============================================================================= 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 2.773 -7.478 7.951 -99.200 -91.000 TYR 8 0.840 5.070 -8.980 -1.014 -99.200 -91.000 PHE 9 1.000 1.566 -10.900 -0.050 -99.200 -91.000 TYR 30 0.840 2.089 2.450 2.034 -99.200 -91.000 TRP 38 1.040 -0.561 11.069 4.534 -99.200 -91.000 TRP6 38 1.020 -0.175 8.750 4.499 -99.200 -91.000 HIS 43 0.900 -0.102 16.150 6.356 -99.200 -91.000 HIS 55 0.900 8.163 17.904 -7.837 -99.200 -91.000 TYR 62 0.840 -1.365 -0.780 -14.378 -99.200 -91.000 TRP 71 1.040 -1.721 -12.010 2.778 -99.200 -91.000 TRP6 71 1.020 -3.113 -11.613 4.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1hA3 GLY 244 HA2 0.00 -0.04 0.10 -0.51 4.01 3.56 1t1hA3 GLY 244 HA3 0.01 -0.00 0.18 -0.51 4.01 3.69 1t1hA3 SER 245 H 0.03 0.15 0.07 -0.55 8.46 8.16 1t1hA3 SER 245 HA 0.05 0.10 0.46 -0.75 4.49 4.35 1t1hA3 SER 245 HB2 0.05 0.01 0.12 -0.04 3.95 4.09 1t1hA3 SER 245 HB3 0.05 -0.01 0.06 -0.04 3.93 3.98 1t1hA3 PRO 246 HA 0.21 0.14 0.39 -0.51 4.44 4.68 1t1hA3 PRO 246 HB2 0.17 0.00 0.14 -0.04 2.28 2.55 1t1hA3 PRO 246 HB3 0.19 0.03 0.07 -0.04 2.02 2.28 1t1hA3 PRO 246 HG2 0.07 0.04 0.02 -0.04 2.03 2.11 1t1hA3 PRO 246 HG3 0.08 0.04 0.03 -0.04 2.03 2.15 1t1hA3 PRO 246 HD2 0.04 0.11 -0.08 -0.04 3.68 3.71 1t1hA3 PRO 246 HD3 0.05 0.01 0.19 -0.04 3.65 3.85 1t1hA3 GLU 247 H 0.07 0.37 -1.04 -0.55 8.60 7.45 1t1hA3 GLU 247 HA -0.21 0.03 0.57 -0.75 4.29 3.92 1t1hA3 GLU 247 HB2 -0.03 -0.06 -0.07 -0.04 2.09 1.89 1t1hA3 GLU 247 HB3 0.02 0.13 0.09 -0.04 1.99 2.19 1t1hA3 GLU 247 HG2 -0.03 -0.03 -0.24 -0.04 2.34 2.00 1t1hA3 GLU 247 HG3 -0.11 -0.02 -0.07 -0.04 2.34 2.09 1t1hA3 PHE 248 H -0.74 0.21 0.19 -0.55 8.34 7.46 1t1hA3 PHE 248 HA 0.10 0.23 0.88 -0.75 4.62 5.07 1t1hA3 PHE 248 HB2 -0.06 -0.06 0.08 -0.04 3.15 3.07 1t1hA3 PHE 248 HB3 0.01 0.04 -0.04 -0.04 3.06 3.02 1t1hA3 PHE 248 HD2 -0.03 0.07 -0.10 -0.04 7.28 7.18 1t1hA3 PHE 248 HE2 -0.03 -0.00 -0.00 -0.04 7.38 7.30 1t1hA3 PHE 248 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 1t1hA3 PRO 249 HA 0.12 0.13 0.65 -0.51 4.44 4.83 1t1hA3 PRO 249 HB2 0.44 0.00 -0.12 -0.04 2.28 2.57 1t1hA3 PRO 249 HB3 0.15 0.05 0.08 -0.04 2.02 2.26 1t1hA3 PRO 249 HG2 0.41 0.04 0.04 -0.04 2.03 2.47 1t1hA3 PRO 249 HG3 0.17 0.10 0.01 -0.04 2.03 2.27 1t1hA3 PRO 249 HD2 0.15 0.00 0.22 -0.04 3.68 4.01 1t1hA3 PRO 249 HD3 0.23 0.34 0.26 -0.04 3.65 4.43 1t1hA3 GLU 250 H 0.15 0.16 0.09 -0.55 8.60 8.45 1t1hA3 GLU 250 HA 0.15 0.10 0.43 -0.75 4.29 4.21 1t1hA3 GLU 250 HB2 0.13 0.02 0.13 -0.04 2.09 2.33 1t1hA3 GLU 250 HB3 0.10 0.01 0.23 -0.04 1.99 2.28 1t1hA3 GLU 250 HG2 0.10 0.03 -0.12 -0.04 2.34 2.31 1t1hA3 GLU 250 HG3 0.20 0.02 0.02 -0.04 2.34 2.54 1t1hA3 TYR 251 H -0.05 0.21 0.28 -0.55 8.29 8.17 1t1hA3 TYR 251 HA -0.07 0.04 0.19 -0.75 4.56 3.96 1t1hA3 TYR 251 HB2 -0.16 -0.06 0.06 -0.04 3.06 2.85 1t1hA3 TYR 251 HB3 -0.12 0.23 0.16 -0.04 2.98 3.20 1t1hA3 TYR 251 HD2 -0.30 -0.08 -0.47 -0.04 7.15 6.27 1t1hA3 TYR 251 HE2 -0.49 0.01 -0.06 -0.04 6.85 6.26 1t1hA3 PHE 252 H -0.73 0.23 0.14 -0.55 8.34 7.42 1t1hA3 PHE 252 HA -0.30 0.15 0.70 -0.75 4.62 4.41 1t1hA3 PHE 252 HB2 -0.65 -0.03 