============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 4 1.000 19.974 36.877 21.912 -99.200 -91.000 PHE 22 1.000 2.101 31.944 17.368 -99.200 -91.000 PHE 31 1.000 19.277 14.562 24.084 -99.200 -91.000 TYR 33 0.840 28.966 16.483 30.125 -99.200 -91.000 PHE 40 1.000 10.139 20.367 23.480 -99.200 -91.000 TRP 43 1.040 11.876 28.973 20.209 -99.200 -91.000 TRP6 43 1.020 11.968 31.193 20.989 -99.200 -91.000 HIS 44 0.900 4.503 30.798 13.849 -99.200 -91.000 TYR 45 0.840 11.652 31.657 10.739 -99.200 -91.000 TYR 53 0.840 5.235 35.727 17.143 -99.200 -91.000 HIS 61 0.900 18.840 22.744 36.535 -99.200 -91.000 PHE 71 1.000 6.208 19.671 28.088 -99.200 -91.000 TYR 77 0.840 3.974 21.014 22.679 -99.200 -91.000 HIS 99 0.900 11.782 6.775 26.692 -99.200 -91.000 HIS 116 0.900 26.082 31.373 10.393 -99.200 -91.000 TRP 120 1.040 19.261 33.222 11.233 -99.200 -91.000 TRP6 120 1.020 17.277 32.522 12.300 -99.200 -91.000 PHE 141 1.000 16.678 33.356 23.956 -99.200 -91.000 TYR 146 0.840 27.269 40.340 22.495 -99.200 -91.000 HIS 164 0.900 22.044 25.485 30.803 -99.200 -91.000 TYR 171 0.840 21.353 22.353 20.212 -99.200 -91.000 PHE 173 1.000 13.787 29.252 15.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wbnA1 VAL 237 HA 0.09 -0.04 0.21 -0.75 4.13 3.63 2wbnA1 VAL 237 HB 0.04 -0.04 0.03 -0.04 2.12 2.11 2wbnA1 VAL 237 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 2wbnA1 VAL 237 HG23 0.00 -0.01 0.04 -0.04 0.95 0.95 2wbnA1 VAL 238 H 0.08 0.16 0.09 -0.55 8.24 8.02 2wbnA1 VAL 238 HA -0.01 0.20 0.96 -0.75 4.13 4.52 2wbnA1 VAL 238 HB 0.02 -0.08 0.13 -0.04 2.12 2.16 2wbnA1 VAL 238 HG13 -0.00 0.04 -0.10 -0.04 0.97 0.87 2wbnA1 VAL 238 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.86 2wbnA1 PRO 239 HA -0.22 0.07 0.64 -0.51 4.44 4.42 2wbnA1 PRO 239 HB2 -0.84 0.01 -0.10 -0.04 2.28 1.30 2wbnA1 PRO 239 HB3 -1.29 -0.03 -0.07 -0.04 2.02 0.60 2wbnA1 PRO 239 HG2 -0.21 0.24 -0.05 -0.04 2.03 1.97 2wbnA1 PRO 239 HG3 -0.62 -0.11 -0.20 -0.04 2.03 1.06 2wbnA1 PRO 239 HD2 -0.18 0.17 0.27 -0.04 3.68 3.90 2wbnA1 PRO 239 HD3 -0.52 0.10 0.12 -0.04 3.65 3.31 2wbnA1 PHE 240 H -0.35 0.13 0.15 -0.55 8.34 7.71 2wbnA1 PHE 240 HA -0.03 0.04 