============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 15 1.040 -70.718 15.851 48.844 -99.200 -91.000 TRP6 15 1.020 -68.502 15.821 48.033 -99.200 -91.000 PHE 29 1.000 -89.172 1.628 38.818 -99.200 -91.000 PHE 30 1.000 -94.009 -3.980 42.462 -99.200 -91.000 PHE 37 1.000 -78.577 3.789 46.976 -99.200 -91.000 TRP 43 1.040 -88.119 6.758 53.095 -99.200 -91.000 TRP6 43 1.020 -88.160 8.340 51.344 -99.200 -91.000 HIS 50 0.900 -92.955 4.302 33.383 -99.200 -91.000 HIS 60 0.900 -68.625 3.460 58.591 -99.200 -91.000 TYR 71 0.840 -93.609 -6.920 46.652 -99.200 -91.000 PHE 76 1.000 -88.270 -7.930 41.154 -99.200 -91.000 PHE 84 1.000 -75.522 7.920 44.814 -99.200 -91.000 TYR 86 0.840 -72.804 6.586 48.780 -99.200 -91.000 TYR 96 0.840 -51.765 18.588 45.949 -99.200 -91.000 PHE 98 1.000 -62.035 21.278 48.724 -99.200 -91.000 HIS 108 0.900 -61.692 39.161 50.025 -99.200 -91.000 TYR 132 0.840 -64.295 31.797 30.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n50A1 GLU 251 HA 0.02 -0.01 0.14 -0.75 4.29 3.69 3n50A1 ALA 252 H 0.01 0.09 0.02 -0.55 8.40 7.98 3n50A1 ALA 252 HA -0.00 0.11 0.51 -0.75 4.34 4.21 3n50A1 ALA 252 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 3n50A1 THR 253 H 0.03 0.62 -0.48 -0.55 8.28 7.90 3n50A1 THR 253 HA 0.01 0.09 0.48 -0.75 4.39 4.21 3n50A1 THR 253 HB 0.12 -0.05 -0.04 -0.04 4.32 4.31 3n50A1 THR 253 HG23 0.06 0.05 0.03 -0.04 1.22 1.32 3n50A1 PRO 254 HA 0.04 0.26 0.47 -0.51 4.44 4.70 3n50A1 PRO 254 HB2 -0.40 -0.13 -0.05 -0.04 2.28 1.66 3n50A1 PRO 254 HB3 -0.16 0.01 -0.02 -0.04 2.02 1.81 3n50A1 PRO 254 HG2 -1.03 -0.09 0.04 -0.04 2.03 0.90 3n50A1 PRO 254 HG3 -0.14 0.30 0.15 -0.04 2.03 2.30 3n50A1 PRO 254 HD2 -0.59 -0.03 0.19 -0.04 3.68 3.21 3n50A1 PRO 254 HD3 -0.12 0.36 0.35 -0.04 3.65 4.20 3n50A1 CYS 255 H 0.22 0.47 0.28 -0.55 8.50 8.92 3n50A1 CYS 255 HA 0.10 0.05 0.42 -0.75 4.58 4.39 3n50A1 CYS 255 HB2 0.06 -0.02 0.15 -0.04 2.97 3.12 3n50A1 CYS 255 HB3 0.06 0.18 -0.11 -0.04 2.97 3.06 3n50A1 ILE 256 H 0.08 0.30 0.14 -0.55 8.25 8.23 3n50A1 ILE 256 HA 0.19 0.16 0.95 -0.75 4.18 4.72 3n50A1 ILE 256 HB 0.05 0.09 0.12 -0.04 1.89 2.10 3n50A1 ILE 256 HG12 0.06 0.02 -0.24 -0.04 1.49 1.29 3n50A1 ILE 256 HG13 0.05 -0.10 -0.42 -0.04 1.21 0.70 3n50A1 ILE 256 HG23 0.05 0.00 -0.21 -0.04 0.93 0.73 3n50A1 ILE 256 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.67 3n50A1 LYS 257 H 0.08 0.53 0.56 -0.55 8.42 9.04 3n50A1 LYS 257 HA 0.03 0.13 0.76 -0.75 4.32 4.48 3n50A1 LYS 257 HB2 0.03 0.07 0.02 -0.04 1.87 1.95 3n50A1 LYS 257 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 3n50A1 LYS 257 HG2 0.02 -0.10 -0.02 -0.04 1.46 1.33 3n50A1 LYS 257 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.36 3n50A1 LYS 257 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 3n50A1 LYS 257 HD3 0.02 0.05 -0.08 -0.04 1.68 1.63 3n50A1 LYS 257 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 3n50A1 LYS 257 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 3n50A1 ALA 258 H 0.06 0.49 0.31 -0.55 8.40 8.72 3n50A1 ALA 258 HA 0.03 0.10 0.52 -0.75 4.34 4.23 3n50A1 ALA 258 HB3 0.02 0.04 -0.05 -0.04 1.41 1.38 3n50A1 ILE 259 H 0.03 0.25 0.20 -0.55 8.25 8.18 3n50A1 ILE 259 HA 0.07 0.26 1.01 -0.75 4.18 4.76 3n50A1 ILE 259 HB 0.07 -0.02 0.07 -0.04 1.89 1.97 3n50A1 ILE 259 HG12 0.03 -0.10 -0.29 -0.04 1.49 1.09 3n50A1 ILE 259 HG13 0.03 -0.03 -0.19 -0.04 1.21 0.98 3n50A1 ILE 259 HG23 0.18 0.11 -0.14 -0.04 0.93 1.04 3n50A1 ILE 259 HD13 0.04 0.04 -0.05 -0.04 0.88 0.87 3n50A1 SER 260 H 0.08 0.62 0.24 -0.55 8.46 8.85 3n50A1 SER 260 HA 0.05 -0.02 0.80 -0.75 4.49 4.56 3n50A1 SER 260 HB2 0.04 -0.02 -0.21 -0.04 3.95 3.72 3n50A1 SER 260 HB3 0.04 -0.03 0.12 -0.04 3.93 4.02 3n50A1 PRO 261 HA 0.02 0.08 0.40 -0.51 4.44 4.44 3n50A1 PRO 261 HB2 0.02 0.04 0.07 -0.04 2.28 2.37 3n50A1 PRO 261 HB3 -0.01 0.00 0.18 -0.04 2.02 2.15 3n50A1 PRO 261 HG2 0.06 0.06 0.14 -0.04 2.03 2.26 3n50A1 PRO 261 HG3 0.03 0.01 0.13 -0.04 2.03 2.16 3n50A1 PRO 261 HD2 0.13 0.06 0.25 -0.04 3.68 4.09 3n50A1 PRO 261 HD3 0.07 0.24 0.66 -0.04 3.65 4.59 3n50A1 SER 262 H -0.06 0.13 0.15 -0.55 8.46 8.13 3n50A1 SER 262 HA 0.05 0.21 0.84 -0.75 4.49 4.83 3n50A1 SER 262 HB2 -0.09 0.10 0.31 -0.04 3.95 4.22 3n50A1 SER 262 HB3 -0.02 0.12 0.13 -0.04 3.93 4.12 3n50A1 GLU 263 H -0.24 0.18 -0.09 -0.55 8.60 7.90 3n50A1 GLU 263 HA -0.90 0.33 0.94 -0.75 4.29 3.92 3n50A1 GLU 263 HB2 -0.29 -0.06 -0.01 -0.04 2.09 1.69 3n50A1 GLU 263 HB3 -0.40 0.02 0.06 -0.04 1.99 1.64 3n50A1 GLU 263 HG2 -0.29 0.12 -0.06 -0.04 2.34 2.07 3n50A1 GLU 263 HG3 -0.23 -0.16 -0.44 -0.04 2.34 1.46 3n50A1 GLY 264 H -0.58 0.60 0.37 -0.55 8.43 8.28 3n50A1 GLY 264 HA2 -0.25 0.06 0.48 -0.51 4.01 3.78 3n50A1 GLY 264 HA3 0.09 0.07 0.30 -0.51 4.01 3.96 3n50A1 TRP 265 H 0.14 0.14 0.16 -0.55 7.97 7.87 3n50A1 TRP 265 HA 0.13 0.41 0.91 -0.75 4.62 5.32 3n50A1 TRP 265 HB2 0.10 0.03 0.14 -0.04 3.23 3.46 3n50A1 TRP 265 HB3 0.09 -0.09 0.17 -0.04 3.23 3.36 3n50A1 TRP 265 HD1 0.05 0.05 0.02 -0.04 7.22 7.30 3n50A1 TRP 265 HE1 0.05 0.04 -0.03 -0.04 10.20 10.22 3n50A1 TRP 265 HE3 0.08 0.23 -0.02 -0.04 7.59 7.84 3n50A1 TRP 265 HZ2 0.08 0.04 -0.06 -0.04 7.44 7.45 3n50A1 TRP 265 HZ3 0.08 -0.02 -0.49 -0.04 7.13 6.65 3n50A1 TRP 265 HH2 0.11 0.03 -0.11 -0.04 7.19 7.18 3n50A1 THR 266 H 0.48 0.32 0.25 -0.55 8.28 8.79 3n50A1 THR 266 HA 0.42 0.12 0.28 -0.75 4.39 4.46 3n50A1 THR 266 HB 0.11 0.44 0.05 -0.04 