============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 10 0.840 84.306 61.251 -8.539 -99.200 -91.000 PHE 17 1.000 88.720 56.676 -1.404 -99.200 -91.000 TRP 20 1.040 87.104 51.963 0.378 -99.200 -91.000 TRP6 20 1.020 88.937 52.944 1.495 -99.200 -91.000 TYR 22 0.840 89.783 49.347 4.972 -99.200 -91.000 PHE 34 1.000 85.691 62.936 3.922 -99.200 -91.000 TYR 35 0.840 93.577 63.243 0.131 -99.200 -91.000 PHE 46 1.000 89.001 69.386 -2.413 -99.200 -91.000 HIS 47 0.900 88.468 73.968 0.294 -99.200 -91.000 TRP 55 1.040 85.195 56.556 6.996 -99.200 -91.000 TRP6 55 1.020 83.666 58.255 6.380 -99.200 -91.000 TRP 62 1.040 78.188 65.002 0.137 -99.200 -91.000 TRP6 62 1.020 79.768 66.765 0.203 -99.200 -91.000 HIS 65 0.900 83.817 66.886 4.363 -99.200 -91.000 TRP 68 1.040 82.846 63.046 12.876 -99.200 -91.000 TRP6 68 1.020 82.989 62.930 15.235 -99.200 -91.000 TYR 69 0.840 87.086 66.972 10.365 -99.200 -91.000 TYR 74 0.840 84.197 69.617 -1.751 -99.200 -91.000 HIS 81 0.900 76.308 78.980 6.272 -99.200 -91.000 TYR 83 0.840 74.114 67.992 4.194 -99.200 -91.000 HIS 88 0.900 76.917 69.864 13.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xb0B1 LEU 256 HA -0.03 -0.07 0.19 -0.75 4.35 3.68 1xb0B1 LEU 256 HB2 -0.02 -0.02 -0.02 -0.04 1.64 1.54 1xb0B1 LEU 256 HB3 -0.04 0.07 -0.03 -0.04 1.64 1.60 1xb0B1 LEU 256 HG 0.01 -0.02 0.03 -0.04 1.64 1.61 1xb0B1 LEU 256 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1xb0B1 LEU 256 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.84 1xb0B1 PRO 257 HA -0.61 0.14 0.64 -0.51 4.44 4.10 1xb0B1 PRO 257 HB2 -0.08 0.11 -0.20 -0.04 2.28 2.06 1xb0B1 PRO 257 HB3 -0.74 -0.10 0.02 -0.04 2.02 1.16 1xb0B1 PRO 257 HG2 -0.04 0.00 0.01 -0.04 2.03 1.96 1xb0B1 PRO 257 HG3 0.05 0.01 0.01 -0.04 2.03 2.06 1xb0B1 PRO 257 HD2 -0.08 0.09 0.16 -0.04 3.68 3.81 1xb0B1 PRO 257 HD3 -0.20 0.08 0.11 -0.04 3.65 3.60 1xb0B1 ARG 258 H -0.13 0.49 0.31 -0.55 8.46 8.58 1xb0B1 ARG 258 HA -0.03 0.05 0.38 -0.75 4.34 3.99 1xb0B1 ARG 258 HB2 -0.01 -0.03 -0.10 -0.04 1.90 1.73 1xb0B1 ARG 258 HB3 0.01 -0.06 -0.04 -0.04 1.80 1.67 1xb0B1 ARG 258 HG2 -0.02 0.19 -0.00 -0.04 1.67 1.79 1xb0B1 ARG 258 HG3 -0.01 -0.02 -0.30 -0.04 1.67 1.30 1xb0B1 ARG 258 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.12 1xb0B1 ARG 258 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1xb0B1 ASN 259 H 0.03 0.60 -0.17 -0.55 8.53 8.45 1xb0B1 ASN 259 HA 0.00 0.20 0.86 -0.75 4.76 5.06 1xb0B1 ASN 259 HB2 0.09 0.06 -0.15 -0.04 2.88 2.83 1xb0B1 ASN 259 HB3 0.09 -0.03 0.16 -0.04 2.79 2.96 1xb0B1 ASN 259 HD21 -0.23 0.00 -0.08 -0.04 7.03 6.68 1xb0B1 ASN 259 HD22 -0.06 0.05 -0.08 -0.04 7.74 7.61 1xb0B1 PRO 260 HA 0.05 0.06 0.39 -0.51 4.44 4.43 1xb0B1 PRO 260 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.21 1xb0B1 PRO 260 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 1xb0B1 PRO 260 HG2 -0.02 -0.05 0.04 -0.04 2.03 1.96 1xb0B1 PRO 260 HG3 -0.01 0.08 0.03 -0.04 2.03 2.09 1xb0B1 PRO 260 HD2 -0.01 0.17 0.08 -0.04 3.68 3.88 1xb0B1 PRO 260 HD3 -0.01 0.46 -0.13 -0.04 3.65 3.92 1xb0B1 SER 261 H -0.06 0.17 -0.32 -0.55 8.46 7.70 1xb0B1 SER 261 HA -0.08 0.07 0.41 -0.75 4.49 4.14 1xb0B1 SER 261 HB2 -0.09 0.00 0.09 -0.04 3.95 3.91 1xb0B1 SER 261 HB3 -0.07 0.01 0.06 -0.04 3.93 3.88 1xb0B1 MET 262 H -0.12 0.50 -0.51 -0.55 8.47 7.80 1xb0B1 MET 262 HA -0.25 0.14 0.76 -0.75 4.52 4.41 1xb0B1 MET 262 HB2 -0.20 0.12 0.06 -0.04 2.15 2.10 1xb0B1 MET 262 HB3 -0.27 -0.01 0.09 -0.04 2.03 1.81 1xb0B1 MET 262 HG2 -0.49 -0.09 -0.25 -0.04 2.63 1.76 1xb0B1 MET 262 HG3 -1.65 0.02 -0.09 -0.04 2.56 0.80 1xb0B1 MET 262 HE3 -0.30 0.00 -0.07 -0.04 2.10 1.68 1xb0B1 THR 263 H -0.22 0.41 -0.31 -0.55 8.28 7.62 1xb0B1 THR 263 HA -1.43 0.04 0.39 -0.75 4.39 2.63 1xb0B1 THR 263 HB -0.15 0.00 0.09 -0.04 4.32 4.22 1xb0B1 THR 263 HG23 -0.10 -0.03 -0.04 -0.04 1.22 1.02 1xb0B1 GLY 264 H -0.22 0.10 -0.24 -0.55 8.43 7.52 1xb0B1 GLY 264 HA2 -0.11 0.13 0.59 -0.51 4.01 4.11 1xb0B1 GLY 264 HA3 -0.10 -0.04 0.26 -0.51 4.01 3.62 1xb0B1 TYR 265 H 0.08 0.17 0.17 -0.55 8.29 8.16 1xb0B1 TYR 265 HA -0.08 0.22 0.36 -0.75 4.56 4.30 1xb0B1 TYR 265 HB2 -0.02 0.11 0.13 -0.04 3.06 3.24 1xb0B1 TYR 265 HB3 -0.03 -0.08 0.17 -0.04 2.98 2.99 