0.34 -0.75 4.62 4.21 2wbnA1 PHE 240 HB2 -0.00 0.29 -0.20 -0.04 3.15 3.20 2wbnA1 PHE 240 HB3 0.05 -0.07 0.10 -0.04 3.06 3.10 2wbnA1 PHE 240 HD2 -0.04 0.15 -0.12 -0.04 7.28 7.23 2wbnA1 PHE 240 HE2 -0.11 -0.04 -0.19 -0.04 7.38 7.00 2wbnA1 PHE 240 HZ -0.06 -0.06 -0.05 -0.04 7.32 7.11 2wbnA1 GLU 241 H 0.02 0.13 -0.22 -0.55 8.60 7.98 2wbnA1 GLU 241 HA 0.03 0.10 0.48 -0.75 4.29 4.15 2wbnA1 GLU 241 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 2wbnA1 GLU 241 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 2wbnA1 GLU 241 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2wbnA1 GLU 241 HG3 0.01 0.14 -0.05 -0.04 2.34 2.40 2wbnA1 ASN 242 H 0.05 0.01 -0.38 -0.55 8.53 7.67 2wbnA1 ASN 242 HA -0.01 0.13 0.41 -0.75 4.76 4.54 2wbnA1 ASN 242 HB2 -0.06 -0.01 -0.21 -0.04 2.88 2.56 2wbnA1 ASN 242 HB3 -0.03 0.13 0.00 -0.04 2.79 2.85 2wbnA1 ASN 242 HD21 0.04 0.14 -0.00 -0.04 7.03 7.18 2wbnA1 ASN 242 HD22 -0.09 0.34 -0.20 -0.04 7.74 7.75 2wbnA1 LEU 243 H 0.04 0.44 -0.55 -0.55 8.37 7.75 2wbnA1 LEU 243 HA -0.05 0.04 0.47 -0.75 4.35 4.06 2wbnA1 LEU 243 HB2 0.04 0.10 0.12 -0.04 1.64 1.86 2wbnA1 LEU 243 HB3 -0.00 -0.12 -0.07 -0.04 1.64 1.40 2wbnA1 LEU 243 HG 0.11 0.17 0.05 -0.04 1.64 1.92 2wbnA1 LEU 243 HD13 0.08 -0.00 -0.23 -0.04 0.93 0.74 2wbnA1 LEU 243 HD23 -0.15 -0.05 -0.09 -0.04 0.89 0.56 2wbnA1 GLN 244 H -0.05 0.76 0.34 -0.55 8.47 8.97 2wbnA1 GLN 244 HA -0.01 0.12 0.79 -0.75 4.36 4.51 2wbnA1 GLN 244 HB2 -0.04 0.12 -0.02 -0.04 2.15 2.17 2wbnA1 GLN 244 HB3 -0.04 -0.13 0.14 -0.04 2.02 1.94 2wbnA1 GLN 244 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.29 2wbnA1 GLN 244 HG3 0.00 -0.06 -0.07 -0.04 2.39 2.22 2wbnA1 GLN 244 HE21 0.00 0.01 0.01 -0.04 6.97 6.94 2wbnA1 GLN 244 HE22 0.01 -0.07 -0.03 -0.04 7.69 7.56 2wbnA1 ILE 245 H -0.00 0.30 0.07 -0.55 8.25 8.07 2wbnA1 ILE 245 HA -0.01 0.36 1.16 -0.75 4.18 4.94 2wbnA1 ILE 245 HB 0.01 0.03 0.10 -0.04 1.89 1.98 2wbnA1 ILE 245 HG12 -0.02 -0.01 -0.16 -0.04 1.49 1.26 2wbnA1 ILE 245 HG13 -0.01 -0.01 -0.34 -0.04 1.21 0.81 2wbnA1 ILE 245 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 2wbnA1 ILE 245 HD13 0.02 0.01 -0.05 -0.04 0.88 0.81 2wbnA1 GLU 246 H 