============================================================================= 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 11 0.840 23.564 83.763 91.676 -99.200 -91.000 PHE 18 1.000 26.343 75.088 94.069 -99.200 -91.000 TRP 21 1.040 31.108 74.151 96.811 -99.200 -91.000 TRP6 21 1.020 29.969 72.246 95.991 -99.200 -91.000 TYR 23 0.840 33.073 68.848 97.660 -99.200 -91.000 PHE 35 1.000 27.861 73.650 85.733 -99.200 -91.000 TYR 36 0.840 20.325 71.436 89.591 -99.200 -91.000 PHE 47 1.000 19.080 76.917 84.027 -99.200 -91.000 HIS 48 0.900 18.511 75.956 78.691 -99.200 -91.000 TRP 56 1.040 33.223 70.560 89.348 -99.200 -91.000 TRP6 56 1.020 32.937 72.324 87.807 -99.200 -91.000 TRP 63 1.040 30.336 81.560 83.011 -99.200 -91.000 TRP6 63 1.020 28.274 80.864 82.095 -99.200 -91.000 HIS 66 0.900 27.386 74.907 81.469 -99.200 -91.000 TRP 69 1.040 34.159 68.732 80.607 -99.200 -91.000 TRP6 69 1.020 35.230 66.764 79.883 -99.200 -91.000 TYR 70 0.840 27.989 68.632 79.756 -99.200 -91.000 TYR 75 0.840 22.674 79.713 81.828 -99.200 -91.000 HIS 82 0.900 27.305 81.382 67.636 -99.200 -91.000 TYR 84 0.840 33.443 81.329 77.441 -99.200 -91.000 HIS 89 0.900 35.303 73.358 72.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xb1A1 ASN 255 HA 0.07 -0.08 0.20 -0.75 4.76 4.20 1xb1A1 ASN 255 HB2 0.09 0.00 0.03 -0.04 2.88 2.96 1xb1A1 ASN 255 HB3 0.20 -0.11 -0.01 -0.04 2.79 2.83 1xb1A1 ASN 255 HD21 0.16 0.14 -0.16 -0.04 7.03 7.13 1xb1A1 ASN 255 HD22 0.46 -0.22 -0.23 -0.04 7.74 7.71 1xb1A1 LEU 256 H 0.03 0.08 0.07 -0.55 8.37 8.01 1xb1A1 LEU 256 HA -0.04 0.14 0.68 -0.75 4.35 4.38 1xb1A1 LEU 256 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 1xb1A1 LEU 256 HB3 -0.03 0.07 0.00 -0.04 1.64 1.65 1xb1A1 LEU 256 HG 0.01 0.03 -0.03 -0.04 1.64 1.61 1xb1A1 LEU 256 HD13 0.02 -0.03 0.00 -0.04 0.93 0.88 1xb1A1 LEU 256 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1xb1A1 PRO 257 HA -0.71 0.06 0.49 -0.51 4.44 3.77 1xb1A1 PRO 257 HB2 0.01 0.03 -0.29 -0.04 2.28 1.99 1xb1A1 PRO 257 HB3 -0.44 -0.05 0.02 -0.04 2.02 1.51 1xb1A1 PRO 257 HG2 -0.03 0.00 -0.00 -0.04 2.03 1.96 1xb1A1 PRO 257 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 1xb1A1 PRO 257 HD2 -0.07 0.05 0.22 -0.04 3.68 3.84 1xb1A1 PRO 257 HD3 -0.21 0.17 0.21 -0.04 3.65 3.78 1xb1A1 ARG 258 H -0.14 0.37 0.36 -0.55 8.46 8.50 1xb1A1 ARG 258 HA -0.02 0.05 0.44 -0.75 4.34 4.06 1xb1A1 ARG 258 HB2 -0.01 0.04 -0.02 -0.04 1.90 1.87 1xb1A1 ARG 258 HB3 -0.01 0.01 -0.08 -0.04 1.80 1.68 1xb1A1 ARG 258 HG2 0.04 -0.02 -0.24 -0.04 1.67 1.41 1xb1A1 ARG 258 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1xb1A1 ARG 258 HD2 0.00 0.04 -0.07 -0.04 3.22 3.15 1xb1A1 ARG 258 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 1xb1A1 ASN 259 H 0.06 0.66 -0.07 -0.55 8.53 8.63 1xb1A1 ASN 259 HA 0.03 0.20 0.85 -0.75 4.76 5.08 1xb1A1 ASN 259 HB2 0.12 0.07 -0.08 -0.04 2.88 2.95 1xb1A1 ASN 259 HB3 0.19 -0.05 0.18 -0.04 2.79 3.07 1xb1A1 ASN 259 HD21 -0.21 0.00 -0.08 -0.04 7.03 6.71 1xb1A1 ASN 259 HD22 0.01 0.06 -0.07 -0.04 7.74 7.69 1xb1A1 PRO 260 HA 0.07 0.06 0.38 -0.51 4.44 4.45 1xb1A1 PRO 260 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.22 1xb1A1 PRO 260 HB3 0.01 0.09 0.07 -0.04 2.02 2.14 1xb1A1 PRO 260 HG2 -0.01 -0.06 0.06 -0.04 2.03 1.98 1xb1A1 PRO 260 HG3 -0.00 0.08 0.03 -0.04 2.03 2.09 1xb1A1 PRO 260 HD2 0.00 0.16 0.10 -0.04 3.68 3.90 1xb1A1 PRO 260 HD3 0.00 0.40 -0.16 -0.04 3.65 3.85 1xb1A1 SER 261 H -0.03 0.17 -0.27 -0.55 8.46 7.79 1xb1A1 SER 261 HA -0.06 0.07 0.38 -0.75 4.49 4.12 1xb1A1 SER 261 HB2 -0.08 0.01 0.10 -0.04 3.95 3.94 1xb1A1 SER 261 HB3 -0.06 0.00 0.06 -0.04 3.93 3.90 1xb1A1 MET 262 H -0.06 0.47 -0.63 -0.55 8.47 7.71 1xb1A1 MET 262 HA -0.21 0.14 0.74 -0.75 4.52 4.44 1xb1A1 MET 262 HB2 -0.00 0.12 0.02 -0.04 2.15 2.25 1xb1A1 MET 262 HB3 -0.03 -0.03 0.07 -0.04 2.03 2.00 1xb1A1 MET 262 HG2 -0.45 -0.07 -0.24 -0.04 2.63 1.83 1xb1A1 MET 262 HG3 -1.44 0.02 -0.10 -0.04 2.56 0.99 1xb1A1 MET 262 HE3 -0.36 0.02 -0.06 -0.04 2.10 1.66 1xb1A1 THR 263 H -0.19 0.48 -0.20 -0.55 8.28 7.82 1xb1A1 THR 263 HA -1.37 0.03 0.39 -0.75 4.39 2.68 1xb1A1 THR 263 HB -0.12 -0.01 0.09 -0.04 4.32 4.23 1xb1A1 THR 263 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.09 1xb1A1 GLY 264 H -0.21 0.10 -0.31 -0.55 8.43 7.46 1xb1A1 GLY 264 HA2 -0.09 0.15 0.65 -0.51 4.01 4.21 1xb1A1 GLY 264 HA3 -0.08 -0.03 0.25 -0.51 4.01 3.63 1xb1A1 TYR 265 H 0.10 0.18 0.17 -0.55 8.29 8.19 1xb1A1 TYR 265 HA -0.07 0.21 0.37 -0.75 4.56 4.32 1xb1A1 TYR 265 HB2 -0.01 0.10 0.15 -0.04 3.06 3.27 1xb1A1 TYR 265 HB3 -0.02 -0.09 0.18 -0.04 2.98 3.00 1xb1A1 TYR 265 HD2 -0.01 0.06 -0.09 -0.04 7.15 7.06 1xb1A1 TYR 265 HE2 -0.04 0.04 -0.03 -0.04 6.85 6.78 1xb1A1 GLU 266 H 0.02 0.11 -0.06 -0.55 8.60 8.13 1xb1A1 GLU 266 HA -0.30 0.05 0.42 -0.75 4.29 3.71 1xb1A1 GLU 266 HB2 -0.04 -0.01 0.06 -0.04 2.09 2.06 1xb1A1 GLU 266 HB3 -0.07 0.06 -0.02 -0.04 1.99 1.92 1xb1A1 GLU 266 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1xb1A1 GLU 266 HG3 -0.09 0.00 0.03 -0.04 2.34 2.24 1xb1A1 ALA 267 H -0.09 0.05 -0.39 -0.55 8.40 7.42 1xb1A1 ALA 267 HA -0.10 0.03 0.37 -0.75 4.34 3.89 1xb1A1 ALA 267 HB3 -0.12 0.05 0.10 -0.04 1.41 1.40 1xb1A1 ARG 268 H -0.11 0.37 -0.32 -0.55 8.46 7.84 1xb1A1 ARG 268 HA -0.03 0.06 0.60 -0.75 4.34 4.21 1xb1A1 ARG 268 HB2 -0.01 0.06 0.20 -0.04 1.90 2.11 1xb1A1 ARG 268 HB3 0.17 0.18 0.08 -0.04 1.80 2.19 1xb1A1 ARG 268 HG2 0.08 -0.12 -0.10 -0.04 1.67 1.50 1xb1A1 ARG 268 HG3 -0.13 0.16 -0.07 -0.04 1.67 1.60 1xb1A1 ARG 268 HD2 0.22 0.02 -0.57 -0.04 3.22 2.86 1xb1A1 ARG 268 HD3 0.09 -0.02 -0.15 -0.04 3.22 3.10 1xb1A1 LEU 269 H -0.21 0.72 0.19 -0.55 8.37 8.52 1xb1A1 LEU 269 HA -0.00 0.00 0.36 -0.75 4.35 3.95 1xb1A1 LEU 269 HB2 -0.65 0.11 0.10 -0.04 1.64 1.16 1xb1A1 LEU 269 HB3 -0.24 0.00 0.10 -0.04 1.64 1.46 1xb1A1 LEU 269 HG -0.42 -0.03 -0.00 -0.04 1.64 1.15 1xb1A1 LEU 269 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.56 1xb1A1 LEU 269 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.61 1xb1A1 ILE 270 H -0.09 0.54 -0.13 -0.55 8.25 8.03 1xb1A1 ILE 270 HA -0.02 -0.02 0.37 -0.75 4.18 3.76 1xb1A1 ILE 270 HB -0.06 -0.00 0.11 -0.04 1.89 1.90 1xb1A1 ILE 270 HG12 -0.03 0.00 -0.04 -0.04 1.49 1.38 1xb1A1 ILE 270 HG13 -0.02 -0.05 0.09 -0.04 1.21 1.18 1xb1A1 ILE 270 HG23 -0.07 0.04 -0.08 -0.04 0.93 0.78 1xb1A1 ILE 270 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 1xb1A1 THR 271 H -0.06 0.52 -0.45 -0.55 8.28 7.74 1xb1A1 THR 271 HA -0.10 0.02 0.32 -0.75 4.39 3.88 1xb1A1 THR 271 HB -0.19 0.08 0.14 -0.04 4.32 4.31 1xb1A1 THR 271 HG23 -0.12 0.03 0.12 -0.04 1.22 1.21 1xb1A1 PHE 272 H 0.11 0.64 -0.30 -0.55 8.34 8.24 1xb1A1 PHE 272 HA -0.01 0.07 0.62 -0.75 4.62 4.55 1xb1A1 PHE 272 HB2 -0.23 0.12 0.06 -0.04 3.15 3.06 1xb1A1 PHE 272 HB3 -0.36 -0.11 0.09 -0.04 3.06 2.63 1xb1A1 PHE 272 HD2 -1.44 0.16 0.07 -0.04 7.28 6.03 1xb1A1 PHE 272 HE2 -0.62 0.07 -0.17 -0.04 7.38 6.62 1xb1A1 PHE 272 HZ -0.30 -0.01 -0.52 -0.04 7.32 6.46 1xb1A1 GLY 273 H 0.07 0.55 -0.26 -0.55 8.43 8.24 1xb1A1 GLY 273 HA2 0.06 -0.00 0.32 -0.51 4.01 3.87 1xb1A1 GLY 273 HA3 0.08 -0.04 0.31 -0.51 4.01 3.84 1xb1A1 THR 274 H 0.10 0.09 0.10 -0.55 8.28 8.03 1xb1A1 THR 274 HA 0.11 0.05 0.67 -0.75 4.39 4.47 1xb1A1 THR 274 HB 0.04 0.00 0.07 -0.04 4.32 4.38 1xb1A1 THR 274 HG23 0.04 -0.01 0.02 -0.04 1.22 1.22 1xb1A1 TRP 275 H 0.31 0.18 0.13 -0.55 7.97 8.05 1xb1A1 TRP 275 HA 0.11 0.08 0.66 -0.75 4.62 4.71 1xb1A1 TRP 275 HB2 0.14 0.12 0.11 -0.04 3.23 3.56 1xb1A1 TRP 275 HB3 0.03 -0.07 0.23 -0.04 3.23 3.38 1xb1A1 TRP 275 HD1 -0.00 -0.00 0.05 -0.04 7.22 7.23 1xb1A1 TRP 275 HE1 -0.04 0.17 -0.03 -0.04 10.20 10.26 1xb1A1 TRP 275 HE3 0.22 0.16 