1xb0B1 TYR 265 HD2 -0.03 0.05 -0.12 -0.04 7.15 7.01 1xb0B1 TYR 265 HE2 -0.05 0.04 -0.02 -0.04 6.85 6.77 1xb0B1 GLU 266 H 0.01 0.10 -0.05 -0.55 8.60 8.12 1xb0B1 GLU 266 HA -0.29 0.07 0.41 -0.75 4.29 3.73 1xb0B1 GLU 266 HB2 -0.04 -0.02 0.05 -0.04 2.09 2.04 1xb0B1 GLU 266 HB3 -0.06 0.06 -0.04 -0.04 1.99 1.91 1xb0B1 GLU 266 HG2 0.01 0.06 0.02 -0.04 2.34 2.38 1xb0B1 GLU 266 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1xb0B1 ALA 267 H -0.11 0.05 -0.33 -0.55 8.40 7.46 1xb0B1 ALA 267 HA -0.10 0.04 0.38 -0.75 4.34 3.90 1xb0B1 ALA 267 HB3 -0.14 0.05 0.08 -0.04 1.41 1.35 1xb0B1 ARG 268 H -0.16 0.36 -0.32 -0.55 8.46 7.79 1xb0B1 ARG 268 HA -0.06 0.05 0.55 -0.75 4.34 4.13 1xb0B1 ARG 268 HB2 -0.08 0.05 0.14 -0.04 1.90 1.96 1xb0B1 ARG 268 HB3 0.12 0.14 0.02 -0.04 1.80 2.04 1xb0B1 ARG 268 HG2 -0.07 -0.13 -0.05 -0.04 1.67 1.38 1xb0B1 ARG 268 HG3 -0.18 0.19 -0.06 -0.04 1.67 1.58 1xb0B1 ARG 268 HD2 0.19 -0.02 -0.53 -0.04 3.22 2.82 1xb0B1 ARG 268 HD3 -0.04 0.06 -0.05 -0.04 3.22 3.15 1xb0B1 LEU 269 H -0.29 0.58 0.05 -0.55 8.37 8.17 1xb0B1 LEU 269 HA -0.10 0.00 0.36 -0.75 4.35 3.87 1xb0B1 LEU 269 HB2 -0.66 0.14 0.16 -0.04 1.64 1.23 1xb0B1 LEU 269 HB3 -0.24 0.03 0.06 -0.04 1.64 1.45 1xb0B1 LEU 269 HG -0.52 -0.02 0.00 -0.04 1.64 1.06 1xb0B1 LEU 269 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.69 1xb0B1 LEU 269 HD23 -0.23 -0.01 -0.05 -0.04 0.89 0.56 1xb0B1 ILE 270 H -0.09 0.56 -0.18 -0.55 8.25 7.99 1xb0B1 ILE 270 HA -0.01 0.01 0.34 -0.75 4.18 3.77 1xb0B1 ILE 270 HB -0.05 0.02 0.10 -0.04 1.89 1.91 1xb0B1 ILE 270 HG12 -0.01 -0.00 0.05 -0.04 1.49 1.48 1xb0B1 ILE 270 HG13 -0.01 -0.04 0.10 -0.04 1.21 1.21 1xb0B1 ILE 270 HG23 -0.06 0.06 -0.10 -0.04 0.93 0.79 1xb0B1 ILE 270 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.80 1xb0B1 THR 271 H -0.02 0.43 -0.48 -0.55 8.28 7.65 1xb0B1 THR 271 HA -0.05 0.06 0.42 -0.75 4.39 4.07 1xb0B1 THR 271 HB -0.14 0.10 0.14 -0.04 4.32 4.37 1xb0B1 THR 271 HG23 -0.08 0.04 0.10 -0.04 1.22 1.23 1xb0B1 PHE 272 H 0.20 0.52 -0.23 -0.55 8.34 8.27 1xb0B1 PHE 272 HA -0.03 0.06 0.60 -0.75 4.62 4.49 1xb0B1 PHE 272 HB2 -0.25 0.15 0.08 -0.04 3.15 3.09 1xb0B1 PHE 272 HB3 -0.38 -0.12 0.07 -0.04 3.06 2.59 1xb0B1 PHE 272 HD2 -1.86 0.12 0.06 -0.04 7.28 5.56 1xb0B1 PHE 272 HE2 -0.64 0.09 -0.15 -0.04 7.38 6.64 1xb0B1 PHE 272 HZ -0.31 -0.00 -0.51 -0.04 7.32 6.46 1xb0B1 GLY 273 H 0.09 0.34 -0.49 -0.55 8.43 7.82 1xb0B1 GLY 273 HA2 0.07 0.04 0.27 -0.51 4.01 3.88 1xb0B1 GLY 273 HA3 0.11 -0.02 0.29 -0.51 4.01 3.88 1xb0B1 THR 274 H 0.12 0.12 0.15 -0.55 8.28 8.12 1xb0B1 THR 274 HA 0.12 0.06 0.69 -0.75 4.39 4.50 1xb0B1 THR 274 HB 0.06 -0.02 0.20 -0.04 4.32 4.53 1xb0B1 THR 274 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.11 1xb0B1 TRP 275 H 0.32 0.13 0.05 -0.55 7.97 7.93 1xb0B1 TRP 275 HA 0.12 0.09 0.61 -0.75 4.62 4.69 1xb0B1 TRP 275 HB2 0.13 0.10 0.06 -0.04 3.23 3.47 1xb0B1 TRP 275 HB3 0.02 -0.06 0.18 -0.04 3.23 3.33 1xb0B1 TRP 275 HD1 -0.03 0.00 -0.04 -0.04 7.22 7.12 1xb0B1 TRP 275 HE1 -0.05 0.14 -0.13 -0.04 10.20 10.12 1xb0B1 TRP 275 HE3 0.25 0.25 0.04 -0.04 7.59 8.09 1xb0B1 TRP 275 HZ2 -0.09 -0.01 -0.07 -0.04 7.44 7.23 1xb0B1 TRP 275 HZ3 0.03 0.04 0.00 -0.04 7.13 7.17 1xb0B1 TRP 275 HH2 -0.09 0.02 -0.15 -0.04 7.19 6.93 1xb0B1 MET 276 H -0.42 0.19 0.16 -0.55 8.47 7.85 1xb0B1 MET 276 HA -0.27 0.19 0.65 -0.75 4.52 4.34 1xb0B1 MET 276 HB2 -0.88 -0.04 0.03 -0.04 2.15 1.22 1xb0B1 MET 276 HB3 -0.40 -0.01 0.15 -0.04 2.03 1.73 1xb0B1 MET 276 HG2 -0.19 0.13 0.05 -0.04 2.63 2.59 1xb0B1 MET 276 HG3 -0.22 -0.03 0.02 -0.04 2.56 2.29 1xb0B1 MET 276 HE3 -0.03 0.02 -0.02 -0.04 2.10 2.03 1xb0B1 TYR 277 H -1.23 0.05 -0.30 -0.55 8.29 6.26 1xb0B1 TYR 277 HA -0.31 0.32 1.09 -0.75 4.56 4.90 1xb0B1 TYR 277 HB2 -1.16 0.05 -0.01 -0.04 3.06 1.89 1xb0B1 TYR 277 HB3 -0.28 -0.14 0.13 -0.04 2.98 2.64 1xb0B1 TYR 277 HD2 -1.22 0.02 -0.03 -0.04 7.15 5.88 1xb0B1 TYR 277 HE2 -0.27 0.08 -0.08 -0.04 6.85 6.54 1xb0B1 SER 278 H 0.12 0.11 0.07 -0.55 8.46 8.21 1xb0B1 SER 278 HA 0.06 0.08 0.28 -0.75 4.49 4.16 1xb0B1 SER 278 HB2 0.21 -0.07 -0.17 -0.04 3.95 3.88 1xb0B1 SER 278 HB3 0.14 -0.08 -0.35 -0.04 3.93 3.60 1xb0B1 VAL 279 H 0.21 0.03 -0.17 -0.55 8.24 7.76 1xb0B1 VAL 