0.23 -0.04 3.15 2.65 1t1hA3 PHE 252 HB3 -0.94 0.04 0.02 -0.04 3.06 2.14 1t1hA3 PHE 252 HD2 -0.20 0.00 -0.08 -0.04 7.28 6.96 1t1hA3 PHE 252 HE2 0.19 0.09 -0.04 -0.04 7.38 7.58 1t1hA3 PHE 252 HZ 0.27 0.01 -0.02 -0.04 7.32 7.54 1t1hA3 ARG 253 H -0.38 0.14 0.10 -0.55 8.46 7.78 1t1hA3 ARG 253 HA -0.55 0.03 0.28 -0.75 4.34 3.34 1t1hA3 ARG 253 HB2 -1.48 0.07 0.07 -0.04 1.90 0.52 1t1hA3 ARG 253 HB3 -1.02 0.03 0.04 -0.04 1.80 0.81 1t1hA3 ARG 253 HG2 -1.20 0.07 -0.11 -0.04 1.67 0.39 1t1hA3 ARG 253 HG3 -0.46 -0.06 -0.39 -0.04 1.67 0.72 1t1hA3 ARG 253 HD2 -0.42 0.02 -0.03 -0.04 3.22 2.75 1t1hA3 ARG 253 HD3 -0.58 -0.07 -0.02 -0.04 3.22 2.51 1t1hA3 CYS 254 H -0.21 0.08 0.22 -0.55 8.50 8.04 1t1hA3 CYS 254 HA 0.05 0.32 0.84 -0.75 4.58 5.02 1t1hA3 CYS 254 HB2 -0.01 -0.06 0.24 -0.04 2.97 3.10 1t1hA3 CYS 254 HB3 -0.07 -0.31 0.29 -0.04 2.97 2.84 1t1hA3 PRO 255 HA -0.04 0.13 0.21 -0.51 4.44 4.23 1t1hA3 PRO 255 HB2 -0.03 0.09 0.12 -0.04 2.28 2.42 1t1hA3 PRO 255 HB3 0.07 0.08 0.06 -0.04 2.02 2.19 1t1hA3 PRO 255 HG2 -0.34 -0.01 -0.06 -0.04 2.03 1.58 1t1hA3 PRO 255 HG3 0.13 0.07 0.04 -0.04 2.03 2.23 1t1hA3 PRO 255 HD2 -0.17 -0.03 0.20 -0.04 3.68 3.63 1t1hA3 PRO 255 HD3 0.12 0.49 0.30 -0.04 3.65 4.52 1t1hA3 ILE 256 H -0.13 -0.10 -0.88 -0.55 8.25 6.59 1t1hA3 ILE 256 HA -0.11 0.31 0.81 -0.75 4.18 4.44 1t1hA3 ILE 256 HB -0.04 -0.20 0.08 -0.04 1.89 1.69 1t1hA3 ILE 256 HG12 -0.14 0.14 -0.13 -0.04 1.49 1.33 1t1hA3 ILE 256 HG13 -0.39 -0.11 -0.13 -0.04 1.21 0.53 1t1hA3 ILE 256 HG23 0.06 0.04 -0.10 -0.04 0.93 0.89 1t1hA3 ILE 256 HD13 0.17 -0.00 -0.11 -0.04 0.88 0.89 1t1hA3 SER 257 H -0.05 -0.12 0.11 -0.55 8.46 7.85 1t1hA3 SER 257 HA -0.03 0.33 0.77 -0.75 4.49 4.80 1t1hA3 SER 257 HB2 -0.01 -0.13 0.02 -0.04 3.95 3.79 1t1hA3 SER 257 HB3 -0.01 0.09 0.15 -0.04 3.93 4.11 1t1hA3 LEU 258 H -0.07 0.21 0.10 -0.55 8.37 8.06 1t1hA3 LEU 258 HA -0.14 0.07 0.35 -0.75 4.35 3.88 1t1hA3 LEU 258 HB2 -0.05 0.01 -0.35 -0.04 1.64 1.21 1t1hA3 LEU 258 HB3 -0.05 0.10 0.22 -0.04 1.64 1.87 1t1hA3 LEU 258 HG -0.14 -0.01 0.01 -0.04 1.64 1.46 1t1hA3 LEU 258 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.87 1t1hA3 LEU 258 HD23 -0.13 -0.01 0.04 -0.04 0.89 0.75 1t1hA3 GLU 259 H -0.06 -0.10 -0.21 -0.55 8.60 7.69 1t1hA3 GLU 259 HA -0.03 0.04 0.41 -0.75 4.29 3.96 1t1hA3 GLU 259 HB2 -0.01 0.07 -0.01 -0.04 2.09 2.10 1t1hA3 GLU 259 HB3 -0.01 0.11 -0.03 -0.04 1.99 2.01 1t1hA3 GLU 259 HG2 -0.02 -0.07 -0.13 -0.04 2.34 2.08 1t1hA3 GLU 259 HG3 -0.00 -0.02 -0.07 -0.04 2.34 2.20 1t1hA3 LEU 260 H -0.10 -0.14 -0.22 -0.55 8.37 7.37 1t1hA3 LEU 260 HA -0.12 -0.20 0.43 -0.75 4.35 3.70 1t1hA3 LEU 260 HB2 -0.24 -0.03 -0.21 -0.04 1.64 1.13 1t1hA3 LEU 260 HB3 -0.08 0.23 -0.00 -0.04 1.64 1.75 1t1hA3 LEU 260 HG -0.31 0.15 -0.15 -0.04 1.64 1.30 1t1hA3 LEU 260 HD13 -0.96 -0.01 -0.14 -0.04 0.93 -0.23 1t1hA3 LEU 260 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 1t1hA3 MET 261 H -0.01 -0.11 0.02 -0.55 8.47 7.82 1t1hA3 MET 261 HA 0.01 -0.11 0.21 -0.75 4.52 3.87 1t1hA3 MET 261 HB2 0.02 0.01 -0.35 -0.04 2.15 1.79 1t1hA3 MET 261 HB3 0.04 -0.22 -0.08 -0.04 2.03 1.73 1t1hA3 MET 261 HG2 0.02 -0.02 -0.01 -0.04 2.63 2.57 1t1hA3 MET 261 HG3 0.03 