0.04 -0.04 7.59 7.97 1xb1A1 TRP 275 HZ2 -0.23 -0.02 -0.06 -0.04 7.44 7.09 1xb1A1 TRP 275 HZ3 0.03 0.01 -0.02 -0.04 7.13 7.11 1xb1A1 TRP 275 HH2 -0.16 0.05 -0.15 -0.04 7.19 6.89 1xb1A1 MET 276 H -0.45 0.21 0.15 -0.55 8.47 7.83 1xb1A1 MET 276 HA -0.30 0.22 0.83 -0.75 4.52 4.52 1xb1A1 MET 276 HB2 -0.63 -0.01 0.15 -0.04 2.15 1.63 1xb1A1 MET 276 HB3 -0.43 -0.03 0.19 -0.04 2.03 1.73 1xb1A1 MET 276 HG2 -0.13 0.13 -0.23 -0.04 2.63 2.36 1xb1A1 MET 276 HG3 -0.17 -0.02 -0.00 -0.04 2.56 2.33 1xb1A1 MET 276 HE3 -0.02 0.02 -0.26 -0.04 2.10 1.80 1xb1A1 TYR 277 H -0.88 0.23 -0.31 -0.55 8.29 6.78 1xb1A1 TYR 277 HA -0.31 0.21 0.88 -0.75 4.56 4.59 1xb1A1 TYR 277 HB2 -1.29 0.04 -0.02 -0.04 3.06 1.75 1xb1A1 TYR 277 HB3 -0.28 -0.07 0.09 -0.04 2.98 2.67 1xb1A1 TYR 277 HD2 -1.42 -0.02 -0.02 -0.04 7.15 5.65 1xb1A1 TYR 277 HE2 -0.31 0.06 -0.05 -0.04 6.85 6.51 1xb1A1 SER 278 H 0.11 0.14 0.10 -0.55 8.46 8.26 1xb1A1 SER 278 HA 0.07 0.09 0.33 -0.75 4.49 4.23 1xb1A1 SER 278 HB2 0.11 0.02 0.07 -0.04 3.95 4.10 1xb1A1 SER 278 HB3 0.07 -0.01 0.10 -0.04 3.93 4.04 1xb1A1 VAL 279 H 0.28 -0.00 -0.34 -0.55 8.24 7.63 1xb1A1 VAL 279 HA 0.15 0.25 0.81 -0.75 4.13 4.58 1xb1A1 VAL 279 HB -0.07 -0.00 -0.13 -0.04 2.12 1.88 1xb1A1 VAL 279 HG13 0.36 0.03 -0.17 -0.04 0.97 1.15 1xb1A1 VAL 279 HG23 0.06 -0.03 -0.09 -0.04 0.95 0.85 1xb1A1 ASN 280 H 0.06 0.20 0.15 -0.55 8.53 8.40 1xb1A1 ASN 280 HA 0.05 0.11 0.43 -0.75 4.76 4.59 1xb1A1 ASN 280 HB2 0.03 0.15 0.17 -0.04 2.88 3.19 1xb1A1 ASN 280 HB3 -0.02 -0.06 0.21 -0.04 2.79 2.88 1xb1A1 ASN 280 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 1xb1A1 ASN 280 HD22 0.01 0.12 0.09 -0.04 7.74 7.93 1xb1A1 LYS 281 H -0.16 0.25 0.24 -0.55 8.42 8.20 1xb1A1 LYS 281 HA -1.22 0.09 0.32 -0.75 4.32 2.76 1xb1A1 LYS 281 HB2 -1.31 0.04 0.09 -0.04 1.87 0.65 1xb1A1 LYS 281 HB3 -0.94 0.09 0.16 -0.04 1.79 1.07 1xb1A1 LYS 281 HG2 -0.15 -0.08 0.14 -0.04 1.46 1.33 1xb1A1 LYS 281 HG3 -0.29 -0.02 -0.09 -0.04 1.46 1.01 1xb1A1 LYS 281 HD2 -0.04 0.05 -0.04 -0.04 1.69 1.62 1xb1A1 LYS 281 HD3 0.10 0.02 0.07 -0.04 1.68 1.83 1xb1A1 LYS 281 HE2 0.03 -0.04 0.05 -0.04 2.99 3.00 1xb1A1 LYS 281 HE3 -0.03 -0.07 -0.01 -0.04 2.99 2.84 1xb1A1 GLU 282 H -0.21 0.09 -0.22 -0.55 8.60 7.71 1xb1A1 GLU 282 HA -0.16 0.12 0.51 -0.75 4.29 4.01 1xb1A1 GLU 282 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.05 1xb1A1 GLU 282 HB3 0.07 0.05 -0.01 -0.04 1.99 2.06 1xb1A1 GLU 282 HG2 0.03 0.03 0.01 -0.04 2.34 2.38 1xb1A1 GLU 282 HG3 -0.10 -0.03 -0.01 -0.04 2.34 2.16 1xb1A1 GLN 283 H -0.13 0.16 -0.18 -0.55 8.47 7.78 1xb1A1 GLN 283 HA -0.03 0.07 0.45 -0.75 4.36 4.10 1xb1A1 GLN 283 HB2 -0.06 0.11 0.15 -0.04 2.15 2.31 1xb1A1 GLN 283 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.95 1xb1A1 GLN 283 HG2 0.06 0.01 0.05 -0.04 2.40 2.49 1xb1A1 GLN 283 HG3 0.02 -0.05 0.03 -0.04 2.39 2.35 1xb1A1 GLN 283 HE21 0.06 0.05 0.04 -0.04 6.97 7.07 1xb1A1 GLN 283 HE22 0.04 -0.02 0.03 -0.04 7.69 7.70 1xb1A1 LEU 284 H -0.36 0.38 -0.31 -0.55 8.37 7.54 1xb1A1 LEU 284 HA -0.13 0.01 0.33 -0.75 4.35 3.81 1xb1A1 LEU 284 HB2 -0.95 0.14 0.05 -0.04 1.64 0.85 1xb1A1 LEU 284 HB3 -0.35 -0.02 -0.17 -0.04 1.64 1.06 1xb1A1 LEU 284 HG -0.48 0.06 -0.20 -0.04 1.64 0.98 1xb1A1 LEU 284 HD13 -0.70 -0.01 -0.21 -0.04 0.93 -0.04 1xb1A1 LEU 284 HD23 -1.14 -0.02 -0.14 -0.04 0.89 -0.45 1xb1A1 ALA 285 H -0.37 0.48 -0.16 -0.55 8.40 7.81 1xb1A1 ALA 285 HA 0.08 0.33 0.45 -0.75 4.34 4.46 1xb1A1 ALA 285 HB3 -0.11 0.01 0.12 -0.04 1.41 1.38 1xb1A1 ARG 286 H 0.03 0.43 -0.27 -0.55 8.46 8.10 1xb1A1 ARG 286 HA 0.13 0.04 0.48 -0.75 4.34 4.24 1xb1A1 ARG 286 HB2 0.00 0.05 0.10 -0.04 1.90 2.01 1xb1A1 ARG 286 HB3 0.13 -0.03 0.08 -0.04 1.80 1.94 1xb1A1 ARG 286 HG2 -0.33 -0.06 0.04 -0.04 1.67 1.27 1xb1A1 ARG 286 HG3 0.13 0.32 0.11 -0.04 1.67 2.20 1xb1A1 ARG 286 HD2 0.04 -0.05 -0.06 -0.04 3.22 3.11 