============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 1 0.900 46.657 -1.925 54.482 -99.200 -91.000 HIS 2 0.900 50.183 -7.945 56.688 -99.200 -91.000 HIS 3 0.900 46.616 -2.918 61.250 -99.200 -91.000 HIS 15 0.900 38.726 8.173 86.482 -99.200 -91.000 HIS 16 0.900 43.782 12.081 88.269 -99.200 -91.000 TRP 17 1.040 49.814 13.132 80.532 -99.200 -91.000 TRP6 17 1.020 49.637 11.683 78.653 -99.200 -91.000 TYR 28 0.840 58.355 2.357 72.934 -99.200 -91.000 PHE 53 1.000 37.890 7.989 75.603 -99.200 -91.000 PHE 56 1.000 32.750 -1.260 78.051 -99.200 -91.000 HIS 63 0.900 51.216 9.823 64.360 -99.200 -91.000 TRP 65 1.040 57.247 8.744 64.477 -99.200 -91.000 TRP6 65 1.020 57.164 11.098 64.350 -99.200 -91.000 TRP 81 1.040 44.363 12.559 79.356 -99.200 -91.000 TRP6 81 1.020 43.866 10.503 80.371 -99.200 -91.000 HIS 96 0.900 47.208 1.701 67.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1unnD1 HIS 240 HA -0.29 -0.05 0.17 -0.75 4.63 3.71 1unnD1 HIS 240 HB2 -0.10 -0.03 -0.08 -0.04 3.26 3.00 1unnD1 HIS 240 HB3 -0.26 0.00 -0.04 -0.04 3.20 2.86 1unnD1 HIS 240 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.90 1unnD1 HIS 240 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 1unnD1 HIS 241 H -0.14 0.18 0.07 -0.55 8.41 7.98 1unnD1 HIS 241 HA -0.10 0.15 0.92 -0.75 4.63 4.86 1unnD1 HIS 241 HB2 -0.05 -0.02 0.10 -0.04 3.26 3.24 1unnD1 HIS 241 HB3 -0.04 0.05 0.07 -0.04 3.20 3.25 1unnD1 HIS 241 HD2 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1unnD1 HIS 241 HE1 -0.05 -0.02 -0.04 -0.04 7.75 7.60 1unnD1 HIS 242 H 0.07 0.24 0.20 -0.55 8.41 8.38 1unnD1 HIS 242 HA 0.06 0.26 1.02 -0.75 4.63 5.22 1unnD1 HIS 242 HB2 0.01 -0.03 -0.03 -0.04 3.26 3.17 1unnD1 HIS 242 HB3 0.01 0.03 -0.01 -0.04 3.20 3.19 1unnD1 HIS 242 HD2 -0.00 0.05 -0.10 -0.04 6.97 6.88 1unnD1 HIS 242 HE1 -0.03 -0.03 -0.15 -0.04 7.75 7.50 1unnD1 VAL 243 H 0.14 0.56 0.29 -0.55 8.24 8.69 1unnD1 VAL 243 HA 0.08 0.17 0.77 -0.75 4.13 4.39 1unnD1 VAL 243 HB 0.05 -0.08 0.05 -0.04 2.12 2.10 1unnD1 VAL 243 HG13 0.02 0.01 -0.19 -0.04 0.97 0.76 1unnD1 VAL 243 HG23 0.04 0.01 -0.25 -0.04 0.95 0.71 1unnD1 GLY 244 H 0.06 0.32 0.20 -0.55 8.43 8.46 1unnD1 GLY 244 HA2 0.09 0.14 1.00 -0.51 4.01 4.73 1unnD1 GLY 244 HA3 0.11 0.01 0.32 -0.51 4.01 3.94 1unnD1 VAL 245 H 0.06 0.68 0.46 -0.55 8.24 8.88 1unnD1 VAL 245 HA 0.02 0.18 0.78 -0.75 4.13 4.36 1unnD1 VAL 245 HB 0.00 0.02 0.08 -0.04 2.12 2.19 1unnD1 VAL 245 HG13 -0.01 -0.01 -0.28 -0.04 0.97 0.63 1unnD1 VAL 245 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 1unnD1 GLU 246 H 0.01 0.35 0.24 -0.55 8.60 8.66 1unnD1 GLU 246 HA 0.02 0.22 0.81 -0.75 4.29 4.57 1unnD1 GLU 246 HB2 0.01 0.04 -0.05 -0.04 2.09 2.05 1unnD1 GLU 246 HB3 0.03 0.01 -0.12 -0.04 1.99 1.87 1unnD1 GLU 246 HG2 0.01 -0.06 -0.08 -0.04 2.34 2.17 1unnD1 GLU 246 HG3 0.01 -0.01 -0.24 -0.04 2.34 2.06 1unnD1 ARG 247 H -0.00 0.60 0.35 -0.55 8.46 8.86 1unnD1 ARG 247 HA -0.00 0.19 0.89 -0.75 4.34 4.66 1unnD1 ARG 247 HB2 -0.01 0.01 -0.03 -0.04 1.90 1.83 1unnD1 ARG 247 HB3 -0.02 -0.08 0.07 -0.04 1.80 1.73 1unnD1 ARG 247 HG2 -0.01 0.12 -0.39 -0.04 1.67 1.35 1unnD1 ARG 247 HG3 -0.01 0.04 0.02 -0.04 1.67 1.67 1unnD1 ARG 247 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1unnD1 ARG 247 HD3 -0.02 -0.06 -0.06 -0.04 3.22 3.03 1unnD1 THR 248 H -0.00 0.20 0.11 -0.55 8.28 8.04 1unnD1 THR 248 HA -0.02 0.24 0.99 -0.75 4.39 4.84 1unnD1 THR 248 HB 0.01 -0.05 0.16 -0.04 4.32 4.40 1unnD1 THR 248 HG23 0.01 0.05 -0.07 -0.04 1.22 1.16 1unnD1 MET 249 H -0.03 0.45 0.08 -0.55 8.47 8.43 1unnD1 MET 249 HA -0.01 0.03 0.48 -0.75 4.52 4.26 1unnD1 MET 249 HB2 -0.03 0.07 -0.01 -0.04 2.15 2.14 1unnD1 MET 249 HB3 -0.01 -0.02 0.07 -0.04 2.03 2.02 1unnD1 MET 249 HG2 -0.03 -0.02 -0.04 -0.04 2.63 2.50 1unnD1 MET 249 HG3 -0.02 -0.01 -0.12 -0.04 2.56 2.37 1unnD1 MET 249 HE3 -0.02 -0.01 -0.29 -0.04 2.10 1.74 1unnD1 ALA 250 H -0.00 0.07 0.17 -0.55 8.40 8.10 1unnD1 ALA 250 HA 0.01 0.09 0.47 -0.75 4.34 4.15 1unnD1 ALA 250 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1unnD1 GLU 251 H 0.01 0.06 -0.06 -0.55 8.60 8.06 1unnD1 GLU 251 HA 0.02 0.23 0.78 -0.75 4.29 4.57 1unnD1 GLU 251 HB2 0.04 -0.07 0.00 -0.04 2.09 2.02 1unnD1 GLU 251 HB3 0.06 0.06 -0.02 -0.04 1.99 2.05 1unnD1 GLU 251 HG2 0.04 0.02 0.00 -0.04 2.34 2.36 1unnD1 GLU 251 HG3 0.03 0.04 -0.38 -0.04 2.34 1.98 1unnD1 ASP 252 H 0.04 0.09 0.09 -0.55 8.40 8.07 1unnD1 ASP 252 HA -0.07 0.19 0.21 -0.75 4.63 4.20 1unnD1 ASP 252 HB2 0.07 -0.03 0.04 -0.04 2.71 2.75 1unnD1 ASP 252 HB3 -0.18 -0.10 -0.07 -0.04 2.70 2.31 1unnD1 ILE 253 H -0.13 0.61 0.39 -0.55 8.25 8.57 1unnD1 ILE 253 HA -0.14 0.25 1.13 -0.75 4.18 4.66 1unnD1 ILE 253 HB 0.06 -0.19 0.09 -0.04 1.89 1.81 1unnD1 ILE 253 HG12 0.05 0.22 0.13 -0.04 1.49 1.85 1unnD1 ILE 