============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 2 1.000 -17.754 -26.059 -21.279 -99.200 -91.000 TYR 17 0.840 -11.675 -40.198 0.543 -99.200 -91.000 PHE 22 1.000 0.025 -38.585 -2.793 -99.200 -91.000 PHE 24 1.000 -7.452 -32.264 -0.396 -99.200 -91.000 TRP 27 1.040 -6.792 -28.599 3.853 -99.200 -91.000 TRP6 27 1.020 -6.188 -27.813 1.705 -99.200 -91.000 TYR 29 0.840 -4.851 -23.425 3.324 -99.200 -91.000 PHE 41 1.000 -15.276 -29.284 -4.128 -99.200 -91.000 TYR 42 0.840 -8.506 -32.020 -8.677 -99.200 -91.000 PHE 53 1.000 -14.669 -36.976 -9.646 -99.200 -91.000 HIS 54 0.900 -18.819 -35.778 -13.156 -99.200 -91.000 TRP 62 1.040 -12.426 -24.113 0.485 -99.200 -91.000 TRP6 62 1.020 -14.607 -25.014 0.463 -99.200 -91.000 TRP 69 1.040 -21.169 -33.363 -0.073 -99.200 -91.000 TRP6 69 1.020 -20.913 -33.932 -2.354 -99.200 -91.000 HIS 72 0.900 -19.125 -30.197 -5.990 -99.200 -91.000 TRP 75 1.040 -19.849 -20.545 -5.249 -99.200 -91.000 TRP6 75 1.020 -20.147 -18.370 -6.136 -99.200 -91.000 TYR 76 0.840 -18.059 -24.692 -9.581 -99.200 -91.000 TYR 81 0.840 -18.722 -36.805 -6.857 -99.200 -91.000 TYR 90 0.840 -27.334 -31.090 -0.125 -99.200 -91.000 HIS 95 0.900 -28.656 -24.555 -6.186 -99.200 -91.000 HIS 98 0.900 -25.889 -21.214 -0.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2opyA1 ASN 249 HA 0.05 -0.13 0.21 -0.75 4.76 4.14 2opyA1 ASN 249 HB2 -0.05 -0.02 0.00 -0.04 2.88 2.78 2opyA1 ASN 249 HB3 -0.17 0.11 -0.09 -0.04 2.79 2.60 2opyA1 ASN 249 HD21 -0.03 -0.03 -0.00 -0.04 7.03 6.93 2opyA1 ASN 249 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.67 2opyA1 PHE 250 H 0.09 0.02 0.08 -0.55 8.34 7.97 2opyA1 PHE 250 HA 0.07 0.14 0.57 -0.75 4.62 4.65 2opyA1 PHE 250 HB2 0.06 0.04 0.11 -0.04 3.15 3.31 2opyA1 PHE 250 HB3 0.04 -0.04 0.09 -0.04 3.06 3.11 2opyA1 PHE 250 HD2 0.04 0.14 -0.08 -0.04 7.28 7.34 2opyA1 PHE 250 HE2 0.03 -0.05 -0.03 -0.04 7.38 7.29 2opyA1 PHE 250 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 2opyA1 PRO 251 HA 0.03 0.19 0.54 -0.51 4.44 4.69 2opyA1 PRO 251 HB2 0.26 -0.05 -0.07 -0.04 2.28 2.37 2opyA1 PRO 251 HB3 0.35 0.06 0.10 -0.04 2.02 2.49 2opyA1 PRO 251 HG2 0.26 -0.04 0.11 -0.04 2.03 2.33 2opyA1 PRO 251 HG3 0.23 0.05 0.09 -0.04 2.03 2.36 2opyA1 PRO 251 HD2 0.34 0.04 0.23 -0.04 3.68 4.25 2opyA1 PRO 251 HD3 0.24 0.19 0.22 -0.04 3.65 4.25 2opyA1 ASN 252 H -0.02 0.51 0.30 -0.55 8.53 8.78 2opyA1 ASN 252 HA 0.12 0.07 0.64 -0.75 4.76 4.84 2opyA1 ASN 252 HB2 -0.10 0.06 0.14 -0.04 2.88 2.94 2opyA1 ASN 252 HB3 -0.03 -0.02 0.38 -0.04 2.79 3.08 2opyA1 ASN 252 HD21 -0.21 0.42 0.03 -0.04 7.03 7.24 2opyA1 ASN 252 HD22 -0.20 0.45 0.32 -0.04 7.74 8.28 2opyA1 SER 253 H 0.21 0.26 0.17 -0.55 8.46 8.55 2opyA1 SER 253 HA 0.15 0.22 0.61 -0.75 4.49 4.72 2opyA1 SER 253 HB2 0.13 -0.03 0.10 -0.04 3.95 4.11 2opyA1 SER 253 HB3 0.10 0.03 0.20 -0.04 3.93 4.22 2opyA1 THR 254 H 0.14 0.05 -0.52 -0.55 8.28 7.40 2opyA1 THR 254 HA 0.10 0.13 0.62 -0.75 4.39 4.49 2opyA1 THR 254 HB 0.08 0.05 0.07 -0.04 4.32 4.48 2opyA1 THR 254 HG23 0.04 0.08 -0.02 -0.04 1.22 1.29 2opyA1 ASN 255 H 0.10 0.15 0.14 -0.55 8.53 8.37 2opyA1 ASN 255 HA 0.20 0.10 0.56 -0.75 4.76 4.86 2opyA1 ASN 255 HB2 0.08 -0.02 0.12 -0.04 2.88 3.02 2opyA1 ASN 255 HB3 0.10 0.02 0.09 -0.04 2.79 2.96 2opyA1 ASN 255 HD21 0.04 0.02 -0.00 -0.04 7.03 7.05 2opyA1 ASN 255 HD22 0.06 -0.02 0.03 -0.04 7.74 7.77 2opyA1 LEU 256 H 0.07 0.01 -0.41 -0.55 8.37 7.49 2opyA1 LEU 256 HA 0.05 0.21 0.83 -0.75 4.35 4.68 2opyA1 LEU 256 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.59 2opyA1 LEU 256 HB3 -0.01 0.11 -0.03 -0.04 1.64 1.67 2opyA1 LEU 256 HG 0.05 -0.15 -0.19 -0.04 1.64 1.31 2opyA1 LEU 256 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 2opyA1 LEU 256 HD23 0.05 0.03 -0.04 -0.04 0.89 0.89 2opyA1 PRO 257 HA -1.02 0.05 0.52 -0.51 4.44 3.48 2opyA1 PRO 257 HB2 0.10 0.07 -0.28 -0.04 2.28 2.13 2opyA1 PRO 257 HB3 0.06 -0.04 -0.00 -0.04 2.02 2.00 2opyA1 PRO 257 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 2opyA1 PRO 257 HG3 0.18 0.03 0.02 -0.04 2.03 2.22 2opyA1 PRO 257 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 2opyA1 PRO 257 HD3 0.13 0.17 0.15 -0.04 3.65 4.05 2opyA1 ARG 258 H -0.30 0.49 0.38 -0.55 8.46 8.48 2opyA1 ARG 258 HA -0.09 0.04 0.51 -0.75 4.34 4.04 2opyA1 ARG 258 HB2 -0.12 -0.00 0.09 -0.04 1.90 1.82 2opyA1 ARG 258 HB3 -0.11 -0.01 -0.06 -0.04 1.80 1.57 2opyA1 ARG 258 HG2 -0.06 -0.01 -0.24 -0.04 1.67 