4.32 4.89 3n50A1 THR 266 HG23 0.20 0.01 -0.34 -0.04 1.22 1.06 3n50A1 THR 267 H 0.32 -0.09 -0.57 -0.55 8.28 7.39 3n50A1 THR 267 HA 0.10 0.10 0.51 -0.75 4.39 4.35 3n50A1 THR 267 HB 0.05 0.05 0.08 -0.04 4.32 4.46 3n50A1 THR 267 HG23 0.02 -0.03 0.02 -0.04 1.22 1.18 3n50A1 GLY 268 H 0.31 0.29 -0.24 -0.55 8.43 8.25 3n50A1 GLY 268 HA2 0.24 -0.01 0.11 -0.51 4.01 3.85 3n50A1 GLY 268 HA3 0.16 0.13 -0.17 -0.51 4.01 3.62 3n50A1 GLY 269 H 0.05 0.48 0.03 -0.55 8.43 8.44 3n50A1 GLY 269 HA2 -0.01 0.08 0.27 -0.51 4.01 3.84 3n50A1 GLY 269 HA3 0.03 0.15 0.72 -0.51 4.01 4.40 3n50A1 ALA 270 H 0.07 -0.01 -0.10 -0.55 8.40 7.82 3n50A1 ALA 270 HA 0.06 0.08 0.41 -0.75 4.34 4.13 3n50A1 ALA 270 HB3 0.10 0.01 0.02 -0.04 1.41 1.50 3n50A1 THR 271 H 0.04 0.11 0.23 -0.55 8.28 8.11 3n50A1 THR 271 HA 0.06 0.27 0.99 -0.75 4.39 4.96 3n50A1 THR 271 HB 0.05 -0.07 0.18 -0.04 4.32 4.45 3n50A1 THR 271 HG23 0.09 0.02 -0.10 -0.04 1.22 1.19 3n50A1 VAL 272 H 0.07 0.65 0.29 -0.55 8.24 8.70 3n50A1 VAL 272 HA 0.08 0.28 0.96 -0.75 4.13 4.70 3n50A1 VAL 272 HB 0.03 -0.08 -0.11 -0.04 2.12 1.92 3n50A1 VAL 272 HG13 0.12 -0.02 -0.36 -0.04 0.97 0.67 3n50A1 VAL 272 HG23 0.08 -0.01 -0.35 -0.04 0.95 0.63 3n50A1 ILE 273 H 0.07 0.83 0.32 -0.55 8.25 8.93 3n50A1 ILE 273 HA 0.06 0.25 1.07 -0.75 4.18 4.80 3n50A1 ILE 273 HB 0.06 0.00 0.18 -0.04 1.89 2.09 3n50A1 ILE 273 HG12 0.06 0.07 -0.04 -0.04 1.49 1.53 3n50A1 ILE 273 HG13 0.05 -0.04 -0.04 -0.04 1.21 1.14 3n50A1 ILE 273 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 3n50A1 ILE 273 HD13 0.06 0.02 -0.19 -0.04 0.88 0.73 3n50A1 ILE 274 H 0.05 0.88 0.38 -0.55 8.25 9.02 3n50A1 ILE 274 HA 0.07 0.21 1.09 -0.75 4.18 4.81 3n50A1 ILE 274 HB -0.03 -0.11 0.14 -0.04 1.89 1.84 3n50A1 ILE 274 HG12 0.05 0.02 -0.21 -0.04 1.49 1.31 3n50A1 ILE 274 HG13 0.02 0.07 -0.15 -0.04 1.21 1.11 3n50A1 ILE 274 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 3n50A1 ILE 274 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 3n50A1 ILE 275 H 0.10 0.81 0.35 -0.55 8.25 8.97 3n50A1 ILE 275 HA 0.14 0.34 1.02 -0.75 4.18 4.93 3n50A1 ILE 275 HB 0.06 -0.06 0.13 -0.04 1.89 1.98 3n50A1 ILE 275 HG12 0.05 0.01 -0.13 -0.04 1.49 1.38 3n50A1 ILE 275 HG13 0.07 -0.05 -0.38 -0.04 1.21 0.80 3n50A1 ILE 275 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.82 3n50A1 ILE 275 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 3n50A1 GLY 276 H -0.06 0.74 0.38 -0.55 8.43 8.94 3n50A1 GLY 276 HA2 -0.00 -0.04 0.46 -0.51 4.01 3.91 3n50A1 GLY 276 HA3 0.10 0.31 0.59 -0.51 4.01 4.49 3n50A1 ASP 277 H -0.15 0.22 0.19 -0.55 8.40 8.11 3n50A1 ASP 277 HA -0.43 0.18 1.05 -0.75 4.63 4.67 3n50A1 ASP 277 HB2 -0.07 0.03 0.06 -0.04 2.71 2.69 3n50A1 ASP 277 HB3 -0.09 0.02 0.04 -0.04 2.70 2.63 3n50A1 ASN 278 H -0.56 0.20 0.24 -0.55 8.53 7.85 3n50A1 ASN 278 HA -0.15 0.01 0.32 -0.75 4.76 4.18 3n50A1 ASN 278 HB2 -0.04 0.18 -0.36 -0.04 2.88 2.62 3n50A1 ASN 278 HB3 -0.00 0.13 -0.11 -0.04 2.79 2.77 3n50A1 ASN 278 HD21 -0.02 -0.04 -0.14 -0.04 7.03 6.79 3n50A1 ASN 278 HD22 -0.02 0.36 -0.36 -0.04 7.74 7.68 3n50A1 PHE 279 H -0.33 0.42 0.10 -0.55 8.34 7.97 3n50A1 PHE 279 HA -0.39 0.14 0.65 -0.75 4.62 4.27 3n50A1 PHE 279 HB2 -0.18 -0.05 -0.17 -0.04 3.15 2.71 3n50A1 PHE 279 HB3 -0.27 -0.04 -0.08 -0.04 3.06 2.64 3n50A1 PHE 279 HD2 -0.17 -0.01 -0.57 -0.04 7.28 6.49 3n50A1 PHE 279 HE2 -0.08 0.08 -0.19 -0.04 7.38 7.15 3n50A1 PHE 279 HZ -0.05 0.04 -0.22 -0.04 7.32 7.05 3n50A1 PHE 280 H -0.63 0.24 0.14 -0.55 8.34 7.54 3n50A1 PHE 280 HA -0.06 0.08 0.52 -0.75 4.62 4.39 3n50A1 PHE 280 HB2 -0.13 0.01 0.05 -0.04 3.15 3.03 3n50A1 PHE 280 HB3 -0.11 0.13 -0.10 -0.04 3.06 2.94 3n50A1 PHE 280 HD2 -0.26 0.23 -0.34 -0.04 7.28 6.88 3n50A1 PHE 280 HE2 -0.89 0.06 -0.07 -0.04 7.38 6.44 3n50A1 PHE 280 HZ -0.27 -0.02 -0.06 -0.04 7.32 6.93 3n50A1 ASP 281 H 0.08 0.14 0.11 -0.55 8.40 8.19 3n50A1 ASP 281 HA -0.04 -0.01 0.47 -0.75 4.63 4.30 3n50A1 ASP 281 HB2 0.04 -0.01 0.17 -0.04 2.71 2.87 3n50A1 ASP 281 HB3 0.03 0.05 -0.02 -0.04 2.70 2.72 3n50A1 GLY 282 H -0.08 0.13 0.20 -0.55 8.43 8.14 3n50A1 GLY 282 HA2 0.02 -0.00 0.34 -0.51 4.01 3.86 3n50A1 GLY 282 HA3 0.11 0.12 0.56 -0.51 4.01 4.28 3n50A1 LEU 283 H -0.38 0.44 -0.36 -0.55 8.37 7.53 3n50A1 LEU 283 HA -0.26 0.04 0.56 -0.75 4.35 3.93 3n50A1 LEU 283 HB2 -2.06 0.00 0.08 -0.04 1.64 -0.38 3n50A1 LEU 283 HB3 -0.75 -0.01 0.14 -0.04 1.64 0.98 3n50A1 LEU 283 HG -0.52 0.02 -0.27 -0.04 1.64 0.83 3n50A1 LEU 283 HD13 -0.26 -0.01 -0.06 -0.04 0.93 0.55 3n50A1 LEU 283 HD23 -0.78 -0.01 -0.02 -0.04 0.89 0.03 3n50A1 GLN 284 H -0.01 0.44 0.33 -0.55 8.47 8.68 3n50A1 GLN 284 HA -0.14 0.17 0.92 -0.75 4.36 4.56 3n50A1 GLN 284 HB2 0.04 0.07 0.12 -0.04 2.15 2.34 3n50A1 GLN 284 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.95 3n50A1 GLN 284 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 3n50A1 GLN 284 HG3 -0.07 -0.03 0.13 -0.04 2.39 2.38 3n50A1 GLN 284 HE21 -0.14 -0.04 -0.00 -0.04 6.97 6.75 3n50A1 GLN 284 HE22 -0.17 -0.01 0.08 -0.04 7.69 7.55 3n50A1 VAL 285 H -0.08 0.23 0.16 -0.55 8.24 7.99 3n50A1 VAL 285 HA -0.04 0.26 0.97 -0.75 4.13 4.56 3n50A1 VAL 285 HB -0.06 0.01 -0.04 -0.04 2.12 1.98 3n50A1 VAL 285 HG13 0.16 -0.01 -0.32 -0.04 0.97 0.76 3n50A1 VAL 285 HG23 -0.17 -0.00 -0.25 -0.04 0.95 0.48 3n50A1 VAL 286 H 0.06 0.93 0.33 -0.55 8.24 9.00 3n50A1 VAL 286 HA 0.11 0.22 1.04 -0.75 4.13 4.75 3n50A1 VAL 286 HB 0.05 -0.06 -0.08 -0.04 2.12 