253 HG13 0.31 -0.04 -0.16 -0.04 1.21 1.29 1unnD1 ILE 253 HG23 -0.01 0.05 -0.04 -0.04 0.93 0.88 1unnD1 ILE 253 HD13 0.07 -0.00 -0.15 -0.04 0.88 0.75 1unnD1 HIS 254 H 0.04 0.02 0.24 -0.55 8.41 8.17 1unnD1 HIS 254 HA 0.09 0.28 0.80 -0.75 4.63 5.04 1unnD1 HIS 254 HB2 -0.37 -0.02 0.00 -0.04 3.26 2.84 1unnD1 HIS 254 HB3 -0.15 0.07 0.04 -0.04 3.20 3.11 1unnD1 HIS 254 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.89 1unnD1 HIS 254 HE1 -0.01 -0.04 -0.08 -0.04 7.75 7.57 1unnD1 HIS 255 H 0.23 0.05 0.15 -0.55 8.41 8.29 1unnD1 HIS 255 HA 0.40 0.32 1.06 -0.75 4.63 5.66 1unnD1 HIS 255 HB2 0.05 -0.06 0.11 -0.04 3.26 3.31 1unnD1 HIS 255 HB3 0.06 -0.06 0.04 -0.04 3.20 3.19 1unnD1 HIS 255 HD2 0.17 0.03 0.01 -0.04 6.97 7.14 1unnD1 HIS 255 HE1 0.09 0.06 -0.03 -0.04 7.75 7.82 1unnD1 TRP 256 H 0.29 0.27 0.17 -0.55 7.97 8.14 1unnD1 TRP 256 HA -1.76 0.11 0.38 -0.75 4.62 2.60 1unnD1 TRP 256 HB2 -0.70 0.10 0.12 -0.04 3.23 2.71 1unnD1 TRP 256 HB3 -0.21 0.01 0.16 -0.04 3.23 3.15 1unnD1 TRP 256 HD1 -0.14 0.01 -0.06 -0.04 7.22 6.99 1unnD1 TRP 256 HE1 -0.13 0.04 -0.05 -0.04 10.20 10.02 1unnD1 TRP 256 HE3 -1.31 0.02 0.01 -0.04 7.59 6.27 1unnD1 TRP 256 HZ2 -0.12 0.03 -0.01 -0.04 7.44 7.29 1unnD1 TRP 256 HZ3 -0.11 0.08 -0.27 -0.04 7.13 6.79 1unnD1 TRP 256 HH2 -0.10 0.09 -0.03 -0.04 7.19 7.11 1unnD1 SER 257 H -0.13 0.13 -0.17 -0.55 8.46 7.74 1unnD1 SER 257 HA -0.61 0.08 0.26 -0.75 4.49 3.47 1unnD1 SER 257 HB2 -0.17 0.07 0.05 -0.04 3.95 3.86 1unnD1 SER 257 HB3 -0.11 0.04 0.09 -0.04 3.93 3.91 1unnD1 GLU 258 H -0.22 0.17 -0.29 -0.55 8.60 7.72 1unnD1 GLU 258 HA -0.18 0.09 0.40 -0.75 4.29 3.85 1unnD1 GLU 258 HB2 -0.07 0.08 0.14 -0.04 2.09 2.20 1unnD1 GLU 258 HB3 -0.07 0.04 -0.03 -0.04 1.99 1.89 1unnD1 GLU 258 HG2 -0.01 0.07 0.05 -0.04 2.34 2.40 1unnD1 GLU 258 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 1unnD1 CYS 259 H -0.69 0.33 -0.15 -0.55 8.50 7.44 1unnD1 CYS 259 HA -0.27 0.05 0.47 -0.75 4.58 4.08 1unnD1 CYS 259 HB2 -0.83 -0.01 0.04 -0.04 2.97 2.14 1unnD1 CYS 259 HB3 -1.23 0.11 0.17 -0.04 2.97 1.98 1unnD1 GLU 260 H -1.38 0.64 -0.01 -0.55 8.60 7.30 1unnD1 GLU 260 HA -0.67 0.02 0.39 -0.75 4.29 3.27 1unnD1 GLU 260 HB2 -1.62 0.01 0.07 -0.04 2.09 0.50 1unnD1 GLU 260 HB3 -0.64 0.09 0.07 -0.04 1.99 1.47 1unnD1 GLU 260 HG2 -0.22 -0.00 -0.06 -0.04 2.34 2.02 1unnD1 GLU 260 HG3 -0.21 -0.03 0.06 -0.04 2.34 2.12 1unnD1 ALA 261 H -0.41 0.44 -0.32 -0.55 8.40 7.56 1unnD1 ALA 261 HA -0.17 0.01 0.33 -0.75 4.34 3.76 1unnD1 ALA 261 HB3 -0.15 0.02 0.09 -0.04 1.41 1.32 1unnD1 ILE 262 H -0.20 0.52 -0.08 -0.55 8.25 7.94 1unnD1 ILE 262 HA -0.07 0.03 0.63 -0.75 4.18 4.01 1unnD1 ILE 262 HB -0.12 0.11 0.20 -0.04 1.89 2.04 1unnD1 ILE 262 HG12 -0.05 -0.03 0.03 -0.04 1.49 1.40 1unnD1 ILE 262 HG13 -0.09 -0.01 0.06 -0.04 1.21 1.13 1unnD1 ILE 262 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1unnD1 ILE 262 HD13 -0.06 0.00 -0.04 -0.04 0.88 0.74 1unnD1 ILE 263 H -0.18 0.60 -0.20 -0.55 8.25 7.92 1unnD1 ILE 263 HA -0.02 -0.01 0.29 -0.75 4.18 3.69 1unnD1 ILE 263 HB -0.15 0.10 0.17 -0.04 1.89 1.97 1unnD1 ILE 263 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.36 1unnD1 ILE 263 HG13 -0.10 0.11 0.02 -0.04 1.21 1.20 1unnD1 ILE 263 HG23 -0.00 -0.03 -0.13 -0.04 0.93 0.73 1unnD1 ILE 263 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 1unnD1 GLU 264 H -0.11 0.66 -0.08 -0.55 8.60 8.53 1unnD1 GLU 264 HA -0.01 -0.03 0.54 -0.75 4.29 4.04 1unnD1 GLU 264 HB2 -0.07 0.12 0.08 -0.04 2.09 2.19 1unnD1 GLU 264 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.91 1unnD1 GLU 264 HG2 -0.12 0.18 0.08 -0.04 2.34 2.45 1unnD1 GLU 264 HG3 -0.10 -0.05 -0.03 -0.04 2.34 2.12 1unnD1 ARG 265 H -0.03 0.35 -0.32 -0.55 8.46 7.91 1unnD1 ARG 265 HA 0.00 0.07 0.59 -0.75 4.34 4.24 1unnD1 ARG 265 HB2 -0.02 0.07 0.16 -0.04 1.90 2.06 1unnD1 ARG 265 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 1unnD1 ARG 265 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 1unnD1 ARG 265 HG3 -0.03 0.00 0.00 -0.04 1.67 1.60 1unnD1 ARG 265 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1unnD1 ARG 265 HD3 -0.05 0.08 -0.04 -0.04 3.22 3.17 1unnD1 LEU 266 H 0.00 0.57 0.01 -0.55 8.37 8.41 1unnD1 LEU 266 HA 0.00 0.05 0.49 -0.75 4.35 4.14 1unnD1 LEU 266 HB2 0.02 0.06 0.04 -0.04 1.64 1.73 1unnD1 LEU 266 HB3 0.02 -0.09 -0.11 -0.04 1.64 1.41 1unnD1 LEU 266 HG -0.01 0.11 -0.04 -0.04 1.64 1.65 1unnD1 LEU 266 HD13 0.00 -0.02 -0.22 -0.04 0.93 0.64 1unnD1 LEU 266 HD23 -0.00 -0.02 -0.22 -0.04 0.89 0.60 1unnD1 TYR 267 H 0.14 0.62 -0.13 -0.55 8.29 8.37 1unnD1 TYR 267 HA -0.01 -0.04 0.34 -0.75 4.56 4.10 1unnD1 TYR 267 HB2 -0.02 0.08 0.10 -0.04 3.06 3.18 1unnD1 TYR 267 HB3 -0.01 0.15 0.08 -0.04 2.98 3.15 1unnD1 TYR 267 HD2 -0.01 0.07 -0.11 -0.04 7.15 7.06 1unnD1 TYR 