1xb1A1 ARG 286 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 1xb1A1 ALA 287 H -0.26 0.36 -0.52 -0.55 8.40 7.43 1xb1A1 ALA 287 HA -1.92 0.13 0.63 -0.75 4.34 2.43 1xb1A1 ALA 287 HB3 -0.80 -0.00 -0.04 -0.04 1.41 0.52 1xb1A1 GLY 288 H -0.03 0.38 -0.57 -0.55 8.43 7.65 1xb1A1 GLY 288 HA2 0.03 0.10 0.26 -0.51 4.01 3.89 1xb1A1 GLY 288 HA3 -0.11 -0.05 0.56 -0.51 4.01 3.90 1xb1A1 PHE 289 H 0.01 0.35 -0.03 -0.55 8.34 8.12 1xb1A1 PHE 289 HA -0.07 0.44 0.95 -0.75 4.62 5.20 1xb1A1 PHE 289 HB2 -0.07 0.01 -0.23 -0.04 3.15 2.82 1xb1A1 PHE 289 HB3 -0.08 -0.09 -0.17 -0.04 3.06 2.67 1xb1A1 PHE 289 HD2 -0.15 0.02 -0.43 -0.04 7.28 6.68 1xb1A1 PHE 289 HE2 -0.00 0.02 -0.18 -0.04 7.38 7.18 1xb1A1 PHE 289 HZ -0.07 -0.02 -0.16 -0.04 7.32 7.03 1xb1A1 TYR 290 H -0.22 0.43 0.28 -0.55 8.29 8.23 1xb1A1 TYR 290 HA -0.21 0.10 0.62 -0.75 4.56 4.33 1xb1A1 TYR 290 HB2 -0.16 0.08 0.10 -0.04 3.06 3.04 1xb1A1 TYR 290 HB3 -0.02 0.01 -0.11 -0.04 2.98 2.82 1xb1A1 TYR 290 HD2 -0.01 0.13 -0.29 -0.04 7.15 6.93 1xb1A1 TYR 290 HE2 0.03 -0.03 -0.20 -0.04 6.85 6.61 1xb1A1 ALA 291 H -1.17 0.14 -0.01 -0.55 8.40 6.82 1xb1A1 ALA 291 HA -0.31 0.10 0.51 -0.75 4.34 3.89 1xb1A1 ALA 291 HB3 -0.51 0.03 -0.03 -0.04 1.41 0.86 1xb1A1 ILE 292 H -0.06 0.52 0.27 -0.55 8.25 8.44 1xb1A1 ILE 292 HA 0.06 0.16 0.54 -0.75 4.18 4.18 1xb1A1 ILE 292 HB -0.01 0.01 -0.01 -0.04 1.89 1.84 1xb1A1 ILE 292 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.38 1xb1A1 ILE 292 HG13 -0.12 -0.00 -0.20 -0.04 1.21 0.85 1xb1A1 ILE 292 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.73 1xb1A1 ILE 292 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 1xb1A1 GLY 293 H 0.03 0.03 -0.11 -0.55 8.43 7.83 1xb1A1 GLY 293 HA2 0.05 0.03 0.24 -0.51 4.01 3.82 1xb1A1 GLY 293 HA3 0.02 0.17 0.63 -0.51 4.01 4.33 1xb1A1 GLN 294 H 0.05 0.08 -0.12 -0.55 8.47 7.93 1xb1A1 GLN 294 HA 0.02 0.13 0.64 -0.75 4.36 4.40 1xb1A1 GLN 294 HB2 0.01 -0.06 -0.01 -0.04 2.15 2.05 1xb1A1 GLN 294 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 1xb1A1 GLN 294 HG2 0.01 0.03 -0.02 -0.04 2.40 2.38 1xb1A1 GLN 294 HG3 0.01 0.15 -0.82 -0.04 2.39 1.69 1xb1A1 GLN 294 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.88 1xb1A1 GLN 294 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.54 1xb1A1 GLU 295 H 0.04 0.20 0.06 -0.55 8.60 8.35 1xb1A1 GLU 295 HA 0.10 0.08 0.36 -0.75 4.29 4.07 1xb1A1 GLU 295 HB2 -0.06 0.14 0.19 -0.04 2.09 2.32 1xb1A1 GLU 295 HB3 -0.07 -0.03 0.23 -0.04 1.99 2.08 1xb1A1 GLU 295 HG2 0.01 -0.05 -0.17 -0.04 2.34 2.09 1xb1A1 GLU 295 HG3 -0.01 0.04 -0.08 -0.04 2.34 2.25 1xb1A1 ASP 296 H -0.26 0.08 0.26 -0.55 8.40 7.93 1xb1A1 ASP 296 HA -0.62 0.26 0.88 -0.75 4.63 4.39 1xb1A1 ASP 296 HB2 -0.69 0.02 0.14 -0.04 2.71 2.14 1xb1A1 ASP 296 HB3 -1.80 0.02 0.01 -0.04 2.70 0.89 1xb1A1 LYS 297 H -0.04 0.46 0.02 -0.55 8.42 8.32 1xb1A1 LYS 297 HA 0.08 0.19 0.64 -0.75 4.32 4.48 1xb1A1 LYS 297 HB2 -0.00 -0.02 0.15 -0.04 1.87 1.95 1xb1A1 LYS 297 HB3 -0.01 0.07 -0.03 -0.04 1.79 1.78 1xb1A1 LYS 297 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1xb1A1 LYS 297 HG3 -0.02 -0.05 0.16 -0.04 1.46 1.50 1xb1A1 LYS 297 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 1xb1A1 LYS 297 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.61 1xb1A1 LYS 297 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1xb1A1 LYS 297 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1xb1A1 VAL 298 H 0.06 0.62 0.41 -0.55 8.24 8.78 1xb1A1 VAL 298 HA -0.16 0.16 0.89 -0.75 4.13 4.26 1xb1A1 VAL 298 HB -0.18 -0.05 -0.13 -0.04 2.12 1.71 1xb1A1 VAL 298 HG13 -0.20 0.04 -0.31 -0.04 0.97 0.46 1xb1A1 VAL 298 HG23 -0.45 0.02 -0.11 -0.04 0.95 0.37 1xb1A1 GLN 299 H -0.35 0.43 0.26 -0.55 8.47 8.27 1xb1A1 GLN 299 HA -0.03 0.28 0.95 -0.75 4.36 4.81 1xb1A1 GLN 299 HB2 -0.20 -0.06 -0.24 -0.04 2.15 1.61 1xb1A1 GLN 299 