1.32 2opyA1 ARG 258 HG3 -0.08 -0.04 0.05 -0.04 1.67 1.56 2opyA1 ARG 258 HD2 -0.11 0.01 -0.15 -0.04 3.22 2.93 2opyA1 ARG 258 HD3 -0.10 -0.01 -0.06 -0.04 3.22 3.01 2opyA1 ASN 259 H -0.04 0.64 0.04 -0.55 8.53 8.62 2opyA1 ASN 259 HA -0.02 0.22 0.98 -0.75 4.76 5.19 2opyA1 ASN 259 HB2 0.02 0.05 -0.04 -0.04 2.88 2.87 2opyA1 ASN 259 HB3 0.06 0.01 0.25 -0.04 2.79 3.07 2opyA1 ASN 259 HD21 -0.17 -0.01 -0.05 -0.04 7.03 6.77 2opyA1 ASN 259 HD22 -0.02 0.06 -0.05 -0.04 7.74 7.70 2opyA1 PRO 260 HA 0.07 0.06 0.37 -0.51 4.44 4.42 2opyA1 PRO 260 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.24 2opyA1 PRO 260 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2opyA1 PRO 260 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 2opyA1 PRO 260 HG3 0.01 0.15 -0.05 -0.04 2.03 2.09 2opyA1 PRO 260 HD2 -0.02 0.06 0.11 -0.04 3.68 3.79 2opyA1 PRO 260 HD3 -0.02 0.41 -0.67 -0.04 3.65 3.33 2opyA1 SER 261 H -0.05 0.17 -0.21 -0.55 8.46 7.83 2opyA1 SER 261 HA -0.07 0.06 0.39 -0.75 4.49 4.13 2opyA1 SER 261 HB2 -0.08 0.02 0.07 -0.04 3.95 3.92 2opyA1 SER 261 HB3 -0.06 0.00 0.07 -0.04 3.93 3.91 2opyA1 MET 262 H -0.11 0.38 -0.50 -0.55 8.47 7.70 2opyA1 MET 262 HA -0.21 0.14 0.75 -0.75 4.52 4.44 2opyA1 MET 262 HB2 -0.22 0.10 0.07 -0.04 2.15 2.06 2opyA1 MET 262 HB3 -0.22 -0.01 0.14 -0.04 2.03 1.90 2opyA1 MET 262 HG2 -0.53 -0.07 -0.18 -0.04 2.63 1.82 2opyA1 MET 262 HG3 -1.77 0.03 -0.05 -0.04 2.56 0.72 2opyA1 MET 262 HE3 -0.21 0.01 -0.07 -0.04 2.10 1.79 2opyA1 ALA 263 H -0.20 0.43 -0.35 -0.55 8.40 7.73 2opyA1 ALA 263 HA -1.52 0.07 0.44 -0.75 4.34 2.57 2opyA1 ALA 263 HB3 -0.12 -0.01 0.10 -0.04 1.41 1.34 2opyA1 ASP 264 H -0.21 0.12 -0.25 -0.55 8.40 7.52 2opyA1 ASP 264 HA -0.10 0.20 0.83 -0.75 4.63 4.80 2opyA1 ASP 264 HB2 -0.08 -0.00 0.07 -0.04 2.71 2.65 2opyA1 ASP 264 HB3 -0.03 -0.11 -0.01 -0.04 2.70 2.51 2opyA1 TYR 265 H 0.09 0.18 0.14 -0.55 8.29 8.15 2opyA1 TYR 265 HA -0.06 0.19 0.33 -0.75 4.56 4.26 2opyA1 TYR 265 HB2 -0.01 0.10 0.14 -0.04 3.06 3.25 2opyA1 TYR 265 HB3 -0.02 -0.13 0.18 -0.04 2.98 2.96 2opyA1 TYR 265 HD2 -0.01 0.04 -0.13 -0.04 7.15 7.01 2opyA1 TYR 265 HE2 -0.05 0.03 -0.02 -0.04 6.85 6.77 2opyA1 GLU 266 H 0.14 0.10 -0.07 -0.55 8.60 8.22 2opyA1 GLU 266 HA -0.12 0.03 0.31 -0.75 4.29 3.76 2opyA1 GLU 266 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.02 2opyA1 GLU 266 HB3 -0.03 0.07 -0.04 -0.04 1.99 1.95 2opyA1 GLU 266 HG2 0.14 -0.07 0.08 -0.04 2.34 2.45 2opyA1 GLU 266 HG3 0.03 0.05 0.02 -0.04 2.34 2.41 2opyA1 ALA 267 H -0.06 0.01 -0.38 -0.55 8.40 7.42 2opyA1 ALA 267 HA -0.01 0.00 0.34 -0.75 4.34 3.92 2opyA1 ALA 267 HB3 -0.09 0.05 0.11 -0.04 1.41 1.44 2opyA1 ARG 268 H -0.10 0.53 -0.15 -0.55 8.46 8.18 2opyA1 ARG 268 HA 0.02 -0.00 0.50 -0.75 4.34 4.10 2opyA1 ARG 268 HB2 -0.10 0.02 0.22 -0.04 1.90 2.01 2opyA1 ARG 268 HB3 0.15 0.07 0.02 -0.04 1.80 1.99 2opyA1 ARG 268 HG2 -0.02 -0.11 -0.00 -0.04 1.67 1.49 2opyA1 ARG 268 HG3 -0.14 0.16 -0.07 -0.04 1.67 1.58 2opyA1 ARG 268 HD2 0.16 -0.00 -0.67 -0.04 3.22 2.67 2opyA1 ARG 268 HD3 0.11 0.02 -0.10 -0.04 3.22 3.22 2opyA1 ILE 269 H -0.27 0.53 0.08 -0.55 8.25 8.04 2opyA1 ILE 269 HA -0.18 -0.03 0.31 -0.75 4.18 3.53 2opyA1 ILE 269 HB -0.74 0.01 0.02 -0.04 1.89 1.14 2opyA1 ILE 269 HG12 -0.21 -0.04 -0.02 -0.04 1.49 1.17 2opyA1 ILE 269 HG13 -0.22 -0.01 0.03 -0.04 1.21 0.97 2opyA1 ILE 269 HG23 -0.07 0.10 -0.10 -0.04 0.93 0.82 2opyA1 ILE 269 HD13 -0.52 -0.02 -0.02 -0.04 0.88 0.27 2opyA1 PHE 270 H 0.14 0.47 -0.56 -0.55 8.34 7.84 2opyA1 PHE 270 HA 0.01 -0.04 0.47 -0.75 4.62 4.30 2opyA1 PHE 270 HB2 -0.04 -0.05 0.06 -0.04 3.15 3.08 2opyA1 PHE 270 HB3 -0.04 0.23 0.11 -0.04 3.06 3.32 2opyA1 PHE 270 HD2 -0.02 0.01 0.01 -0.04 7.28 7.25 2opyA1 PHE 270 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 2opyA1 PHE 270 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 2opyA1 THR 271 H 0.03 0.59 0.07 -0.55 8.28 8.43 2opyA1 THR 271 HA -0.31 0.01 0.30 -0.75 4.39 3.64 2opyA1 THR 271 HB -0.16 0.14 0.16 -0.04 4.32 4.42 2opyA1 THR 271 HG23 -0.05 0.04 0.15 -0.04 1.22 1.32 2opyA1 PHE 272 H 0.19 0.27 -0.61 -0.55 8.34 7.64 2opyA1 PHE 272 HA -0.08 0.02 0.52 -0.75 4.62 4.33 2opyA1 PHE 272 HB2 -0.19 0.13 0.13 -0.04 3.15 3.18 2opyA1 PHE 272 HB3 -0.21 -0.05 -0.06 -0.04 3.06 2.70 2opyA1 PHE 272 HD2 -1.29 0.10 -0.06 -0.04 7.28 5.99 2opyA1 PHE 272 HE2 -0.65 0.00 -0.22 -0.04 7.38 6.48 2opyA1 PHE 272 HZ -0.32 0.11 -0.41 -0.04 7.32 6.66 2opyA1 GLY 273 H 0.07 