1t1hA4 ASN 304 HD22 -0.01 0.02 0.12 -0.04 7.74 7.83 1t1hA4 TYR 305 H 0.11 0.30 0.17 -0.55 8.29 8.32 1t1hA4 TYR 305 HA -0.02 0.12 0.57 -0.75 4.56 4.48 1t1hA4 TYR 305 HB2 -0.02 0.06 0.09 -0.04 3.06 3.14 1t1hA4 TYR 305 HB3 -0.02 0.03 0.11 -0.04 2.98 3.06 1t1hA4 TYR 305 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.12 1t1hA4 TYR 305 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.80 1t1hA4 VAL 306 H 0.02 0.10 -0.18 -0.55 8.24 7.63 1t1hA4 VAL 306 HA -0.02 0.13 0.43 -0.75 4.13 3.91 1t1hA4 VAL 306 HB -0.03 -0.01 0.09 -0.04 2.12 2.14 1t1hA4 VAL 306 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.71 1t1hA4 VAL 306 HG23 -0.09 0.02 0.03 -0.04 0.95 0.88 1t1hA4 LEU 307 H -0.04 0.13 -0.42 -0.55 8.37 7.49 1t1hA4 LEU 307 HA -0.09 0.21 0.53 -0.75 4.35 4.24 1t1hA4 LEU 307 HB2 -0.05 -0.00 -0.04 -0.04 1.64 1.51 1t1hA4 LEU 307 HB3 -0.04 0.08 -0.01 -0.04 1.64 1.63 1t1hA4 LEU 307 HG 0.00 -0.02 -0.16 -0.04 1.64 1.42 1t1hA4 LEU 307 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.67 1t1hA4 LEU 307 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.73 1t1hA4 LYS 308 H -0.02 0.08 -0.13 -0.55 8.42 7.81 1t1hA4 LYS 308 HA 0.03 0.16 0.28 -0.75 4.32 4.02 1t1hA4 LYS 308 HB2 -0.08 0.02 0.19 -0.04 1.87 1.96 1t1hA4 LYS 308 HB3 0.13 0.05 0.15 -0.04 1.79 2.07 1t1hA4 LYS 308 HG2 0.03 0.27 0.26 -0.04 1.46 1.98 1t1hA4 LYS 308 HG3 0.02 -0.06 0.06 -0.04 1.46 1.44 1t1hA4 LYS 308 HD2 0.19 -0.02 -0.09 -0.04 1.69 1.73 1t1hA4 LYS 308 HD3 0.09 0.02 -0.26 -0.04 1.68 1.49 1t1hA4 LYS 308 HE2 0.08 0.05 -0.02 -0.04 2.99 3.06 1t1hA4 LYS 308 HE3 0.13 -0.05 -0.02 -0.04 2.99 3.00 1t1hA4 SER 309 H 0.04 0.29 -0.25 -0.55 8.46 7.99 1t1hA4 SER 309 HA 0.06 0.09 0.44 -0.75 4.49 4.32 1t1hA4 SER 309 HB2 -0.01 0.07 -0.01 -0.04 3.95 3.96 1t1hA4 SER 309 HB3 0.01 0.00 0.07 -0.04 3.93 3.98 1t1hA4 LEU 310 H -0.01 0.20 -0.57 -0.55 8.37 7.44 1t1hA4 LEU 310 HA 0.08 0.14 0.65 -0.75 4.35 4.47 1t1hA4 LEU 310 HB2 -0.19 0.08 0.24 -0.04 1.64 1.73 1t1hA4 LEU 310 HB3 -0.29 0.00 0.09 -0.04 1.64 1.41 1t1hA4 LEU 310 HG -0.17 0.01 0.01 -0.04 1.64 1.45 1t1hA4 LEU 310 HD13 -0.75 -0.03 0.07 -0.04 0.93 0.17 1t1hA4 LEU 310 HD23 -0.16 -0.00 -0.05 -0.04 0.89 0.65 1t1hA4 ILE 311 H 0.06 0.77 0.22 -0.55 8.25 8.75 1t1hA4 ILE 311 HA 0.53 -0.01 0.45 -0.75 4.18 4.40 1t1hA4 ILE 311 HB 0.18 0.20 0.03 -0.04 1.89 2.26 1t1hA4 ILE 311 HG12 0.07 0.12 0.10 -0.04 1.49 1.74 1t1hA4 ILE 311 HG13 0.11 0.15 -0.11 -0.04 1.21 1.32 1t1hA4 ILE 311 HG23 0.12 -0.03 -0.01 -0.04 0.93 0.96 1t1hA4 ILE 311 HD13 0.04 -0.06 -0.59 -0.04 0.88 0.24 1t1hA4 ALA 312 H 0.15 0.23 -0.56 -0.55 8.40 7.67 1t1hA4 ALA 312 HA 0.13 0.05 0.32 -0.75 4.34 4.09 1t1hA4 ALA 312 HB3 0.09 0.09 0.09 -0.04 1.41 1.65 1t1hA4 LEU 313 H 0.24 0.40 -0.44 -0.55 