267 HE2 0.02 -0.01 -0.21 -0.04 6.85 6.61 1unnD1 PRO 268 HA -0.09 0.03 0.43 -0.51 4.44 4.30 1unnD1 PRO 268 HB2 0.00 0.05 -0.07 -0.04 2.28 2.22 1unnD1 PRO 268 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 1unnD1 PRO 268 HG2 0.03 0.12 0.08 -0.04 2.03 2.22 1unnD1 PRO 268 HG3 0.07 0.01 0.08 -0.04 2.03 2.16 1unnD1 PRO 268 HD2 0.08 0.14 -0.43 -0.04 3.68 3.44 1unnD1 PRO 268 HD3 0.23 0.09 0.08 -0.04 3.65 4.01 1unnD1 GLU 269 H -0.03 0.32 -0.36 -0.55 8.60 7.98 1unnD1 GLU 269 HA -0.04 0.03 0.53 -0.75 4.29 4.06 1unnD1 GLU 269 HB2 -0.02 0.10 0.14 -0.04 2.09 2.27 1unnD1 GLU 269 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 1unnD1 GLU 269 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.28 1unnD1 GLU 269 HG3 -0.01 0.12 0.10 -0.04 2.34 2.51 1unnD1 LEU 270 H -0.11 0.62 -0.02 -0.55 8.37 8.31 1unnD1 LEU 270 HA -0.06 0.04 0.45 -0.75 4.35 4.03 1unnD1 LEU 270 HB2 -0.07 -0.02 0.03 -0.04 1.64 1.54 1unnD1 LEU 270 HB3 -0.26 0.10 0.10 -0.04 1.64 1.54 1unnD1 LEU 270 HG -0.10 0.01 -0.24 -0.04 1.64 1.27 1unnD1 LEU 270 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.70 1unnD1 LEU 270 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.64 1unnD1 GLU 271 H -0.32 0.60 -0.16 -0.55 8.60 8.18 1unnD1 GLU 271 HA -0.18 0.04 0.21 -0.75 4.29 3.60 1unnD1 GLU 271 HB2 -0.49 -0.03 0.05 -0.04 2.09 1.58 1unnD1 GLU 271 HB3 -0.17 0.07 0.13 -0.04 1.99 1.98 1unnD1 GLU 271 HG2 -0.06 0.01 -0.18 -0.04 2.34 2.08 1unnD1 GLU 271 HG3 -0.08 0.02 0.01 -0.04 2.34 2.25 1unnD1 ARG 272 H -0.09 0.54 -0.21 -0.55 8.46 8.15 1unnD1 ARG 272 HA -0.03 0.01 0.39 -0.75 4.34 3.95 1unnD1 ARG 272 HB2 -0.04 0.10 0.21 -0.04 1.90 2.14 1unnD1 ARG 272 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.69 1unnD1 ARG 272 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 1unnD1 ARG 272 HG3 -0.03 0.03 0.06 -0.04 1.67 1.69 1unnD1 ARG 272 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1unnD1 ARG 272 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1unnD1 ARG 273 H -0.04 0.59 -0.08 -0.55 8.46 8.38 1unnD1 ARG 273 HA -0.01 0.01 0.50 -0.75 4.34 4.08 1unnD1 ARG 273 HB2 -0.02 0.06 0.11 -0.04 1.90 2.01 1unnD1 ARG 273 HB3 -0.00 -0.05 -0.12 -0.04 1.80 1.59 1unnD1 ARG 273 HG2 -0.00 -0.04 0.06 -0.04 1.67 1.64 1unnD1 ARG 273 HG3 -0.01 0.02 0.07 -0.04 1.67 1.71 1unnD1 ARG 273 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1unnD1 ARG 273 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1unnD1 LEU 274 H -0.04 0.81 -0.14 -0.55 8.37 8.45 1unnD1 LEU 274 HA -0.00 0.02 0.55 -0.75 4.35 4.17 1unnD1 LEU 274 HB2 -0.01 -0.07 0.01 -0.04 1.64 1.52 1unnD1 LEU 274 HB3 -0.04 0.11 0.07 -0.04 1.64 1.74 1unnD1 LEU 274 HG 0.00 0.09 -0.31 -0.04 1.64 1.38 1unnD1 LEU 274 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1unnD1 LEU 274 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1unnD1 ALA 275 H -0.03 0.84 -0.05 -0.55 8.40 8.62 1unnD1 ALA 275 HA -0.01 0.09 0.24 -0.75 4.34 3.91 1unnD1 ALA 275 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1unnD1 LYS 276 H -0.01 0.34 -0.48 -0.55 8.42 7.71 1unnD1 LYS 276 HA -0.01 -0.02 0.30 -0.75 4.32 3.83 1unnD1 LYS 276 HB2 -0.01 0.23 0.12 -0.04 1.87 2.17 1unnD1 LYS 276 HB3 -0.01 -0.08 0.00 -0.04 1.79 1.67 1unnD1 LYS 276 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.38 1unnD1 LYS 276 HG3 -0.01 0.34 0.14 -0.04 1.46 1.89 1unnD1 LYS 276 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1unnD1 LYS 276 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 1unnD1 LYS 276 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 1unnD1 LYS 276 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 1unnD1 VAL 277 H -0.01 0.34 -0.36 -0.55 8.24 7.67 1unnD1 VAL 277 HA -0.01 0.19 1.01 -0.75 4.13 4.56 1unnD1 VAL 277 HB -0.01 -0.05 -0.03 -0.04 2.12 1.99 1unnD1 VAL 277 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1unnD1 VAL 277 HG23 -0.03 -0.02 0.10 -0.04 0.95 0.96 1unnD1 LYS 278 H -0.00 0.39 -0.31 -0.55 8.42 7.94 1unnD1 LYS 278 HA -0.00 0.08 0.79 -0.75 4.32 4.44 1unnD1 LYS 278 HB2 0.00 0.03 -0.32 -0.04 1.87 1.54 1unnD1 LYS 278 HB3 0.01 -0.01 0.06 -0.04 1.79 1.80 1unnD1 LYS 278 HG2 0.01 0.19 -0.00 -0.04 1.46 1.62 1unnD1 LYS 278 HG3 0.01 -0.25 0.01 -0.04 1.46 1.19 1unnD1 LYS 278 HD2 -0.00 0.12 0.12 -0.04 1.69 1.89 1unnD1 LYS 278 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 1unnD1 LYS 278 HE2 0.00 -0.01 0.04 -0.04 2.99 2.97 1unnD1 LYS 278 HE3 0.01 0.08 0.04 -0.04 2.99 3.09 1unnD1 PRO 279 HA -0.00 0.09 0.46 -0.51 4.44 4.49 1unnD1 PRO 279 HB2 0.00 -0.05 0.04 -0.04 2.28 2.24 1unnD1 PRO 279 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 1unnD1 PRO 279 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.02 1unnD1 PRO 279 HG3 -0.00 0.29 0.05 -0.04 2.03 2.33 1unnD1 PRO 279 HD2 -0.00 0.02 