279 HA 0.10 0.08 0.62 -0.75 4.13 4.18 1xb0B1 VAL 279 HB -0.21 -0.02 -0.07 -0.04 2.12 1.79 1xb0B1 VAL 279 HG13 -0.15 0.04 -0.11 -0.04 0.97 0.72 1xb0B1 VAL 279 HG23 0.27 -0.02 -0.11 -0.04 0.95 1.04 1xb0B1 ASN 280 H 0.03 0.12 0.17 -0.55 8.53 8.31 1xb0B1 ASN 280 HA 0.04 0.12 0.46 -0.75 4.76 4.62 1xb0B1 ASN 280 HB2 0.01 0.13 0.18 -0.04 2.88 3.16 1xb0B1 ASN 280 HB3 -0.03 -0.03 0.20 -0.04 2.79 2.89 1xb0B1 ASN 280 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 1xb0B1 ASN 280 HD22 0.01 0.10 0.07 -0.04 7.74 7.88 1xb0B1 LYS 281 H -0.15 0.23 0.22 -0.55 8.42 8.17 1xb0B1 LYS 281 HA -1.15 0.10 0.39 -0.75 4.32 2.91 1xb0B1 LYS 281 HB2 -1.27 0.06 0.08 -0.04 1.87 0.70 1xb0B1 LYS 281 HB3 -0.93 0.08 0.14 -0.04 1.79 1.04 1xb0B1 LYS 281 HG2 -0.14 -0.06 0.16 -0.04 1.46 1.37 1xb0B1 LYS 281 HG3 -0.28 -0.03 -0.05 -0.04 1.46 1.07 1xb0B1 LYS 281 HD2 -0.13 0.09 -0.00 -0.04 1.69 1.62 1xb0B1 LYS 281 HD3 0.06 -0.00 0.06 -0.04 1.68 1.75 1xb0B1 LYS 281 HE2 0.02 -0.03 0.05 -0.04 2.99 2.98 1xb0B1 LYS 281 HE3 -0.05 -0.05 0.00 -0.04 2.99 2.85 1xb0B1 GLU 282 H -0.20 0.10 -0.13 -0.55 8.60 7.82 1xb0B1 GLU 282 HA -0.11 0.13 0.47 -0.75 4.29 4.03 1xb0B1 GLU 282 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.04 1xb0B1 GLU 282 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 1xb0B1 GLU 282 HG2 0.04 0.05 0.02 -0.04 2.34 2.40 1xb0B1 GLU 282 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 1xb0B1 GLN 283 H -0.13 0.10 -0.24 -0.55 8.47 7.65 1xb0B1 GLN 283 HA -0.04 0.08 0.41 -0.75 4.36 4.05 1xb0B1 GLN 283 HB2 -0.09 0.13 0.11 -0.04 2.15 2.26 1xb0B1 GLN 283 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 1xb0B1 GLN 283 HG2 0.03 0.03 0.03 -0.04 2.40 2.45 1xb0B1 GLN 283 HG3 -0.01 -0.07 0.03 -0.04 2.39 2.30 1xb0B1 GLN 283 HE21 0.04 0.05 0.04 -0.04 6.97 7.06 1xb0B1 GLN 283 HE22 0.02 -0.04 0.04 -0.04 7.69 7.68 1xb0B1 LEU 284 H -0.35 0.39 -0.23 -0.55 8.37 7.63 1xb0B1 LEU 284 HA -0.13 -0.02 0.32 -0.75 4.35 3.76 1xb0B1 LEU 284 HB2 -0.84 0.09 0.05 -0.04 1.64 0.89 1xb0B1 LEU 284 HB3 -0.23 0.00 -0.17 -0.04 1.64 1.20 1xb0B1 LEU 284 HG -0.53 0.03 -0.15 -0.04 1.64 0.95 1xb0B1 LEU 284 HD13 -0.55 -0.01 -0.22 -0.04 0.93 0.10 1xb0B1 LEU 284 HD23 -1.33 -0.02 -0.12 -0.04 0.89 -0.62 1xb0B1 ALA 285 H -0.38 0.55 -0.16 -0.55 8.40 7.86 1xb0B1 ALA 285 HA 0.06 0.41 0.39 -0.75 4.34 4.44 1xb0B1 ALA 285 HB3 -0.19 -0.00 0.08 -0.04 1.41 1.25 1xb0B1 ARG 286 H 0.05 0.53 -0.17 -0.55 8.46 8.32 1xb0B1 ARG 286 HA 0.16 0.01 0.44 -0.75 4.34 4.20 1xb0B1 ARG 286 HB2 -0.04 0.05 0.12 -0.04 1.90 1.99 1xb0B1 ARG 286 HB3 0.09 -0.04 0.03 -0.04 1.80 1.84 1xb0B1 ARG 286 HG2 -0.19 -0.07 0.05 -0.04 1.67 1.42 1xb0B1 ARG 286 HG3 0.08 0.31 0.07 -0.04 1.67 2.08 1xb0B1 ARG 286 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 1xb0B1 ARG 286 HD3 -0.03 0.00 0.00 -0.04 3.22 3.16 1xb0B1 ALA 287 H -0.28 0.44 -0.37 -0.55 8.40 7.64 1xb0B1 ALA 287 HA -2.21 0.05 0.44 -0.75 4.34 1.87 1xb0B1 ALA 287 HB3 -0.49 -0.01 -0.04 -0.04 1.41 0.84 1xb0B1 GLY 288 H -0.06 0.46 -0.82 -0.55 8.43 7.47 1xb0B1 GLY 288 HA2 0.02 0.09 0.27 -0.51 4.01 3.88 1xb0B1 GLY 288 HA3 -0.06 -0.05 0.58 -0.51 4.01 3.98 1xb0B1 PHE 289 H -0.04 0.41 -0.18 -0.55 8.34 7.98 1xb0B1 PHE 289 HA 0.01 0.25 0.57 -0.75 4.62 4.69 1xb0B1 PHE 289 HB2 -0.03 0.01 -0.21 -0.04 3.15 2.88 1xb0B1 PHE 289 HB3 -0.02 -0.06 -0.21 -0.04 3.06 2.73 1xb0B1 PHE 289 HD2 -0.09 -0.02 -0.36 -0.04 7.28 6.77 1xb0B1 PHE 289 HE2 0.03 0.09 -0.12 -0.04 7.38 7.34 1xb0B1 PHE 289 HZ -0.15 -0.02 -0.11 -0.04 7.32 7.00 1xb0B1 TYR 290 H -0.14 0.42 0.28 -0.55 8.29 8.31 1xb0B1 TYR 290 HA -0.18 0.13 0.65 -0.75 4.56 4.40 1xb0B1 TYR 290 HB2 -0.16 0.06 0.12 -0.04 3.06 3.04 1xb0B1 TYR 290 HB3 -0.03 0.02 -0.08 -0.04 2.98 2.85 1xb0B1 TYR 290 HD2 -0.03 0.13 -0.17 -0.04 7.15 7.04 1xb0B1 TYR 290 HE2 0.01 -0.03 -0.25 -0.04 6.85 6.54 1xb0B1 ALA 291 H -1.15 0.15 0.01 -0.55 8.40 6.86 1xb0B1 ALA 291 HA -0.37 0.18 0.64 -0.75 4.34 4.03 1xb0B1 ALA 291 HB3 -0.65 0.03 -0.04 -0.04 1.41 0.71 1xb0B1 ILE 292 H -0.09 0.40 0.23 -0.55 8.25 8.25 1xb0B1 ILE 292 HA 0.03 0.25 0.86 -0.75 4.18 4.57 1xb0B1 ILE 292 HB -0.00 0.01 0.06 -0.04 1.89 1.92 1xb0B1 ILE 292 HG12 -0.05 0.17 -0.07 -0.04 1.49 1.50 1xb0B1 ILE 292 HG13 -0.02 -0.09 -0.29 -0.04 1.21 0.77 1xb0B1 ILE 292 HG23 -0.12 0.02 -0.16 -0.04 0.93 0.62 1xb0B1 ILE 292 HD13 -0.04 -0.00 -0.12 -0.04 0.88 0.68 1xb0B1 GLY 293 H 0.02 0.07 -0.05 -0.55 8.43 7.92 1xb0B1 GLY 293 HA2 0.06 0.04 0.25 -0.51 4.01 3.86 1xb0B1 GLY 293 HA3 0.03 0.19 0.65 -0.51 4.01 4.36 1xb0B1 GLN 294 H 0.02 0.11 -0.10 -0.55 8.47 7.95 1xb0B1 GLN 294 HA 0.01 0.17 0.83 -0.75 4.36 4.61 1xb0B1 GLN 294 HB2 -0.02 -0.05 0.06 -0.04 2.15 2.11 1xb0B1 GLN 294 HB3 -0.02 -0.02 0.01 -0.04 2.02 1.96 1xb0B1 GLN 294 HG2 -0.00 0.05 -0.06 -0.04 2.40 2.35 1xb0B1 GLN 294 HG3 0.00 0.07 -0.52 -0.04 2.39 1.90 1xb0B1 GLN 294 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1xb0B1 GLN 294 HE22 -0.00 0.10 -0.12 -0.04 7.69 7.62 1xb0B1 GLU 295 H 0.02 0.20 0.04 -0.55 8.60 8.31 1xb0B1 GLU 295 HA 0.01 0.08 0.33 -0.75 4.29 3.96 1xb0B1 GLU 295 HB2 -0.13 0.15 0.08 -0.04 2.09 2.15 1xb0B1 GLU 295 HB3 -0.22 -0.09 0.25 -0.04 1.99 1.88 1xb0B1 GLU 295 HG2 -0.03 0.03 -0.00 -0.04 2.34 2.30 1xb0B1 GLU 295 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1xb0B1 ASP 296 H -0.51 0.09 0.21 -0.55 8.40 7.64 1xb0B1 ASP 296 HA -0.51 0.22 0.72 -0.75 4.63 4.30 1xb0B1 ASP 296 HB2 -0.13 0.01 0.16 -0.04 2.71 2.72 1xb0B1 ASP 296 HB3 -1.45 0.00 0.08 -0.04 2.70 1.29 1xb0B1 LYS 297 H -0.05 0.51 -0.29 -0.55 8.42 8.04 1xb0B1 LYS 297 HA 0.08 0.22 0.68 -0.75 4.32 4.55 1xb0B1 LYS 297 HB2 -0.02 -0.02 0.17 -0.04 1.87 1.96 1xb0B1 LYS 297 HB3 -0.03 0.03 -0.02 -0.04 1.79 1.74 1xb0B1 LYS 297 HG2 -0.04 -0.05 -0.02 -0.04 1.46 1.31 1xb0B1 LYS 297 HG3 -0.05 -0.06 0.10 -0.04 1.46 1.41 1xb0B1 LYS 297 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 1xb0B1 LYS 297 HD3 -0.04 0.02 -0.05 -0.04 1.68 1.58 1xb0B1 LYS 297 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.89 1xb0B1 LYS 297 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1xb0B1 VAL 298 H 0.09 0.62 0.44 -0.55 8.24 8.85 1xb0B1 VAL 298 HA -0.17 0.22 0.92 -0.75 4.13 4.34 1xb0B1 VAL 298 HB -0.04 -0.05 -0.13 -0.04 2.12 1.87 1xb0B1 VAL 298 HG13 -0.08 0.02 -0.37 -0.04 0.97 0.50 1xb0B1 VAL 298 HG23 -0.13 0.02 -0.13 -0.04 0.95 0.67 1xb0B1 GLN 299 H -0.39 0.52 0.29 -0.55 8.47 8.35 1xb0B1 GLN 299 HA -0.01 0.31 0.83 -0.75 4.36 4.74 1xb0B1 GLN 299 HB2 -0.59 -0.00 -0.10 -0.04 2.15 1.42 1xb0B1 GLN 299 HB3 -0.19 0.07 -0.23 -0.04 2.02 1.62 1xb0B1 GLN 299 HG2 -0.09 0.02 -0.16 -0.04 2.40 2.12 1xb0B1 GLN 299 HG3 -0.14 -0.10 -0.42 -0.04 2.39 1.69 1xb0B1 GLN 299 HE21 -0.02 0.00 -0.08 -0.04 6.97 6.83 1xb0B1 GLN 299 HE22 -0.07 -0.06 -0.14 -0.04 7.69 7.37 1xb0B1 CYS 300 H -0.01 0.48 0.01 -0.55 8.50 8.43 1xb0B1 CYS 300 HA -0.13 0.34 0.48 -0.75 4.58 4.52 1xb0B1 CYS 300 HB2 -0.39 0.16 0.06 -0.04 2.97 2.76 1xb0B1 CYS 300 HB3 -0.11 -0.23 0.15 -0.04 2.97 2.74 1xb0B1 PHE 301 H 0.28 0.68 0.31 -0.55 8.34 9.05 1xb0B1 PHE 301 HA 0.26 0.08 0.33 -0.75 4.62 4.54 1xb0B1 PHE 301 HB2 -0.06 0.02 -0.03 -0.04 3.15 3.04 1xb0B1 PHE 301 HB3 0.05 0.17 0.11 -0.04 3.06 3.35 1xb0B1 PHE 301 HD2 -0.18 0.10 -0.11 -0.04 7.28 7.05 1xb0B1 PHE 301 HE2 -0.84 -0.01 -0.02 -0.04 7.38 6.47 1xb0B1 PHE 301 HZ -0.15 -0.01 0.01 -0.04 7.32 7.13 1xb0B1 HIS 302 H -0.71 0.03 -0.22 -0.55 8.41 6.96 1xb0B1 HIS 302 HA -0.43 0.12 0.78 -0.75 4.63 4.35 1xb0B1 HIS 302 HB2 -1.47 0.09 0.08 -0.04 3.26 1.92 1xb0B1 HIS 302 HB3 -0.34 -0.17 0.15 -0.04 3.20 2.80 1xb0B1 HIS 302 HD2 -0.08 0.04 -0.35 -0.04 6.97 6.54 1xb0B1 HIS 302 HE1 0.06 0.07 -0.09 -0.04 7.75 7.75 1xb0B1 CYS 303 H -0.02 0.04 0.09 -0.55 8.50 8.06 1xb0B1 CYS 303 HA 0.06 0.27 0.66 -0.75 4.58 4.81 1xb0B1 CYS 303 HB2 0.04 0.13 0.12 -0.04 2.97 3.22 1xb0B1 CYS 303 HB3 0.08 -0.15 0.15 -0.04 2.97 3.01 1xb0B1 GLY 304 H -0.06 0.18 -0.30 -0.55 8.43 7.70 1xb0B1 GLY 304 HA2 -0.03 0.17 0.23 -0.51 4.01 3.87 1xb0B1 GLY 304 HA3 -0.04 0.13 0.42 -0.51 4.01 4.01 1xb0B1 GLY 305 H -0.25 -0.11 -0.42 -0.55 8.43 7.11 1xb0B1 GLY 305 HA2 -0.55 0.10 0.40 -0.51 4.01 3.45 1xb0B1 GLY 305 HA3 -1.38 0.02 0.25 -0.51 4.01 2.38 1xb0B1 GLY 306 H -0.09 0.14 0.24 -0.55 8.43 8.17 1xb0B1 GLY 306 HA2 -0.03 0.27 1.01 -0.51 4.01 4.75 1xb0B1 GLY 306 HA3 -0.04 -0.01 0.34 -0.51 4.01 3.79 1xb0B1 LEU 307 H -0.02 0.70 0.37 -0.55 8.37 8.87 1xb0B1 LEU 307 HA -0.26 0.15 0.82 -0.75 4.35 4.31 1xb0B1 LEU 307 HB2 -0.14 -0.00 -0.13 -0.04 1.64 1.32 1xb0B1 LEU 307 HB3 -0.37 -0.05 -0.14 -0.04 1.64 1.04 1xb0B1 LEU 307 HG -0.74 -0.01 -0.07 -0.04 1.64 0.78 1xb0B1 LEU 307 HD13 -0.22 0.02 -0.07 -0.04 0.93 0.61 1xb0B1 LEU 307 HD23 0.00 -0.00 -0.25 -0.04 0.89 0.60 1xb0B1 ALA 308 H -0.37 0.31 0.15 -0.55 8.40 7.94 1xb0B1 ALA 308 HA 0.06 0.18 0.67 -0.75 4.34 4.50 1xb0B1 ALA 308 HB3 -0.09 0.00 -0.06 -0.04 1.41 1.22 1xb0B1 ASN 309 H -0.01 0.06 0.09 -0.55 8.53 8.12 1xb0B1 ASN 309 HA -0.00 0.01 0.33 -0.75 4.76 4.35 1xb0B1 ASN 309 HB2 -0.15 0.24 0.02 -0.04 2.88 2.95 1xb0B1 ASN 309 HB3 -0.06 0.02 0.17 -0.04 2.79 2.88 1xb0B1 ASN 309 HD21 -0.07 0.00 -0.06 -0.04 7.03 6.86 1xb0B1 ASN 309 HD22 -0.10 0.06 -0.07 -0.04 7.74 7.58 1xb0B1 TRP 310 H 0.36 -0.01 -0.08 -0.55 7.97 7.69 1xb0B1 TRP 310 HA 0.02 0.12 0.38 -0.75 4.62 4.39 1xb0B1 TRP 310 HB2 0.08 -0.12 0.03 -0.04 3.23 3.18 1xb0B1 TRP 310 HB3 0.08 0.05 -0.06 -0.04 3.23 3.25 1xb0B1 TRP 310 HD1 -0.02 -0.07 -0.08 -0.04 7.22 7.01 1xb0B1 TRP 310 HE1 -0.17 0.17 -0.18 -0.04 10.20 9.98 1xb0B1 TRP 310 HE3 0.06 0.00 -0.14 -0.04 7.59 7.48 1xb0B1 TRP 310 HZ2 -0.89 0.04 -0.15 -0.04 7.44 6.39 1xb0B1 TRP 310 HZ3 0.08 -0.08 -0.32 -0.04 7.13 6.77 1xb0B1 TRP 310 HH2 -0.19 0.05 -0.09 -0.04 7.19 6.93 1xb0B1 LYS 311 H 0.22 0.12 0.15 -0.55 8.42 8.36 1xb0B1 LYS 311 HA 0.13 0.20 0.83 -0.75 4.32 4.72 1xb0B1 LYS 311 HB2 0.11 -0.05 0.06 -0.04 1.87 1.95 1xb0B1 LYS 311 HB3 0.09 0.08 0.08 -0.04 1.79 1.99 1xb0B1 LYS 311 HG2 0.06 0.02 -0.04 -0.04 1.46 1.45 1xb0B1 LYS 311 HG3 0.05 0.08 -0.06 -0.04 1.46 1.49 1xb0B1 LYS 311 HD2 0.05 -0.02 0.01 -0.04 1.69 1.68 1xb0B1 LYS 311 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 1xb0B1 LYS 311 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 1xb0B1 LYS 311 HE3 0.02 0.05 0.01 -0.04 2.99 3.02 1xb0B1 PRO 312 HA 0.11 0.01 0.37 -0.51 4.44 4.42 1xb0B1 PRO 312 HB2 0.06 0.04 0.05 -0.04 2.28 2.40 1xb0B1 PRO 312 HB3 0.06 0.06 0.08 -0.04 2.02 2.18 1xb0B1 PRO 312 HG2 0.05 0.06 0.08 -0.04 2.03 2.19 1xb0B1 PRO 312 HG3 0.07 0.03 0.08 -0.04 2.03 2.17 1xb0B1 PRO 312 HD2 0.07 0.13 0.20 -0.04 3.68 4.03 1xb0B1 PRO 312 HD3 0.09 0.16 0.24 -0.04 3.65 4.10 1xb0B1 LYS 313 H 0.10 0.13 0.14 -0.55 8.42 8.24 1xb0B1 LYS 313 HA 0.09 -0.01 0.34 -0.75 4.32 3.99 1xb0B1 LYS 313 HB2 0.07 -0.06 -0.23 -0.04 1.87 1.61 1xb0B1 LYS 313 HB3 0.08 0.24 0.09 -0.04 1.79 2.16 1xb0B1 LYS 313 HG2 0.08 -0.01 0.12 -0.04 1.46 1.60 1xb0B1 LYS 313 HG3 0.07 -0.03 0.09 -0.04 1.46 1.54 1xb0B1 LYS 313 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 1xb0B1 LYS 313 HD3 0.05 0.03 -0.02 -0.04 1.68 1.70 1xb0B1 LYS 313 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1xb0B1 LYS 313 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 1xb0B1 GLU 314 H 0.19 0.30 -0.43 -0.55 8.60 8.11 1xb0B1 GLU 314 HA 0.17 0.08 0.42 -0.75 4.29 4.21 1xb0B1 GLU 314 HB2 0.42 0.02 0.03 -0.04 2.09 2.51 1xb0B1 GLU 314 HB3 0.36 -0.04 -0.08 -0.04 1.99 2.18 1xb0B1 GLU 314 HG2 0.14 0.04 -0.03 -0.04 2.34 2.45 1xb0B1 GLU 314 HG3 0.17 0.10 -0.10 -0.04 2.34 2.47 1xb0B1 ASP 315 H 0.22 0.16 0.13 -0.55 8.40 8.37 1xb0B1 ASP 315 HA 0.22 0.23 0.78 -0.75 4.63 5.10 1xb0B1 ASP 315 HB2 0.18 0.16 0.08 -0.04 2.71 3.08 1xb0B1 ASP 315 HB3 0.23 -0.03 0.22 -0.04 2.70 3.07 1xb0B1 PRO 316 HA 0.71 0.06 0.30 -0.51 4.44 5.00 1xb0B1 PRO 316 HB2 -0.01 0.10 -0.08 -0.04 2.28 2.25 1xb0B1 PRO 316 HB3 0.10 0.07 -0.06 -0.04 2.02 2.09 1xb0B1 PRO 316 HG2 -0.10 -0.05 -0.28 -0.04 2.03 1.55 1xb0B1 PRO 316 HG3 -0.20 0.05 -0.10 -0.04 2.03 1.73 1xb0B1 PRO 316 HD2 0.13 0.08 0.15 -0.04 3.68 4.00 1xb0B1 PRO 316 HD3 0.15 0.45 0.24 -0.04 3.65 4.44 1xb0B1 TRP 317 H 0.40 0.13 -0.21 -0.55 7.97 7.74 1xb0B1 TRP 317 HA 0.33 0.15 0.46 -0.75 4.62 4.80 1xb0B1 TRP 317 HB2 0.16 -0.06 0.05 -0.04 3.23 3.35 1xb0B1 TRP 317 HB3 0.13 0.06 -0.09 -0.04 3.23 3.29 1xb0B1 TRP 317 HD1 0.02 -0.03 -0.02 -0.04 7.22 7.15 1xb0B1 TRP 317 HE1 -0.02 0.02 -0.10 -0.04 10.20 10.06 1xb0B1 TRP 317 HE3 0.07 -0.07 0.08 -0.04 7.59 7.63 1xb0B1 TRP 317 HZ2 -0.05 0.07 -0.04 -0.04 7.44 7.38 1xb0B1 TRP 317 HZ3 -0.26 -0.10 -0.04 -0.04 7.13 6.70 1xb0B1 TRP 317 HH2 -0.58 0.01 -0.10 -0.04 7.19 6.48 1xb0B1 GLU 318 H 0.47 0.07 -0.25 -0.55 8.60 8.35 1xb0B1 GLU 318 HA 0.29 0.10 0.41 -0.75 4.29 