8.37 8.03 1t1hA4 LEU 313 HA 0.10 0.16 0.78 -0.75 4.35 4.63 1t1hA4 LEU 313 HB2 0.10 -0.04 0.10 -0.04 1.64 1.76 1t1hA4 LEU 313 HB3 0.12 0.03 0.08 -0.04 1.64 1.83 1t1hA4 LEU 313 HG 0.36 0.55 0.27 -0.04 1.64 2.78 1t1hA4 LEU 313 HD13 0.30 -0.03 -0.15 -0.04 0.93 1.01 1t1hA4 LEU 313 HD23 0.18 0.00 0.11 -0.04 0.89 1.14 1t1hA4 TRP 314 H 0.43 0.29 -0.07 -0.55 7.97 8.07 1t1hA4 TRP 314 HA -0.05 0.08 0.42 -0.75 4.62 4.32 1t1hA4 TRP 314 HB2 -0.09 0.05 0.15 -0.04 3.23 3.30 1t1hA4 TRP 314 HB3 -0.01 0.06 0.12 -0.04 3.23 3.36 1t1hA4 TRP 314 HD1 -1.05 0.01 0.01 -0.04 7.22 6.15 1t1hA4 TRP 314 HE1 -0.31 -0.02 -0.01 -0.04 10.20 9.81 1t1hA4 TRP 314 HE3 -0.04 0.09 -0.43 -0.04 7.59 7.17 1t1hA4 TRP 314 HZ2 -0.09 -0.02 -0.06 -0.04 7.44 7.23 1t1hA4 TRP 314 HZ3 -0.03 0.04 -0.14 -0.04 7.13 6.97 1t1hA4 TRP 314 HH2 -0.05 0.01 -0.09 -0.04 7.19 7.03 1t1hA4 CYS 315 H 0.34 0.47 0.02 -0.55 8.50 8.79 1t1hA4 CYS 315 HA 0.31 0.15 0.50 -0.75 4.58 4.79 1t1hA4 CYS 315 HB2 0.22 0.08 0.14 -0.04 2.97 3.37 1t1hA4 CYS 315 HB3 0.16 0.05 0.03 -0.04 2.97 3.16 1t1hA4 GLU 316 H 0.08 0.05 -0.93 -0.55 8.60 7.26 1t1hA4 GLU 316 HA 0.01 0.07 0.59 -0.75 4.29 4.21 1t1hA4 GLU 316 HB2 0.04 0.08 0.09 -0.04 2.09 2.25 1t1hA4 GLU 316 HB3 0.01 0.20 0.11 -0.04 1.99 2.27 1t1hA4 GLU 316 HG2 0.00 -0.04 0.00 -0.04 2.34 2.27 1t1hA4 GLU 316 HG3 -0.02 0.00 -0.14 -0.04 2.34 2.15 1t1hA4 SER 317 H -0.14 0.29 -0.07 -0.55 8.46 7.99 1t1hA4 SER 317 HA -0.17 0.01 0.44 -0.75 4.49 4.02 1t1hA4 SER 317 HB2 -0.69 0.09 0.21 -0.04 3.95 3.51 1t1hA4 SER 317 HB3 -0.39 -0.07 0.07 -0.04 3.93 3.50 1t1hA4 ASN 318 H -0.30 0.49 -0.16 -0.55 8.53 8.02 1t1hA4 ASN 318 HA -0.16 0.12 0.80 -0.75 4.76 4.77 1t1hA4 ASN 318 HB2 -0.55 0.01 -0.20 -0.04 2.88 2.10 1t1hA4 ASN 318 HB3 -0.72 -0.01 -0.03 -0.04 2.79 1.99 1t1hA4 ASN 318 HD21 0.14 0.01 -0.14 -0.04 7.03 7.00 1t1hA4 ASN 318 HD22 0.38 -0.05 -0.15 -0.04 7.74 7.88 1t1hA4 GLY 319 H -0.02 0.14 0.04 -0.55 8.43 8.04 1t1hA4 GLY 319 HA2 0.05 0.14 0.57 -0.51 4.01 4.26 1t1hA4 GLY 319 HA3 0.03 0.01 0.39 -0.51 4.01 3.92 1t1hA4 ILE 320 H 0.15 0.41 0.37 -0.55 8.25 8.63 1t1hA4 ILE 320 HA 0.17 0.09 0.42 -0.75 4.18 4.10 1t1hA4 ILE 320 HB 0.57 0.04 -0.03 -0.04 1.89 2.42 1t1hA4 ILE 320 HG12 -0.00 -0.16 -0.17 -0.04 1.49 1.12 1t1hA4 ILE 320 HG13 0.07 0.17 0.00 -0.04 1.21 1.41 1t1hA4 ILE 320 HG23 0.20 0.04 -0.04 -0.04 0.93 1.09 1t1hA4 ILE 320 HD13 0.18 -0.02 -0.03 -0.04 0.88 0.97 1t1hA4 GLU 321 H 0.09 0.07 -0.15 -0.55 8.60 8.07 1t1hA4 GLU 321 HA 0.05 0.23 0.67 -0.75 4.29 4.50 1t1hA4 GLU 321 HB2 0.07 0.16 0.02 -0.04 2.09 2.30 1t1hA4 GLU 321 HB3 0.06 -0.02 0.07 -0.04 1.99 2.06 1t1hA4 GLU 321 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 1t1hA4 GLU 321 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34