0.01 0.44 0.29 -0.55 8.60 8.79 2wbnA1 GLU 246 HA 0.01 0.07 0.61 -0.75 4.29 4.22 2wbnA1 GLU 246 HB2 0.01 0.18 -0.24 -0.04 2.09 2.00 2wbnA1 GLU 246 HB3 0.02 -0.06 -0.09 -0.04 1.99 1.81 2wbnA1 GLU 246 HG2 0.01 0.15 -0.13 -0.04 2.34 2.33 2wbnA1 GLU 246 HG3 0.01 -0.04 0.12 -0.04 2.34 2.39 2wbnA1 GLU 247 H 0.01 0.20 0.16 -0.55 8.60 8.43 2wbnA1 GLU 247 HA 0.01 -0.17 0.56 -0.75 4.29 3.94 2wbnA1 GLU 247 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 2wbnA1 GLU 247 HB3 0.01 0.04 0.04 -0.04 1.99 2.03 2wbnA1 GLU 247 HG2 0.01 -0.10 0.01 -0.04 2.34 2.22 2wbnA1 GLU 247 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 2wbnA1 GLY 248 H 0.01 0.00 0.23 -0.55 8.43 8.13 2wbnA1 GLY 248 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 2wbnA1 GLY 248 HA3 0.01 0.15 0.53 -0.51 4.01 4.19 2wbnA1 ILE 249 H 0.03 0.38 -0.19 -0.55 8.25 7.91 2wbnA1 ILE 249 HA 0.04 0.08 0.19 -0.75 4.18 3.74 2wbnA1 ILE 249 HB 0.03 0.06 -0.00 -0.04 1.89 1.94 2wbnA1 ILE 249 HG12 0.08 -0.02 -0.04 -0.04 1.49 1.48 2wbnA1 ILE 249 HG13 0.05 0.00 -0.02 -0.04 1.21 1.20 2wbnA1 ILE 249 HG23 0.06 -0.01 -0.23 -0.04 0.93 0.71 2wbnA1 ILE 249 HD13 0.03 0.02 -0.17 -0.04 0.88 0.72 2wbnA1 ILE 250 H 0.06 -0.01 -0.31 -0.55 8.25 7.44 2wbnA1 ILE 250 HA 0.11 0.17 0.89 -0.75 4.18 4.59 2wbnA1 ILE 250 HB 0.09 -0.07 0.10 -0.04 1.89 1.96 2wbnA1 ILE 250 HG12 0.37 0.05 -0.09 -0.04 1.49 1.78 2wbnA1 ILE 250 HG13 0.18 -0.09 -0.39 -0.04 1.21 0.86 2wbnA1 ILE 250 HG23 0.16 0.03 -0.14 -0.04 0.93 0.94 2wbnA1 ILE 250 HD13 0.17 0.00 -0.05 -0.04 0.88 0.96 2wbnA1 THR 251 H -0.02 0.13 0.07 -0.55 8.28 7.92 2wbnA1 THR 251 HA -0.01 0.21 0.63 -0.75 4.39 4.46 2wbnA1 THR 251 HB -0.04 -0.08 0.16 -0.04 4.32 4.31 2wbnA1 THR 251 HG23 -0.01 0.06 -0.00 -0.04 1.22 1.23 2wbnA1 ASP 252 H -0.03 0.20 0.18 -0.55 8.40 8.20 2wbnA1 ASP 252 HA -0.05 0.15 0.50 -0.75 4.63 4.48 2wbnA1 ASP 252 HB2 -0.03 -0.05 0.17 -0.04 2.71 2.76 2wbnA1 ASP 252 HB3 -0.04 0.07 0.01 -0.04 2.70 2.70 2wbnA1 ALA 253 H -0.08 0.06 -0.14 -0.55 8.40 7.70 2wbnA1 ALA 253 HA -0.10 0.14 0.36 -0.75 4.34 3.99 2wbnA1 ALA 253 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 2wbnA1 GLU 254 H -0.19 0.01 -0.30 -0.55 8.60 7.57 2wbnA1 