4.34 1xb0B1 GLU 318 HB2 0.25 -0.04 0.11 -0.04 2.09 2.37 1xb0B1 GLU 318 HB3 0.23 0.08 0.18 -0.04 1.99 2.44 1xb0B1 GLU 318 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 1xb0B1 GLU 318 HG3 0.06 0.01 0.03 -0.04 2.34 2.39 1xb0B1 GLN 319 H 0.39 0.50 -0.09 -0.55 8.47 8.72 1xb0B1 GLN 319 HA 0.14 0.07 0.41 -0.75 4.36 4.23 1xb0B1 GLN 319 HB2 0.41 0.04 -0.00 -0.04 2.15 2.55 1xb0B1 GLN 319 HB3 0.08 0.01 -0.07 -0.04 2.02 2.00 1xb0B1 GLN 319 HG2 0.22 -0.02 -0.06 -0.04 2.40 2.51 1xb0B1 GLN 319 HG3 -0.05 -0.05 -0.12 -0.04 2.39 2.13 1xb0B1 GLN 319 HE21 0.05 0.05 -0.04 -0.04 6.97 7.00 1xb0B1 GLN 319 HE22 0.08 -0.05 -0.08 -0.04 7.69 7.60 1xb0B1 HIS 320 H 0.66 0.42 -0.33 -0.55 8.41 8.61 1xb0B1 HIS 320 HA 0.69 -0.01 0.36 -0.75 4.63 4.93 1xb0B1 HIS 320 HB2 0.60 0.22 0.18 -0.04 3.26 4.23 1xb0B1 HIS 320 HB3 0.57 0.08 0.13 -0.04 3.20 3.94 1xb0B1 HIS 320 HD2 0.47 -0.01 0.07 -0.04 6.97 7.45 1xb0B1 HIS 320 HE1 -0.16 -0.06 0.07 -0.04 7.75 7.55 1xb0B1 ALA 321 H 0.47 0.48 -0.22 -0.55 8.40 8.58 1xb0B1 ALA 321 HA 0.28 0.02 0.24 -0.75 4.34 4.12 1xb0B1 ALA 321 HB3 0.23 0.00 0.04 -0.04 1.41 1.64 1xb0B1 LYS 322 H 0.05 0.43 -0.20 -0.55 8.42 8.14 1xb0B1 LYS 322 HA -0.46 0.07 0.39 -0.75 4.32 3.57 1xb0B1 LYS 322 HB2 -0.37 0.01 0.08 -0.04 1.87 1.55 1xb0B1 LYS 322 HB3 -0.46 -0.04 0.16 -0.04 1.79 1.40 1xb0B1 LYS 322 HG2 -1.37 0.03 -0.34 -0.04 1.46 -0.26 1xb0B1 LYS 322 HG3 -0.64 0.02 -0.02 -0.04 1.46 0.77 1xb0B1 LYS 322 HD2 -0.44 -0.01 -0.03 -0.04 1.69 1.17 1xb0B1 LYS 322 HD3 -0.84 -0.05 -0.03 -0.04 1.68 0.72 1xb0B1 LYS 322 HE2 -1.65 0.00 -0.06 -0.04 2.99 1.24 1xb0B1 LYS 322 HE3 -0.59 0.02 -0.03 -0.04 2.99 2.35 1xb0B1 TRP 323 H 0.06 0.47 -0.10 -0.55 7.97 7.85 1xb0B1 TRP 323 HA -0.17 0.12 0.64 -0.75 4.62 4.45 1xb0B1 TRP 323 HB2 -0.33 0.05 0.07 -0.04 3.23 2.98 1xb0B1 TRP 323 HB3 -0.77 -0.05 0.02 -0.04 3.23 2.39 1xb0B1 TRP 323 HD1 -0.13 0.10 0.04 -0.04 7.22 7.19 1xb0B1 TRP 323 HE1 -0.21 -0.06 -0.01 -0.04 10.20 9.88 1xb0B1 TRP 323 HE3 -0.18 0.03 0.04 -0.04 7.59 7.44 1xb0B1 TRP 323 HZ2 -0.12 -0.03 -0.01 -0.04 7.44 7.24 1xb0B1 TRP 323 HZ3 -0.08 -0.01 -0.00 -0.04 7.13 7.00 1xb0B1 TRP 323 HH2 -0.07 -0.02 -0.01 -0.04 7.19 7.04 1xb0B1 TYR 324 H 0.34 0.56 -0.13 -0.55 8.29 8.52 1xb0B1 TYR 324 HA 0.22 0.19 0.95 -0.75 4.56 5.16 1xb0B1 TYR 324 HB2 0.47 0.07 0.20 -0.04 3.06 3.77 1xb0B1 TYR 324 HB3 0.25 -0.17 0.16 -0.04 2.98 3.18 1xb0B1 TYR 324 HD2 0.26 0.02 -0.03 -0.04 7.15 7.36 1xb0B1 TYR 324 HE2 0.07 0.05 -0.16 -0.04 6.85 6.77 1xb0B1 PRO 325 HA 0.15 0.02 0.44 -0.51 4.44 4.55 1xb0B1 PRO 325 HB2 -0.06 -0.13 0.08 -0.04 2.28 2.13 1xb0B1 PRO 325 HB3 0.04 0.21 0.15 -0.04 2.02 2.37 1xb0B1 PRO 325 HG2 0.02 -0.10 0.01 -0.04 2.03 1.92 1xb0B1 PRO 325 HG3 -0.11 0.14 0.07 -0.04 2.03 2.08 1xb0B1 PRO 325 HD2 0.12 0.16 -0.12 -0.04 3.68 3.81 1xb0B1 PRO 325 HD3 0.14 0.34 -0.43 -0.04 3.65 3.66 1xb0B1 GLY 326 H 0.16 0.11 -0.47 -0.55 8.43 7.69 1xb0B1 GLY 326 HA2 0.05 0.09 0.49 -0.51 4.01 4.13 1xb0B1 GLY 326 HA3 0.09 0.01 0.23 -0.51 4.01 3.83 1xb0B1 CYS 327 H 0.15 0.54 -0.28 -0.55 8.50 8.36 1xb0B1 CYS 327 HA 0.06 0.03 0.43 -0.75 4.58 4.35 1xb0B1 CYS 327 HB2 0.23 0.08 0.16 -0.04 2.97 3.39 1xb0B1 CYS 327 HB3 0.05 0.15 0.15 -0.04 2.97 3.28 1xb0B1 LYS 328 H -0.09 0.20 0.19 -0.55 8.42 8.17 1xb0B1 LYS 328 HA -0.11 0.13 0.43 -0.75 4.32 4.02 1xb0B1 LYS 328 HB2 -0.46 -0.03 0.06 -0.04 1.87 1.40 1xb0B1 LYS 328 HB3 -0.13 0.02 0.03 -0.04 1.79 1.66 1xb0B1 LYS 328 HG2 0.01 0.04 0.10 -0.04 1.46 1.57 1xb0B1 LYS 328 HG3 0.07 0.09 0.02 -0.04 1.46 1.60 1xb0B1 LYS 328 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1xb0B1 LYS 328 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.57 1xb0B1 LYS 328 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1xb0B1 LYS 328 HE3 0.03 0.07 0.01 -0.04 2.99 3.06 1xb0B1 TYR 329 H -0.37 0.03 -0.10 -0.55 8.29 7.30 1xb0B1 TYR 329 HA -0.18 0.14 0.42 -0.75 4.56 4.18 1xb0B1 TYR 329 HB2 -0.35 0.00 0.08 -0.04 3.06 2.76 1xb0B1 TYR 329 HB3 -0.17 -0.09 0.08 -0.04 2.98 2.76 1xb0B1 TYR 329 HD2 0.21 -0.01 -0.06 -0.04 7.15 7.25 1xb0B1 TYR 329 HE2 0.18 0.04 -0.24 -0.04 6.85 6.79 1xb0B1 LEU 330 H -0.06 0.03 -0.27 -0.55 8.37 7.51 1xb0B1 LEU 330 HA -0.09 0.06 0.38 -0.75 4.35 3.95 1xb0B1 LEU 330 HB2 -0.28 -0.01 0.02 -0.04 1.64 1.33 1xb0B1 LEU 330 HB3 -0.08 0.18 0.05 -0.04 1.64 1.76 1xb0B1 LEU 330 HG -0.03 -0.01 -0.32 -0.04 1.64 1.24 1xb0B1 LEU 330 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 1xb0B1 LEU 330 HD23 0.12 0.04 -0.13 -0.04 0.89 0.88 1xb0B1 LEU 331 H -0.14 0.47 -0.26 -0.55 8.37 7.90 1xb0B1 LEU 331 HA -0.21 -0.02 0.28 -0.75 4.35 3.64 1xb0B1 LEU 331 HB2 -0.19 0.08 0.01 -0.04 1.64 1.50 1xb0B1 LEU 331 HB3 -0.15 0.08 0.13 -0.04 1.64 1.66 1xb0B1 LEU 331 HG -0.16 0.04 -0.32 -0.04 1.64 1.16 1xb0B1 LEU 331 HD13 -0.56 -0.04 -0.05 -0.04 0.93 0.24 1xb0B1 LEU 331 HD23 -0.12 0.00 -0.07 -0.04 0.89 0.67 1xb0B1 GLU 332 H -0.16 0.59 -0.09 -0.55 8.60 8.39 1xb0B1 GLU 332 HA -0.11 0.01 0.39 -0.75 4.29 3.82 1xb0B1 GLU 332 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.00 1xb0B1 GLU 332 HB3 -0.05 -0.04 0.10 -0.04 1.99 1.96 1xb0B1 GLU 332 HG2 -0.13 0.23 0.38 -0.04 2.34 2.79 1xb0B1 GLU 332 HG3 -0.11 0.04 0.08 -0.04 2.34 2.31 1xb0B1 GLU 333 H -0.34 0.50 -0.19 -0.55 8.60 8.02 1xb0B1 GLU 333 HA -0.23 0.09 0.65 -0.75 4.29 4.04 1xb0B1 GLU 333 HB2 -0.61 0.02 0.13 -0.04 2.09 1.59 1xb0B1 GLU 333 HB3 -0.42 -0.06 0.01 -0.04 1.99 1.48 1xb0B1 GLU 333 HG2 -0.72 0.09 0.05 -0.04 2.34 1.72 1xb0B1 GLU 333 HG3 -0.42 -0.01 0.00 -0.04 2.34 1.87 1xb0B1 LYS 334 H -0.48 0.65 0.10 -0.55 8.42 8.14 1xb0B1 LYS 334 HA -0.55 0.14 0.87 -0.75 4.32 4.02 1xb0B1 LYS 334 HB2 -0.41 0.09 0.04 -0.04 1.87 1.55 1xb0B1 LYS 334 HB3 -0.96 -0.11 0.05 -0.04 1.79 0.73 1xb0B1 LYS 334 HG2 -1.40 0.03 0.04 -0.04 1.46 0.09 1xb0B1 LYS 334 HG3 -1.28 -0.05 -0.01 -0.04 1.46 0.08 1xb0B1 LYS 334 HD2 -1.21 0.11 -0.27 -0.04 1.69 0.28 1xb0B1 LYS 334 HD3 -3.27 -0.03 -0.08 -0.04 1.68 -1.75 1xb0B1 LYS 334 HE2 -1.90 -0.06 -0.05 -0.04 2.99 0.95 1xb0B1 LYS 334 HE3 -1.34 0.02 0.02 -0.04 2.99 1.64 1xb0B1 GLY 335 H -0.23 0.41 0.10 -0.55 8.43 8.17 1xb0B1 GLY 335 HA2 -0.14 0.16 0.40 -0.51 4.01 3.93 1xb0B1 GLY 335 HA3 -0.08 0.07 0.58 -0.51 4.01 4.07 1xb0B1 HIS 336 H 0.02 0.18 0.15 -0.55 8.41 8.22 1xb0B1 HIS 336 HA 0.00 0.11 0.40 -0.75 4.63 4.39 1xb0B1 HIS 336 HB2 -0.01 -0.02 0.14 -0.04 3.26 3.33 1xb0B1 HIS 336 HB3 -0.01 0.04 -0.06 -0.04 3.20 3.13 1xb0B1 HIS 336 HD2 -0.02 0.01 0.00 -0.04 6.97 6.92 1xb0B1 HIS 336 HE1 -0.01 0.01 -0.20 -0.04 7.75 7.50 1xb0B1 GLU 337 H 0.08 0.12 -0.07 -0.55 8.60 8.18 1xb0B1 GLU 337 HA 0.04 0.10 0.44 -0.75 4.29 4.12 1xb0B1 GLU 337 HB2 0.03 0.04 0.03 -0.04 2.09 2.16 1xb0B1 GLU 337 HB3 0.02 0.04 0.04 -0.04 1.99 2.04 1xb0B1 GLU 337 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 1xb0B1 GLU 337 HG3 0.03 -0.04 0.08 -0.04 2.34 2.38 1xb0B1 TYR 338 H 0.11 0.21 -0.26 -0.55 8.29 7.80 1xb0B1 TYR 338 HA -0.04 0.03 0.37 -0.75 4.56 4.16 1xb0B1 TYR 338 HB2 -0.12 0.07 0.08 -0.04 3.06 3.04 1xb0B1 TYR 338 HB3 -0.13 0.15 -0.08 -0.04 2.98 2.88 1xb0B1 TYR 338 HD2 -0.10 0.02 -0.12 -0.04 7.15 6.91 1xb0B1 TYR 338 HE2 0.02 0.02 -0.10 -0.04 6.85 6.75 1xb0B1 ILE 339 H 0.11 0.39 -0.22 -0.55 8.25 7.97 1xb0B1 ILE 339 HA 0.00 0.02 0.32 -0.75 4.18 3.77 1xb0B1 ILE 339 HB 0.06 0.05 0.09 -0.04 1.89 2.06 1xb0B1 ILE 339 HG12 0.14 -0.05 -0.05 -0.04 1.49 1.49 1xb0B1 ILE 339 HG13 0.09 0.15 -0.02 -0.04 1.21 1.39 1xb0B1 ILE 339 HG23 0.12 0.02 -0.03 -0.04 0.93 1.00 1xb0B1 ILE 339 HD13 -0.07 -0.00 -0.15 -0.04 0.88 0.62 1xb0B1 ASN 340 H 0.04 0.53 -0.17 -0.55 8.53 8.39 1xb0B1 ASN 340 HA 0.05 -0.01 0.30 -0.75 4.76 4.35 1xb0B1 ASN 340 HB2 0.02 0.02 0.18 -0.04 2.88 3.06 1xb0B1 ASN 340 HB3 0.01 0.36 -0.06 -0.04 2.79 3.05 1xb0B1 ASN 340 HD21 0.04 -0.06 -0.09 -0.04 7.03 6.89 1xb0B1 ASN 340 HD22 0.05 -0.06 -0.24 -0.04 7.74 7.46 1xb0B1 ASN 341 H -0.06 0.61 -0.13 -0.55 8.53 8.40 1xb0B1 ASN 341 HA -0.05 0.01 0.45 -0.75 4.76 4.40 1xb0B1 ASN 341 HB2 -0.17 0.10 0.17 -0.04 2.88 2.94 1xb0B1 ASN 341 HB3 -0.10 -0.07 0.03 -0.04 2.79 2.61 1xb0B1 ASN 341 HD21 -0.01 -0.10 -0.08 -0.04 7.03 6.80 1xb0B1 ASN 341 HD22 -0.03 -0.05 -0.08 -0.04 7.74 7.54 1xb0B1 ILE 342 H -0.25 0.51 -0.17 -0.55 8.25 7.79 1xb0B1 ILE 342 HA -0.24 -0.04 0.40 -0.75 4.18 3.55 1xb0B1 ILE 342 HB -0.24 0.22 0.09 -0.04 1.89 1.91 1xb0B1 ILE 342 HG12 -0.79 0.29 0.06 -0.04 1.49 1.01 1xb0B1 ILE 342 HG13 -0.42 -0.08 -0.03 -0.04 1.21 0.64 1xb0B1 ILE 342 HG23 -0.38 -0.02 -0.13 -0.04 0.93 0.35 1xb0B1 ILE 342 HD13 -0.31 -0.04 0.01 -0.04 0.88 0.49 1xb0B1 HIS 343 H 0.00 0.37 -0.34 -0.55 8.41 7.89 1xb0B1 HIS 343 HA -0.10 0.10 0.63 -0.75 4.63 4.51 1xb0B1 HIS 343 HB2 -0.06 -0.00 0.05 -0.04 3.26 3.21 1xb0B1 HIS 343 HB3 -0.06 -0.08 0.12 -0.04 3.20 3.14 1xb0B1 HIS 343 HD2 -0.06 0.23 0.01 -0.04 6.97 7.11 1xb0B1 HIS 343 HE1 -0.15 0.27 0.15 -0.04 7.75 7.97 1xb0B1 LEU 344 H -0.06 0.46 -0.63 -0.55 8.37 7.59 1xb0B1 LEU 344 HA -0.03 0.00 0.36 -0.75 4.35 3.92 1xb0B1 LEU 344 HB2 -0.03 0.06 0.02 -0.04 1.64 1.66 1xb0B1 LEU 344 HB3 -0.03 -0.10 0.17 -0.04 1.64 1.65 1xb0B1 LEU 344 HG -0.07 0.09 -0.18 -0.04 1.64 1.43 1xb0B1 LEU 344 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.80 1xb0B1 LEU 344 HD23 -0.06 0.05 0.07 -0.04 0.89 0.92 1xb0B1 THR 345 H 0.00 0.61 -0.09 -0.55 8.28 8.25 1xb0B1 THR 345 HA -0.01 0.10 0.63 -0.75 4.39 4.36 1xb0B1 THR 345 HB -0.01 -0.16 0.16 -0.04 4.32 4.27 1xb0B1 THR 345 HG23 0.00 0.11 -0.17 -0.04 1.22 1.13 1xb0B1 ARG 346 H -0.01 0.31 0.19 -0.55 8.46 8.39 1xb0B1 ARG 346 HA -0.01 0.09 0.60 -0.75 4.34 4.27 1xb0B1 ARG 346 HB2 -0.01 -0.03 -0.04 -0.04 1.90 1.78 1xb0B1 ARG 346 HB3 -0.02 0.01 0.03 -0.04 1.80 1.77 1xb0B1 ARG 346 HG2 -0.01 0.02 0.01 -0.04 1.67 1.66 1xb0B1 ARG 346 HG3 -0.01 0.03 -0.63 -0.04 1.67 1.02 1xb0B1 ARG 346 HD2 -0.01 -0.02 -0.10 -0.04 3.22 3.05 1xb0B1 ARG 346 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.09 1xb0B1 SER 347 H -0.03 0.24 0.14 -0.55 8.46 8.27 1xb0B1 SER 347 HA -0.03 0.14 0.68 -0.75 4.49 4.52 1xb0B1 SER 347 HB2 -0.05 0.10 -0.05 -0.04 3.95 3.91 1xb0B1 SER 347 HB3 -0.05 -0.12 0.11 -0.04 3.93 3.84 1xb0B1 LEU 348 H -0.05 0.11 0.13 -0.55 8.37 8.01 1xb0B1 LEU 348 HA -0.06 0.12 0.46 -0.75 4.35 4.12 1xb0B1 LEU 348 HB2 -0.06 -0.07 -0.06 -0.04 1.64 1.41 1xb0B1 LEU 348 HB3 -0.05 0.03 0.08 -0.04 1.64 1.67 1xb0B1 LEU 348 HG -0.04 -0.01 0.09 -0.04 1.64 1.64 1xb0B1 LEU 348 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 1xb0B1 LEU 348 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1xb0B1 GLU 349 H -0.08 0.16 0.12 -0.55 8.60 8.26 1xb0B1 GLU 349 HA -0.23 0.14 0.47 -0.75 4.29 3.91 1xb0B1 GLU 349 HB2 -0.06 -0.01 0.15 -0.04 2.09 2.13 1xb0B1 GLU 349 HB3 -0.06 0.03 0.24 -0.04 1.99 2.15 1xb0B1 GLU 349 HG2 -0.04 0.01 0.07 -0.04 2.34 2.34 1xb0B1 GLU 349 HG3 -0.06 0.01 0.07 -0.04 2.34 2.31 1xb0B1 GLY 350 H -0.13 0.10 -1.03 -0.55 8.43 6.81 1xb0B1 GLY 350 HA2 -0.05 0.14 0.44 -0.51 4.01 4.03 1xb0B1 GLY 350 HA3 -0.04 0.01 0.27 -0.51 4.01 3.74 1xb0B1 ALA 351 H -0.17 0.40 0.04 -0.55 8.40 8.12 1xb0B1 ALA 351 HA -0.00 0.17 0.92 -0.75 4.34 4.68 1xb0B1 ALA 351 HB3 -0.04 0.01 0.00 -0.04 1.41 1.34 1xb0B1 LEU 352 H 0.03 0.14 0.10 -0.55 8.37 8.08 1xb0B1 LEU 352 HA 0.10 0.13 0.53 -0.75 4.35 4.35 1xb0B1 LEU 352 HB2 0.03 -0.03 0.04 -0.04 1.64 1.63 1xb0B1 LEU 352 HB3 0.03 0.07 -0.18 -0.04 1.64 1.52 1xb0B1 LEU 352 HG 0.05 0.09 -0.04 -0.04 1.64 1.70 1xb0B1 LEU 352 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 1xb0B1 LEU 352 HD23 0.04 0.00 -0.03 -0.04 0.89 0.87 1xb0B1 VAL 353 H -0.00 0.23 0.02 -0.55 8.24 7.94 1xb0B1 VAL 353 HA -0.06 0.03 0.56 -0.75 4.13 3.90 1xb0B1 VAL 353 HB -0.25 0.06 0.15 -0.04 2.12 2.05 1xb0B1 VAL 353 HG13 -0.30 0.02 -0.08 -0.04 0.97 0.57 1xb0B1 VAL 353 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 1xb0B1 GLN 354 H -0.04 0.19 0.14 -0.55 8.47 8.21 1xb0B1 GLN 354 HA -0.05 0.29 0.87 -0.75 4.36 4.71 1xb0B1 GLN 354 HB2 -0.00 0.01 0.07 -0.04 2.15 2.19 1xb0B1 GLN 354 HB3 0.00 0.02 -0.09 -0.04 2.02 1.91 1xb0B1 GLN 354 HG2 -0.01 0.05 -0.33 -0.04 2.40 2.08 1xb0B1 GLN 354 HG3 -0.01 0.00 -0.03 -0.04 2.39 2.31 1xb0B1 GLN 354 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1xb0B1 GLN 354 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1xb0B1 THR 355 H -0.05 -0.00 0.07 -0.55 8.28 7.75 1xb0B1 THR 355 HA -0.02 0.29 1.03 -0.75 4.39 4.94 1xb0B1 THR 355 HB -0.02 0.02 0.12 -0.04 4.32 4.40 1xb0B1 THR 355 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1xb0B1 THR 356 H -0.08 0.13 -0.14 -0.55 8.28 7.64 1xb0B1 THR 356 HA -0.02 0.22 0.51 -0.75 4.39 4.35 1xb0B1 THR 356 HB -0.02 0.05 -0.20 -0.04 4.32 4.11 1xb0B1 THR 356 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.08