0.12 -0.23 -0.04 2.56 2.44 1t1hA3 MET 261 HE3 0.04 0.11 -0.15 -0.04 2.10 2.07 1t1hA3 LYS 262 H 0.01 -0.07 0.12 -0.55 8.42 7.92 1t1hA3 LYS 262 HA 0.03 0.29 0.84 -0.75 4.32 4.73 1t1hA3 LYS 262 HB2 0.01 -0.14 0.15 -0.04 1.87 1.85 1t1hA3 LYS 262 HB3 0.02 0.07 0.07 -0.04 1.79 1.91 1t1hA3 LYS 262 HG2 0.01 -0.12 0.07 -0.04 1.46 1.38 1t1hA3 LYS 262 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 1t1hA3 LYS 262 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 1t1hA3 LYS 262 HD3 0.03 -0.01 0.05 -0.04 1.68 1.70 1t1hA3 LYS 262 HE2 0.04 0.12 0.12 -0.04 2.99 3.22 1t1hA3 LYS 262 HE3 0.03 0.05 -0.26 -0.04 2.99 2.77 1t1hA3 ASP 263 H -0.00 -0.01 0.09 -0.55 8.40 7.94 1t1hA3 ASP 263 HA -0.01 0.25 0.81 -0.75 4.63 4.93 1t1hA3 ASP 263 HB2 -0.02 -0.09 0.19 -0.04 2.71 2.74 1t1hA3 ASP 263 HB3 -0.05 0.06 0.06 -0.04 2.70 2.73 1t1hA3 PRO 264 HA -0.02 0.02 0.31 -0.51 4.44 4.24 1t1hA3 PRO 264 HB2 -0.04 0.04 -0.22 -0.04 2.28 2.02 1t1hA3 PRO 264 HB3 -0.00 0.01 -0.24 -0.04 2.02 1.74 1t1hA3 PRO 264 HG2 -0.04 -0.02 -0.02 -0.04 2.03 1.91 1t1hA3 PRO 264 HG3 0.00 0.05 -0.24 -0.04 2.03 1.81 1t1hA3 PRO 264 HD2 -0.06 0.23 0.21 -0.04 3.68 4.02 1t1hA3 PRO 264 HD3 -0.00 0.27 -0.04 -0.04 3.65 3.84 1t1hA3 VAL 265 H -0.04 0.53 0.33 -0.55 8.24 8.51 1t1hA3 VAL 265 HA -0.09 0.14 1.15 -0.75 4.13 4.58 1t1hA3 VAL 265 HB -0.07 0.07 0.00 -0.04 2.12 2.08 1t1hA3 VAL 265 HG13 -0.06 0.00 -0.08 -0.04 0.97 0.79 1t1hA3 VAL 265 HG23 -0.06 -0.02 0.03 -0.04 0.95 0.86 1t1hA3 ILE 266 H -0.08 0.83 0.42 -0.55 8.25 8.87 1t1hA3 ILE 266 HA -0.10 0.39 1.17 -0.75 4.18 4.88 1t1hA3 ILE 266 HB -0.06 -0.15 0.01 -0.04 1.89 1.65 1t1hA3 ILE 266 HG12 -0.05 0.11 0.01 -0.04 1.49 1.51 1t1hA3 ILE 266 HG13 -0.09 0.01 -0.22 -0.04 1.21 0.88 1t1hA3 ILE 266 HG23 -0.04 0.05 -0.16 -0.04 0.93 0.74 1t1hA3 ILE 266 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 1t1hA3 VAL 267 H -0.07 0.69 0.41 -0.55 8.24 8.72 1t1hA3 VAL 267 HA -0.03 0.39 0.94 -0.75 4.13 4.68 1t1hA3 VAL 267 HB -0.03 0.01 0.01 -0.04 2.12 2.06 1t1hA3 VAL 267 HG13 -0.03 0.04 0.01 -0.04 0.97 0.95 1t1hA3 VAL 267 HG23 -0.09 0.01 -0.31 -0.04 0.95 0.52 1t1hA3 SER 268 H 0.00 0.17 0.24 -0.55 8.46 8.32 1t1hA3 SER 268 HA -0.00 0.06 0.54 -0.75 4.49 4.33 1t1hA3 SER 268 HB2 0.03 0.08 0.19 -0.04 3.95 4.21 1t1hA3 SER 268 HB3 0.02 0.04 0.25 -0.04 3.93 4.20 1t1hA3 THR 269 H 0.01 0.20 0.19 -0.55 8.28 8.13 1t1hA3 THR 269 HA 0.02 0.08 0.34 -0.75 4.39 4.08 1t1hA3 THR 269 HB 0.04 0.12 0.28 -0.04 4.32 4.71 1t1hA3 THR 269 HG23 0.04 -0.03 -0.01 -0.04 1.22 1.18 1t1hA3 GLY 270 H -0.01 0.20 -0.43 -0.55 8.43 7.63 1t1hA3 GLY 270 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 1t1hA3 GLY 270 HA3 -0.02 0.15 0.72 -0.51 4.01 4.35 1t1hA3 GLN 271 H -0.05 0.29 -0.10 -0.55 8.47 8.08 1t1hA3 GLN 271 HA -0.20 0.14 0.60 -0.75 4.36 4.15 1t1hA3 GLN 271 HB2 0.02 0.01 -0.08 -0.04 2.15 2.06 1t1hA3 GLN 271 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 1t1hA3 GLN 271 HG2 -0.33 0.00 -0.08 -0.04 2.40 1.94 1t1hA3 GLN 271 HG3 0.22 -0.05 -0.07 -0.04 2.39 2.45 1t1hA3 GLN 271 HE21 -0.07 0.03 -0.15 -0.04 6.97 6.74 1t1hA3 GLN 271 HE22 -0.42 -0.00 -0.54 -0.04 7.69 6.69 1t1hA3 THR 272 H -0.61 0.24 0.08 -0.55 