0.17 0.04 -0.55 8.43 8.17 2opyA1 GLY 273 HA2 0.03 -0.00 0.30 -0.51 4.01 3.84 2opyA1 GLY 273 HA3 0.05 0.11 0.51 -0.51 4.01 4.17 2opyA1 THR 274 H 0.09 0.11 0.13 -0.55 8.28 8.05 2opyA1 THR 274 HA 0.12 0.01 0.47 -0.75 4.39 4.25 2opyA1 THR 274 HB 0.05 -0.00 0.16 -0.04 4.32 4.49 2opyA1 THR 274 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.02 2opyA1 TRP 275 H 0.29 0.14 0.20 -0.55 7.97 8.05 2opyA1 TRP 275 HA 0.12 0.10 0.68 -0.75 4.62 4.77 2opyA1 TRP 275 HB2 0.10 0.11 0.02 -0.04 3.23 3.42 2opyA1 TRP 275 HB3 0.02 -0.05 0.14 -0.04 3.23 3.30 2opyA1 TRP 275 HD1 0.00 0.03 -0.10 -0.04 7.22 7.11 2opyA1 TRP 275 HE1 -0.03 0.18 -0.13 -0.04 10.20 10.18 2opyA1 TRP 275 HE3 0.23 0.20 -0.10 -0.04 7.59 7.89 2opyA1 TRP 275 HZ2 -0.16 -0.01 -0.09 -0.04 7.44 7.15 2opyA1 TRP 275 HZ3 -0.01 0.05 0.00 -0.04 7.13 7.13 2opyA1 TRP 275 HH2 -0.17 -0.01 -0.12 -0.04 7.19 6.85 2opyA1 ILE 276 H -0.57 0.13 0.13 -0.55 8.25 7.39 2opyA1 ILE 276 HA -0.20 0.23 0.83 -0.75 4.18 4.28 2opyA1 ILE 276 HB -0.33 0.00 0.06 -0.04 1.89 1.57 2opyA1 ILE 276 HG12 -1.17 -0.01 0.02 -0.04 1.49 0.29 2opyA1 ILE 276 HG13 -1.34 0.01 -0.44 -0.04 1.21 -0.60 2opyA1 ILE 276 HG23 -0.20 0.03 -0.11 -0.04 0.93 0.60 2opyA1 ILE 276 HD13 -0.49 -0.00 -0.05 -0.04 0.88 0.29 2opyA1 TYR 277 H -1.11 -0.03 -0.04 -0.55 8.29 6.56 2opyA1 TYR 277 HA -0.23 0.10 0.42 -0.75 4.56 4.09 2opyA1 TYR 277 HB2 -0.74 0.07 -0.00 -0.04 3.06 2.34 2opyA1 TYR 277 HB3 -0.16 -0.04 0.09 -0.04 2.98 2.83 2opyA1 TYR 277 HD2 -1.41 0.03 0.02 -0.04 7.15 5.75 2opyA1 TYR 277 HE2 -0.40 0.07 -0.04 -0.04 6.85 6.45 2opyA1 SER 278 H 0.13 0.10 0.10 -0.55 8.46 8.23 2opyA1 SER 278 HA 0.06 0.08 0.33 -0.75 4.49 4.20 2opyA1 SER 278 HB2 0.12 0.03 -0.06 -0.04 3.95 3.99 2opyA1 SER 278 HB3 0.09 -0.03 0.07 -0.04 3.93 4.02 2opyA1 VAL 279 H 0.21 0.01 -0.20 -0.55 8.24 7.72 2opyA1 VAL 279 HA 0.09 0.12 0.61 -0.75 4.13 4.19 2opyA1 VAL 279 HB -0.20 -0.03 -0.03 -0.04 2.12 1.82 2opyA1 VAL 279 HG13 0.27 0.02 -0.06 -0.04 0.97 1.16 2opyA1 VAL 279 HG23 -0.47 -0.03 -0.14 -0.04 0.95 0.27 2opyA1 ASN 280 H 0.02 0.12 0.19 -0.55 8.53 8.31 2opyA1 ASN 280 HA 0.05 0.13 0.42 -0.75 4.76 4.60 2opyA1 ASN 280 HB2 0.01 0.16 0.19 -0.04 2.88 3.21 2opyA1 ASN 280 HB3 -0.04 -0.10 0.19 -0.04 2.79 2.80 2opyA1 ASN 280 HD21 -0.00 0.03 0.05 -0.04 7.03 7.07 2opyA1 ASN 280 HD22 0.01 0.11 0.07 -0.04 7.74 7.89 2opyA1 LYS 281 H -0.17 0.24 0.19 -0.55 8.42 8.13 2opyA1 LYS 281 HA -0.86 0.13 0.44 -0.75 4.32 3.28 2opyA1 LYS 281 HB2 -2.04 0.05 0.08 -0.04 1.87 -0.08 2opyA1 LYS 281 HB3 -1.15 0.09 0.11 -0.04 1.79 0.79 2opyA1 LYS 281 HG2 -0.25 -0.06 0.11 -0.04 1.46 1.22 2opyA1 LYS 281 HG3 -0.50 -0.02 -0.16 -0.04 1.46 0.73 2opyA1 LYS 281 HD2 -0.43 0.05 0.04 -0.04 1.69 1.31 2opyA1 LYS 281 HD3 -0.06 0.02 0.06 -0.04 1.68 1.65 2opyA1 LYS 281 HE2 -0.03 -0.05 0.04 -0.04 2.99 2.91 2opyA1 LYS 281 HE3 -0.13 -0.04 0.01 -0.04 2.99 2.79 2opyA1 GLU 282 H -0.21 0.09 -0.14 -0.55 8.60 7.80 2opyA1 GLU 282 HA -0.12 0.14 0.46 -0.75 4.29 4.02 2opyA1 GLU 282 HB2 -0.03 -0.00 0.02 -0.04 2.09 2.04 2opyA1 GLU 282 HB3 0.04 0.06 0.05 -0.04 1.99 2.11 2opyA1 GLU 282 HG2 -0.10 -0.12 0.11 -0.04 2.34 2.19 2opyA1 GLU 282 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 2opyA1 GLN 283 H -0.11 0.08 -0.20 -0.55 8.47 7.70 2opyA1 GLN 283 HA -0.03 0.07 0.35 -0.75 4.36 4.00 2opyA1 GLN 283 HB2 -0.11 0.20 0.08 -0.04 2.15 2.28 2opyA1 GLN 283 HB3 -0.04 -0.04 0.01 -0.04 2.02 1.91 2opyA1 GLN 283 HG2 0.02 0.02 0.05 -0.04 2.40 2.45 2opyA1 GLN 283 HG3 -0.02 -0.07 0.08 -0.04 2.39 2.34 2opyA1 GLN 283 HE21 0.08 0.03 0.03 -0.04 6.97 7.07 2opyA1 GLN 283 HE22 0.07 0.01 0.03 -0.04 7.69 7.75 2opyA1 LEU 284 H -0.28 0.31 -0.42 -0.55 8.37 7.43 2opyA1 LEU 284 HA -0.10 -0.03 0.36 -0.75 4.35 3.82 2opyA1 LEU 284 HB2 -0.51 0.10 0.06 -0.04 1.64 1.25 2opyA1 LEU 284 HB3 -0.09 0.02 -0.18 -0.04 1.64 1.35 2opyA1 LEU 284 HG -0.47 0.13 -0.13 -0.04 1.64 1.12 2opyA1 LEU 284 HD13 -0.52 -0.01 -0.21 -0.04 0.93 0.15 2opyA1 LEU 284 HD23 -0.96 -0.03 -0.12 -0.04 0.89 -0.26 2opyA1 ALA 285 H -0.26 0.49 -0.14 -0.55 8.40 7.94 2opyA1 ALA 285 HA 0.03 0.37 0.44 -0.75 4.34 4.43 2opyA1 ALA 285 HB3 -0.27 0.00 0.13 -0.04 1.41 1.24 2opyA1 ARG 286 H 0.08 0.48 -0.21 -0.55 8.46 8.26 2opyA1 ARG 286 HA 0.21 0.03 0.41 -0.75 4.34 4.24 2opyA1 ARG 286 HB2 0.02 0.08 0.12 -0.04 1.90 2.08 2opyA1 ARG 286 HB3 0.18 -0.02 0.01 -0.04 1.80 1.93 2opyA1 ARG 286 HG2 -0.06 -0.04 0.03 -0.04 1.67 1.55 2opyA1 ARG 286 HG3 0.11 0.22 0.04 -0.04 1.67 2.00 2opyA1 ARG 286 HD2 0.09 -0.01 -0.01 -0.04 3.22 3.24 2opyA1 ARG 286 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2opyA1 ALA 287 H -0.28 0.44 -0.23 -0.55 8.40 7.79 2opyA1 ALA 287 HA -2.60 0.04 0.40 -0.75 4.34 1.42 2opyA1 ALA 287 HB3 -0.59 -0.02 0.02 -0.04 1.41 0.78 2opyA1 GLY 288 H -0.07 0.34 -1.02 -0.55 8.43 7.13 2opyA1 GLY 288 HA2 -0.00 0.09 0.26 -0.51 4.01 3.85 2opyA1 GLY 288 HA3 -0.13 -0.02 0.63 -0.51 4.01 3.97 2opyA1 PHE 289 H -0.11 0.51 -0.10 -0.55 8.34 8.09 2opyA1 PHE 289 HA -0.06 0.26 0.69 -0.75 4.62 4.75 2opyA1 PHE 289 HB2 -0.10 -0.04 -0.16 -0.04 3.15 2.81 2opyA1 PHE 289 HB3 -0.13 -0.03 -0.18 -0.04 3.06 2.67 2opyA1 PHE 289 HD2 -0.19 -0.00 -0.35 -0.04 7.28 6.69 2opyA1 PHE 289 HE2 -0.15 -0.02 -0.21 -0.04 7.38 6.96 2opyA1 PHE 289 HZ -0.24 -0.03 -0.12 -0.04 7.32 6.88 2opyA1 TYR 290 H -0.26 0.51 0.33 -0.55 8.29 8.32 2opyA1 TYR 290 HA -0.15 0.12 0.72 -0.75 4.56 4.50 2opyA1 TYR 290 HB2 -0.17 0.06 0.13 -0.04 3.06 3.05 2opyA1 TYR 290 HB3 -0.05 -0.00 0.01 -0.04 2.98 2.90 2opyA1 TYR 290 HD2 -0.05 0.10 -0.10 -0.04 7.15 7.06 2opyA1 TYR 290 HE2 -0.02 -0.02 -0.33 -0.04 6.85 6.44 2opyA1 ALA 291 H -1.00 0.15 0.00 -0.55 8.40 7.01 2opyA1 ALA 291 HA -0.47 0.16 0.76 -0.75 4.34 4.04 2opyA1 ALA 291 HB3 -0.88 0.02 -0.11 -0.04 1.41 0.39 2opyA1 LEU 292 H -0.13 0.53 0.27 -0.55 8.37 8.50 2opyA1 LEU 292 HA -0.02 0.16 0.65 -0.75 4.35 4.39 2opyA1 LEU 292 HB2 -0.05 -0.05 0.05 -0.04 1.64 1.55 2opyA1 LEU 292 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.56 2opyA1 LEU 292 HG -0.17 0.02 -0.31 -0.04 1.64 1.14 2opyA1 LEU 292 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 2opyA1 LEU 292 HD23 -0.05 0.02 -0.18 -0.04 0.89 0.64 2opyA1 GLY 293 H 0.00 0.04 0.04 -0.55 8.43 7.97 2opyA1 GLY 293 HA2 0.04 0.07 0.28 -0.51 4.01 3.90 2opyA1 GLY 293 HA3 -0.01 0.22 0.79 -0.51 4.01 4.51 2opyA1 GLU 294 H 0.00 0.08 -0.03 -0.55 8.60 8.11 2opyA1 GLU 294 HA 0.01 0.12 0.72 -0.75 4.29 4.38 2opyA1 GLU 294 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.05 2opyA1 GLU 294 HB3 -0.01 0.14 -0.17 -0.04 1.99 1.91 2opyA1 GLU 294 HG2 -0.02 0.02 -0.10 -0.04 2.34 2.19 2opyA1 GLU 294 HG3 -0.03 -0.09 0.15 -0.04 2.34 2.32 2opyA1 GLY 295 H 0.01 0.17 0.11 -0.55 8.43 8.17 2opyA1 GLY 295 HA2 -0.04 0.06 0.36 -0.51 4.01 3.87 2opyA1 GLY 295 HA3 -0.11 0.08 0.56 -0.51 4.01 4.02 2opyA1 ASP 296 H -0.40 0.08 0.15 -0.55 8.40 7.69 2opyA1 ASP 296 HA -0.49 0.26 0.79 -0.75 4.63 4.43 2opyA1 ASP 296 HB2 0.16 0.05 0.17 -0.04 2.71 3.06 2opyA1 ASP 296 HB3 -1.37 0.01 0.07 -0.04 2.70 1.37 2opyA1 LYS 297 H -0.05 0.30 -0.54 -0.55 8.42 7.57 2opyA1 LYS 297 HA 0.02 0.28 0.75 -0.75 4.32 4.61 2opyA1 LYS 297 HB2 -0.04 -0.07 0.15 -0.04 1.87 1.88 2opyA1 LYS 297 HB3 -0.06 0.07 -0.01 -0.04 1.79 1.75 2opyA1 LYS 297 HG2 -0.07 -0.02 0.00 -0.04 1.46 1.33 2opyA1 LYS 297 HG3 -0.06 0.01 0.10 -0.04 1.46 1.47 2opyA1 LYS 297 HD2 -0.04 0.01 0.02 -0.04 1.69 1.63 2opyA1 LYS 297 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.58 2opyA1 LYS 297 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.82 2opyA1 LYS 297 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.83 2opyA1 VAL 298 H 0.04 0.50 0.41 -0.55 8.24 8.63 2opyA1 VAL 298 HA -0.23 0.25 0.97 -0.75 4.13 4.36 2opyA1 VAL 298 HB -0.10 -0.04 -0.09 -0.04 2.12 1.85 2opyA1 VAL 298 HG13 -0.13 0.01 -0.36 -0.04 0.97 0.45 2opyA1 VAL 298 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.68 2opyA1 LYS 299 H -0.45 0.48 0.28 -0.55 8.42 8.18 2opyA1 LYS 299 HA -0.11 0.33 0.88 -0.75 4.32 4.67 2opyA1 LYS 299 HB2 -0.41 -0.07 -0.34 -0.04 1.87 1.01 2opyA1 LYS 299 HB3 -0.84 -0.04 -0.14 -0.04 1.79 0.74 2opyA1 LYS 299 HG2 -0.11 0.03 -0.17 -0.04 1.46 1.16 2opyA1 LYS 299 HG3 -0.14 0.03 -0.19 -0.04 1.46 1.12 2opyA1 LYS 299 HD2 -0.09 -0.07 -0.13 -0.04 1.69 1.36 2opyA1 LYS 299 HD3 0.00 -0.06 -0.12 -0.04 1.68 1.47 2opyA1 LYS 299 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2opyA1 LYS 299 HE3 -0.07 0.15 -0.02 -0.04 2.99 3.01 2opyA1 CYS 300 H -0.08 0.68 0.06 -0.55 8.50 8.62 2opyA1 CYS 300 HA -0.24 0.28 0.50 -0.75 4.58 4.37 2opyA1 CYS 300 HB2 -0.47 0.13 0.04 -0.04 2.97 2.63 2opyA1 CYS 300 HB3 -0.17 -0.22 0.15 -0.04 2.97 2.69 2opyA1 PHE 301 H 0.25 0.63 0.33 -0.55 8.34 8.99 2opyA1 PHE 301 HA 0.22 0.09 0.39 -0.75 4.62 4.57 2opyA1 PHE 301 HB2 -0.09 -0.01 -0.02 -0.04 3.15 3.00 2opyA1 PHE 301 HB3 0.04 0.15 0.15 -0.04 3.06 3.36 2opyA1 PHE 301 HD2 -0.17 0.16 -0.11 -0.04 7.28 7.12 2opyA1 