HB3 -0.69 0.00 -0.07 -0.04 2.02 1.22 1xb1A1 GLN 299 HG2 -0.13 0.09 -0.20 -0.04 2.40 2.12 1xb1A1 GLN 299 HG3 -0.09 0.12 -0.25 -0.04 2.39 2.14 1xb1A1 GLN 299 HE21 0.08 -0.05 -0.07 -0.04 6.97 6.89 1xb1A1 GLN 299 HE22 0.05 0.04 -0.08 -0.04 7.69 7.67 1xb1A1 CYS 300 H -0.02 0.62 0.08 -0.55 8.50 8.63 1xb1A1 CYS 300 HA -0.10 0.54 0.77 -0.75 4.58 5.04 1xb1A1 CYS 300 HB2 -0.30 0.13 0.05 -0.04 2.97 2.81 1xb1A1 CYS 300 HB3 -0.11 -0.25 0.15 -0.04 2.97 2.71 1xb1A1 PHE 301 H 0.28 0.60 0.29 -0.55 8.34 8.96 1xb1A1 PHE 301 HA 0.31 0.11 0.39 -0.75 4.62 4.67 1xb1A1 PHE 301 HB2 0.04 0.03 -0.03 -0.04 3.15 3.16 1xb1A1 PHE 301 HB3 0.17 0.12 0.04 -0.04 3.06 3.36 1xb1A1 PHE 301 HD2 -0.12 0.09 -0.13 -0.04 7.28 7.07 1xb1A1 PHE 301 HE2 -0.67 -0.01 -0.02 -0.04 7.38 6.64 1xb1A1 PHE 301 HZ -0.18 0.00 0.02 -0.04 7.32 7.13 1xb1A1 HIS 302 H -0.87 0.08 -0.09 -0.55 8.41 6.98 1xb1A1 HIS 302 HA -0.47 0.08 0.76 -0.75 4.63 4.25 1xb1A1 HIS 302 HB2 -1.66 0.10 0.09 -0.04 3.26 1.74 1xb1A1 HIS 302 HB3 -0.42 -0.15 0.16 -0.04 3.20 2.74 1xb1A1 HIS 302 HD2 -0.09 0.04 -0.62 -0.04 6.97 6.25 1xb1A1 HIS 302 HE1 0.07 0.20 -0.02 -0.04 7.75 7.96 1xb1A1 CYS 303 H -0.05 0.05 0.08 -0.55 8.50 8.03 1xb1A1 CYS 303 HA 0.07 0.22 0.59 -0.75 4.58 4.71 1xb1A1 CYS 303 HB2 0.02 0.11 0.11 -0.04 2.97 3.17 1xb1A1 CYS 303 HB3 0.04 -0.14 0.16 -0.04 2.97 2.99 1xb1A1 GLY 304 H -0.08 0.08 -0.33 -0.55 8.43 7.56 1xb1A1 GLY 304 HA2 -0.03 0.20 0.25 -0.51 4.01 3.92 1xb1A1 GLY 304 HA3 -0.04 0.15 0.52 -0.51 4.01 4.14 1xb1A1 GLY 305 H -0.28 -0.11 -0.42 -0.55 8.43 7.08 1xb1A1 GLY 305 HA2 -0.52 0.09 0.35 -0.51 4.01 3.42 1xb1A1 GLY 305 HA3 -1.36 0.02 0.24 -0.51 4.01 2.39 1xb1A1 GLY 306 H 0.04 0.19 0.21 -0.55 8.43 8.33 1xb1A1 GLY 306 HA2 0.02 0.26 1.17 -0.51 4.01 4.94 1xb1A1 GLY 306 HA3 -0.00 0.01 0.35 -0.51 4.01 3.86 1xb1A1 LEU 307 H 0.02 0.51 0.26 -0.55 8.37 8.61 1xb1A1 LEU 307 HA -0.23 0.17 0.92 -0.75 4.35 4.46 1xb1A1 LEU 307 HB2 0.04 -0.03 -0.05 -0.04 1.64 1.56 1xb1A1 LEU 307 HB3 -0.49 0.01 -0.13 -0.04 1.64 1.00 1xb1A1 LEU 307 HG -0.67 0.01 -0.07 -0.04 1.64 0.87 1xb1A1 LEU 307 HD13 -0.32 -0.01 -0.19 -0.04 0.93 0.37 1xb1A1 LEU 307 HD23 0.23 0.01 -0.27 -0.04 0.89 0.82 1xb1A1 ALA 308 H -0.30 0.26 0.14 -0.55 8.40 7.95 1xb1A1 ALA 308 HA 0.17 0.17 0.67 -0.75 4.34 4.59 1xb1A1 ALA 308 HB3 -0.06 -0.00 -0.02 -0.04 1.41 1.29 1xb1A1 ASN 309 H 0.02 0.06 0.06 -0.55 8.53 8.12 1xb1A1 ASN 309 HA 0.01 0.00 0.32 -0.75 4.76 4.34 1xb1A1 ASN 309 HB2 -0.14 0.18 0.02 -0.04 2.88 2.89 1xb1A1 ASN 309 HB3 -0.05 0.01 0.11 -0.04 2.79 2.82 1xb1A1 ASN 309 HD21 -0.06 0.01 -0.05 -0.04 7.03 6.89 1xb1A1 ASN 309 HD22 -0.09 0.05 -0.06 -0.04 7.74 7.59 1xb1A1 TRP 310 H 0.36 0.03 -0.08 -0.55 7.97 7.73 1xb1A1 TRP 310 HA 0.00 0.13 0.53 -0.75 4.62 4.53 1xb1A1 TRP 310 HB2 0.04 -0.09 0.03 -0.04 3.23 3.17 1xb1A1 TRP 310 HB3 0.06 0.10 -0.12 -0.04 3.23 3.22 1xb1A1 TRP 310 HD1 -0.08 -0.16 -0.26 -0.04 7.22 6.67 1xb1A1 TRP 310 HE1 -0.20 0.23 -0.36 -0.04 10.20 9.83 1xb1A1 TRP 310 HE3 0.05 0.05 -0.18 -0.04 7.59 7.46 1xb1A1 TRP 310 HZ2 -0.75 0.00 -0.15 -0.04 7.44 6.50 1xb1A1 TRP 310 HZ3 0.07 -0.07 -0.33 -0.04 7.13 6.76 1xb1A1 TRP 310 HH2 -0.16 0.04 -0.12 -0.04 7.19 6.91 1xb1A1 LYS 311 H 0.10 0.12 0.14 -0.55 8.42 8.23 1xb1A1 LYS 311 HA 0.10 0.15 0.52 -0.75 4.32 4.33 1xb1A1 LYS 311 HB2 0.08 -0.07 0.04 -0.04 1.87 1.88 1xb1A1 LYS 311 HB3 0.07 0.00 0.06 -0.04 1.79 1.89 1xb1A1 LYS 311 HG2 0.03 0.03 -0.01 -0.04 1.46 1.48 1xb1A1 LYS 311 HG3 0.01 0.08 0.07 -0.04 1.46 1.57 1xb1A1 LYS 311 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 1xb1A1 LYS 311 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1xb1A1 LYS 311 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1xb1A1 LYS 311 HE3 0.01 0.05 0.02 -0.04 2.99 3.02 1xb1A1 PRO 312 HA 0.12 0.07 0.34 -0.51 4.44 4.46 1xb1A1 PRO 312 HB2 0.07 -0.07 0.14 -0.04 2.28 2.38 1xb1A1 