0.14 -0.04 3.68 3.79 1unnD1 PRO 279 HD3 -0.01 0.24 -0.17 -0.04 3.65 3.67 1unnD1 ASP 280 H 0.00 0.10 -0.23 -0.55 8.40 7.72 1unnD1 ASP 280 HA 0.01 0.14 0.55 -0.75 4.63 4.57 1unnD1 ASP 280 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 1unnD1 ASP 280 HB3 0.00 -0.00 0.08 -0.04 2.70 2.74 1unnD1 LEU 281 H 0.01 0.45 -0.39 -0.55 8.37 7.90 1unnD1 LEU 281 HA 0.02 0.08 0.20 -0.75 4.35 3.89 1unnD1 LEU 281 HB2 0.05 0.10 0.10 -0.04 1.64 1.85 1unnD1 LEU 281 HB3 0.05 0.01 0.19 -0.04 1.64 1.84 1unnD1 LEU 281 HG 0.02 0.07 -0.35 -0.04 1.64 1.34 1unnD1 LEU 281 HD13 0.04 -0.04 -0.04 -0.04 0.93 0.85 1unnD1 LEU 281 HD23 -0.00 0.05 -0.04 -0.04 0.89 0.85 1unnD1 LEU 282 H 0.02 -0.11 -0.55 -0.55 8.37 7.18 1unnD1 LEU 282 HA 0.03 0.27 0.90 -0.75 4.35 4.79 1unnD1 LEU 282 HB2 0.01 -0.11 0.08 -0.04 1.64 1.58 1unnD1 LEU 282 HB3 0.00 0.05 0.06 -0.04 1.64 1.71 1unnD1 LEU 282 HG 0.01 0.02 -0.07 -0.04 1.64 1.56 1unnD1 LEU 282 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 1unnD1 LEU 282 HD23 -0.00 0.00 0.01 -0.04 0.89 0.85 1unnD1 ILE 283 H 0.04 0.55 0.14 -0.55 8.25 8.43 1unnD1 ILE 283 HA 0.03 0.06 0.92 -0.75 4.18 4.43 1unnD1 ILE 283 HB 0.06 0.04 0.06 -0.04 1.89 2.01 1unnD1 ILE 283 HG12 0.10 0.05 -0.43 -0.04 1.49 1.17 1unnD1 ILE 283 HG13 0.09 0.18 -0.55 -0.04 1.21 0.90 1unnD1 ILE 283 HG23 0.05 0.04 -0.38 -0.04 0.93 0.60 1unnD1 ILE 283 HD13 0.14 -0.02 -0.50 -0.04 0.88 0.45 1unnD1 ALA 284 H 0.04 0.72 0.32 -0.55 8.40 8.93 1unnD1 ALA 284 HA 0.02 0.12 0.84 -0.75 4.34 4.58 1unnD1 ALA 284 HB3 0.02 -0.02 -0.11 -0.04 1.41 1.26 1unnD1 ARG 285 H 0.05 0.38 0.31 -0.55 8.46 8.65 1unnD1 ARG 285 HA 0.04 0.18 0.96 -0.75 4.34 4.76 1unnD1 ARG 285 HB2 0.04 -0.08 -0.13 -0.04 1.90 1.69 1unnD1 ARG 285 HB3 -0.01 -0.04 -0.15 -0.04 1.80 1.56 1unnD1 ARG 285 HG2 0.04 0.01 -0.43 -0.04 1.67 1.25 1unnD1 ARG 285 HG3 0.03 -0.10 -0.93 -0.04 1.67 0.63 1unnD1 ARG 285 HD2 0.03 -0.02 -0.18 -0.04 3.22 3.01 1unnD1 ARG 285 HD3 -0.00 0.02 -0.18 -0.04 3.22 3.01 1unnD1 GLN 286 H -0.23 0.57 0.37 -0.55 8.47 8.63 1unnD1 GLN 286 HA 0.01 0.20 0.92 -0.75 4.36 4.74 1unnD1 GLN 286 HB2 -0.04 0.06 0.17 -0.04 2.15 2.30 1unnD1 GLN 286 HB3 0.05 0.04 -0.08 -0.04 2.02 1.99 1unnD1 GLN 286 HG2 0.04 -0.03 -0.10 -0.04 2.40 2.27 1unnD1 GLN 286 HG3 -0.22 0.03 -0.19 -0.04 2.39 1.97 1unnD1 GLN 286 HE21 -0.16 0.16 0.13 -0.04 6.97 7.06 1unnD1 GLN 286 HE22 -0.63 0.02 -0.11 -0.04 7.69 6.93 1unnD1 GLY 287 H -0.27 0.65 0.44 -0.55 8.43 8.70 1unnD1 GLY 287 HA2 -0.06 0.00 0.42 -0.51 4.01 3.86 1unnD1 GLY 287 HA3 -0.06 0.30 0.59 -0.51 4.01 4.33 1unnD1 VAL 288 H -0.04 0.46 0.24 -0.55 8.24 8.35 1unnD1 VAL 288 HA -0.17 0.22 1.12 -0.75 4.13 4.54 1unnD1 VAL 288 HB 0.04 0.03 -0.01 -0.04 2.12 2.14 1unnD1 VAL 288 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 1unnD1 VAL 288 HG23 -0.00 -0.03 -0.10 -0.04 0.95 0.77 1unnD1 LYS 289 H 0.05 0.61 0.37 -0.55 8.42 8.89 1unnD1 LYS 289 HA 0.10 0.41 1.24 -0.75 4.32 5.31 1unnD1 LYS 289 HB2 0.18 -0.01 -0.17 -0.04 1.87 1.83 1unnD1 LYS 289 HB3 0.09 -0.14 0.04 -0.04 1.79 1.75 1unnD1 LYS 289 HG2 -0.04 -0.04 -0.60 -0.04 1.46 0.74 1unnD1 LYS 289 HG3 0.00 0.05 -0.20 -0.04 1.46 1.27 1unnD1 LYS 289 HD2 0.02 -0.05 -0.23 -0.04 1.69 1.38 1unnD1 LYS 289 HD3 -0.02 -0.01 -0.27 -0.04 1.68 1.34 1unnD1 LYS 289 HE2 -0.02 0.01 -0.20 -0.04 2.99 2.74 1unnD1 LYS 289 HE3 -0.02 -0.01 -0.20 -0.04 2.99 2.72 1unnD1 LEU 290 H -0.05 0.68 0.38 -0.55 8.37 8.83 1unnD1 LEU 290 HA -0.12 0.25 1.03 -0.75 4.35 4.75 1unnD1 LEU 290 HB2 -0.20 -0.02 0.11 -0.04 1.64 1.49 1unnD1 LEU 290 HB3 -0.42 -0.01 0.00 -0.04 1.64 1.17 1unnD1 LEU 290 HG 0.13 0.01 -0.21 -0.04 1.64 1.53 1unnD1 LEU 290 HD13 0.35 0.00 -0.15 -0.04 0.93 1.09 1unnD1 LEU 290 HD23 0.19 0.03 0.08 -0.04 0.89 1.15 1unnD1 LYS 291 H -0.27 0.64 0.31 -0.55 8.42 8.54 1unnD1 LYS 291 HA -0.42 0.26 1.14 -0.75 4.32 4.55 1unnD1 LYS 291 HB2 -0.12 -0.01 -0.06 -0.04 1.87 1.63 1unnD1 LYS 291 HB3 -0.17 -0.12 0.13 -0.04 1.79 1.58 1unnD1 LYS 291 HG2 -0.21 0.11 -0.18 -0.04 1.46 1.13 1unnD1 LYS 291 HG3 -0.07 0.15 -0.18 -0.04 1.46 1.32 1unnD1 LYS 291 HD2 -0.07 -0.07 -0.11 -0.04 1.69 1.39 1unnD1 LYS 291 HD3 0.10 0.03 -0.07 -0.04 1.68 1.70 1unnD1 LYS 291 HE2 0.04 0.05 -0.11 -0.04 2.99 2.93 1unnD1 LYS 291 HE3 -0.01 -0.06 -0.13 -0.04 2.99 2.75 1unnD1 PHE 292 H -0.27 0.79 0.24 -0.55 8.34 8.54 1unnD1 PHE 292 HA -0.13 0.19 0.75 -0.75 4.62 4.68 1unnD1 PHE 292 HB2 -0.08 -0.10 0.06 -0.04 3.15 3.00 1unnD1 PHE 292 HB3 -0.10 -0.02 0.16 -0.04 3.06 3.06 1unnD1 PHE 292 HD2 -0.11 0.02 -0.23 -0.04 7.28 6.92 1unnD1 PHE 292 HE2 -0.14 -0.04 -0.19 -0.04 7.38 6.97 1unnD1 PHE 292 HZ -0.07 0.00 -0.26 -0.04 7.32 6.95 1unnD1 ASP 293 H 0.07 0.46 0.25 -0.55 8.40 8.64 1unnD1 ASP 293 HA -0.25 0.10 0.20 -0.75 4.63 3.93 1unnD1 ASP 293 HB2 -0.03 0.05 0.13 -0.04 2.71 2.81 