8.28 7.44 1t1hA3 THR 272 HA -0.20 0.39 0.84 -0.75 4.39 4.66 1t1hA3 THR 272 HB -0.17 0.04 0.07 -0.04 4.32 4.22 1t1hA3 THR 272 HG23 -0.08 -0.03 -0.28 -0.04 1.22 0.79 1t1hA3 TYR 273 H -0.10 0.50 0.18 -0.55 8.29 8.32 1t1hA3 TYR 273 HA -0.01 0.22 0.79 -0.75 4.56 4.81 1t1hA3 TYR 273 HB2 -0.04 0.03 -0.04 -0.04 3.06 2.96 1t1hA3 TYR 273 HB3 0.01 -0.16 0.15 -0.04 2.98 2.93 1t1hA3 TYR 273 HD2 0.03 -0.00 0.01 -0.04 7.15 7.14 1t1hA3 TYR 273 HE2 0.10 0.03 -0.02 -0.04 6.85 6.92 1t1hA3 GLU 274 H 0.14 0.10 0.15 -0.55 8.60 8.46 1t1hA3 GLU 274 HA 0.02 0.14 0.57 -0.75 4.29 4.26 1t1hA3 GLU 274 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 1t1hA3 GLU 274 HB3 0.03 -0.03 0.12 -0.04 1.99 2.06 1t1hA3 GLU 274 HG2 0.00 0.17 -0.07 -0.04 2.34 2.41 1t1hA3 GLU 274 HG3 0.00 -0.23 -0.15 -0.04 2.34 1.93 1t1hA3 ARG 275 H -0.01 0.30 0.27 -0.55 8.46 8.46 1t1hA3 ARG 275 HA -0.05 0.07 0.31 -0.75 4.34 3.91 1t1hA3 ARG 275 HB2 -0.04 0.12 0.18 -0.04 1.90 2.12 1t1hA3 ARG 275 HB3 -0.03 0.02 0.18 -0.04 1.80 1.92 1t1hA3 ARG 275 HG2 -0.04 -0.01 -0.18 -0.04 1.67 1.40 1t1hA3 ARG 275 HG3 -0.05 -0.01 0.04 -0.04 1.67 1.61 1t1hA3 ARG 275 HD2 -0.04 0.04 0.00 -0.04 3.22 3.18 1t1hA3 ARG 275 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 1t1hA3 SER 276 H -0.01 0.11 -0.10 -0.55 8.46 7.91 1t1hA3 SER 276 HA -0.02 0.14 0.31 -0.75 4.49 4.18 1t1hA3 SER 276 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 1t1hA3 SER 276 HB3 0.00 0.11 0.08 -0.04 3.93 4.08 1t1hA3 SER 277 H -0.01 0.11 -0.74 -0.55 8.46 7.28 1t1hA3 SER 277 HA 0.06 0.24 0.71 -0.75 4.49 4.74 1t1hA3 SER 277 HB2 0.04 0.06 0.11 -0.04 3.95 4.12 1t1hA3 SER 277 HB3 0.07 0.01 0.01 -0.04 3.93 3.98 1t1hA3 ILE 278 H -0.07 0.50 0.07 -0.55 8.25 8.20 1t1hA3 ILE 278 HA -0.88 0.12 0.39 -0.75 4.18 3.07 1t1hA3 ILE 278 HB -0.12 -0.05 -0.02 -0.04 1.89 1.66 1t1hA3 ILE 278 HG12 -0.23 0.04 -0.14 -0.04 1.49 1.11 1t1hA3 ILE 278 HG13 -0.49 -0.00 -0.36 -0.04 1.21 0.32 1t1hA3 ILE 278 HG23 -0.11 0.10 -0.04 -0.04 0.93 0.83 1t1hA3 ILE 278 HD13 -1.16 -0.01 -0.04 -0.04 0.88 -0.37 1t1hA3 GLN 279 H -0.17 0.54 0.12 -0.55 8.47 8.41 1t1hA3 GLN 279 HA -0.24 -0.00 0.33 -0.75 4.36 3.70 1t1hA3 GLN 279 HB2 -0.08 0.20 0.09 -0.04 2.15 2.32 1t1hA3 GLN 279 HB3 -0.07 0.04 0.00 -0.04 2.02 1.95 1t1hA3 GLN 279 HG2 -0.12 -0.01 -0.02 -0.04 2.40 2.21 1t1hA3 GLN 279 HG3 -0.11 -0.05 0.04 -0.04 2.39 2.23 1t1hA3 GLN 279 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 1t1hA3 GLN 279 HE22 -0.04 0.04 -0.02 -0.04 7.69 7.62 1t1hA3 LYS 280 H -0.08 0.07 -0.75 -0.55 8.42 7.12 1t1hA3 LYS 280 HA 0.02 0.07 0.34 -0.75 4.32 4.00 1t1hA3 LYS 280 HB2 0.04 0.09 0.06 -0.04 1.87 2.01 1t1hA3 LYS 280 HB3 0.05 0.03 -0.22 -0.04 1.79 1.61 1t1hA3 LYS 280 HG2 0.19 0.01 -0.50 -0.04 1.46 1.12 1t1hA3 LYS 280 HG3 0.09 -0.03 -0.07 -0.04 1.46 1.41 1t1hA3 LYS 280 HD2 0.18 0.18 0.11 -0.04 1.69 2.11 1t1hA3 LYS 280 HD3 0.13 -0.04 -0.03 -0.04 1.68 1.69 1t1hA3 LYS 280 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 1t1hA3 LYS 280 HE3 0.05 0.29 0.16 -0.04 2.99 3.44 1t1hA3 TRP 281 H 0.01 0.30 -0.32 -0.55 7.97 7.40 1t1hA3 TRP 281 HA 0.04 0.23 0.82 -0.75 4.62 4.96 1t1hA3 TRP 281 HB2 -0.11 0.02 0.03 -0.04 3.23 3.13 1t1hA3 TRP 