1.99 3n50A1 VAL 286 HG13 0.06 0.03 -0.61 -0.04 0.97 0.40 3n50A1 VAL 286 HG23 0.04 -0.01 -0.38 -0.04 0.95 0.56 3n50A1 PHE 287 H 0.27 0.50 0.06 -0.55 8.34 8.62 3n50A1 PHE 287 HA 0.03 0.19 0.83 -0.75 4.62 4.91 3n50A1 PHE 287 HB2 0.02 -0.00 0.08 -0.04 3.15 3.21 3n50A1 PHE 287 HB3 0.07 -0.01 0.02 -0.04 3.06 3.10 3n50A1 PHE 287 HD2 0.06 -0.03 -0.36 -0.04 7.28 6.90 3n50A1 PHE 287 HE2 -0.56 -0.02 -0.21 -0.04 7.38 6.55 3n50A1 PHE 287 HZ -0.43 -0.00 -0.21 -0.04 7.32 6.63 3n50A1 GLY 288 H 0.01 0.77 0.10 -0.55 8.43 8.76 3n50A1 GLY 288 HA2 0.03 0.02 0.41 -0.51 4.01 3.96 3n50A1 GLY 288 HA3 0.06 -0.00 0.66 -0.51 4.01 4.22 3n50A1 THR 289 H 0.06 0.05 0.23 -0.55 8.28 8.07 3n50A1 THR 289 HA 0.03 0.20 0.65 -0.75 4.39 4.52 3n50A1 THR 289 HB 0.01 -0.02 -0.00 -0.04 4.32 4.27 3n50A1 THR 289 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 3n50A1 MET 290 H 0.06 0.09 0.17 -0.55 8.47 8.24 3n50A1 MET 290 HA 0.02 0.06 0.59 -0.75 4.52 4.44 3n50A1 MET 290 HB2 0.08 0.06 0.11 -0.04 2.15 2.36 3n50A1 MET 290 HB3 0.02 0.07 0.01 -0.04 2.03 2.09 3n50A1 MET 290 HG2 0.02 -0.10 0.12 -0.04 2.63 2.64 3n50A1 MET 290 HG3 0.01 0.06 0.06 -0.04 2.56 2.65 3n50A1 MET 290 HE3 -0.00 0.01 0.04 -0.04 2.10 2.11 3n50A1 LEU 291 H 0.02 0.13 0.16 -0.55 8.37 8.14 3n50A1 LEU 291 HA 0.03 0.21 0.91 -0.75 4.35 4.76 3n50A1 LEU 291 HB2 0.02 -0.07 0.18 -0.04 1.64 1.73 3n50A1 LEU 291 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 3n50A1 LEU 291 HG 0.02 0.02 -0.07 -0.04 1.64 1.57 3n50A1 LEU 291 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3n50A1 LEU 291 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 3n50A1 VAL 292 H 0.01 0.42 0.19 -0.55 8.24 8.30 3n50A1 VAL 292 HA -0.03 0.13 0.78 -0.75 4.13 4.25 3n50A1 VAL 292 HB -0.25 0.13 0.05 -0.04 2.12 2.01 3n50A1 VAL 292 HG13 -0.50 -0.01 -0.12 -0.04 0.97 0.29 3n50A1 VAL 292 HG23 -0.13 0.04 -0.35 -0.04 0.95 0.47 3n50A1 TRP 293 H 0.18 0.17 0.16 -0.55 7.97 7.94 3n50A1 TRP 293 HA -0.05 0.05 0.63 -0.75 4.62 4.49 3n50A1 TRP 293 HB2 -0.05 -0.00 0.13 -0.04 3.23 3.27 3n50A1 TRP 293 HB3 -0.07 0.00 0.19 -0.04 3.23 3.31 3n50A1 TRP 293 HD1 -0.02 -0.03 0.04 -0.04 7.22 7.16 3n50A1 TRP 293 HE1 -0.01 -0.04 -0.01 -0.04 10.20 10.09 3n50A1 TRP 293 HE3 -0.07 -0.19 -0.14 -0.04 7.59 7.16 3n50A1 TRP 293 HZ2 -0.01 -0.04 -0.09 -0.04 7.44 7.26 3n50A1 TRP 293 HZ3 -0.03 -0.01 -0.46 -0.04 7.13 6.58 3n50A1 TRP 293 HH2 -0.02 -0.03 -0.16 -0.04 7.19 6.94 3n50A1 SER 294 H -0.65 0.17 0.28 -0.55 8.46 7.72 3n50A1 SER 294 HA -0.65 0.34 1.00 -0.75 4.49 4.42 3n50A1 SER 294 HB2 -0.34 -0.07 0.00 -0.04 3.95 3.51 3n50A1 SER 294 HB3 -0.24 -0.00 -0.13 -0.04 3.93 3.52 3n50A1 GLU 295 H -0.47 0.31 0.19 -0.55 8.60 8.08 3n50A1 GLU 295 HA -0.38 0.01 0.66 -0.75 4.29 3.82 3n50A1 GLU 295 HB2 -0.80 0.10 -0.17 -0.04 2.09 1.17 3n50A1 GLU 295 HB3 -0.38 0.02 -0.00 -0.04 1.99 1.58 3n50A1 GLU 295 HG2 -0.07 0.14 -0.21 -0.04 2.34 2.16 3n50A1 GLU 295 HG3 -0.10 -0.05 0.10 -0.04 2.34 2.25 3n50A1 LEU 296 H -0.15 0.11 0.15 -0.55 8.37 7.93 3n50A1 LEU 296 HA -0.08 0.08 0.64 -0.75 4.35 4.24 3n50A1 LEU 296 HB2 -0.10 -0.01 -0.05 -0.04 1.64 1.43 3n50A1 LEU 296 HB3 -0.05 0.00 0.01 -0.04 1.64 1.56 3n50A1 LEU 296 HG 0.00 0.05 -0.34 -0.04 1.64 1.31 3n50A1 LEU 296 HD13 -0.01 0.01 -0.30 -0.04 0.93 0.59 3n50A1 LEU 296 HD23 -0.00 -0.03 -0.31 -0.04 0.89 0.51 3n50A1 ILE 297 H 0.02 0.65 0.49 -0.55 8.25 8.86 3n50A1 ILE 297 HA 0.01 0.15 0.91 -0.75 4.18 4.50 3n50A1 ILE 297 HB 0.04 -0.00 0.23 -0.04 1.89 2.11 3n50A1 ILE 297 HG12 0.03 0.02 -0.08 -0.04 1.49 1.42 3n50A1 ILE 297 HG13 0.02 -0.02 -0.08 -0.04 1.21 1.08 3n50A1 ILE 297 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 3n50A1 ILE 297 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.72 3n50A1 THR 298 H 0.05 0.35 0.41 -0.55 8.28 8.54 3n50A1 THR 298 HA 0.02 0.24 0.60 -0.75 4.39 4.50 3n50A1 THR 298 HB 0.05 0.09 0.18 -0.04 4.32 4.59 3n50A1 THR 298 HG23 0.03 0.04 -0.19 -0.04 1.22 1.06 3n50A1 PRO 299 HA -0.09 0.16 0.39 -0.51 4.44 4.39 3n50A1 PRO 299 HB2 -0.32 0.02 0.04 -0.04 2.28 1.97 3n50A1 PRO 299 HB3 -0.19 0.10 0.20 -0.04 2.02 2.08 3n50A1 PRO 299 HG2 -0.02 0.05 0.10 -0.04 2.03 2.11 3n50A1 PRO 299 HG3 -0.03 0.08 0.09 -0.04 2.03 2.13 3n50A1 PRO 299 HD2 0.03 0.12 0.21 -0.04 3.68 4.00 3n50A1 PRO 299 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 3n50A1 HIS 300 H -0.01 -0.14 -0.92 -0.55 8.41 6.80 3n50A1 HIS 300 HA -0.57 0.35 1.00 -0.75 4.63 4.65 3n50A1 HIS 300 HB2 -0.10 -0.07 -0.00 -0.04 3.26 3.06 3n50A1 HIS 300 HB3 -0.15 0.03 0.17 -0.04 3.20 3.21 3n50A1 HIS 300 HD2 -0.08 -0.04 -0.10 -0.04 6.97 6.71 3n50A1 HIS 300 HE1 -0.11 -0.01 0.02 -0.04 7.75 7.61 3n50A1 ALA 301 H 0.09 0.22 0.13 -0.55 8.40 8.29 3n50A1 ALA 301 HA 0.21 0.50 1.09 -0.75 4.34 5.38 3n50A1 ALA 301 HB3 0.07 -0.01 -0.04 -0.04 1.41 1.39 3n50A1 ILE 302 H 0.16 0.69 0.33 -0.55 8.25 8.88 3n50A1 ILE 302 HA -0.03 0.13 1.15 -0.75 4.18 4.67 3n50A1 ILE 302 HB -0.18 -0.01 0.07 -0.04 1.89 1.72 3n50A1 ILE 302 HG12 -0.19 -0.02 -0.14 -0.04 1.49 1.10 3n50A1 ILE 302 HG13 -0.03 -0.06 -0.29 -0.04 1.21 0.78 3n50A1 ILE 302 HG23 -0.22 0.01 -0.28 -0.04 0.93 0.40 3n50A1 ILE 302 HD13 -0.76 0.01 -0.20 -0.04 0.88 -0.11 3n50A1 ARG 303 H -0.08 0.73 0.33 -0.55 8.46 8.89 3n50A1 ARG 303 HA 0.04 0.21 0.95 -0.75 4.34 4.78 3n50A1 ARG 303 HB2 0.06 -0.06 0.02 -0.04 1.90 1.88 3n50A1 ARG 303 HB3 0.02 -0.01 0.13 -0.04 1.80 1.90 3n50A1 ARG 303 HG2 0.31 0.10 -0.25 -0.04 1.67 