PHE 301 HE2 -0.75 -0.01 -0.02 -0.04 7.38 6.56 2opyA1 PHE 301 HZ -0.12 -0.01 0.01 -0.04 7.32 7.16 2opyA1 HIS 302 H -0.88 0.06 -0.16 -0.55 8.41 6.88 2opyA1 HIS 302 HA -0.52 0.06 0.84 -0.75 4.63 4.27 2opyA1 HIS 302 HB2 -1.69 0.10 0.05 -0.04 3.26 1.69 2opyA1 HIS 302 HB3 -0.46 -0.10 0.13 -0.04 3.20 2.73 2opyA1 HIS 302 HD2 -0.06 0.07 -0.46 -0.04 6.97 6.48 2opyA1 HIS 302 HE1 0.06 0.25 -0.56 -0.04 7.75 7.45 2opyA1 CYS 303 H -0.02 0.04 0.08 -0.55 8.50 8.04 2opyA1 CYS 303 HA 0.05 0.34 0.92 -0.75 4.58 5.13 2opyA1 CYS 303 HB2 0.13 0.05 0.14 -0.04 2.97 3.25 2opyA1 CYS 303 HB3 0.18 -0.09 0.16 -0.04 2.97 3.18 2opyA1 GLY 304 H -0.11 0.14 -0.24 -0.55 8.43 7.68 2opyA1 GLY 304 HA2 -0.06 0.23 0.28 -0.51 4.01 3.95 2opyA1 GLY 304 HA3 -0.10 0.11 0.42 -0.51 4.01 3.93 2opyA1 GLY 305 H -0.34 -0.13 -0.45 -0.55 8.43 6.96 2opyA1 GLY 305 HA2 -0.58 0.14 0.35 -0.51 4.01 3.42 2opyA1 GLY 305 HA3 -2.09 0.01 0.23 -0.51 4.01 1.64 2opyA1 GLY 306 H 0.01 0.20 0.21 -0.55 8.43 8.30 2opyA1 GLY 306 HA2 -0.07 0.27 1.14 -0.51 4.01 4.84 2opyA1 GLY 306 HA3 -0.06 0.04 0.36 -0.51 4.01 3.84 2opyA1 LEU 307 H -0.07 0.44 0.28 -0.55 8.37 8.47 2opyA1 LEU 307 HA -0.29 0.19 0.82 -0.75 4.35 4.32 2opyA1 LEU 307 HB2 -0.09 -0.05 -0.07 -0.04 1.64 1.39 2opyA1 LEU 307 HB3 -0.69 0.02 -0.01 -0.04 1.64 0.91 2opyA1 LEU 307 HG -0.23 -0.05 -0.18 -0.04 1.64 1.14 2opyA1 LEU 307 HD13 -0.13 0.11 -0.14 -0.04 0.93 0.73 2opyA1 LEU 307 HD23 0.02 -0.03 -0.38 -0.04 0.89 0.47 2opyA1 THR 308 H -0.46 0.32 0.14 -0.55 8.28 7.73 2opyA1 THR 308 HA -0.09 0.25 0.51 -0.75 4.39 4.31 2opyA1 THR 308 HB -0.15 0.01 -0.08 -0.04 4.32 4.05 2opyA1 THR 308 HG23 -0.07 -0.03 -0.03 -0.04 1.22 1.04 2opyA1 ASP 309 H -0.10 0.06 0.08 -0.55 8.40 7.90 2opyA1 ASP 309 HA -0.05 0.01 0.30 -0.75 4.63 4.13 2opyA1 ASP 309 HB2 -0.21 0.23 0.08 -0.04 2.71 2.77 2opyA1 ASP 309 HB3 -0.10 0.01 0.16 -0.04 2.70 2.73 2opyA1 TRP 310 H 0.18 -0.00 -0.13 -0.55 7.97 7.46 2opyA1 TRP 310 HA 0.01 0.09 0.36 -0.75 4.62 4.32 2opyA1 TRP 310 HB2 0.04 -0.11 0.10 -0.04 3.23 3.23 2opyA1 TRP 310 HB3 0.08 0.05 -0.07 -0.04 3.23 3.24 2opyA1 TRP 310 HD1 -0.04 0.04 0.00 -0.04 7.22 7.18 2opyA1 TRP 310 HE1 -0.18 0.10 -0.18 -0.04 10.20 9.90 2opyA1 TRP 310 HE3 0.05 0.11 -0.16 -0.04 7.59 7.55 2opyA1 TRP 310 HZ2 -0.63 0.01 -0.17 -0.04 7.44 6.61 2opyA1 TRP 310 HZ3 0.06 -0.08 -0.62 -0.04 7.13 6.45 2opyA1 TRP 310 HH2 -0.12 -0.01 -0.13 -0.04 7.19 6.89 2opyA1 LYS 311 H 0.08 0.14 0.16 -0.55 8.42 8.25 2opyA1 LYS 311 HA 0.10 0.12 0.51 -0.75 4.32 4.30 2opyA1 LYS 311 HB2 0.08 -0.02 -0.04 -0.04 1.87 1.84 2opyA1 LYS 311 HB3 0.07 -0.01 0.00 -0.04 1.79 1.81 2opyA1 LYS 311 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 2opyA1 LYS 311 HG3 -0.01 0.24 0.06 -0.04 1.46 1.71 2opyA1 LYS 311 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 2opyA1 LYS 311 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 2opyA1 LYS 311 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 2opyA1 LYS 311 HE3 -0.05 0.08 0.04 -0.04 2.99 3.02 2opyA1 PRO 312 HA 0.11 0.04 0.33 -0.51 4.44 4.40 2opyA1 PRO 312 HB2 0.07 -0.09 0.13 -0.04 2.28 2.34 2opyA1 PRO 312 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 2opyA1 PRO 312 HG2 0.05 0.06 0.08 -0.04 2.03 2.18 2opyA1 PRO 312 HG3 0.06 0.05 0.11 -0.04 2.03 2.21 2opyA1 PRO 312 HD2 0.07 0.12 0.10 -0.04 3.68 3.93 2opyA1 PRO 312 HD3 0.07 0.14 0.21 -0.04 3.65 4.03 2opyA1 SER 313 H 0.09 0.13 -0.15 -0.55 8.46 7.99 2opyA1 SER 313 HA 0.12 0.16 0.80 -0.75 4.49 4.81 2opyA1 SER 313 HB2 0.08 -0.01 0.15 -0.04 3.95 4.13 2opyA1 SER 313 HB3 0.09 0.00 0.05 -0.04 3.93 4.03 2opyA1 GLU 314 H 0.20 0.52 -0.06 -0.55 8.60 8.72 2opyA1 GLU 314 HA 0.19 0.06 0.56 -0.75 4.29 4.35 2opyA1 GLU 314 HB2 0.18 -0.02 -0.30 -0.04 2.09 1.91 2opyA1 GLU 314 HB3 0.40 -0.00 -0.06 -0.04 1.99 2.29 2opyA1 GLU 314 HG2 0.08 -0.02 -0.09 -0.04 2.34 2.27 2opyA1 GLU 314 HG3 0.12 0.04 0.06 -0.04 2.34 2.51 2opyA1 ASP 315 H 0.28 0.15 0.06 -0.55 8.40 8.35 2opyA1 ASP 315 HA 0.27 0.30 0.92 -0.75 4.63 5.38 2opyA1 ASP 315 HB2 0.22 0.09 -0.02 -0.04 2.71 2.95 2opyA1 ASP 315 HB3 0.28 -0.05 0.09 -0.04 2.70 2.99 2opyA1 PRO 316 HA 0.55 0.10 0.33 -0.51 4.44 4.92 2opyA1 PRO 316 HB2 -0.06 -0.02 0.06 -0.04 2.28 2.22 2opyA1 PRO 316 HB3 0.03 0.10 -0.03 -0.04 2.02 2.07 2opyA1 PRO 316 HG2 -0.15 -0.00 -0.16 -0.04 2.03 1.67 2opyA1 PRO 316 HG3 -0.46 0.09 -0.05 -0.04 2.03 1.57 2opyA1 PRO 316 HD2 0.12 0.07 0.18 -0.04 3.68 4.02 2opyA1 PRO 316 HD3 0.11 0.31 0.24 -0.04 3.65 4.27 2opyA1 TRP 317 H 0.33 0.16 -0.05 -0.55 7.97 7.86 2opyA1 TRP 317 HA 0.41 0.13 0.38 -0.75 4.62 4.78 2opyA1 TRP 317 HB2 0.20 -0.06 0.06 -0.04 3.23 3.38 2opyA1 TRP 317 HB3 0.21 0.06 -0.08 -0.04 3.23 3.38 2opyA1 TRP 317 HD1 0.04 -0.03 -0.00 -0.04 7.22 7.19 2opyA1 TRP 317 HE1 0.01 0.02 -0.09 -0.04 10.20 10.09 2opyA1 TRP 317 HE3 0.16 -0.08 0.04 -0.04 7.59 7.67 2opyA1 TRP 317 HZ2 0.00 0.10 -0.06 -0.04 7.44 7.44 2opyA1 TRP 317 HZ3 -0.13 -0.09 -0.05 -0.04 7.13 6.82 2opyA1 TRP 317 HH2 -0.31 0.02 -0.10 -0.04 7.19 6.76 2opyA1 GLU 318 H 0.49 0.01 -0.37 -0.55 8.60 8.18 2opyA1 GLU 318 HA 0.32 0.06 0.33 -0.75 4.29 4.25 2opyA1 GLU 318 HB2 0.33 -0.02 0.11 -0.04 2.09 2.47 2opyA1 GLU 318 HB3 0.32 0.06 -0.07 -0.04 1.99 2.26 2opyA1 GLU 318 HG2 0.16 0.03 0.01 -0.04 2.34 2.50 2opyA1 GLU 318 HG3 0.25 -0.05 0.01 -0.04 2.34 2.51 2opyA1 GLN 319 H 0.43 0.67 -0.10 -0.55 8.47 8.92 2opyA1 GLN 319 HA 0.26 0.04 0.45 -0.75 4.36 4.36 2opyA1 GLN 319 HB2 0.43 0.08 0.04 -0.04 2.15 2.65 2opyA1 GLN 319 HB3 0.18 -0.01 -0.07 -0.04 2.02 2.08 2opyA1 GLN 319 HG2 0.30 0.12 -0.02 -0.04 2.40 2.76 2opyA1 GLN 319 HG3 -0.21 -0.03 -0.14 -0.04 2.39 1.97 2opyA1 GLN 319 HE21 0.10 0.06 -0.04 -0.04 6.97 7.04 2opyA1 GLN 319 HE22 0.22 -0.12 -0.06 -0.04 7.69 7.69 2opyA1 HIS 320 H 0.67 0.71 -0.09 -0.55 8.41 9.16 2opyA1 HIS 320 HA 0.74 -0.02 0.29 -0.75 4.63 4.89 2opyA1 HIS 320 HB2 0.67 0.11 0.06 -0.04 3.26 4.05 2opyA1 HIS 320 HB3 0.63 0.06 0.10 -0.04 3.20 3.95 2opyA1 HIS 320 HD2 0.52 -0.02 0.03 -0.04 6.97 7.46 2opyA1 HIS 320 HE1 -0.08 -0.02 0.05 -0.04 7.75 7.65 2opyA1 ALA 321 H 0.49 0.57 -0.24 -0.55 8.40 8.67 2opyA1 ALA 321 HA 0.25 0.03 0.22 -0.75 4.34 4.08 2opyA1 ALA 321 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 2opyA1 LYS 322 H 0.15 0.44 -0.17 -0.55 8.42 8.29 2opyA1 LYS 322 HA -0.08 -0.01 0.35 -0.75 4.32 3.82 2opyA1 LYS 322 HB2 -0.31 0.02 0.12 -0.04 1.87 1.66 2opyA1 LYS 322 HB3 -0.25 0.03 0.20 -0.04 1.79 1.73 2opyA1 LYS 322 HG2 -1.76 0.02 -0.20 -0.04 1.46 -0.52 2opyA1 LYS 322 HG3 -0.79 -0.03 0.03 -0.04 1.46 0.63 2opyA1 LYS 322 HD2 -1.25 -0.03 -0.01 -0.04 1.69 0.36 2opyA1 LYS 322 HD3 -0.36 -0.02 -0.02 -0.04 1.68 1.24 2opyA1 LYS 322 HE2 -0.54 0.01 -0.02 -0.04 2.99 2.40 2opyA1 LYS 322 HE3 -0.67 -0.01 -0.01 -0.04 2.99 2.27 2opyA1 TRP 323 H 0.18 0.58 -0.15 -0.55 7.97 8.03 2opyA1 TRP 323 HA -0.21 0.17 0.86 -0.75 4.62 4.69 2opyA1 TRP 323 HB2 -0.33 0.03 0.00 -0.04 3.23 2.89 2opyA1 TRP 323 HB3 -0.73 -0.03 0.07 -0.04 3.23 2.50 2opyA1 TRP 323 HD1 -0.08 0.08 0.01 -0.04 7.22 7.19 2opyA1 TRP 323 HE1 -0.18 -0.05 -0.02 -0.04 10.20 9.91 2opyA1 TRP 323 HE3 -0.19 0.02 0.06 -0.04 7.59 7.44 2opyA1 TRP 323 HZ2 -0.13 -0.03 -0.01 -0.04 7.44 7.23 2opyA1 TRP 323 HZ3 -0.08 -0.01 0.02 -0.04 7.13 7.01 2opyA1 TRP 323 HH2 -0.08 -0.02 -0.00 -0.04 7.19 7.05 2opyA1 TYR 324 H 0.30 0.60 -0.13 -0.55 8.29 8.51 2opyA1 TYR 324 HA 0.23 0.14 0.86 -0.75 4.56 5.04 2opyA1 TYR 324 HB2 0.51 0.08 0.17 -0.04 3.06 3.78 2opyA1 TYR 324 HB3 0.28 -0.16 0.15 -0.04 2.98 3.20 2opyA1 TYR 324 HD2 0.32 0.01 -0.03 -0.04 7.15 7.41 2opyA1 TYR 324 HE2 0.13 0.06 -0.13 -0.04 6.85 6.87 2opyA1 PRO 325 HA 0.24 0.05 0.42 -0.51 4.44 4.64 2opyA1 PRO 325 HB2 0.00 -0.05 -0.02 -0.04 2.28 2.18 2opyA1 PRO 325 HB3 0.09 0.15 0.10 -0.04 2.02 2.32 2opyA1 PRO 325 HG2 0.05 -0.09 0.01 -0.04 2.03 1.96 2opyA1 PRO 325 HG3 -0.06 0.06 0.01 -0.04 2.03 2.00 2opyA1 PRO 325 HD2 0.09 0.16 -0.18 -0.04 3.68 3.71 2opyA1 PRO 325 HD3 0.07 0.31 -0.30 -0.04 3.65 3.69 2opyA1 GLY 326 H 0.16 0.11 -0.35 -0.55 8.43 7.81 2opyA1 GLY 326 HA2 0.09 0.09 0.36 -0.51 4.01 4.04 2opyA1 GLY 326 HA3 0.12 -0.01 0.21 -0.51 4.01 3.83 2opyA1 CYS 327 H 0.20 0.50 -0.40 -0.55 8.50 8.26 2opyA1 CYS 327 HA 0.15 0.14 0.41 -0.75 4.58 4.52 2opyA1 CYS 327 HB2 0.26 0.00 0.13 -0.04 2.97 3.33 2opyA1 CYS 327 HB3 0.12 0.20 0.13 -0.04 2.97 3.38 2opyA1 LYS 328 H 0.02 0.31 0.18 -0.55 8.42 8.37 2opyA1 LYS 328 HA -0.04 0.11 0.45 -0.75 4.32 4.09 2opyA1 LYS 328 HB2 -0.08 0.13 0.07 -0.04 1.87 1.95 2opyA1 LYS 328 HB3 -0.05 -0.05 -0.03 -0.04 1.79 1.62 2opyA1 LYS 328 HG2 0.10 0.16 -0.29 -0.04 1.46 1.39 2opyA1 LYS 328 HG3 0.08 -0.12 -0.34 -0.04 1.46 1.04 2opyA1 LYS 328 HD2 0.02 -0.09 -0.04 -0.04 1.69 1.55 2opyA1 LYS 328 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.51 2opyA1 LYS 328 HE2 0.04 -0.09 -0.03 -0.04 2.99 2.86 2opyA1 LYS 328 HE3 0.06 0.23 0.01 -0.04 2.99 3.24 2opyA1 TYR 329 H -0.57 0.10 -0.11 -0.55 8.29 7.17 