1unnD1 ASP 293 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.61 1unnD1 ASP 294 H 0.04 0.03 -0.40 -0.55 8.40 7.52 1unnD1 ASP 294 HA 0.12 0.23 0.75 -0.75 4.63 4.98 1unnD1 ASP 294 HB2 0.09 0.05 0.16 -0.04 2.71 2.97 1unnD1 ASP 294 HB3 0.05 0.02 0.05 -0.04 2.70 2.78 1unnD1 PHE 295 H -0.28 0.57 -0.28 -0.55 8.34 7.79 1unnD1 PHE 295 HA 0.01 0.06 0.22 -0.75 4.62 4.16 1unnD1 PHE 295 HB2 0.02 0.23 0.08 -0.04 3.15 3.44 1unnD1 PHE 295 HB3 0.01 -0.05 0.15 -0.04 3.06 3.13 1unnD1 PHE 295 HD2 0.01 -0.00 -0.20 -0.04 7.28 7.05 1unnD1 PHE 295 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 1unnD1 PHE 295 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1unnD1 GLN 296 H 0.14 -0.11 -0.52 -0.55 8.47 7.43 1unnD1 GLN 296 HA 0.12 0.13 0.54 -0.75 4.36 4.40 1unnD1 GLN 296 HB2 0.21 -0.10 0.04 -0.04 2.15 2.27 1unnD1 GLN 296 HB3 0.16 0.07 0.08 -0.04 2.02 2.29 1unnD1 GLN 296 HG2 0.09 0.05 -0.02 -0.04 2.40 2.47 1unnD1 GLN 296 HG3 0.11 0.06 -0.12 -0.04 2.39 2.40 1unnD1 GLN 296 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1unnD1 GLN 296 HE22 0.05 0.05 0.00 -0.04 7.69 7.75 1unnD1 GLN 297 H 0.10 0.34 0.27 -0.55 8.47 8.63 1unnD1 GLN 297 HA -0.20 0.18 0.91 -0.75 4.36 4.50 1unnD1 GLN 297 HB2 -0.06 0.04 -0.05 -0.04 2.15 2.04 1unnD1 GLN 297 HB3 -0.07 -0.02 -0.05 -0.04 2.02 1.85 1unnD1 GLN 297 HG2 0.03 0.03 -0.08 -0.04 2.40 2.34 1unnD1 GLN 297 HG3 0.02 -0.05 -0.19 -0.04 2.39 2.13 1unnD1 GLN 297 HE21 -0.02 0.00 -0.13 -0.04 6.97 6.78 1unnD1 GLN 297 HE22 -0.00 -0.05 -0.16 -0.04 7.69 7.44 1unnD1 THR 298 H -0.07 0.67 0.40 -0.55 8.28 8.73 1unnD1 THR 298 HA 0.07 0.12 0.93 -0.75 4.39 4.76 1unnD1 THR 298 HB 0.20 0.05 -0.15 -0.04 4.32 4.38 1unnD1 THR 298 HG23 0.18 0.02 0.01 -0.04 1.22 1.38 1unnD1 THR 299 H 0.06 0.07 0.10 -0.55 8.28 7.96 1unnD1 THR 299 HA 0.11 0.41 1.27 -0.75 4.39 5.43 1unnD1 THR 299 HB 0.04 -0.14 0.16 -0.04 4.32 4.34 1unnD1 THR 299 HG23 0.16 -0.00 -0.27 -0.04 1.22 1.07 1unnD1 GLN 300 H 0.07 0.01 0.10 -0.55 8.47 8.10 1unnD1 GLN 300 HA 0.08 -0.03 0.36 -0.75 4.36 4.02 1unnD1 GLN 300 HB2 0.08 0.13 -0.12 -0.04 2.15 2.20 1unnD1 GLN 300 HB3 0.09 0.13 0.08 -0.04 2.02 2.28 1unnD1 GLN 300 HG2 0.05 -0.09 -0.04 -0.04 2.40 2.28 1unnD1 GLN 300 HG3 0.05 0.04 0.02 -0.04 2.39 2.46 1unnD1 GLN 300 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 1unnD1 GLN 300 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 1unnD1 GLU 301 H 0.10 0.16 0.12 -0.55 8.60 8.43 1unnD1 GLU 301 HA 0.07 0.23 0.42 -0.75 4.29 4.26 1unnD1 GLU 301 HB2 0.07 -0.02 -0.09 -0.04 2.09 2.01 1unnD1 GLU 301 HB3 0.04 -0.01 -0.18 -0.04 1.99 1.80 1unnD1 GLU 301 HG2 0.41 0.14 -0.60 -0.04 2.34 2.25 1unnD1 GLU 301 HG3 0.13 -0.06 -0.37 -0.04 2.34 2.00 1unnD1 HIS 302 H -0.58 0.59 0.32 -0.55 8.41 8.20 1unnD1 HIS 302 HA 0.08 0.13 0.32 -0.75 4.63 4.40 1unnD1 HIS 302 HB2 0.11 -0.01 0.17 -0.04 3.26 3.50 1unnD1 HIS 302 HB3 0.06 0.04 0.15 -0.04 3.20 3.41 1unnD1 HIS 302 HD2 0.35 0.40 -0.21 -0.04 6.97 7.46 1unnD1 HIS 302 HE1 -0.17 -0.06 -0.02 -0.04 7.75 7.45 1unnD1 VAL 303 H 0.18 0.10 0.13 -0.55 8.24 8.11 1unnD1 VAL 303 HA 0.09 0.33 0.67 -0.75 4.13 4.47 1unnD1 VAL 303 HB 0.15 -0.06 0.14 -0.04 2.12 2.31 1unnD1 VAL 303 HG13 0.04 0.02 -0.12 -0.04 0.97 0.88 1unnD1 VAL 303 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 1unnD1 TRP 304 H 0.15 0.71 0.19 -0.55 7.97 8.47 1unnD1 TRP 304 HA 0.06 0.09 0.58 -0.75 4.62 4.59 1unnD1 TRP 304 HB2 -0.03 0.14 -0.36 -0.04 3.23 2.94 1unnD1 TRP 304 HB3 -0.03 -0.09 -0.09 -0.04 3.23 2.98 1unnD1 TRP 304 HD1 0.05 -0.65 -0.02 -0.04 7.22 6.55 1unnD1 TRP 304 HE1 0.05 -0.05 -0.04 -0.04 10.20 10.12 1unnD1 TRP 304 HE3 0.23 0.34 0.16 -0.04 7.59 8.27 1unnD1 TRP 304 HZ2 0.03 -0.05 -0.01 -0.04 7.44 7.38 1unnD1 TRP 304 HZ3 0.04 0.01 0.03 -0.04 7.13 7.17 1unnD1 TRP 304 HH2 0.02 -0.00 0.00 -0.04 7.19 7.17 1unnD1 PRO 305 HA -0.04 0.33 0.48 -0.51 4.44 4.69 1unnD1 PRO 305 HB2 -0.12 0.05 0.07 -0.04 2.28 2.24 1unnD1 PRO 305 HB3 -0.17 0.02 0.10 -0.04 2.02 1.93 1unnD1 PRO 305 HG2 -0.31 0.03 0.01 -0.04 2.03 1.72 1unnD1 PRO 305 HG3 -0.39 0.04 0.05 -0.04 2.03 1.69 1unnD1 PRO 305 HD2 -1.75 0.03 0.19 -0.04 3.68 2.10 1unnD1 PRO 305 HD3 -0.69 0.16 0.15 -0.04 3.65 3.22 1unnD1 ARG 306 H 0.13 -0.11 -0.18 -0.55 8.46 7.74 1unnD1 ARG 306 HA 0.08 0.34 1.08 -0.75 4.34 5.08 1unnD1 ARG 306 HB2 0.10 0.14 0.03 -0.04 1.90 2.13 1unnD1 ARG 306 HB3 0.04 -0.01 -0.14 -0.04 1.80 1.65 1unnD1 ARG 306 HG2 0.05 -0.13 -0.08 -0.04 1.67 1.46 1unnD1 ARG 306 HG3 0.26 -0.04 -0.33 -0.04 1.67 1.52 1unnD1 ARG 306 HD2 0.12 0.10 -0.04 -0.04 3.22 3.36 1unnD1 ARG 306 HD3 0.05 0.01 -0.05 -0.04 3.22 3.18 1unnD1 LEU 307 H 0.74 -0.06 -0.17 -0.55 8.37 8.33 1unnD1 LEU 307 HA 0.19 -0.20 0.52 -0.75 4.35 4.11 1unnD1 LEU 307 HB2 0.09 -0.13 0.16 -0.04 1.64 1.72 1unnD1 LEU 307 HB3 0.12 -0.10 