281 HB3 -0.05 0.04 0.03 -0.04 3.23 3.21 1t1hA3 TRP 281 HD1 -0.05 -0.07 -0.38 -0.04 7.22 6.68 1t1hA3 TRP 281 HE1 0.00 -0.05 -0.05 -0.04 10.20 10.06 1t1hA3 TRP 281 HE3 -0.05 0.15 0.05 -0.04 7.59 7.69 1t1hA3 TRP 281 HZ2 0.03 0.06 0.05 -0.04 7.44 7.54 1t1hA3 TRP 281 HZ3 -0.11 -0.09 -0.11 -0.04 7.13 6.78 1t1hA3 TRP 281 HH2 -0.04 -0.09 -0.01 -0.04 7.19 7.01 1t1hA3 LEU 282 H -0.64 0.64 0.13 -0.55 8.37 7.96 1t1hA3 LEU 282 HA -0.05 0.02 0.43 -0.75 4.35 3.99 1t1hA3 LEU 282 HB2 -0.31 -0.08 0.04 -0.04 1.64 1.25 1t1hA3 LEU 282 HB3 -0.15 0.05 -0.06 -0.04 1.64 1.44 1t1hA3 LEU 282 HG -0.94 0.07 -0.09 -0.04 1.64 0.65 1t1hA3 LEU 282 HD13 -0.21 -0.02 -0.17 -0.04 0.93 0.50 1t1hA3 LEU 282 HD23 -0.09 0.01 -0.18 -0.04 0.89 0.60 1t1hA3 ASP 283 H -0.07 0.55 -0.12 -0.55 8.40 8.21 1t1hA3 ASP 283 HA -0.01 0.07 0.36 -0.75 4.63 4.30 1t1hA3 ASP 283 HB2 -0.02 0.33 0.11 -0.04 2.71 3.08 1t1hA3 ASP 283 HB3 -0.00 0.00 0.00 -0.04 2.70 2.66 1t1hA3 ALA 284 H 0.10 0.05 -0.84 -0.55 8.40 7.17 1t1hA3 ALA 284 HA 0.07 0.04 0.51 -0.75 4.34 4.21 1t1hA3 ALA 284 HB3 0.24 0.09 0.11 -0.04 1.41 1.81 1t1hA3 GLY 285 H 0.12 0.21 -0.27 -0.55 8.43 7.95 1t1hA3 GLY 285 HA2 -0.02 0.02 0.25 -0.51 4.01 3.74 1t1hA3 GLY 285 HA3 -0.09 0.14 0.86 -0.51 4.01 4.41 1t1hA3 HIS 286 H 0.14 0.45 0.34 -0.55 8.41 8.80 1t1hA3 HIS 286 HA 0.11 0.20 0.89 -0.75 4.63 5.07 1t1hA3 HIS 286 HB2 0.50 0.10 -0.09 -0.04 3.26 3.73 1t1hA3 HIS 286 HB3 0.34 -0.22 0.09 -0.04 3.20 3.37 1t1hA3 HIS 286 HD2 0.22 0.15 -0.13 -0.04 6.97 7.16 1t1hA3 HIS 286 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 1t1hA3 LYS 287 H 0.30 0.13 0.12 -0.55 8.42 8.42 1t1hA3 LYS 287 HA 0.12 0.14 0.62 -0.75 4.32 4.45 1t1hA3 LYS 287 HB2 0.06 -0.05 0.12 -0.04 1.87 1.95 1t1hA3 LYS 287 HB3 0.05 0.19 -0.26 -0.04 1.79 1.74 1t1hA3 LYS 287 HG2 0.09 -0.00 -0.08 -0.04 1.46 1.43 1t1hA3 LYS 287 HG3 0.08 -0.10 -0.03 -0.04 1.46 1.37 1t1hA3 LYS 287 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1t1hA3 LYS 287 HD3 0.02 0.07 0.03 -0.04 1.68 1.76 1t1hA3 LYS 287 HE2 0.01 0.04 -0.14 -0.04 2.99 2.85 1t1hA3 LYS 287 HE3 0.01 0.04 -0.11 -0.04 2.99 2.89 1t1hA3 THR 288 H 0.38 0.27 0.09 -0.55 8.28 8.48 1t1hA3 THR 288 HA 0.15 -0.06 1.03 -0.75 4.39 4.76 1t1hA3 THR 288 HB 0.12 0.12 -0.01 -0.04 4.32 4.51 1t1hA3 THR 288 HG23 0.07 0.02 0.02 -0.04 1.22 1.30 1t1hA3 CYS 289 H 0.15 -0.04 0.10 -0.55 8.50 8.16 1t1hA3 CYS 289 HA 0.38 0.20 0.50 -0.75 4.58 4.91 1t1hA3 CYS 289 HB2 0.12 -0.18 0.15 -0.04 2.97 3.02 1t1hA3 CYS 289 HB3 0.17 -0.11 0.04 -0.04 2.97 3.03 1t1hA3 PRO 290 HA -0.22 0.18 0.39 -0.51 4.44 4.28 1t1hA3 PRO 290 HB2 -0.15 0.12 0.06 -0.04 2.28 2.27 1t1hA3 PRO 290 HB3 -0.40 0.05 0.07 -0.04 2.02 1.70 1t1hA3 PRO 290 HG2 0.08 0.07 -0.09 -0.04 2.03 2.05 1t1hA3 PRO 290 HG3 0.23 -0.01 -0.01 -0.04 2.03 2.20 1t1hA3 PRO 290 HD2 0.44 0.05 0.15 -0.04 3.68 4.28 1t1hA3 PRO 290 HD3 0.76 0.17 0.17 -0.04 3.65 4.71 1t1hA3 LYS 291 H 0.10 -0.16 -0.66 -0.55 8.42 7.14 1t1hA3 LYS 291 HA 0.03 0.26 0.53 -0.75 4.32 4.39 1t1hA3 LYS 291 HB2 0.09 -0.18 0.11 -0.04 1.87 1.85 1t1hA3 LYS 291 HB3 0.08 0.11 -0.00 -0.04 1.79 1.93 1t1hA3 LYS 291 HG2 0.17 0.10 -0.09 -0.04 1.46 1.60 1t1hA3 LYS 291 HG3 0.23 -0.14 -0.05 -0.04 