2opyA1 TYR 329 HA -0.18 0.11 0.36 -0.75 4.56 4.09 2opyA1 TYR 329 HB2 -0.45 0.01 0.08 -0.04 3.06 2.66 2opyA1 TYR 329 HB3 -0.16 -0.08 0.04 -0.04 2.98 2.74 2opyA1 TYR 329 HD2 0.24 -0.00 -0.07 -0.04 7.15 7.28 2opyA1 TYR 329 HE2 0.25 0.05 -0.24 -0.04 6.85 6.87 2opyA1 LEU 330 H -0.02 0.08 -0.41 -0.55 8.37 7.47 2opyA1 LEU 330 HA 0.01 0.05 0.33 -0.75 4.35 3.98 2opyA1 LEU 330 HB2 -0.29 -0.04 -0.00 -0.04 1.64 1.27 2opyA1 LEU 330 HB3 -0.04 0.31 0.05 -0.04 1.64 1.92 2opyA1 LEU 330 HG -0.00 -0.05 -0.35 -0.04 1.64 1.20 2opyA1 LEU 330 HD13 0.18 -0.03 -0.08 -0.04 0.93 0.95 2opyA1 LEU 330 HD23 0.13 0.06 -0.12 -0.04 0.89 0.92 2opyA1 LEU 331 H -0.07 0.42 -0.22 -0.55 8.37 7.95 2opyA1 LEU 331 HA -0.07 -0.06 0.29 -0.75 4.35 3.75 2opyA1 LEU 331 HB2 -0.01 0.11 0.06 -0.04 1.64 1.75 2opyA1 LEU 331 HB3 -0.05 0.16 0.14 -0.04 1.64 1.84 2opyA1 LEU 331 HG -0.04 0.01 -0.22 -0.04 1.64 1.34 2opyA1 LEU 331 HD13 -0.02 -0.05 0.03 -0.04 0.93 0.84 2opyA1 LEU 331 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 2opyA1 GLU 332 H -0.16 0.50 -0.29 -0.55 8.60 8.10 2opyA1 GLU 332 HA -0.10 0.00 0.49 -0.75 4.29 3.93 2opyA1 GLU 332 HB2 -0.08 0.01 0.08 -0.04 2.09 2.06 2opyA1 GLU 332 HB3 -0.19 0.15 0.16 -0.04 1.99 2.07 2opyA1 GLU 332 HG2 -0.07 0.00 -0.09 -0.04 2.34 2.14 2opyA1 GLU 332 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 2opyA1 GLN 333 H -0.38 0.44 -0.09 -0.55 8.47 7.90 2opyA1 GLN 333 HA -0.27 0.12 0.71 -0.75 4.36 4.16 2opyA1 GLN 333 HB2 -0.93 0.03 0.07 -0.04 2.15 1.28 2opyA1 GLN 333 HB3 -0.47 -0.07 0.09 -0.04 2.02 1.53 2opyA1 GLN 333 HG2 -0.76 0.25 0.07 -0.04 2.40 1.92 2opyA1 GLN 333 HG3 -0.22 0.01 -0.00 -0.04 2.39 2.14 2opyA1 GLN 333 HE21 -0.05 -0.02 -0.10 -0.04 6.97 6.76 2opyA1 GLN 333 HE22 -0.25 -0.04 -0.19 -0.04 7.69 7.17 2opyA1 LYS 334 H -0.37 0.27 -0.09 -0.55 8.42 7.67 2opyA1 LYS 334 HA -0.48 0.21 1.11 -0.75 4.32 4.40 2opyA1 LYS 334 HB2 -0.24 0.06 -0.04 -0.04 1.87 1.61 2opyA1 LYS 334 HB3 -0.85 -0.12 0.05 -0.04 1.79 0.83 2opyA1 LYS 334 HG2 -1.08 0.11 -0.11 -0.04 1.46 0.34 2opyA1 LYS 334 HG3 -0.91 -0.06 -0.08 -0.04 1.46 0.37 2opyA1 LYS 334 HD2 -1.12 0.33 -0.46 -0.04 1.69 0.40 2opyA1 LYS 334 HD3 -2.89 -0.05 -0.14 -0.04 1.68 -1.44 2opyA1 LYS 334 HE2 -1.66 -0.09 -0.07 -0.04 2.99 1.13 2opyA1 LYS 334 HE3 -1.57 -0.01 0.01 -0.04 2.99 1.38 2opyA1 GLY 335 H -0.16 0.35 0.05 -0.55 8.43 8.13 2opyA1 GLY 335 HA2 -0.06 0.14 0.45 -0.51 4.01 4.03 2opyA1 GLY 335 HA3 -0.06 0.06 0.53 -0.51 4.01 4.03 2opyA1 GLN 336 H -0.02 0.18 0.16 -0.55 8.47 8.25 2opyA1 GLN 336 HA 0.02 0.10 0.36 -0.75 4.36 4.09 2opyA1 GLN 336 HB2 0.00 0.05 0.14 -0.04 2.15 2.30 2opyA1 GLN 336 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 2opyA1 GLN 336 HG2 0.01 0.03 -0.00 -0.04 2.40 2.39 2opyA1 GLN 336 HG3 0.02 -0.04 -0.01 -0.04 2.39 2.31 2opyA1 GLN 336 HE21 0.04 0.08 -0.03 -0.04 6.97 7.01 2opyA1 GLN 336 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 2opyA1 GLU 337 H 0.00 0.11 -0.17 -0.55 8.60 7.99 2opyA1 GLU 337 HA -0.00 0.06 0.34 -0.75 4.29 3.93 2opyA1 GLU 337 HB2 0.01 -0.02 0.12 -0.04 2.09 2.17 2opyA1 GLU 337 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 2opyA1 GLU 337 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 2opyA1 GLU 337 HG3 -0.01 0.03 0.04 -0.04 2.34 2.37 2opyA1 TYR 338 H 0.09 0.24 -0.11 -0.55 8.29 7.97 2opyA1 TYR 338 HA -0.07 -0.01 0.36 -0.75 4.56 4.09 2opyA1 TYR 338 HB2 -0.12 0.03 0.14 -0.04 3.06 3.07 2opyA1 TYR 338 HB3 -0.13 0.24 0.03 -0.04 2.98 3.08 2opyA1 TYR 338 HD2 -0.11 0.02 -0.10 -0.04 7.15 6.92 2opyA1 TYR 338 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.69 2opyA1 ILE 339 H 0.10 0.43 -0.27 -0.55 8.25 7.96 2opyA1 ILE 339 HA -0.23 -0.02 0.25 -0.75 4.18 3.43 2opyA1 ILE 339 HB 0.05 0.03 0.07 -0.04 1.89 2.00 2opyA1 ILE 339 HG12 0.14 -0.05 -0.09 -0.04 1.49 1.44 2opyA1 ILE 339 HG13 0.11 0.23 -0.11 -0.04 1.21 1.41 2opyA1 ILE 339 HG23 0.17 0.01 -0.09 -0.04 0.93 0.98 2opyA1 ILE 339 HD13 0.04 -0.00 -0.21 -0.04 0.88 0.67 2opyA1 ASN 340 H -0.02 0.73 -0.12 -0.55 8.53 8.57 2opyA1 ASN 340 HA 0.09 0.01 0.47 -0.75 4.76 4.57 2opyA1 ASN 340 HB2 -0.02 0.10 0.18 -0.04 2.88 3.10 2opyA1 ASN 340 HB3 -0.00 -0.07 0.03 -0.04 2.79 2.71 2opyA1 ASN 340 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 2opyA1 ASN 340 HD22 0.07 -0.02 -0.00 -0.04 7.74 7.74 2opyA1 ASN 341 H -0.11 0.65 0.00 -0.55 8.53 8.52 2opyA1 ASN 341 HA -0.09 -0.03 0.39 -0.75 4.76 4.27 2opyA1 ASN 341 HB2 -0.10 -0.03 0.11 -0.04 2.88 2.82 2opyA1 ASN 341 HB3 -0.24 0.27 0.25 -0.04 2.79 3.03 2opyA1 ASN 341 HD21 -0.06 -0.02 -0.02 -0.04 7.03 6.88 2opyA1 ASN 341 HD22 -0.06 -0.00 0.01 -0.04 7.74 7.65 2opyA1 ILE 342 H -0.41 0.58 -0.16 -0.55 8.25 7.71 2opyA1 ILE 342 HA -0.36 -0.04 0.41 -0.75 4.18 3.44 2opyA1 ILE 342 HB -0.50 0.18 0.08 -0.04 1.89 1.61 2opyA1 ILE 342 HG12 -0.88 0.08 -0.01 -0.04 1.49 0.63 2opyA1 ILE 342 HG13 -0.61 -0.03 -0.07 -0.04 1.21 0.45 2opyA1 ILE 342 HG23 -0.17 -0.00 -0.10 -0.04 0.93 0.61 2opyA1 ILE 342 HD13 -0.20 -0.03 -0.01 -0.04 0.88 0.60 2opyA1 HIS 343 H -0.20 0.50 -0.14 -0.55 8.41 8.03 2opyA1 HIS 343 HA 0.01 0.04 0.55 -0.75 4.63 4.47 2opyA1 HIS 343 HB2 -0.05 0.06 0.20 -0.04 3.26 3.43 2opyA1 HIS 343 HB3 -0.04 -0.06 0.04 -0.04 3.20 3.10 2opyA1 HIS 343 HD2 -0.06 -0.04 0.02 -0.04 6.97 6.85 2opyA1 HIS 343 HE1 0.02 -0.06 -0.00 -0.04 7.75 7.66 2opyA1 LEU 344 H -0.02 0.81 -0.00 -0.55 8.37 8.61 2opyA1 LEU 344 HA -0.00 0.01 0.48 -0.75 4.35 4.08 2opyA1 LEU 344 HB2 -0.05 0.13 0.18 -0.04 1.64 1.86 2opyA1 LEU 344 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 2opyA1 LEU 344 HG -0.00 0.06 0.04 -0.04 1.64 1.69 2opyA1 LEU 344 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.75 2opyA1 LEU 344 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 2opyA1 THR 345 H -0.13 0.69 -0.05 -0.55 8.28 8.24 2opyA1 THR 345 HA -0.08 -0.01 0.36 -0.75 4.39 3.89 2opyA1 THR 345 HB -0.33 0.09 0.20 -0.04 4.32 4.24 2opyA1 THR 345 HG23 -0.18 -0.02 -0.12 -0.04 1.22 0.85 2opyA1 HIS 346 H -0.17 0.63 -0.10 -0.55 8.41 8.22 2opyA1 HIS 346 HA -0.04 -0.01 0.46 -0.75 4.63 4.29 2opyA1 HIS 346 HB2 -0.07 0.12 0.21 -0.04 3.26 3.48 2opyA1 HIS 346 HB3 -0.10 -0.03 0.03 -0.04 3.20 3.05 2opyA1 HIS 346 HD2 -0.17 0.03 -0.07 -0.04 6.97 6.71 2opyA1 HIS 346 HE1 0.02 -0.07 -0.04 -0.04 7.75 7.61 2opyA1 SER 347 H 0.05 0.60 -0.06 -0.55 8.46 8.51 2opyA1 SER 347 HA 0.00 0.01 0.46 -0.75 4.49 4.21 2opyA1 SER 347 HB2 0.00 0.09 0.18 -0.04 3.95 4.18 2opyA1 SER 347 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.87 2opyA1 LEU 348 H -0.01 0.68 -0.15 -0.55 8.37 8.34 2opyA1 LEU 348 HA -0.01 0.00 0.43 -0.75 4.35 4.03 2opyA1 LEU 348 HB2 -0.02 0.19 0.13 -0.04 1.64 1.90 2opyA1 LEU 348 HB3 -0.02 0.07 0.05 -0.04 1.64 1.71 2opyA1 LEU 348 HG -0.01 -0.02 0.02 -0.04 1.64 1.58 2opyA1 LEU 348 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2opyA1 LEU 348 HD23 -0.01 -0.02 0.07 -0.04 0.89 0.89 2opyA1 GLU 349 H 0.01 0.48 -0.24 -0.55 8.60 8.30 2opyA1 GLU 349 HA 0.01 -0.00 0.50 -0.75 4.29 4.04 2opyA1 GLU 349 HB2 0.05 0.20 0.30 -0.04 2.09 2.60 2opyA1 GLU 349 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 2opyA1 GLU 349 HG2 0.02 -0.06 0.05 -0.04 2.34 2.32 2opyA1 GLU 349 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 2opyA1 GLU 350 H 0.02 0.57 -0.02 -0.55 8.60 8.62 2opyA1 GLU 350 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 2opyA1 GLU 350 HB2 -0.01 0.13 0.11 -0.04 2.09 2.28 2opyA1 GLU 350 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.97 2opyA1 GLU 350 HG2 0.00 0.34 0.12 -0.04 2.34 2.76 2opyA1 GLU 350 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.24 2opyA1 CYS 351 H 0.00 0.27 -0.58 -0.55 8.50 7.64 2opyA1 CYS 351 HA -0.00 0.03 0.59 -0.75 4.58 4.44 2opyA1 CYS 351 HB2 -0.00 0.19 0.15 -0.04 2.97 3.27 2opyA1 CYS 351 HB3 -0.00 0.04 0.08 -0.04 2.97 3.05 2opyA1 LEU 352 H 0.00 0.66 0.07 -0.55 8.37 8.55 2opyA1 LEU 352 HA 0.00 -0.03 0.34 -0.75 4.35 3.91 2opyA1 LEU 352 HB2 0.01 0.11 0.22 -0.04 1.64 1.94 2opyA1 LEU 352 HB3 0.00 -0.06 0.00 -0.04 1.64 1.55 2opyA1 LEU 352 HG -0.00 0.18 0.10 -0.04 1.64 1.88 2opyA1 LEU 352 HD13 0.00 -0.03 0.00 -0.04 0.93 0.86 2opyA1 LEU 352 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 2opyA1 VAL 353 H 0.01 0.34 -0.33 -0.55 8.24 7.70 2opyA1 VAL 353 HA 0.01 0.03 0.48 -0.75 4.13 3.89 2opyA1 VAL 353 HB 0.01 -0.04 -0.02 -0.04 2.12 2.03 2opyA1 VAL 353 HG13 0.01 -0.00 0.01 -0.04 0.97 0.95 2opyA1 VAL 353 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 2opyA1 ARG 354 H 0.00 0.30 -0.22 -0.55 8.46 7.99 2opyA1 ARG 354 HA 0.00 -0.02 0.22 -0.75 4.34 3.79 2opyA1 ARG 354 HB2 0.00 0.13 0.20 -0.04 1.90 2.20 2opyA1 ARG 354 HB3 0.00 -0.10 0.10 -0.04 1.80 1.77 2opyA1 ARG 354 HG2 0.00 -0.10 0.06 -0.04 1.67 1.58 2opyA1 ARG 354 HG3 0.00 0.30 0.19 -0.04 1.67 2.12 2opyA1 ARG 354 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 2opyA1 ARG 354 HD3 -0.00 -0.07 0.03 -0.04 3.22 3.14