PRO 312 HB3 0.07 0.07 0.07 -0.04 2.02 2.19 1xb1A1 PRO 312 HG2 0.05 0.05 0.09 -0.04 2.03 2.19 1xb1A1 PRO 312 HG3 0.07 0.04 0.11 -0.04 2.03 2.21 1xb1A1 PRO 312 HD2 0.07 0.09 0.19 -0.04 3.68 3.99 1xb1A1 PRO 312 HD3 0.08 0.18 0.23 -0.04 3.65 4.10 1xb1A1 LYS 313 H 0.09 0.08 -0.09 -0.55 8.42 7.94 1xb1A1 LYS 313 HA 0.11 0.31 0.89 -0.75 4.32 4.87 1xb1A1 LYS 313 HB2 0.07 -0.03 0.06 -0.04 1.87 1.94 1xb1A1 LYS 313 HB3 0.08 0.00 0.17 -0.04 1.79 2.00 1xb1A1 LYS 313 HG2 0.07 0.06 -0.02 -0.04 1.46 1.52 1xb1A1 LYS 313 HG3 0.06 -0.05 -0.10 -0.04 1.46 1.33 1xb1A1 LYS 313 HD2 0.05 -0.01 0.00 -0.04 1.69 1.69 1xb1A1 LYS 313 HD3 0.05 0.00 0.01 -0.04 1.68 1.71 1xb1A1 LYS 313 HE2 0.04 0.01 -0.01 -0.04 2.99 3.00 1xb1A1 LYS 313 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.97 1xb1A1 GLU 314 H 0.18 0.35 -0.49 -0.55 8.60 8.09 1xb1A1 GLU 314 HA 0.15 0.01 0.40 -0.75 4.29 4.10 1xb1A1 GLU 314 HB2 0.37 0.11 -0.02 -0.04 2.09 2.51 1xb1A1 GLU 314 HB3 0.24 -0.01 -0.10 -0.04 1.99 2.08 1xb1A1 GLU 314 HG2 0.10 0.02 -0.03 -0.04 2.34 2.39 1xb1A1 GLU 314 HG3 0.13 -0.06 -0.06 -0.04 2.34 2.31 1xb1A1 ASP 315 H 0.20 0.12 0.15 -0.55 8.40 8.33 1xb1A1 ASP 315 HA 0.22 0.23 0.72 -0.75 4.63 5.05 1xb1A1 ASP 315 HB2 0.19 0.14 0.09 -0.04 2.71 3.09 1xb1A1 ASP 315 HB3 0.23 -0.06 0.19 -0.04 2.70 3.02 1xb1A1 PRO 316 HA 0.67 0.07 0.30 -0.51 4.44 4.96 1xb1A1 PRO 316 HB2 -0.09 0.07 -0.03 -0.04 2.28 2.19 1xb1A1 PRO 316 HB3 0.13 0.07 -0.07 -0.04 2.02 2.11 1xb1A1 PRO 316 HG2 -0.06 -0.08 -0.37 -0.04 2.03 1.47 1xb1A1 PRO 316 HG3 -0.06 0.06 -0.13 -0.04 2.03 1.86 1xb1A1 PRO 316 HD2 0.13 0.07 0.17 -0.04 3.68 4.00 1xb1A1 PRO 316 HD3 0.18 0.40 0.23 -0.04 3.65 4.41 1xb1A1 TRP 317 H 0.30 0.13 -0.17 -0.55 7.97 7.69 1xb1A1 TRP 317 HA 0.31 0.13 0.42 -0.75 4.62 4.73 1xb1A1 TRP 317 HB2 0.17 -0.05 0.04 -0.04 3.23 3.35 1xb1A1 TRP 317 HB3 0.09 0.06 -0.07 -0.04 3.23 3.27 1xb1A1 TRP 317 HD1 0.03 -0.03 -0.01 -0.04 7.22 7.17 1xb1A1 TRP 317 HE1 -0.01 0.01 -0.08 -0.04 10.20 10.07 1xb1A1 TRP 317 HE3 0.03 -0.05 0.05 -0.04 7.59 7.57 1xb1A1 TRP 317 HZ2 -0.01 0.11 -0.01 -0.04 7.44 7.50 1xb1A1 TRP 317 HZ3 -0.22 -0.08 -0.03 -0.04 7.13 6.75 1xb1A1 TRP 317 HH2 -0.37 0.00 -0.06 -0.04 7.19 6.73 1xb1A1 GLU 318 H 0.46 0.08 -0.24 -0.55 8.60 8.35 1xb1A1 GLU 318 HA 0.27 0.10 0.40 -0.75 4.29 4.30 1xb1A1 GLU 318 HB2 0.23 -0.04 0.11 -0.04 2.09 2.36 1xb1A1 GLU 318 HB3 0.21 0.04 0.15 -0.04 1.99 2.35 1xb1A1 GLU 318 HG2 -0.01 0.04 0.05 -0.04 2.34 2.37 1xb1A1 GLU 318 HG3 0.05 -0.00 0.02 -0.04 2.34 2.37 1xb1A1 GLN 319 H 0.33 0.48 -0.09 -0.55 8.47 8.65 1xb1A1 GLN 319 HA 0.17 0.05 0.38 -0.75 4.36 4.20 1xb1A1 GLN 319 HB2 0.29 0.08 -0.01 -0.04 2.15 2.47 1xb1A1 GLN 319 HB3 0.03 -0.00 -0.07 -0.04 2.02 1.94 1xb1A1 GLN 319 HG2 0.15 -0.01 -0.04 -0.04 2.40 2.46 1xb1A1 GLN 319 HG3 -0.33 -0.02 -0.10 -0.04 2.39 1.90 1xb1A1 GLN 319 HE21 0.05 0.05 -0.04 -0.04 6.97 6.99 1xb1A1 GLN 319 HE22 0.07 -0.06 -0.08 -0.04 7.69 7.58 1xb1A1 HIS 320 H 0.60 0.44 -0.35 -0.55 8.41 8.56 1xb1A1 HIS 320 HA 0.64 -0.01 0.33 -0.75 4.63 4.83 1xb1A1 HIS 320 HB2 0.46 0.17 0.11 -0.04 3.26 3.96 1xb1A1 HIS 320 HB3 0.47 0.07 0.11 -0.04 3.20 3.81 1xb1A1 HIS 320 HD2 0.48 -0.01 0.05 -0.04 6.97 7.44 1xb1A1 HIS 320 HE1 -0.21 -0.05 0.08 -0.04 7.75 7.53 1xb1A1 ALA 321 H 0.46 0.54 -0.14 -0.55 8.40 8.71 1xb1A1 ALA 321 HA 0.27 0.01 0.24 -0.75 4.34 4.11 1xb1A1 ALA 321 HB3 0.23 0.01 0.05 -0.04 1.41 1.67 1xb1A1 LYS 322 H 0.05 0.54 -0.12 -0.55 8.42 8.33 1xb1A1 LYS 322 HA -0.25 0.07 0.37 -0.75 4.32 3.76 1xb1A1 LYS 322 HB2 -0.30 0.02 0.10 -0.04 1.87 1.65 1xb1A1 LYS 322 HB3 -0.48 -0.01 0.13 -0.04 1.79 1.40 1xb1A1 LYS 322 HG2 -0.78 0.02 -0.07 -0.04 1.46 0.58 1xb1A1 LYS 322 HG3 -0.50 0.01 0.02 -0.04 1.46 0.94 1xb1A1 LYS 322 HD2 -0.52 -0.07 -0.02 -0.04 1.69 1.04 1xb1A1 LYS 322 HD3 -2.58 0.01 -0.09 -0.04 1.68 -1.02 1xb1A1 LYS 322 HE2 -0.60 -0.04 -0.02 -0.04 2.99 2.29 1xb1A1 LYS 322 HE3 -0.96 0.02 -0.03 -0.04 2.99 1.98 1xb1A1 TRP 323 H 0.08 0.47 -0.16 -0.55 7.97 7.82 1xb1A1 TRP 323 HA -0.19 0.15 0.71 -0.75 4.62 4.53 1xb1A1 TRP 323 HB2 -0.45 0.05 0.02 -0.04 3.23 2.82 1xb1A1 TRP 323 HB3 -0.80 -0.06 0.07 -0.04 3.23 2.40 1xb1A1 TRP 323 HD1 -0.12 0.24 0.07 -0.04 7.22 7.37 1xb1A1 TRP 323 HE1 -0.21 -0.07 -0.00 -0.04 10.20 9.88 1xb1A1 TRP 323 HE3 -0.18 0.02 0.05 -0.04 7.59 7.44 1xb1A1 TRP 323 HZ2 -0.12 -0.03 -0.01 -0.04 7.44 7.24 1xb1A1 TRP 323 HZ3 -0.08 -0.02 0.01 -0.04 7.13 7.01 1xb1A1 TRP 323 HH2 -0.08 -0.03 -0.00 -0.04 7.19 7.05 1xb1A1 TYR 324 H 0.28 0.47 -0.30 -0.55 8.29 8.20 1xb1A1 TYR 324 HA 0.19 0.15 0.81 -0.75 4.56 4.96 1xb1A1 TYR 324 HB2 0.43 0.07 0.19 -0.04 3.06 3.70 1xb1A1 TYR 324 HB3 0.22 -0.18 0.18 -0.04 2.98 3.16 1xb1A1 TYR 324 HD2 0.28 0.03 -0.01 -0.04 7.15 7.41 1xb1A1 TYR 324 HE2 0.12 0.01 -0.15 -0.04 6.85 6.79 1xb1A1 PRO 325 HA 0.15 0.05 0.48 -0.51 4.44 4.62 1xb1A1 PRO 325 HB2 0.01 -0.05 0.04 -0.04 2.28 2.24 1xb1A1 PRO 325 HB3 0.13 0.17 0.12 -0.04 2.02 2.39 1xb1A1 PRO 325 HG2 0.00 -0.05 -0.07 -0.04 2.03 1.87 1xb1A1 PRO 325 HG3 -0.14 0.07 0.01 -0.04 2.03 1.93 1xb1A1 PRO 325 HD2 0.09 0.08 -0.09 -0.04 3.68 3.72 1xb1A1 PRO 325 HD3 0.12 0.40 -0.14 -0.04 3.65 4.00 1xb1A1 GLY 326 H 0.17 0.01 -0.66 -0.55 8.43 7.41 1xb1A1 GLY 326 HA2 0.06 0.12 0.45 -0.51 4.01 4.12 1xb1A1 GLY 326 HA3 0.10 -0.00 0.21 -0.51 4.01 3.81 1xb1A1 CYS 327 H 0.16 0.40 -0.21 -0.55 8.50 8.30 1xb1A1 CYS 327 HA 0.02 -0.01 0.39 -0.75 4.58 4.23 1xb1A1 CYS 327 HB2 0.16 0.01 0.16 -0.04 2.97 3.25 1xb1A1 CYS 327 HB3 0.07 0.27 0.16 -0.04 2.97 3.42 1xb1A1 LYS 328 H -0.17 0.15 0.17 -0.55 8.42 8.02 1xb1A1 LYS 328 HA -0.07 0.17 0.50 -0.75 4.32 4.16 1xb1A1 LYS 328 HB2 -0.39 -0.02 0.06 -0.04 1.87 1.48 1xb1A1 LYS 328 HB3 -0.07 0.04 0.04 -0.04 1.79 1.76 1xb1A1 LYS 328 HG2 -0.00 0.00 0.08 -0.04 1.46 1.50 1xb1A1 LYS 328 HG3 0.05 0.12 0.04 -0.04 1.46 1.63 1xb1A1 LYS 328 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1xb1A1 LYS 328 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1xb1A1 LYS 328 HE2 0.03 0.05 0.02 -0.04 2.99 3.05 1xb1A1 LYS 328 HE3 0.04 0.03 0.02 -0.04 2.99 3.03 1xb1A1 TYR 329 H -0.46 0.02 -0.06 -0.55 8.29 7.24 1xb1A1 TYR 329 HA -0.10 0.14 0.42 -0.75 4.56 4.27 1xb1A1 TYR 329 HB2 -0.24 0.02 0.10 -0.04 3.06 2.89 1xb1A1 TYR 329 HB3 -0.18 -0.11 0.09 -0.04 2.98 2.74 1xb1A1 TYR 329 HD2 0.21 0.01 -0.07 -0.04 7.15 7.26 1xb1A1 TYR 329 HE2 0.20 0.01 -0.28 -0.04 6.85 6.74 1xb1A1 LEU 330 H -0.05 0.02 -0.27 -0.55 8.37 7.53 1xb1A1 LEU 330 HA 0.03 0.05 0.32 -0.75 4.35 3.99 1xb1A1 LEU 330 HB2 -0.31 -0.04 0.02 -0.04 1.64 1.28 1xb1A1 LEU 330 HB3 -0.05 0.23 -0.00 -0.04 1.64 1.78 1xb1A1 LEU 330 HG 0.06 0.02 -0.26 -0.04 1.64 1.42 1xb1A1 LEU 330 HD13 0.24 -0.03 -0.04 -0.04 0.93 1.06 1xb1A1 LEU 330 HD23 0.14 0.02 -0.16 -0.04 0.89 0.84 1xb1A1 LEU 331 H -0.08 0.31 -0.44 -0.55 8.37 7.62 1xb1A1 LEU 331 HA -0.04 -0.05 0.33 -0.75 4.35 3.84 1xb1A1 LEU 331 HB2 0.01 0.12 0.04 -0.04 1.64 1.77 1xb1A1 LEU 331 HB3 -0.04 0.13 0.16 -0.04 1.64 1.85 1xb1A1 LEU 331 HG -0.04 0.02 -0.32 -0.04 1.64 1.26 1xb1A1 LEU 331 HD13 0.09 -0.04 -0.06 -0.04 0.93 0.88 1xb1A1 LEU 331 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1xb1A1 GLU 332 H -0.12 0.59 -0.02 -0.55 8.60 8.50 1xb1A1 GLU 332 HA -0.09 -0.01 0.41 -0.75 4.29 3.84 1xb1A1 GLU 332 HB2 -0.09 0.06 0.22 -0.04 2.09 2.23 1xb1A1 GLU 332 HB3 -0.05 -0.04 -0.01 -0.04 1.99 1.85 1xb1A1 GLU 332 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1xb1A1 GLU 332 HG3 -0.02 0.03 0.07 -0.04 2.34 2.37 1xb1A1 GLU 333 H -0.34 0.46 -0.15 -0.55 8.60 8.02 1xb1A1 GLU 333 HA -0.24 0.08 0.59 -0.75 4.29 3.97 1xb1A1 GLU 333 HB2 -0.65 0.02 0.07 -0.04 2.09 1.48 1xb1A1 GLU 333 HB3 -0.39 -0.05 0.03 -0.04 1.99 1.54 1xb1A1 GLU 333 HG2 -0.63 0.12 0.06 -0.04 2.34 1.85 1xb1A1 