1.79 3n50A1 ARG 303 HG3 0.14 -0.01 -0.03 -0.04 1.67 1.73 3n50A1 ARG 303 HD2 0.45 -0.02 -0.11 -0.04 3.22 3.51 3n50A1 ARG 303 HD3 0.18 -0.02 -0.07 -0.04 3.22 3.28 3n50A1 VAL 304 H 0.06 0.73 0.39 -0.55 8.24 8.86 3n50A1 VAL 304 HA 0.03 0.32 1.08 -0.75 4.13 4.81 3n50A1 VAL 304 HB -0.06 0.06 -0.00 -0.04 2.12 2.08 3n50A1 VAL 304 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 3n50A1 VAL 304 HG23 0.01 0.00 -0.28 -0.04 0.95 0.64 3n50A1 GLN 305 H 0.26 0.44 0.16 -0.55 8.47 8.79 3n50A1 GLN 305 HA 0.04 0.30 0.79 -0.75 4.36 4.74 3n50A1 GLN 305 HB2 -0.01 -0.00 -0.10 -0.04 2.15 1.99 3n50A1 GLN 305 HB3 0.07 -0.05 0.08 -0.04 2.02 2.07 3n50A1 GLN 305 HG2 -0.06 0.08 -0.33 -0.04 2.40 2.05 3n50A1 GLN 305 HG3 -0.05 0.08 -0.34 -0.04 2.39 2.04 3n50A1 GLN 305 HE21 -0.19 -0.04 -0.02 -0.04 6.97 6.68 3n50A1 GLN 305 HE22 -0.11 0.03 -0.05 -0.04 7.69 7.52 3n50A1 THR 306 H -0.09 0.60 0.11 -0.55 8.28 8.35 3n50A1 THR 306 HA -0.50 0.08 0.24 -0.75 4.39 3.46 3n50A1 THR 306 HB -0.05 0.17 -0.01 -0.04 4.32 4.38 3n50A1 THR 306 HG23 -0.39 0.05 -0.11 -0.04 1.22 0.72 3n50A1 PRO 307 HA -0.01 0.12 0.64 -0.51 4.44 4.68 3n50A1 PRO 307 HB2 0.01 0.22 -0.04 -0.04 2.28 2.42 3n50A1 PRO 307 HB3 -0.03 0.00 0.11 -0.04 2.02 2.05 3n50A1 PRO 307 HG2 -0.05 0.03 0.01 -0.04 2.03 1.97 3n50A1 PRO 307 HG3 -0.22 0.01 0.03 -0.04 2.03 1.80 3n50A1 PRO 307 HD2 0.03 0.08 0.12 -0.04 3.68 3.87 3n50A1 PRO 307 HD3 -0.73 0.09 0.16 -0.04 3.65 3.13 3n50A1 PRO 308 HA 0.13 0.14 0.25 -0.51 4.44 4.44 3n50A1 PRO 308 HB2 0.07 -0.08 -0.07 -0.04 2.28 2.16 3n50A1 PRO 308 HB3 0.08 0.08 0.07 -0.04 2.02 2.20 3n50A1 PRO 308 HG2 0.04 -0.03 0.06 -0.04 2.03 2.05 3n50A1 PRO 308 HG3 0.05 0.22 0.05 -0.04 2.03 2.31 3n50A1 PRO 308 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 3n50A1 PRO 308 HD3 0.02 0.14 0.17 -0.04 3.65 3.95 3n50A1 ARG 309 H 0.04 0.76 0.25 -0.55 8.46 8.97 3n50A1 ARG 309 HA -0.07 0.09 0.65 -0.75 4.34 4.27 3n50A1 ARG 309 HB2 -0.79 0.10 -0.26 -0.04 1.90 0.90 3n50A1 ARG 309 HB3 -0.45 -0.08 -0.10 -0.04 1.80 1.13 3n50A1 ARG 309 HG2 -0.14 -0.17 0.00 -0.04 1.67 1.32 3n50A1 ARG 309 HG3 -0.18 -0.01 0.08 -0.04 1.67 1.52 3n50A1 ARG 309 HD2 -0.42 -0.02 -0.10 -0.04 3.22 2.64 3n50A1 ARG 309 HD3 -0.79 -0.06 -0.11 -0.04 3.22 2.22 3n50A1 HIS 310 H 0.08 0.15 0.10 -0.55 8.41 8.19 3n50A1 HIS 310 HA -0.01 0.10 0.52 -0.75 4.63 4.49 3n50A1 HIS 310 HB2 -0.02 -0.01 0.13 -0.04 3.26 3.32 3n50A1 HIS 310 HB3 -0.00 0.01 0.01 -0.04 3.20 3.17 3n50A1 HIS 310 HD2 -0.01 -0.02 -0.24 -0.04 6.97 6.66 3n50A1 HIS 310 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 3n50A1 ILE 311 H 0.04 0.10 -0.06 -0.55 8.25 7.78 3n50A1 ILE 311 HA 0.06 0.20 0.97 -0.75 4.18 4.66 3n50A1 ILE 311 HB 0.03 0.00 0.05 -0.04 1.89 1.93 3n50A1 ILE 311 HG12 0.05 0.01 -0.06 -0.04 1.49 1.45 3n50A1 ILE 311 HG13 0.07 0.10 -0.35 -0.04 1.21 0.99 3n50A1 ILE 311 HG23 0.04 0.07 -0.03 -0.04 0.93 0.97 3n50A1 ILE 311 HD13 0.08 -0.06 -0.05 -0.04 0.88 0.81 3n50A1 PRO 312 HA 0.16 0.03 0.27 -0.51 4.44 4.39 3n50A1 PRO 312 HB2 0.09 0.03 -0.02 -0.04 2.28 2.34 3n50A1 PRO 312 HB3 0.13 -0.01 0.13 -0.04 2.02 2.22 3n50A1 PRO 312 HG2 0.09 -0.00 0.08 -0.04 2.03 2.16 3n50A1 PRO 312 HG3 0.13 -0.09 0.01 -0.04 2.03 2.04 3n50A1 PRO 312 HD2 0.06 0.11 0.19 -0.04 3.68 4.01 3n50A1 PRO 312 HD3 0.07 0.24 0.16 -0.04 3.65 4.08 3n50A1 GLY 313 H 0.14 0.60 0.32 -0.55 8.43 8.94 3n50A1 GLY 313 HA2 0.06 -0.05 0.35 -0.51 4.01 3.86 3n50A1 GLY 313 HA3 0.07 0.25 0.88 -0.51 4.01 4.71 3n50A1 VAL 314 H 0.05 0.11 0.17 -0.55 8.24 8.02 3n50A1 VAL 314 HA 0.05 0.17 0.78 -0.75 4.13 4.38 3n50A1 VAL 314 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 3n50A1 VAL 314 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.77 3n50A1 VAL 314 HG23 0.00 -0.02 0.03 -0.04 0.95 0.92 3n50A1 VAL 315 H 0.12 0.72 0.37 -0.55 8.24 8.91 3n50A1 VAL 315 HA 0.06 0.15 0.92 -0.75 4.13 4.51 3n50A1 VAL 315 HB 0.11 -0.02 -0.02 -0.04 2.12 2.15 3n50A1 VAL 315 HG13 0.37 0.04 -0.19 -0.04 0.97 1.15 3n50A1 VAL 315 HG23 0.03 0.01 -0.27 -0.04 0.95 0.67 3n50A1 GLU 316 H 0.00 0.12 0.15 -0.55 8.60 8.32 3n50A1 GLU 316 HA -0.04 0.27 0.84 -0.75 4.29 4.61 3n50A1 GLU 316 HB2 -0.01 -0.07 0.14 -0.04 2.09 2.11 3n50A1 GLU 316 HB3 -0.02 0.11 -0.01 -0.04 1.99 2.03 3n50A1 GLU 316 HG2 -0.01 0.08 -0.04 -0.04 2.34 2.33 3n50A1 GLU 316 HG3 0.00 -0.09 -0.03 -0.04 2.34 2.17 3n50A1 VAL 317 H -0.11 0.78 0.26 -0.55 8.24 8.62 3n50A1 VAL 317 HA -0.19 0.37 1.12 -0.75 4.13 4.67 3n50A1 VAL 317 HB -0.15 -0.12 0.03 -0.04 2.12 1.84 3n50A1 VAL 317 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.67 3n50A1 VAL 317 HG23 -0.83 -0.01 -0.19 -0.04 0.95 -0.13 3n50A1 THR 318 H -0.01 0.56 0.31 -0.55 8.28 8.60 3n50A1 THR 318 HA 0.01 0.14 0.86 -0.75 4.39 4.64 3n50A1 THR 318 HB 0.04 0.24 0.10 -0.04 4.32 4.66 3n50A1 THR 318 HG23 0.01 -0.00 -0.35 -0.04 1.22 0.83 3n50A1 LEU 319 H 0.08 0.37 0.15 -0.55 8.37 8.42 3n50A1 LEU 319 HA -0.01 0.33 1.07 -0.75 4.35 4.99 3n50A1 LEU 319 HB2 0.10 -0.08 -0.09 -0.04 1.64 1.52 3n50A1 LEU 319 HB3 -0.13 0.05 0.03 -0.04 1.64 1.55 3n50A1 LEU 319 HG -0.05 -0.06 -0.26 -0.04 1.64 1.23 3n50A1 LEU 319 HD13 -0.24 0.00 -0.28 -0.04 0.93 0.38 3n50A1 LEU 319 HD23 -0.27 0.02 -0.30 -0.04 0.89 0.29 3n50A1 SER 320 H 0.09 0.55 0.27 -0.55 8.46 8.82 3n50A1 SER 320 HA 0.21 0.05 0.68 -0.75 4.49 4.69 3n50A1 SER 320 HB2 0.03 0.17 -0.08 -0.04 3.95 4.02 3n50A1 SER 320 HB3 0.05 0.04 -0.41 -0.04 3.93 3.57 3n50A1 TYR 321 H 