1.46 1.46 1t1hA3 LYS 291 HD2 0.13 0.07 -0.02 -0.04 1.69 1.84 1t1hA3 LYS 291 HD3 0.28 0.00 -0.03 -0.04 1.68 1.89 1t1hA3 LYS 291 HE2 0.10 0.06 -0.09 -0.04 2.99 3.01 1t1hA3 LYS 291 HE3 0.14 -0.18 -0.01 -0.04 2.99 2.89 1t1hA3 SER 292 H 0.05 -0.13 0.08 -0.55 8.46 7.91 1t1hA3 SER 292 HA 0.01 0.32 0.85 -0.75 4.49 4.91 1t1hA3 SER 292 HB2 0.03 -0.02 -0.07 -0.04 3.95 3.85 1t1hA3 SER 292 HB3 0.02 0.09 0.07 -0.04 3.93 4.07 1t1hA3 GLN 293 H 0.03 -0.06 -0.03 -0.55 8.47 7.87 1t1hA3 GLN 293 HA 0.04 0.04 0.34 -0.75 4.36 4.03 1t1hA3 GLN 293 HB2 0.01 0.30 0.04 -0.04 2.15 2.46 1t1hA3 GLN 293 HB3 0.02 -0.02 0.21 -0.04 2.02 2.19 1t1hA3 GLN 293 HG2 -0.02 0.02 -0.05 -0.04 2.40 2.31 1t1hA3 GLN 293 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.31 1t1hA3 GLN 293 HE21 -0.04 0.15 -0.17 -0.04 6.97 6.87 1t1hA3 GLN 293 HE22 -0.05 0.17 -0.45 -0.04 7.69 7.32 1t1hA3 GLU 294 H 0.06 -0.10 -0.01 -0.55 8.60 8.01 1t1hA3 GLU 294 HA 0.04 0.19 0.32 -0.75 4.29 4.08 1t1hA3 GLU 294 HB2 0.06 -0.11 0.02 -0.04 2.09 2.02 1t1hA3 GLU 294 HB3 0.04 0.12 0.08 -0.04 1.99 2.19 1t1hA3 GLU 294 HG2 0.04 0.10 0.01 -0.04 2.34 2.45 1t1hA3 GLU 294 HG3 0.04 0.11 -0.07 -0.04 2.34 2.37 1t1hA3 THR 295 H 0.08 -0.24 -0.38 -0.55 8.28 7.19 1t1hA3 THR 295 HA 0.09 -0.03 0.51 -0.75 4.39 4.20 1t1hA3 THR 295 HB 0.05 0.21 0.33 -0.04 4.32 4.87 1t1hA3 THR 295 HG23 0.06 -0.06 0.02 -0.04 1.22 1.19 1t1hA3 LEU 296 H 0.09 0.82 0.30 -0.55 8.37 9.04 1t1hA3 LEU 296 HA 0.06 0.12 0.31 -0.75 4.35 4.09 1t1hA3 LEU 296 HB2 0.06 0.04 -0.29 -0.04 1.64 1.41 1t1hA3 LEU 296 HB3 0.05 0.00 -0.10 -0.04 1.64 1.56 1t1hA3 LEU 296 HG 0.13 0.00 -0.77 -0.04 1.64 0.96 1t1hA3 LEU 296 HD13 0.06 0.02 -0.26 -0.04 0.93 0.71 1t1hA3 LEU 296 HD23 0.11 0.03 -0.30 -0.04 0.89 0.69 1t1hA3 LEU 297 H 0.07 0.11 -0.16 -0.55 8.37 7.83 1t1hA3 LEU 297 HA 0.05 0.03 0.32 -0.75 4.35 4.00 1t1hA3 LEU 297 HB2 0.12 0.20 -0.01 -0.04 1.64 1.90 1t1hA3 LEU 297 HB3 0.25 -0.00 0.11 -0.04 1.64 1.95 1t1hA3 LEU 297 HG 0.09 0.00 -0.03 -0.04 1.64 1.66 1t1hA3 LEU 297 HD13 0.06 -0.01 0.01 -0.04 0.93 0.94 1t1hA3 LEU 297 HD23 0.06 -0.02 -0.21 -0.04 0.89 0.67 1t1hA3 HIS 298 H 0.24 0.32 0.28 -0.55 8.41 8.70 1t1hA3 HIS 298 HA 0.01 0.12 0.75 -0.75 4.63 4.76 1t1hA3 HIS 298 HB2 0.00 0.00 0.21 -0.04 3.26 3.44 1t1hA3 HIS 298 HB3 0.00 0.02 -0.02 -0.04 3.20 3.16 1t1hA3 HIS 298 HD2 0.01 -0.06 -0.03 -0.04 6.97 6.85 1t1hA3 HIS 298 HE1 0.00 0.01 -0.01 -0.04 7.75 7.70 1t1hA3 ALA 299 H 0.00 0.26 0.05 -0.55 8.40 8.17 1t1hA3 ALA 299 HA 0.02 0.00 0.45 -0.75 4.34 4.05 1t1hA3 ALA 299 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1t1hA3 GLY 300 H 0.02 0.26 0.25 -0.55 8.43 8.42 1t1hA3 GLY 300 HA2 0.00 0.17 0.93 -0.51 4.01 4.60 1t1hA3 GLY 300 HA3 0.02 0.04 0.27 -0.51 4.01 3.83 1t1hA3 LEU 301 H -0.02 0.16 0.10 -0.55 8.37 8.07 1t1hA3 LEU 301 HA -0.04 0.16 0.64 -0.75 4.35 4.35 1t1hA3 LEU 301 HB2 -0.05 -0.02 0.04 -0.04 1.64 1.58 1t1hA3 LEU 301 HB3 -0.04 0.02 0.01 -0.04 1.64 1.59 1t1hA3 LEU 301 HG -0.06 0.04 -0.04 -0.04 1.64 1.53 1t1hA3 LEU 301 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 1t1hA3 LEU 301 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.72 1t1hA3 THR 302 H -0.05 0.64 0.36 -0.55 8.28 8.68 