0.26 -0.04 1.64 1.88 1unnD1 LEU 307 HG 0.18 -0.06 -0.40 -0.04 1.64 1.32 1unnD1 LEU 307 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.78 1unnD1 LEU 307 HD23 -0.26 -0.00 -0.17 -0.04 0.89 0.42 1unnD1 ASN 308 H 0.26 0.25 0.02 -0.55 8.53 8.52 1unnD1 ASN 308 HA 0.20 0.18 0.78 -0.75 4.76 5.17 1unnD1 ASN 308 HB2 0.40 0.19 -0.46 -0.04 2.88 2.98 1unnD1 ASN 308 HB3 0.22 -0.07 -0.00 -0.04 2.79 2.90 1unnD1 ASN 308 HD21 0.12 0.00 0.02 -0.04 7.03 7.13 1unnD1 ASN 308 HD22 0.16 0.21 0.06 -0.04 7.74 8.13 1unnD1 LYS 309 H -0.34 0.27 0.14 -0.55 8.42 7.94 1unnD1 LYS 309 HA -0.46 0.13 0.51 -0.75 4.32 3.75 1unnD1 LYS 309 HB2 -2.00 0.10 0.09 -0.04 1.87 0.02 1unnD1 LYS 309 HB3 -0.50 -0.01 0.11 -0.04 1.79 1.35 1unnD1 LYS 309 HG2 -0.27 -0.03 -0.26 -0.04 1.46 0.85 1unnD1 LYS 309 HG3 -0.43 0.00 -0.01 -0.04 1.46 0.98 1unnD1 LYS 309 HD2 -0.17 0.03 -0.04 -0.04 1.69 1.47 1unnD1 LYS 309 HD3 -0.44 0.05 -0.00 -0.04 1.68 1.24 1unnD1 LYS 309 HE2 -0.23 -0.01 -0.00 -0.04 2.99 2.70 1unnD1 LYS 309 HE3 -0.15 -0.03 -0.05 -0.04 2.99 2.72 1unnD1 ALA 310 H -0.13 0.16 0.00 -0.55 8.40 7.89 1unnD1 ALA 310 HA -0.08 0.09 0.43 -0.75 4.34 4.03 1unnD1 ALA 310 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 1unnD1 ASP 311 H -0.13 0.09 -0.39 -0.55 8.40 7.42 1unnD1 ASP 311 HA -0.33 0.10 0.45 -0.75 4.63 4.09 1unnD1 ASP 311 HB2 -0.79 0.01 0.03 -0.04 2.71 1.91 1unnD1 ASP 311 HB3 -0.75 0.03 0.03 -0.04 2.70 1.97 1unnD1 LEU 312 H -0.15 0.32 -0.17 -0.55 8.37 7.81 1unnD1 LEU 312 HA -0.08 0.07 0.41 -0.75 4.35 3.99 1unnD1 LEU 312 HB2 -0.04 0.04 0.23 -0.04 1.64 1.83 1unnD1 LEU 312 HB3 0.01 -0.01 -0.00 -0.04 1.64 1.59 1unnD1 LEU 312 HG -0.01 0.05 0.09 -0.04 1.64 1.73 1unnD1 LEU 312 HD13 0.21 -0.02 -0.05 -0.04 0.93 1.03 1unnD1 LEU 312 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.79 1unnD1 ILE 313 H -0.06 0.69 -0.04 -0.55 8.25 8.29 1unnD1 ILE 313 HA 0.15 0.00 0.47 -0.75 4.18 4.05 1unnD1 ILE 313 HB 0.00 0.08 0.15 -0.04 1.89 2.08 1unnD1 ILE 313 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 1unnD1 ILE 313 HG13 -0.05 0.04 0.03 -0.04 1.21 1.19 1unnD1 ILE 313 HG23 0.27 -0.02 -0.10 -0.04 0.93 1.04 1unnD1 ILE 313 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 1unnD1 ALA 314 H -0.07 0.52 -0.22 -0.55 8.40 8.08 1unnD1 ALA 314 HA -0.09 -0.01 0.42 -0.75 4.34 3.90 1unnD1 ALA 314 HB3 -0.14 0.01 0.07 -0.04 1.41 1.32 1unnD1 THR 315 H -0.11 0.65 -0.12 -0.55 8.28 8.15 1unnD1 THR 315 HA -0.10 0.02 0.54 -0.75 4.39 4.10 1unnD1 THR 315 HB -0.01 0.10 0.16 -0.04 4.32 4.53 1unnD1 THR 315 HG23 0.04 -0.02 -0.03 -0.04 1.22 1.17 1unnD1 ALA 316 H 0.06 0.73 -0.09 -0.55 8.40 8.55 1unnD1 ALA 316 HA 0.16 0.03 0.41 -0.75 4.34 4.19 1unnD1 ALA 316 HB3 0.36 0.01 0.05 -0.04 1.41 1.78 1unnD1 ARG 317 H -0.13 0.56 -0.22 -0.55 8.46 8.13 1unnD1 ARG 317 HA -1.29 -0.06 0.39 -0.75 4.34 2.62 1unnD1 ARG 317 HB2 -1.18 -0.02 0.11 -0.04 1.90 0.77 1unnD1 ARG 317 HB3 -0.41 0.14 0.19 -0.04 1.80 1.68 1unnD1 ARG 317 HG2 -0.68 -0.03 0.01 -0.04 1.67 0.93 1unnD1 ARG 317 HG3 -0.47 0.04 -0.08 -0.04 1.67 1.12 1unnD1 ARG 317 HD2 -0.64 -0.02 0.08 -0.04 3.22 2.60 1unnD1 ARG 317 HD3 -2.41 -0.06 0.07 -0.04 3.22 0.78 1unnD1 LYS 318 H -0.13 0.42 -0.24 -0.55 8.42 7.92 1unnD1 LYS 318 HA -0.09 0.00 0.36 -0.75 4.32 3.84 1unnD1 LYS 318 HB2 -0.09 -0.03 0.11 -0.04 1.87 1.82 1unnD1 LYS 318 HB3 -0.06 0.13 0.16 -0.04 1.79 1.98 1unnD1 LYS 318 HG2 -0.03 0.06 -0.31 -0.04 1.46 1.14 1unnD1 LYS 318 HG3 -0.05 -0.06 0.00 -0.04 1.46 1.31 1unnD1 LYS 318 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.52 1unnD1 LYS 318 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.59 1unnD1 LYS 318 HE2 -0.01 0.04 -0.14 -0.04 2.99 2.83 1unnD1 LYS 318 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.84 1unnD1 THR 319 H 0.04 0.51 -0.08 -0.55 8.28 8.20 1unnD1 THR 319 HA 0.06 0.03 0.51 -0.75 4.39 4.25 1unnD1 THR 319 HB 0.16 0.00 0.12 -0.04 4.32 4.57 1unnD1 THR 319 HG23 0.14 -0.02 -0.11 -0.04 1.22 1.19 1unnD1 TRP 320 H 0.29 0.73 -0.11 -0.55 7.97 8.33 1unnD1 TRP 320 HA 0.16 -0.06 0.33 -0.75 4.62 4.30 1unnD1 TRP 320 HB2 0.29 0.03 0.10 -0.04 3.23 3.60 1unnD1 TRP 320 HB3 -0.11 0.15 0.22 -0.04 3.23 3.44 1unnD1 TRP 320 HD1 0.01 0.06 -0.16 -0.04 7.22 7.09 1unnD1 TRP 320 HE1 0.19 -0.04 -0.05 -0.04 10.20 10.26 1unnD1 TRP 320 HE3 0.24 0.07 -0.05 -0.04 7.59 7.81 1unnD1 TRP 320 HZ2 0.11 0.08 -0.71 -0.04 7.44 6.88 1unnD1 TRP 320 HZ3 0.05 0.01 -0.12 -0.04 7.13 7.03 1unnD1 TRP 320 HH2 0.00 -0.10 -0.48 -0.04 7.19 6.58 1unnD1 ASP 321 H 0.12 0.55 -0.16 -0.55 8.40 8.36 1unnD1 ASP 321 HA 0.05 -0.07 0.30 -0.75 4.63 4.16 1unnD1 ASP 321 HB2 -0.03 0.13 0.17 -0.04 2.71 2.94 1unnD1 ASP 321 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 1unnD1 GLU 322 H -0.06 0.01 0.11 -0.55 8.60 8.11 1unnD1 GLU 322 HA -0.05 -0.22 0.57 -0.75 4.29 3.84 1unnD1 GLU 322 HB2 -0.01 0.53 0.52 -0.04 2.09 3.09 1unnD1 GLU 322 HB3 -0.02 -0.25 -0.04 -0.04 1.99 1.64 1unnD1 GLU 322 HG2 -0.03 -0.15 -0.00 -0.04 2.34 2.12 1unnD1 GLU 322 HG3 -0.03 -0.14 -0.09 -0.04 2.34 2.04 1unnD1 ARG 323 H -0.04 0.67 -0.21 -0.55 8.46 8.33 1unnD1 ARG 323 HA -0.10 0.25 1.20 -0.75 4.34 4.94 1unnD1 ARG 323 HB2 0.14 0.08 -0.08 -0.04 1.90 2.00 1unnD1 ARG 323 HB3 0.03 -0.11 -0.00 -0.04 1.80 1.68 1unnD1 ARG 323 HG2 0.05 0.12 0.04 -0.04 1.67 1.84 1unnD1 ARG 323 HG3 0.09 -0.10 -0.02 -0.04 1.67 1.59 1unnD1 ARG 323 HD2 -0.03 0.13 -0.05 -0.04 3.22 3.23 1unnD1 ARG 323 HD3 0.00 0.01 -0.17 -0.04 3.22 3.02 1unnD1 ARG 324 H -0.24 0.41 0.00 -0.55 8.46 8.08 1unnD1 ARG 324 HA -0.85 0.04 0.31 -0.75 4.34 3.09 1unnD1 ARG 324 HB2 -0.69 0.09 0.18 -0.04 1.90 1.44 1unnD1 ARG 324 HB3 -0.54 -0.12 0.11 -0.04 1.80 1.20 1unnD1 ARG 324 HG2 -0.42 -0.22 -0.18 -0.04 1.67 0.81 1unnD1 ARG 324 HG3 -0.33 -0.01 -0.04 -0.04 1.67 1.25 1unnD1 ARG 324 HD2 -0.70 0.17 -0.04 -0.04 3.22 2.60 1unnD1 ARG 324 HD3 -2.36 -0.08 -0.08 -0.04 3.22 0.66 1unnD1 GLY 325 H -0.27 0.07 -0.24 -0.55 8.43 7.45 1unnD1 GLY 325 HA2 -0.17 0.01 0.21 -0.51 4.01 3.54 1unnD1 GLY 325 HA3 -0.24 0.13 0.14 -0.51 4.01 3.54 1unnD1 GLY 326 H -0.22 0.03 -0.20 -0.55 8.43 7.49 1unnD1 GLY 326 HA2 -0.10 -0.01 0.25 -0.51 4.01 3.64 1unnD1 GLY 326 HA3 -0.09 0.06 0.39 -0.51 4.01 3.87 1unnD1 ARG 327 H -0.26 0.35 -0.44 -0.55 8.46 7.56 1unnD1 ARG 327 HA -0.04 0.06 0.54 -0.75 4.34 4.14 1unnD1 ARG 327 HB2 -0.30 0.15 0.09 -0.04 1.90 1.80 1unnD1 ARG 327 HB3 -0.03 -0.17 0.14 -0.04 1.80 1.71 1unnD1 ARG 327 HG2 -0.10 -0.06 0.01 -0.04 1.67 1.48 1unnD1 ARG 327 HG3 -0.21 0.20 -0.05 -0.04 1.67 1.57 1unnD1 ARG 327 HD2 -0.10 -0.23 0.05 -0.04 3.22 2.89 1unnD1 ARG 327 HD3 -0.15 -0.02 0.02 -0.04 3.22 3.02 1unnD1 GLY 328 H 0.06 0.05 0.18 -0.55 8.43 8.17 1unnD1 GLY 328 HA2 -0.12 0.31 0.75 -0.51 4.01 4.44 1unnD1 GLY 328 HA3 0.00 -0.03 0.30 -0.51 4.01 3.77 1unnD1 VAL 329 H -0.18 0.52 0.33 -0.55 8.24 8.35 1unnD1 VAL 329 HA -0.05 0.18 0.94 -0.75 4.13 4.44 1unnD1 VAL 329 HB 0.15 -0.05 0.10 -0.04 2.12 2.28 1unnD1 VAL 329 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.83 1unnD1 VAL 329 HG23 -0.04 0.03 -0.18 -0.04 0.95 0.72 1unnD1 ARG 330 H -0.16 0.79 0.36 -0.55 8.46 8.90 1unnD1 ARG 330 HA -0.09 0.04 0.40 -0.75 4.34 3.94 1unnD1 ARG 330 HB2 -0.24 -0.06 -0.20 -0.04 1.90 1.36 1unnD1 ARG 330 HB3 -0.23 0.10 -0.11 -0.04 1.80 1.52 1unnD1 ARG 330 HG2 -0.10 -0.04 -0.09 -0.04 1.67 1.41 1unnD1 ARG 330 HG3 -0.12 0.01 -0.03 -0.04 1.67 1.49 1unnD1 ARG 330 HD2 -0.75 0.05 -0.10 -0.04 3.22 2.38 1unnD1 ARG 330 HD3 -0.12 -0.02 -0.09 -0.04 3.22 2.95 1unnD1 LEU 331 H -0.13 0.30 0.23 -0.55 8.37 8.22 1unnD1 LEU 331 HA -0.04 0.32 0.99 -0.75 4.35 4.87 1unnD1 LEU 331 HB2 -0.05 0.07 -0.16 -0.04 1.64 1.46 1unnD1 LEU 331 HB3 -0.09 -0.08 -0.01 -0.04 1.64 1.42 1unnD1 LEU 331 HG -0.02 0.15 -0.10 -0.04 1.64 1.63 1unnD1 LEU 331 HD13 -0.00 -0.01 -0.19 -0.04 0.93 0.69 1unnD1 LEU 331 HD23 -0.03 -0.02 -0.56 -0.04 0.89 0.25 1unnD1 VAL 332 H -0.02 0.49 0.38 -0.55 8.24 8.54 1unnD1 VAL 332 HA -0.00 0.33 1.07 -0.75 4.13 4.77 1unnD1 VAL 332 HB -0.01 -0.06 0.08 -0.04 2.12 2.09 1unnD1 VAL 332 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1unnD1 VAL 332 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 1unnD1 GLY 333 H 0.03 0.63 0.44 -0.55 8.43 8.98 1unnD1 GLY 333 HA2 0.04 0.22 1.22 -0.51 4.01 4.98 1unnD1 GLY 333 HA3 0.07 0.00 0.29 -0.51 4.01 3.87 1unnD1 LEU 334 H 0.04 0.58 0.41 -0.55 8.37 8.86 1unnD1 LEU 334 HA -0.12 0.25 0.90 -0.75 4.35 4.62 1unnD1 LEU 334 HB2 0.02 -0.05 0.10 -0.04 1.64 1.67 1unnD1 LEU 334 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 1unnD1 LEU 334 HG 0.02 -0.05 -0.21 -0.04 1.64 1.35 1unnD1 LEU 334 HD13 0.12 -0.00 -0.12 -0.04 0.93 0.88 1unnD1 LEU 334 HD23 0.01 0.03 0.05 -0.04 0.89 0.94 1unnD1 HIS 335 H -0.48 0.64 0.36 -0.55 8.41 8.38 1unnD1 HIS 335 HA 0.03 0.17 0.80 -0.75 4.63 4.87 1unnD1 HIS 335 HB2 0.06 0.10 -0.05 -0.04 3.26 3.33 1unnD1 HIS 335 HB3 0.03 0.00 -0.08 -0.04 3.20 3.10 1unnD1 HIS 335 HD2 0.01 -0.03 -0.50 -0.04 6.97 6.40 1unnD1 HIS 335 HE1 0.02 0.17 -0.55 -0.04 7.75 7.35 1unnD1 VAL 336 H 0.17 0.71 0.44 -0.55 8.24 9.00 1unnD1 VAL 336 HA 0.11 0.17 1.10 -0.75 4.13 4.76 1unnD1 VAL 336 HB 0.07 0.12 0.10 -0.04 2.12 2.38 1unnD1 VAL 336 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.79 1unnD1 VAL 336 HG23 0.06 0.02 -0.12 -0.04 0.95 0.87 1unnD1 THR 337 H 0.09 0.55 0.31 -0.55 8.28 8.68 1unnD1 THR 337 HA -0.00 0.26 1.02 -0.75 4.39 4.92 1unnD1 THR 337 HB 0.03 -0.13 0.09 -0.04 4.32 4.28 1unnD1 THR 337 HG23 -0.17 0.08 -0.06 -0.04 1.22 1.03 1unnD1 LEU 338 H -0.03 0.85 0.29 -0.55 8.37 8.93 1unnD1 LEU 338 HA 0.03 0.00 0.52 -0.75 4.35 4.15 1unnD1 LEU 338 