0.29 0.57 0.08 -0.55 8.29 8.69 3n50A1 TYR 321 HA 0.13 0.11 0.78 -0.75 4.56 4.83 3n50A1 TYR 321 HB2 0.36 -0.03 -0.10 -0.04 3.06 3.25 3n50A1 TYR 321 HB3 0.48 0.01 0.07 -0.04 2.98 3.50 3n50A1 TYR 321 HD2 0.18 0.07 -0.01 -0.04 7.15 7.36 3n50A1 TYR 321 HE2 0.06 -0.00 -0.04 -0.04 6.85 6.82 3n50A1 LYS 322 H -0.14 0.17 0.09 -0.55 8.42 7.98 3n50A1 LYS 322 HA -0.16 0.03 0.36 -0.75 4.32 3.80 3n50A1 LYS 322 HB2 -0.29 0.16 -0.09 -0.04 1.87 1.61 3n50A1 LYS 322 HB3 -0.18 0.00 0.21 -0.04 1.79 1.79 3n50A1 LYS 322 HG2 -0.31 0.01 0.05 -0.04 1.46 1.17 3n50A1 LYS 322 HG3 -1.04 -0.03 -0.05 -0.04 1.46 0.30 3n50A1 LYS 322 HD2 -0.39 0.02 -0.05 -0.04 1.69 1.23 3n50A1 LYS 322 HD3 -0.19 -0.00 0.01 -0.04 1.68 1.46 3n50A1 LYS 322 HE2 -0.15 -0.01 0.00 -0.04 2.99 2.79 3n50A1 LYS 322 HE3 -0.34 0.01 -0.02 -0.04 2.99 2.61 3n50A1 SER 323 H -0.04 0.09 -0.12 -0.55 8.46 7.84 3n50A1 SER 323 HA -0.03 0.01 0.27 -0.75 4.49 3.98 3n50A1 SER 323 HB2 -0.05 0.23 -0.04 -0.04 3.95 4.05 3n50A1 SER 323 HB3 -0.04 -0.01 0.02 -0.04 3.93 3.86 3n50A1 LYS 324 H -0.07 0.69 -0.67 -0.55 8.42 7.81 3n50A1 LYS 324 HA -0.15 0.01 0.56 -0.75 4.32 4.00 3n50A1 LYS 324 HB2 -0.09 -0.00 0.14 -0.04 1.87 1.88 3n50A1 LYS 324 HB3 -0.06 0.33 0.15 -0.04 1.79 2.16 3n50A1 LYS 324 HG2 -0.23 -0.01 -0.06 -0.04 1.46 1.11 3n50A1 LYS 324 HG3 -0.78 -0.02 -0.29 -0.04 1.46 0.32 3n50A1 LYS 324 HD2 -0.21 -0.02 0.05 -0.04 1.69 1.46 3n50A1 LYS 324 HD3 -0.10 0.01 0.04 -0.04 1.68 1.59 3n50A1 LYS 324 HE2 -0.15 -0.00 -0.05 -0.04 2.99 2.75 3n50A1 LYS 324 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.89 3n50A1 GLN 325 H -0.29 0.17 0.15 -0.55 8.47 7.96 3n50A1 GLN 325 HA -0.19 0.15 1.12 -0.75 4.36 4.68 3n50A1 GLN 325 HB2 -0.07 0.07 -0.19 -0.04 2.15 1.91 3n50A1 GLN 325 HB3 -0.09 -0.07 0.09 -0.04 2.02 1.91 3n50A1 GLN 325 HG2 -0.01 0.14 -0.17 -0.04 2.40 2.32 3n50A1 GLN 325 HG3 -0.00 0.02 -0.08 -0.04 2.39 2.28 3n50A1 GLN 325 HE21 0.00 -0.00 -0.07 -0.04 6.97 6.85 3n50A1 GLN 325 HE22 0.01 0.02 -0.13 -0.04 7.69 7.54 3n50A1 PHE 326 H 0.13 0.51 0.17 -0.55 8.34 8.60 3n50A1 PHE 326 HA 0.03 0.13 0.86 -0.75 4.62 4.89 3n50A1 PHE 326 HB2 0.02 -0.04 -0.12 -0.04 3.15 2.97 3n50A1 PHE 326 HB3 0.04 0.11 0.06 -0.04 3.06 3.24 3n50A1 PHE 326 HD2 0.05 0.01 -0.21 -0.04 7.28 7.09 3n50A1 PHE 326 HE2 0.15 -0.03 -0.11 -0.04 7.38 7.35 3n50A1 PHE 326 HZ 0.24 0.03 -0.07 -0.04 7.32 7.47 3n50A1 CYS 327 H 0.17 0.18 0.17 -0.55 8.50 8.48 3n50A1 CYS 327 HA 0.08 0.02 0.32 -0.75 4.58 4.25 3n50A1 CYS 327 HB2 0.08 0.14 0.03 -0.04 2.97 3.18 3n50A1 CYS 327 HB3 0.05 0.08 0.18 -0.04 2.97 3.23 3n50A1 LYS 328 H 0.05 0.09 -0.37 -0.55 8.42 7.63 3n50A1 LYS 328 HA 0.02 0.14 0.33 -0.75 4.32 4.05 3n50A1 LYS 328 HB2 0.01 0.00 -0.02 -0.04 1.87 1.82 3n50A1 LYS 328 HB3 0.01 0.01 -0.10 -0.04 1.79 1.67 3n50A1 LYS 328 HG2 0.00 0.04 -0.10 -0.04 1.46 1.36 3n50A1 LYS 328 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 3n50A1 LYS 328 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3n50A1 LYS 328 HD3 0.01 0.05 0.04 -0.04 1.68 1.74 3n50A1 LYS 328 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 3n50A1 LYS 328 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3n50A1 GLY 329 H 0.04 -0.07 -0.27 -0.55 8.43 7.58 3n50A1 GLY 329 HA2 0.02 0.07 0.41 -0.51 4.01 3.99 3n50A1 GLY 329 HA3 0.03 -0.04 0.26 -0.51 4.01 3.75 3n50A1 ALA 330 H 0.03 -0.00 -0.15 -0.55 8.40 7.73 3n50A1 ALA 330 HA 0.02 0.23 0.84 -0.75 4.34 4.68 3n50A1 ALA 330 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 3n50A1 PRO 331 HA 0.01 0.06 0.58 -0.51 4.44 4.59 3n50A1 PRO 331 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.22 3n50A1 PRO 331 HB3 -0.00 0.02 -0.02 -0.04 2.02 1.97 3n50A1 PRO 331 HG2 0.00 -0.07 -0.01 -0.04 2.03 1.92 3n50A1 PRO 331 HG3 0.01 0.13 -0.07 -0.04 2.03 2.06 3n50A1 PRO 331 HD2 0.01 0.01 0.11 -0.04 3.68 3.76 3n50A1 PRO 331 HD3 0.01 0.31 -0.21 -0.04 3.65 3.72 3n50A1 GLY 332 H -0.01 0.33 0.29 -0.55 8.43 8.49 3n50A1 GLY 332 HA2 0.00 0.12 0.66 -0.51 4.01 4.28 3n50A1 GLY 332 HA3 -0.01 -0.03 0.29 -0.51 4.01 3.74 3n50A1 ARG 333 H -0.01 0.18 0.12 -0.55 8.46 8.20 3n50A1 ARG 333 HA -0.03 0.28 1.02 -0.75 4.34 4.85 3n50A1 ARG 333 HB2 -0.01 -0.02 -0.05 -0.04 1.90 1.77 3n50A1 ARG 333 HB3 -0.01 0.07 -0.13 -0.04 1.80 1.69 3n50A1 ARG 333 HG2 -0.01 -0.01 0.11 -0.04 1.67 1.72 3n50A1 ARG 333 HG3 -0.03 -0.03 0.08 -0.04 1.67 1.65 3n50A1 ARG 333 HD2 -0.01 0.06 -0.04 -0.04 3.22 3.19 3n50A1 ARG 333 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 3n50A1 PHE 334 H 0.02 0.54 0.22 -0.55 8.34 8.58 3n50A1 PHE 334 HA -0.10 0.21 0.82 -0.75 4.62 4.79 3n50A1 PHE 334 HB2 -0.24 -0.02 -0.12 -0.04 3.15 2.74 3n50A1 PHE 334 HB3 -0.27 -0.01 -0.01 -0.04 3.06 2.73 3n50A1 PHE 334 HD2 -0.19 0.02 -0.31 -0.04 7.28 6.76 3n50A1 PHE 334 HE2 -0.69 0.03 -0.36 -0.04 7.38 6.32 3n50A1 PHE 334 HZ -0.20 -0.07 -0.41 -0.04 7.32 6.60 3n50A1 VAL 335 H -0.75 0.68 0.25 -0.55 8.24 7.88 3n50A1 VAL 335 HA -0.08 0.18 1.02 -0.75 4.13 4.49 3n50A1 VAL 335 HB -0.28 0.09 0.20 -0.04 2.12 2.09 3n50A1 VAL 335 HG13 -0.13 -0.04 -0.25 -0.04 0.97 0.52 3n50A1 VAL 335 HG23 -0.09 -0.01 -0.13 -0.04 0.95 0.68 3n50A1 TYR 336 H 0.19 0.74 0.28 -0.55 8.29 8.95 3n50A1 TYR 336 HA -0.00 0.24 0.83 -0.75 4.56 4.88 3n50A1 TYR 336 HB2 0.12 0.18 0.15 -0.04 3.06 3.46 3n50A1 TYR 336 HB3 0.14 -0.10 -0.14 -0.04 2.98 2.84 3n50A1 TYR 336 HD2 0.26 -0.02 -0.34 -0.04 7.15 7.01 3n50A1 TYR 336 HE2 0.32 0.03 -0.16 -0.04 