1t1hA3 THR 302 HA -0.02 0.19 0.91 -0.75 4.39 4.71 1t1hA3 THR 302 HB -0.03 0.02 0.01 -0.04 4.32 4.28 1t1hA3 THR 302 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1t1hA3 PRO 303 HA -0.16 0.05 0.58 -0.51 4.44 4.40 1t1hA3 PRO 303 HB2 -0.29 -0.00 0.09 -0.04 2.28 2.04 1t1hA3 PRO 303 HB3 -0.26 0.06 0.07 -0.04 2.02 1.85 1t1hA3 PRO 303 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 1t1hA3 PRO 303 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 1t1hA3 PRO 303 HD2 0.00 0.11 0.23 -0.04 3.68 3.97 1t1hA3 PRO 303 HD3 -0.03 0.20 0.19 -0.04 3.65 3.97 1t1hA3 ASN 304 H -0.18 0.44 0.38 -0.55 8.53 8.63 1t1hA3 ASN 304 HA -0.07 0.10 0.77 -0.75 4.76 4.81 1t1hA3 ASN 304 HB2 -0.08 0.03 -0.05 -0.04 2.88 2.74 1t1hA3 ASN 304 HB3 -0.09 0.12 -0.01 -0.04 2.79 2.77 1t1hA3 ASN 304 HD21 -0.04 0.08 -0.04 -0.04 7.03 7.00 1t1hA3 ASN 304 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.67 1t1hA3 TYR 305 H 0.10 0.22 0.19 -0.55 8.29 8.26 1t1hA3 TYR 305 HA 0.01 0.20 0.67 -0.75 4.56 4.68 1t1hA3 TYR 305 HB2 -0.00 0.01 0.09 -0.04 3.06 3.12 1t1hA3 TYR 305 HB3 0.00 0.04 0.04 -0.04 2.98 3.03 1t1hA3 TYR 305 HD2 -0.00 0.01 0.02 -0.04 7.15 7.14 1t1hA3 TYR 305 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 1t1hA3 VAL 306 H 0.08 0.06 0.01 -0.55 8.24 7.84 1t1hA3 VAL 306 HA 0.06 0.14 0.31 -0.75 4.13 3.89 1t1hA3 VAL 306 HB 0.03 0.01 0.11 -0.04 2.12 2.22 1t1hA3 VAL 306 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 1t1hA3 VAL 306 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1t1hA3 LEU 307 H 0.02 0.07 -0.35 -0.55 8.37 7.57 1t1hA3 LEU 307 HA 0.07 0.18 0.22 -0.75 4.35 4.06 1t1hA3 LEU 307 HB2 0.01 -0.04 -0.01 -0.04 1.64 1.55 1t1hA3 LEU 307 HB3 0.01 0.03 -0.06 -0.04 1.64 1.58 1t1hA3 LEU 307 HG 0.06 0.05 0.02 -0.04 1.64 1.73 1t1hA3 LEU 307 HD13 0.12 -0.03 0.03 -0.04 0.93 1.01 1t1hA3 LEU 307 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 1t1hA3 LYS 308 H 0.03 0.17 -0.18 -0.55 8.42 7.90 1t1hA3 LYS 308 HA 0.05 0.16 0.36 -0.75 4.32 4.13 1t1hA3 LYS 308 HB2 0.02 0.14 0.26 -0.04 1.87 2.25 1t1hA3 LYS 308 HB3 -0.01 0.03 0.21 -0.04 1.79 1.98 1t1hA3 LYS 308 HG2 0.04 0.04 0.07 -0.04 1.46 1.57 1t1hA3 LYS 308 HG3 0.06 0.05 -0.37 -0.04 1.46 1.16 1t1hA3 LYS 308 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 1t1hA3 LYS 308 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 1t1hA3 LYS 308 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.94 1t1hA3 LYS 308 HE3 0.03 0.10 0.08 -0.04 2.99 3.15 1t1hA3 SER 309 H 0.08 0.16 -0.53 -0.55 8.46 7.62 1t1hA3 SER 309 HA 0.08 0.14 0.62 -0.75 4.49 4.58 1t1hA3 SER 309 HB2 0.08 0.12 0.03 -0.04 3.95 4.14 1t1hA3 SER 309 HB3 0.08 -0.01 0.07 -0.04 3.93 4.02 1t1hA3 LEU 310 H 0.14 0.23 -0.25 -0.55 8.37 7.94 1t1hA3 LEU 310 HA 0.29 0.15 0.65 -0.75 4.35 4.69 1t1hA3 LEU 310 HB2 0.21 0.07 0.15 -0.04 1.64 2.03 1t1hA3 LEU 310 HB3 0.34 -0.03 -0.02 -0.04 1.64 1.89 1t1hA3 LEU 310 HG 0.11 0.11 0.04 -0.04 1.64 1.86 1t1hA3 LEU 310 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1t1hA3 LEU 310 HD23 0.16 0.01 -0.06 -0.04 0.89 0.95 1t1hA3 ILE 311 H 0.19 0.72 0.20 -0.55 8.25 8.82 1t1hA3 ILE 311 HA 0.31 -0.00 0.51 -0.75 4.18 4.24 1t1hA3 ILE 311 HB 0.08 