GLU 333 HG3 -0.39 -0.00 -0.00 -0.04 2.34 1.90 1xb1A1 LYS 334 H -0.44 0.55 0.04 -0.55 8.42 8.02 1xb1A1 LYS 334 HA -0.57 0.10 0.81 -0.75 4.32 3.91 1xb1A1 LYS 334 HB2 -0.29 0.11 0.08 -0.04 1.87 1.73 1xb1A1 LYS 334 HB3 -0.81 -0.13 0.01 -0.04 1.79 0.83 1xb1A1 LYS 334 HG2 -1.36 -0.06 -0.01 -0.04 1.46 -0.00 1xb1A1 LYS 334 HG3 -0.70 -0.02 0.03 -0.04 1.46 0.73 1xb1A1 LYS 334 HD2 -2.62 -0.08 -0.04 -0.04 1.69 -1.09 1xb1A1 LYS 334 HD3 -2.06 -0.04 -0.04 -0.04 1.68 -0.51 1xb1A1 LYS 334 HE2 -0.99 0.10 -0.03 -0.04 2.99 2.03 1xb1A1 LYS 334 HE3 -1.64 0.02 -0.15 -0.04 2.99 1.17 1xb1A1 GLY 335 H -0.15 0.28 0.12 -0.55 8.43 8.13 1xb1A1 GLY 335 HA2 -0.11 0.14 0.36 -0.51 4.01 3.89 1xb1A1 GLY 335 HA3 -0.09 0.10 0.68 -0.51 4.01 4.19 1xb1A1 HIS 336 H -0.10 0.15 0.12 -0.55 8.41 8.04 1xb1A1 HIS 336 HA 0.01 0.13 0.36 -0.75 4.63 4.37 1xb1A1 HIS 336 HB2 -0.01 -0.09 0.19 -0.04 3.26 3.31 1xb1A1 HIS 336 HB3 -0.01 0.05 -0.00 -0.04 3.20 3.20 1xb1A1 HIS 336 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.94 1xb1A1 HIS 336 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.73 1xb1A1 GLU 337 H 0.10 0.12 0.00 -0.55 8.60 8.28 1xb1A1 GLU 337 HA 0.04 0.04 0.32 -0.75 4.29 3.94 1xb1A1 GLU 337 HB2 0.03 -0.00 0.09 -0.04 2.09 2.17 1xb1A1 GLU 337 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 1xb1A1 GLU 337 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 1xb1A1 GLU 337 HG3 0.03 -0.02 0.09 -0.04 2.34 2.40 1xb1A1 TYR 338 H 0.12 0.16 -0.27 -0.55 8.29 7.76 1xb1A1 TYR 338 HA -0.03 -0.04 0.27 -0.75 4.56 4.01 1xb1A1 TYR 338 HB2 -0.10 0.04 0.03 -0.04 3.06 2.99 1xb1A1 TYR 338 HB3 -0.09 0.17 -0.15 -0.04 2.98 2.87 1xb1A1 TYR 338 HD2 -0.06 0.03 -0.12 -0.04 7.15 6.96 1xb1A1 TYR 338 HE2 0.07 0.02 -0.10 -0.04 6.85 6.79 1xb1A1 ILE 339 H 0.14 0.44 -0.24 -0.55 8.25 8.04 1xb1A1 ILE 339 HA -0.02 -0.03 0.36 -0.75 4.18 3.74 1xb1A1 ILE 339 HB 0.09 0.05 0.11 -0.04 1.89 2.10 1xb1A1 ILE 339 HG12 0.21 -0.09 -0.04 -0.04 1.49 1.53 1xb1A1 ILE 339 HG13 0.18 0.21 0.01 -0.04 1.21 1.58 1xb1A1 ILE 339 HG23 0.13 0.01 -0.05 -0.04 0.93 0.97 1xb1A1 ILE 339 HD13 0.09 -0.03 -0.10 -0.04 0.88 0.80 1xb1A1 ASN 340 H 0.03 0.60 -0.00 -0.55 8.53 8.61 1xb1A1 ASN 340 HA 0.04 0.07 0.40 -0.75 4.76 4.52 1xb1A1 ASN 340 HB2 0.01 0.00 0.06 -0.04 2.88 2.91 1xb1A1 ASN 340 HB3 -0.01 -0.04 -0.08 -0.04 2.79 2.63 1xb1A1 ASN 340 HD21 -0.06 -0.03 -0.10 -0.04 7.03 6.79 1xb1A1 ASN 340 HD22 0.03 -0.09 -0.26 -0.04 7.74 7.37 1xb1A1 ASN 341 H -0.06 0.77 -0.08 -0.55 8.53 8.61 1xb1A1 ASN 341 HA -0.06 -0.05 0.32 -0.75 4.76 4.22 1xb1A1 ASN 341 HB2 -0.16 0.16 0.05 -0.04 2.88 2.88 1xb1A1 ASN 341 HB3 -0.09 -0.06 -0.03 -0.04 2.79 2.57 1xb1A1 ASN 341 HD21 -0.02 -0.04 -0.06 -0.04 7.03 6.88 1xb1A1 ASN 341 HD22 -0.03 -0.00 -0.04 -0.04 7.74 7.63 1xb1A1 ILE 342 H -0.24 0.51 -0.23 -0.55 8.25 7.74 1xb1A1 ILE 342 HA -0.26 -0.06 0.34 -0.75 4.18 3.44 1xb1A1 ILE 342 HB -0.32 0.25 0.04 -0.04 1.89 1.82 1xb1A1 ILE 342 HG12 -0.68 0.25 0.09 -0.04 1.49 1.11 1xb1A1 ILE 342 HG13 -0.45 -0.07 -0.01 -0.04 1.21 0.64 1xb1A1 ILE 342 HG23 -0.47 -0.03 -0.05 -0.04 0.93 0.34 1xb1A1 ILE 342 HD13 -0.26 -0.04 0.02 -0.04 0.88 0.55 1xb1A1 HIS 343 H -0.05 0.37 -0.93 -0.55 8.41 7.26 1xb1A1 HIS 343 HA -0.10 0.10 0.83 -0.75 4.63 4.71 1xb1A1 HIS 343 HB2 -0.07 0.06 0.13 -0.04 3.26 3.34 1xb1A1 HIS 343 HB3 -0.08 -0.08 0.19 -0.04 3.20 3.20 1xb1A1 HIS 343 HD2 -0.13 -0.06 0.03 -0.04 6.97 6.77 1xb1A1 HIS 343 HE1 -0.06 0.27 -0.06 -0.04 7.75 7.86 1xb1A1 LEU 344 H -0.07 0.49 -0.29 -0.55 8.37 7.96 1xb1A1 LEU 344 HA -0.04 0.03 0.21 -0.75 4.35 3.80 1xb1A1 LEU 344 HB2 -0.02 0.08 -0.17 -0.04 1.64 1.48 1xb1A1 LEU 344 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 1xb1A1 LEU 344 HG -0.06 0.05 -0.12 -0.04 1.64 1.47 1xb1A1 LEU 344 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1xb1A1 LEU 344 HD23 -0.05 0.01 0.02 -0.04 0.89 0.83