6.85 7.00 3n50A1 THR 337 H 0.05 0.67 0.41 -0.55 8.28 8.86 3n50A1 THR 337 HA 0.14 0.12 0.86 -0.75 4.39 4.75 3n50A1 THR 337 HB 0.10 -0.01 0.02 -0.04 4.32 4.39 3n50A1 THR 337 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 3n50A1 ALA 338 H 0.24 0.20 0.23 -0.55 8.40 8.53 3n50A1 ALA 338 HA 0.43 0.13 1.07 -0.75 4.34 5.22 3n50A1 ALA 338 HB3 0.15 0.05 0.06 -0.04 1.41 1.63 3n50A1 LEU 339 H -0.02 0.20 0.17 -0.55 8.37 8.18 3n50A1 LEU 339 HA 0.08 0.12 0.42 -0.75 4.35 4.21 3n50A1 LEU 339 HB2 -0.26 -0.00 0.12 -0.04 1.64 1.46 3n50A1 LEU 339 HB3 -0.25 0.06 0.12 -0.04 1.64 1.53 3n50A1 LEU 339 HG -1.18 -0.03 0.05 -0.04 1.64 0.44 3n50A1 LEU 339 HD13 -0.48 0.01 0.03 -0.04 0.93 0.45 3n50A1 LEU 339 HD23 -0.31 0.01 0.00 -0.04 0.89 0.56 3n50A1 ASN 340 H 0.09 -0.09 -0.83 -0.55 8.53 7.16 3n50A1 ASN 340 HA 0.04 0.27 0.84 -0.75 4.76 5.15 3n50A1 ASN 340 HB2 0.03 -0.00 -0.04 -0.04 2.88 2.82 3n50A1 ASN 340 HB3 0.01 0.05 0.08 -0.04 2.79 2.90 3n50A1 ASN 340 HD21 -0.05 0.02 -0.06 -0.04 7.03 6.91 3n50A1 ASN 340 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.70 3n50A1 GLU 341 H 0.13 0.22 -0.01 -0.55 8.60 8.38 3n50A1 GLU 341 HA 0.07 0.16 0.60 -0.75 4.29 4.38 3n50A1 GLU 341 HB2 0.13 -0.09 0.13 -0.04 2.09 2.22 3n50A1 GLU 341 HB3 0.09 0.03 0.11 -0.04 1.99 2.17 3n50A1 GLU 341 HG2 0.10 0.09 0.14 -0.04 2.34 2.62 3n50A1 GLU 341 HG3 0.15 0.00 0.25 -0.04 2.34 2.70 3n50A1 PRO 342 HA 0.07 0.11 0.30 -0.51 4.44 4.42 3n50A1 PRO 342 HB2 0.04 -0.01 0.09 -0.04 2.28 2.36 3n50A1 PRO 342 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 3n50A1 PRO 342 HG2 0.03 0.06 0.12 -0.04 2.03 2.20 3n50A1 PRO 342 HG3 0.03 0.11 0.15 -0.04 2.03 2.28 3n50A1 PRO 342 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 3n50A1 PRO 342 HD3 0.05 0.19 0.32 -0.04 3.65 4.17 3n50A1 THR 343 H 0.08 0.14 -0.12 -0.55 8.28 7.82 3n50A1 THR 343 HA 0.12 0.07 0.38 -0.75 4.39 4.20 3n50A1 THR 343 HB 0.07 0.06 -0.06 -0.04 4.32 4.35 3n50A1 THR 343 HG23 0.06 0.02 0.04 -0.04 1.22 1.30 3n50A1 ILE 344 H 0.13 0.08 -0.33 -0.55 8.25 7.59 3n50A1 ILE 344 HA 0.11 0.05 0.45 -0.75 4.18 4.03 3n50A1 ILE 344 HB 0.20 0.01 0.07 -0.04 1.89 2.13 3n50A1 ILE 344 HG12 0.33 0.00 -0.02 -0.04 1.49 1.76 3n50A1 ILE 344 HG13 0.19 0.02 0.01 -0.04 1.21 1.38 3n50A1 ILE 344 HG23 0.39 0.01 -0.19 -0.04 0.93 1.10 3n50A1 ILE 344 HD13 0.12 -0.03 -0.04 -0.04 0.88 0.90 3n50A1 ASP 345 H 0.17 0.59 -0.10 -0.55 8.40 8.50 3n50A1 ASP 345 HA 0.31 0.04 0.36 -0.75 4.63 4.59 3n50A1 ASP 345 HB2 0.10 0.04 0.03 -0.04 2.71 2.83 3n50A1 ASP 345 HB3 0.11 0.01 -0.01 -0.04 2.70 2.78 3n50A1 TYR 346 H 0.23 0.70 -0.19 -0.55 8.29 8.49 3n50A1 TYR 346 HA 0.05 0.02 0.51 -0.75 4.56 4.39 3n50A1 TYR 346 HB2 0.03 0.01 0.06 -0.04 3.06 3.13 3n50A1 TYR 346 HB3 0.03 0.08 0.13 -0.04 2.98 3.18 3n50A1 TYR 346 HD2 0.02 -0.01 0.05 -0.04 7.15 7.17 3n50A1 TYR 346 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 3n50A1 GLY 347 H 0.04 0.43 -0.03 -0.55 8.43 8.32 3n50A1 GLY 347 HA2 -0.26 -0.01 0.39 -0.51 4.01 3.62 3n50A1 GLY 347 HA3 -0.18 0.08 0.32 -0.51 4.01 3.72 3n50A1 PHE 348 H 0.13 0.33 -0.48 -0.55 8.34 7.78 3n50A1 PHE 348 HA -0.01 0.01 0.41 -0.75 4.62 4.28 3n50A1 PHE 348 HB2 0.02 0.14 0.16 -0.04 3.15 3.42 3n50A1 PHE 348 HB3 0.00 -0.04 -0.00 -0.04 3.06 2.98 3n50A1 PHE 348 HD2 0.01 0.09 -0.03 -0.04 7.28 7.31 3n50A1 PHE 348 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 3n50A1 PHE 348 HZ 0.03 -0.04 -0.03 -0.04 7.32 7.24 3n50A1 GLN 349 H 0.15 0.49 -0.02 -0.55 8.47 8.55 3n50A1 GLN 349 HA 0.09 0.02 0.50 -0.75 4.36 4.21 3n50A1 GLN 349 HB2 0.20 0.10 0.26 -0.04 2.15 2.68 3n50A1 GLN 349 HB3 0.12 -0.03 0.01 -0.04 2.02 2.08 3n50A1 GLN 349 HG2 0.08 -0.03 0.05 -0.04 2.40 2.46 3n50A1 GLN 349 HG3 0.12 0.05 0.08 -0.04 2.39 2.61 3n50A1 GLN 349 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.94 3n50A1 GLN 349 HE22 0.05 -0.01 -0.00 -0.04 7.69 7.69 3n50A1 ARG 350 H -0.10 0.51 -0.01 -0.55 8.46 8.31 3n50A1 ARG 350 HA -0.05 0.00 0.41 -0.75 4.34 3.95 3n50A1 ARG 350 HB2 -0.20 0.12 0.14 -0.04 1.90 1.93 3n50A1 ARG 350 HB3 -0.15 -0.02 0.02 -0.04 1.80 1.60 3n50A1 ARG 350 HG2 -0.37 -0.04 0.03 -0.04 1.67 1.25 3n50A1 ARG 350 HG3 -0.74 0.19 -0.04 -0.04 1.67 1.04 3n50A1 ARG 350 HD2 -0.77 -0.04 -0.05 -0.04 3.22 2.31 3n50A1 ARG 350 HD3 -0.43 -0.01 -0.02 -0.04 3.22 2.72 3n50A1 LEU 351 H -0.07 0.49 -0.17 -0.55 8.37 8.08 3n50A1 LEU 351 HA -0.03 -0.02 0.34 -0.75 4.35 3.89 3n50A1 LEU 351 HB2 -0.01 0.11 0.15 -0.04 1.64 1.85 3n50A1 LEU 351 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 3n50A1 LEU 351 HG -0.11 0.05 0.07 -0.04 1.64 1.61 3n50A1 LEU 351 HD13 -0.16 -0.02 -0.09 -0.04 0.93 0.63 3n50A1 LEU 351 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 3n50A1 GLN 352 H 0.04 0.45 -0.28 -0.55 8.47 8.13 3n50A1 GLN 352 HA 0.03 -0.05 0.35 -0.75 4.36 3.94 3n50A1 GLN 352 HB2 0.06 -0.02 0.16 -0.04 2.15 2.31 3n50A1 GLN 352 HB3 0.04 0.16 0.23 -0.04 2.02 2.41 3n50A1 GLN 352 HG2 0.02 -0.07 0.03 -0.04 2.40 2.35 3n50A1 GLN 352 HG3 0.02 0.07 -0.11 -0.04 2.39 2.33 3n50A1 GLN 352 HE21 0.01 0.16 0.11 -0.04 6.97 7.20 3n50A1 GLN 352 HE22 0.03 0.02 0.03 -0.04 7.69 7.72 3n50A1 LYS 353 H 0.01 0.46 -0.23 -0.55 8.42 8.10 3n50A1 LYS 353 HA 0.00 0.11 0.71 -0.75 4.32 4.38 3n50A1 LYS 353 HB2 0.00 0.09 0.14 -0.04 1.87 2.06 3n50A1 LYS 353 HB3 0.00 -0.07 0.05 -0.04 1.79 1.74 3n50A1 LYS 353 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 3n50A1 LYS 353 HG3 0.02 