HB2 0.06 -0.03 0.05 -0.04 1.64 1.68 1unnD1 LEU 338 HB3 0.03 0.08 0.08 -0.04 1.64 1.79 1unnD1 LEU 338 HG 0.03 0.05 -0.18 -0.04 1.64 1.51 1unnD1 LEU 338 HD13 0.02 0.01 -0.08 -0.04 0.93 0.83 1unnD1 LEU 338 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.70 1unnD1 LEU 339 H 0.03 0.16 0.12 -0.55 8.37 8.13 1unnD1 LEU 339 HA 0.03 -0.01 0.51 -0.75 4.35 4.13 1unnD1 LEU 339 HB2 0.02 -0.00 0.04 -0.04 1.64 1.66 1unnD1 LEU 339 HB3 0.02 0.09 -0.06 -0.04 1.64 1.65 1unnD1 LEU 339 HG 0.02 -0.13 -0.26 -0.04 1.64 1.23 1unnD1 LEU 339 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1unnD1 LEU 339 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1unnD1 ASP 340 H 0.06 0.02 0.14 -0.55 8.40 8.08 1unnD1 ASP 340 HA 0.11 0.07 0.38 -0.75 4.63 4.44 1unnD1 ASP 340 HB2 0.08 -0.09 0.10 -0.04 2.71 2.76 1unnD1 ASP 340 HB3 0.08 0.14 0.03 -0.04 2.70 2.90 1unnD1 PRO 341 HA 0.02 0.05 0.40 -0.51 4.44 4.40 1unnD1 PRO 341 HB2 0.02 0.06 -0.08 -0.04 2.28 2.24 1unnD1 PRO 341 HB3 0.02 0.00 0.11 -0.04 2.02 2.10 1unnD1 PRO 341 HG2 0.07 0.03 0.05 -0.04 2.03 2.14 1unnD1 PRO 341 HG3 0.08 0.05 0.08 -0.04 2.03 2.20 1unnD1 PRO 341 HD2 0.04 0.08 0.16 -0.04 3.68 3.91 1unnD1 PRO 341 HD3 0.14 0.13 0.19 -0.04 3.65 4.07 1unnD1 GLN 342 H 0.01 0.06 0.13 -0.55 8.47 8.12 1unnD1 GLN 342 HA 0.01 0.07 0.44 -0.75 4.36 4.14 1unnD1 GLN 342 HB2 0.01 -0.04 0.05 -0.04 2.15 2.12 1unnD1 GLN 342 HB3 0.01 0.05 -0.13 -0.04 2.02 1.91 1unnD1 GLN 342 HG2 0.01 0.00 0.06 -0.04 2.40 2.43 1unnD1 GLN 342 HG3 0.00 -0.01 0.01 -0.04 2.39 2.36 1unnD1 GLN 342 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1unnD1 GLN 342 HE22 0.01 0.08 -0.09 -0.04 7.69 7.65 1unnD1 MET 343 H 0.01 0.14 0.12 -0.55 8.47 8.20 1unnD1 MET 343 HA 0.01 0.06 0.52 -0.75 4.52 4.35 1unnD1 MET 343 HB2 0.01 -0.01 0.19 -0.04 2.15 2.30 1unnD1 MET 343 HB3 0.01 -0.00 0.04 -0.04 2.03 2.04 1unnD1 MET 343 HG2 0.01 0.02 0.00 -0.04 2.63 2.62 1unnD1 MET 343 HG3 0.02 0.10 -0.03 -0.04 2.56 2.61 1unnD1 MET 343 HE3 0.01 -0.00 0.00 -0.04 2.10 2.08 1unnD1 GLU 344 H 0.00 0.15 0.17 -0.55 8.60 8.38 1unnD1 GLU 344 HA 0.00 0.33 1.10 -0.75 4.29 4.97 1unnD1 GLU 344 HB2 0.00 0.01 -0.00 -0.04 2.09 2.06 1unnD1 GLU 344 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 1unnD1 GLU 344 HG2 0.00 0.07 -0.30 -0.04 2.34 2.07 1unnD1 GLU 344 HG3 0.00 0.11 -0.44 -0.04 2.34 1.98 1unnD1 ARG 345 H 0.00 0.08 0.04 -0.55 8.46 8.03 1unnD1 ARG 345 HA 0.00 0.20 0.69 -0.75 4.34 4.47 1unnD1 ARG 345 HB2 0.00 0.01 -0.02 -0.04 1.90 1.86 1unnD1 ARG 345 HB3 0.00 -0.02 0.15 -0.04 1.80 1.88 1unnD1 ARG 345 HG2 0.00 -0.01 -0.08 -0.04 1.67 1.54 1unnD1 ARG 345 HG3 0.00 -0.04 -0.39 -0.04 1.67 1.20 1unnD1 ARG 345 HD2 0.00 -0.00 -0.14 -0.04 3.22 3.03 1unnD1 ARG 345 HD3 0.00 0.04 -0.04 -0.04 3.22 3.19 1unnD1 GLN 346 H 0.00 0.22 0.13 -0.55 8.47 8.27 1unnD1 GLN 346 HA 0.00 0.08 0.68 -0.75 4.36 4.37 1unnD1 GLN 346 HB2 0.00 0.01 -0.00 -0.04 2.15 2.12 1unnD1 GLN 346 HB3 0.00 -0.01 0.15 -0.04 2.02 2.12 1unnD1 GLN 346 HG2 0.00 -0.06 -0.01 -0.04 2.40 2.30 1unnD1 GLN 346 HG3 0.00 0.17 -0.21 -0.04 2.39 2.31 1unnD1 GLN 346 HE21 0.00 -0.09 0.01 -0.04 6.97 6.85 1unnD1 GLN 346 HE22 0.00 0.68 0.05 -0.04 7.69 8.38 1unnD1 LEU 347 H 0.00 0.11 0.13 -0.55 8.37 8.07 1unnD1 LEU 347 HA 0.00 0.09 0.58 -0.75 4.35 4.27 1unnD1 LEU 347 HB2 0.00 -0.01 0.04 -0.04 1.64 1.63 1unnD1 LEU 347 HB3 0.00 0.04 0.10 -0.04 1.64 1.74 1unnD1 LEU 347 HG 0.00 0.04 -0.01 -0.04 1.64 1.63 1unnD1 LEU 347 HD13 0.00 0.01 0.01 -0.04 0.93 0.90 1unnD1 LEU 347 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 1unnD1 VAL 348 H 0.00 0.18 0.16 -0.55 8.24 8.04 1unnD1 VAL 348 HA 0.00 0.30 1.05 -0.75 4.13 4.73 1unnD1 VAL 348 HB 0.00 -0.20 0.13 -0.04 2.12 2.01 1unnD1 VAL 348 HG13 0.00 0.05 -0.10 -0.04 0.97 0.88 1unnD1 VAL 348 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 1unnD1 LEU 349 H 0.00 0.14 0.16 -0.55 8.37 8.12 1unnD1 LEU 349 HA 0.00 0.13 0.20 -0.75 4.35 3.93 1unnD1 LEU 349 HB2 0.00 -0.09 0.09 -0.04 1.64 1.60 1unnD1 LEU 349 HB3 0.00 0.07 -0.01 -0.04 1.64 1.65 1unnD1 LEU 349 HG 0.00 -0.03 -0.00 -0.04 1.64 1.57 1unnD1 LEU 349 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 1unnD1 LEU 349 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1unnD1 GLY 350 H 0.00 -0.10 -0.29 -0.55 8.43 7.50 1unnD1 GLY 350 HA2 0.00 -0.02 0.22 -0.51 4.01 3.70 1unnD1 GLY 350 HA3 0.00 0.18 0.55 -0.51 4.01 4.24 1unnD1 LEU 351 H 0.00 0.00 -0.06 -0.55 8.37 7.76 1unnD1 LEU 351 HA 0.00 0.20 0.22 -0.75 4.35 4.02 1unnD1 LEU 351 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1unnD1 LEU 351 HB3 0.00 0.06 0.04 -0.04 1.64 1.70 1unnD1 LEU 351 HG 0.00 -0.16 -0.02 -0.04 1.64 1.42 1unnD1 LEU 351 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 1unnD1 LEU 351 HD23 0.00 0.03 -0.08 -0.04 0.89 0.81