0.20 0.07 -0.04 1.89 2.20 1t1hA3 ILE 311 HG12 0.10 0.04 0.19 -0.04 1.49 1.78 1t1hA3 ILE 311 HG13 0.08 0.13 -0.02 -0.04 1.21 1.35 1t1hA3 ILE 311 HG23 0.09 -0.05 0.11 -0.04 0.93 1.04 1t1hA3 ILE 311 HD13 0.04 -0.02 -0.48 -0.04 0.88 0.38 1t1hA3 ALA 312 H 0.14 0.17 -0.52 -0.55 8.40 7.65 1t1hA3 ALA 312 HA 0.08 0.07 0.31 -0.75 4.34 4.05 1t1hA3 ALA 312 HB3 0.07 0.10 0.11 -0.04 1.41 1.65 1t1hA3 LEU 313 H 0.15 0.27 -0.52 -0.55 8.37 7.73 1t1hA3 LEU 313 HA 0.03 0.13 0.63 -0.75 4.35 4.38 1t1hA3 LEU 313 HB2 0.04 -0.04 0.09 -0.04 1.64 1.69 1t1hA3 LEU 313 HB3 0.09 0.03 0.09 -0.04 1.64 1.81 1t1hA3 LEU 313 HG 0.26 0.48 0.21 -0.04 1.64 2.55 1t1hA3 LEU 313 HD13 0.09 -0.03 -0.17 -0.04 0.93 0.78 1t1hA3 LEU 313 HD23 0.23 -0.00 0.08 -0.04 0.89 1.16 1t1hA3 TRP 314 H 0.17 0.29 -0.29 -0.55 7.97 7.60 1t1hA3 TRP 314 HA -0.26 0.09 0.57 -0.75 4.62 4.27 1t1hA3 TRP 314 HB2 -0.65 0.05 0.15 -0.04 3.23 2.73 1t1hA3 TRP 314 HB3 -0.24 0.09 0.14 -0.04 3.23 3.18 1t1hA3 TRP 314 HD1 -1.77 0.01 0.01 -0.04 7.22 5.42 1t1hA3 TRP 314 HE1 -0.26 0.03 -0.02 -0.04 10.20 9.91 1t1hA3 TRP 314 HE3 -0.15 0.14 -0.37 -0.04 7.59 7.17 1t1hA3 TRP 314 HZ2 -0.07 0.01 -0.04 -0.04 7.44 7.31 1t1hA3 TRP 314 HZ3 -0.10 0.04 -0.11 -0.04 7.13 6.93 1t1hA3 TRP 314 HH2 -0.08 -0.00 -0.05 -0.04 7.19 7.02 1t1hA3 CYS 315 H 0.21 0.62 0.13 -0.55 8.50 8.91 1t1hA3 CYS 315 HA 0.21 0.41 0.58 -0.75 4.58 5.03 1t1hA3 CYS 315 HB2 0.08 -0.09 0.21 -0.04 2.97 3.13 1t1hA3 CYS 315 HB3 0.13 0.07 0.19 -0.04 2.97 3.31 1t1hA3 GLU 316 H 0.02 0.00 -0.96 -0.55 8.60 7.11 1t1hA3 GLU 316 HA -0.01 0.05 0.54 -0.75 4.29 4.11 1t1hA3 GLU 316 HB2 0.01 0.26 0.18 -0.04 2.09 2.50 1t1hA3 GLU 316 HB3 -0.03 0.13 0.08 -0.04 1.99 2.13 1t1hA3 GLU 316 HG2 -0.04 -0.00 -0.20 -0.04 2.34 2.06 1t1hA3 GLU 316 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 1t1hA3 SER 317 H -0.17 0.25 -0.26 -0.55 8.46 7.73 1t1hA3 SER 317 HA -0.16 0.03 0.51 -0.75 4.49 4.12 1t1hA3 SER 317 HB2 -0.34 0.11 0.22 -0.04 3.95 3.90 1t1hA3 SER 317 HB3 -0.63 0.02 0.16 -0.04 3.93 3.44 1t1hA3 ASN 318 H -0.32 0.69 0.06 -0.55 8.53 8.41 1t1hA3 ASN 318 HA -0.13 0.12 0.87 -0.75 4.76 4.86 1t1hA3 ASN 318 HB2 -0.48 -0.04 -0.09 -0.04 2.88 2.23 1t1hA3 ASN 318 HB3 -0.31 -0.01 0.04 -0.04 2.79 2.47 1t1hA3 ASN 318 HD21 -0.08 -0.03 -0.05 -0.04 7.03 6.83 1t1hA3 ASN 318 HD22 0.05 -0.02 -0.05 -0.04 7.74 7.68 1t1hA3 GLY 319 H -0.02 0.11 0.03 -0.55 8.43 8.00 1t1hA3 GLY 319 HA2 0.03 0.19 0.50 -0.51 4.01 4.22 1t1hA3 GLY 319 HA3 0.01 -0.04 0.34 -0.51 4.01 3.81 1t1hA3 ILE 320 H 0.08 0.24 0.31 -0.55 8.25 8.33 1t1hA3 ILE 320 HA 0.07 0.08 0.86 -0.75 4.18 4.44 1t1hA3 ILE 320 HB 0.32 0.08 -0.20 -0.04 1.89 2.06 1t1hA3 ILE 320 HG12 -0.09 -0.15 -0.17 -0.04 1.49 1.04 1t1hA3 ILE 320 HG13 0.01 0.05 -0.08 -0.04 1.21 1.15 1t1hA3 ILE 320 HG23 0.13 0.02 0.05 -0.04 0.93 1.09 1t1hA3 ILE 320 HD13 0.15 -0.01 -0.06 -0.04 0.88 0.92 1t1hA3 GLU 321 H 0.02 0.13 0.09 -0.55 8.60 8.30 1t1hA3 GLU 321 HA -0.01 0.14 0.26 -0.75 4.29 3.93 1t1hA3 GLU 321 HB2 0.01 0.42 0.45 -0.04 2.09 2.94 1t1hA3 GLU 321 HB3 0.01 -0.07 -0.06 -0.04 1.99 1.83 1t1hA3 GLU 321 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1t1hA3 GLU 321 HG3 0.00 -0.04 0.09 -0.04 2.34 2.35