0.10 0.01 -0.04 1.46 1.55 3n50A1 LYS 353 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3n50A1 LYS 353 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 3n50A1 LYS 353 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 3n50A1 LYS 353 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 3n50A1 VAL 354 H -0.01 0.32 0.01 -0.55 8.24 8.01 3n50A1 VAL 354 HA -0.01 0.05 0.41 -0.75 4.13 3.82 3n50A1 VAL 354 HB -0.02 0.00 0.03 -0.04 2.12 2.09 3n50A1 VAL 354 HG13 -0.02 -0.03 0.02 -0.04 0.97 0.90 3n50A1 VAL 354 HG23 -0.02 0.08 -0.00 -0.04 0.95 0.96 3n50A1 ILE 355 H -0.01 0.36 -0.24 -0.55 8.25 7.81 3n50A1 ILE 355 HA -0.02 0.04 0.49 -0.75 4.18 3.94 3n50A1 ILE 355 HB -0.01 0.03 0.05 -0.04 1.89 1.93 3n50A1 ILE 355 HG12 0.00 0.35 0.09 -0.04 1.49 1.89 3n50A1 ILE 355 HG13 0.01 -0.13 0.02 -0.04 1.21 1.08 3n50A1 ILE 355 HG23 -0.02 0.02 -0.14 -0.04 0.93 0.74 3n50A1 ILE 355 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.73 3n50A1 PRO 356 HA -0.08 0.05 0.42 -0.51 4.44 4.32 3n50A1 PRO 356 HB2 -0.16 -0.04 -0.05 -0.04 2.28 1.99 3n50A1 PRO 356 HB3 -0.07 0.00 0.07 -0.04 2.02 1.98 3n50A1 PRO 356 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 3n50A1 PRO 356 HG3 -0.02 0.07 0.10 -0.04 2.03 2.13 3n50A1 PRO 356 HD2 -0.02 0.01 0.18 -0.04 3.68 3.81 3n50A1 PRO 356 HD3 -0.02 0.30 0.32 -0.04 3.65 4.21 3n50A1 ARG 357 H -0.13 0.13 0.17 -0.55 8.46 8.07 3n50A1 ARG 357 HA -0.23 0.15 0.90 -0.75 4.34 4.42 3n50A1 ARG 357 HB2 -0.06 -0.06 0.11 -0.04 1.90 1.85 3n50A1 ARG 357 HB3 -0.05 0.03 0.01 -0.04 1.80 1.74 3n50A1 ARG 357 HG2 -0.06 0.03 -0.09 -0.04 1.67 1.51 3n50A1 ARG 357 HG3 -0.06 0.11 -0.11 -0.04 1.67 1.57 3n50A1 ARG 357 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 3n50A1 ARG 357 HD3 -0.02 -0.05 -0.00 -0.04 3.22 3.10 3n50A1 HIS 358 H -0.10 0.14 0.11 -0.55 8.41 8.01 3n50A1 HIS 358 HA 0.00 0.20 0.81 -0.75 4.63 4.89 3n50A1 HIS 358 HB2 0.00 -0.01 -0.06 -0.04 3.26 3.16 3n50A1 HIS 358 HB3 0.00 0.04 0.09 -0.04 3.20 3.29 3n50A1 HIS 358 HD2 0.00 0.04 -0.12 -0.04 6.97 6.85 3n50A1 HIS 358 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.62 3n50A1 PRO 359 HA 0.04 0.01 0.53 -0.51 4.44 4.50 3n50A1 PRO 359 HB2 0.03 0.02 0.15 -0.04 2.28 2.44 3n50A1 PRO 359 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 3n50A1 PRO 359 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 3n50A1 PRO 359 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 3n50A1 PRO 359 HD2 0.09 0.10 0.19 -0.04 3.68 4.02 3n50A1 PRO 359 HD3 0.12 0.17 0.20 -0.04 3.65 4.10 3n50A1 GLY 360 H 0.02 0.11 0.26 -0.55 8.43 8.28 3n50A1 GLY 360 HA2 0.01 -0.01 0.27 -0.51 4.01 3.78 3n50A1 GLY 360 HA3 0.02 0.14 0.72 -0.51 4.01 4.38 3n50A1 ASP 361 H 0.02 0.10 0.14 -0.55 8.40 8.11 3n50A1 ASP 361 HA 0.02 0.12 0.64 -0.75 4.63 4.65 3n50A1 ASP 361 HB2 0.00 0.01 0.16 -0.04 2.71 2.85 3n50A1 ASP 361 HB3 -0.00 0.19 -0.03 -0.04 2.70 2.81 3n50A1 PRO 362 HA -0.00 0.02 0.45 -0.51 4.44 4.40 3n50A1 PRO 362 HB2 -0.00 0.25 -0.07 -0.04 2.28 2.41 3n50A1 PRO 362 HB3 -0.00 -0.06 0.18 -0.04 2.02 2.09 3n50A1 PRO 362 HG2 -0.00 0.00 0.13 -0.04 2.03 2.12 3n50A1 PRO 362 HG3 0.00 0.02 0.12 -0.04 2.03 2.13 3n50A1 PRO 362 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 3n50A1 PRO 362 HD3 0.01 0.26 0.28 -0.04 3.65 4.16 3n50A1 GLU 363 H -0.00 0.05 0.16 -0.55 8.60 8.26 3n50A1 GLU 363 HA -0.00 0.19 0.57 -0.75 4.29 4.29 3n50A1 GLU 363 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 3n50A1 GLU 363 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 3n50A1 GLU 363 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.31 3n50A1 GLU 363 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 3n50A1 ARG 364 H -0.01 0.05 -0.02 -0.55 8.46 7.93 3n50A1 ARG 364 HA -0.00 0.25 0.58 -0.75 4.34 4.41 3n50A1 ARG 364 HB2 -0.00 0.05 0.06 -0.04 1.90 1.97 3n50A1 ARG 364 HB3 -0.01 -0.02 -0.05 -0.04 1.80 1.68 3n50A1 ARG 364 HG2 -0.01 -0.08 0.01 -0.04 1.67 1.54 3n50A1 ARG 364 HG3 -0.02 0.02 -0.39 -0.04 1.67 1.24 3n50A1 ARG 364 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.12 3n50A1 ARG 364 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.04 3n50A1 LEU 365 H 0.00 0.22 0.03 -0.55 8.37 8.08 3n50A1 LEU 365 HA -0.00 0.14 0.58 -0.75 4.35 4.31 3n50A1 LEU 365 HB2 0.02 0.00 0.06 -0.04 1.64 1.68 3n50A1 LEU 365 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.54 3n50A1 LEU 365 HG -0.00 0.01 -0.14 -0.04 1.64 1.47 3n50A1 LEU 365 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.84 3n50A1 LEU 365 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 3n50A1 PRO 366 HA -0.05 0.08 0.44 -0.51 4.44 4.40 3n50A1 PRO 366 HB2 -0.01 -0.18 0.07 -0.04 2.28 2.12 3n50A1 PRO 366 HB3 -0.03 0.05 0.15 -0.04 2.02 2.14 3n50A1 PRO 366 HG2 -0.01 0.06 0.12 -0.04 2.03 2.17 3n50A1 PRO 366 HG3 -0.02 0.10 0.14 -0.04 2.03 2.21 3n50A1 PRO 366 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 3n50A1 PRO 366 HD3 -0.01 0.31 0.32 -0.04 3.65 4.24 3n50A1 LYS 367 H -0.12 0.17 0.19 -0.55 8.42 8.11 3n50A1 LYS 367 HA 0.01 0.17 0.35 -0.75 4.32 4.10 3n50A1 LYS 367 HB2 -0.25 -0.04 0.12 -0.04 1.87 1.67 3n50A1 LYS 367 HB3 -0.38 0.03 0.06 -0.04 1.79 1.46 3n50A1 LYS 367 HG2 -0.44 0.09 0.07 -0.04 1.46 1.15 3n50A1 LYS 367 HG3 -0.34 -0.02 0.11 -0.04 1.46 1.18 3n50A1 LYS 367 HD2 -0.88 -0.04 0.04 -0.04 1.69 0.77 3n50A1 LYS 367 HD3 -2.66 0.03 0.04 -0.04 1.68 -0.95 3n50A1 LYS 367 HE2 -0.52 0.08 0.04 -0.04 2.99 2.55 3n50A1 LYS 367 HE3 -0.45 0.04 0.03 -0.04 2.99 2.56 3n50A1 GLU 368 H -0.02 0.08 -0.21 -0.55 8.60 7.89 3n50A1 GLU 368 HA 0.06 0.08 0.41 -0.75 4.29 4.08 3n50A1 GLU 368 HB2 0.01 0.03 -0.01 -0.04 2.09 2.08 3n50A1 GLU 368 HB3 0.02 0.05 0.03 -0.04 1.99 2.06 3n50A1 GLU 368 HG2 -0.01 0.07 0.02 -0.04 2.34 2.39 3n50A1 GLU 368 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 3n50A1 VAL 369 H 0.02 0.20 -0.31 -0.55 8.24 7.61 3n50A1 VAL 369 HA 0.04 0.03 0.35 -0.75 4.13 3.80 3n50A1 VAL 369 HB 0.03 0.15 0.02 -0.04 2.12 2.27 3n50A1 VAL 369 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 3n50A1 VAL 369 HG23 0.02 -0.03 0.04 -0.04 0.95 0.94 3n50A1 LEU 370 H 0.07 0.35 -0.25 -0.55 8.37 8.00 3n50A1 LEU 370 HA 0.05 0.10 0.40 -0.75 4.35 4.15 3n50A1 LEU 370 HB2 0.21 0.05 0.10 -0.04 1.64 1.96 3n50A1 LEU 370 HB3 0.10 -0.02 -0.04 -0.04 1.64 1.65 3n50A1 LEU 370 HG 0.07 0.12 -0.15 -0.04 1.64 1.64 3n50A1 LEU 370 HD13 0.17 -0.00 -0.01 -0.04 0.93 1.04 3n50A1 LEU 370 HD23 0.04 0.00 -0.13 -0.04 0.89 0.76 3n50A1 LEU 371 H 0.12 0.47 -0.16 -0.55 8.37 8.26 3n50A1 LEU 371 HA 0.04 0.03 0.42 -0.75 4.35 4.09 3n50A1 LEU 371 HB2 0.10 0.08 0.16 -0.04 1.64 1.95 3n50A1 LEU 371 HB3 0.08 -0.04 -0.01 -0.04 1.64 1.63 3n50A1 LEU 371 HG 0.29 0.10 0.05 -0.04 1.64 2.05 3n50A1 LEU 371 HD13 0.23 -0.03 -0.04 -0.04 0.93 1.05 3n50A1 LEU 371 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3n50A1 LYS 372 H 0.06 0.62 -0.03 -0.55 8.42 8.52 3n50A1 LYS 372 HA 0.04 -0.01 0.40 -0.75 4.32 4.00 3n50A1 LYS 372 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 3n50A1 LYS 372 HB3 0.04 0.07 0.19 -0.04 1.79 2.05 3n50A1 LYS 372 HG2 0.04 0.03 -0.39 -0.04 1.46 1.10 3n50A1 LYS 372 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 3n50A1 LYS 372 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 3n50A1 LYS 372 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 3n50A1 LYS 372 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 3n50A1 LYS 372 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3n50A1 ARG 373 H 0.05 0.56 -0.09 -0.55 8.46 8.42 3n50A1 ARG 373 HA 0.05 -0.01 0.40 -0.75 4.34 4.02 3n50A1 ARG 373 HB2 0.04 0.11 0.12 -0.04 1.90 2.12 3n50A1 ARG 373 HB3 0.05 -0.01 0.03 -0.04 1.80 1.83 3n50A1 ARG 373 HG2 0.10 -0.07 0.02 -0.04 1.67 1.67 3n50A1 ARG 373 HG3 0.06 0.07 0.12 -0.04 1.67 1.89 3n50A1 ARG 373 HD2 0.03 0.03 -0.05 -0.04 3.22 3.20 3n50A1 ARG 373 HD3 0.05 0.06 -0.01 -0.04 3.22 3.27 3n50A1 ALA 374 H 0.03 0.61 -0.14 -0.55 8.40 8.35 3n50A1 ALA 374 HA 0.01 0.01 0.42 -0.75 4.34 4.02 3n50A1 ALA 374 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 3n50A1 ALA 375 H 0.02 0.70 -0.11 -0.55 8.40 8.46 3n50A1 ALA 375 HA 0.03 -0.03 0.40 -0.75 4.34 3.98 3n50A1 ALA 375 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 3n50A1 ASP 376 H 0.03 0.54 -0.10 -0.55 8.40 8.33 3n50A1 ASP 376 HA 0.03 -0.03 0.39 -0.75 4.63 4.26 3n50A1 ASP 376 HB2 0.04 0.12 0.18 -0.04 2.71 3.00 3n50A1 ASP 376 HB3 0.03 -0.05 0.04 -0.04 2.70 2.68 3n50A1 LEU 377 H 0.03 0.67 -0.10 -0.55 8.37 8.42 3n50A1 LEU 377 HA 0.03 0.01 0.52 -0.75 4.35 4.16 3n50A1 LEU 377 HB2 0.02 0.11 0.13 -0.04 1.64 1.86 3n50A1 LEU 377 HB3 0.02 -0.05 0.05 -0.04 1.64 1.61 3n50A1 LEU 377 HG 0.03 0.16 0.08 -0.04 1.64 1.87 3n50A1 LEU 377 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 3n50A1 LEU 377 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 3n50A1 VAL 378 H 0.03 0.57 -0.08 -0.55 8.24 8.21 3n50A1 VAL 378 HA 0.03 0.03 0.47 -0.75 4.13 3.91 3n50A1 VAL 378 HB 0.05 0.08 0.14 -0.04 2.12 2.35 3n50A1 VAL 378 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.91 3n50A1 VAL 378 HG23 0.01 0.09 0.03 -0.04 0.95 1.04 3n50A1 GLU 379 H 0.07 0.58 -0.11 -0.55 8.60 8.60 3n50A1 GLU 379 HA 0.18 0.03 0.53 -0.75 4.29 4.28 3n50A1 GLU 379 HB2 0.03 0.12 0.13 -0.04 2.09 2.33 3n50A1 GLU 379 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 3n50A1 GLU 379 HG2 -0.08 -0.02 0.06 -0.04 2.34 2.25 3n50A1 GLU 379 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.24 3n50A1 ALA 380 H 0.06 0.48 -0.12 -0.55 8.40 8.28 3n50A1 ALA 380 HA 0.06 0.01 0.47 -0.75 4.34 4.13 3n50A1 ALA 380 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 3n50A1 LEU 381 H 0.09 0.24 -0.64 -0.55 8.37 7.51 3n50A1 LEU 381 HA 0.01 0.04 0.41 -0.75 4.35 4.06 3n50A1 LEU 381 HB2 -0.02 0.19 0.09 -0.04 1.64 1.86 3n50A1 LEU 381 HB3 -0.06 -0.13 0.17 -0.04 1.64 1.57 3n50A1 LEU 381 HG 0.01 0.48 0.11 -0.04 1.64 2.20 3n50A1 LEU 381 HD13 -0.03 -0.04 0.01 -0.04 0.93 0.83 3n50A1 LEU 381 HD23 -0.00 -0.04 -0.02 -0.04 0.89 0.79 3n50A1 TYR 382 H 0.22 0.36 -0.66 -0.55 8.29 7.66 3n50A1 TYR 382 HA -0.00 0.04 0.71 -0.75 4.56 4.55 3n50A1 TYR 382 HB2 -0.00 0.25 0.14 -0.04 3.06 3.42 3n50A1 TYR 382 HB3 -0.00 -0.07 -0.01 -0.04 2.98 2.86 3n50A1 TYR 382 HD2 -0.00 0.07 0.08 -0.04 7.15 7.26 3n50A1 TYR 382 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 3n50A1 GLY 383 H 0.05 0.13 0.14 -0.55 8.43 8.21 3n50A1 GLY 383 HA2 0.04 -0.02 0.35 -0.51 4.01 3.88 3n50A1 GLY 383 HA3 0.06 0.12 0.50 -0.51 4.01 4.18 3n50A1 MET 384 H -0.01 0.20 -0.90 -0.55 8.47 7.21 3n50A1 MET 384 HA 0.00 0.11 0.20 -0.75 4.52 4.07 3n50A1 MET 384 HB2 0.00 0.14 -0.20 -0.04 2.15 2.05 3n50A1 MET 384 HB3 -0.03 0.03 0.02 -0.04 2.03 2.01 3n50A1 MET 384 HG2 -0.00 -0.00 -0.01 -0.04 2.63 2.57 3n50A1 MET 384 HG3 -0.01 -0.06 0.01 -0.04 2.56 2.47 3n50A1 MET 384 HE3 0.02 0.04 -0.03 -0.04 2.10 2.08