GLU 254 HA -0.44 0.08 0.43 -0.75 4.29 3.61 2wbnA1 GLU 254 HB2 -0.29 0.12 0.12 -0.04 2.09 1.99 2wbnA1 GLU 254 HB3 -0.76 0.04 -0.05 -0.04 1.99 1.19 2wbnA1 GLU 254 HG2 -0.18 0.06 0.02 -0.04 2.34 2.20 2wbnA1 GLU 254 HG3 -0.13 -0.10 0.05 -0.04 2.34 2.12 2wbnA1 VAL 255 H -0.31 0.45 -0.14 -0.55 8.24 7.69 2wbnA1 VAL 255 HA -0.37 -0.00 0.39 -0.75 4.13 3.39 2wbnA1 VAL 255 HB -0.08 0.08 0.12 -0.04 2.12 2.19 2wbnA1 VAL 255 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 2wbnA1 VAL 255 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 2wbnA1 ALA 256 H -0.20 0.33 -0.36 -0.55 8.40 7.62 2wbnA1 ALA 256 HA -0.07 0.04 0.41 -0.75 4.34 3.97 2wbnA1 ALA 256 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 2wbnA1 ARG 257 H -0.33 0.25 -0.30 -0.55 8.46 7.53 2wbnA1 ARG 257 HA -0.10 0.10 0.54 -0.75 4.34 4.13 2wbnA1 ARG 257 HB2 -0.28 0.02 0.04 -0.04 1.90 1.64 2wbnA1 ARG 257 HB3 -0.10 -0.08 0.01 -0.04 1.80 1.58 2wbnA1 ARG 257 HG2 -0.10 -0.02 -0.04 -0.04 1.67 1.47 2wbnA1 ARG 257 HG3 -0.18 0.22 0.06 -0.04 1.67 1.73 2wbnA1 ARG 257 HD2 -0.09 -0.02 -0.03 -0.04 3.22 3.04 2wbnA1 ARG 257 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.06 2wbnA1 PHE 258 H -0.45 0.37 -0.06 -0.55 8.34 7.64 2wbnA1 PHE 258 HA -0.65 -0.10 0.33 -0.75 4.62 3.44 2wbnA1 PHE 258 HB2 -0.16 0.15 0.08 -0.04 3.15 3.19 2wbnA1 PHE 258 HB3 -0.34 -0.14 -0.06 -0.04 3.06 2.48 2wbnA1 PHE 258 HD2 -0.44 -0.00 -0.06 -0.04 7.28 6.74 2wbnA1 PHE 258 HE2 -0.34 -0.01 -0.13 -0.04 7.38 6.86 2wbnA1 PHE 258 HZ -0.56 -0.03 -0.10 -0.04 7.32 6.59 2wbnA1 ASP 259 H 0.06 0.00 0.18 -0.55 8.40 8.09 2wbnA1 ASP 259 HA 0.11 0.18 0.77 -0.75 4.63 4.94 2wbnA1 ASP 259 HB2 0.05 0.24 -0.11 -0.04 2.71 2.85 2wbnA1 ASP 259 HB3 0.09 -0.07 0.16 -0.04 2.70 2.84 2wbnA1 ASN 260 H 0.58 0.05 -0.01 -0.55 8.53 8.61 2wbnA1 ASN 260 HA 0.14 0.22 0.80 -0.75 4.76 5.17 2wbnA1 ASN 260 HB2 0.17 -0.02 0.06 -0.04 2.88 3.05 2wbnA1 ASN 260 HB3 -0.05 -0.05 0.35 -0.04 2.79 3.00 2wbnA1 ASN 260 HD21 0.05 -0.04 0.08 -0.04 7.03 7.08 2wbnA1 ASN 260 HD22 -0.13 0.43 0.27 -0.04 7.74 8.27 2wbnA1 ILE 261 H 0.12 0.18 -0.08 -0.55 8.25 7.93 2wbnA1 ILE 261 HA 0.14 0.23 0.61 -0.75 4.18 4.41 2wbnA1 ILE 261 HB 0.07 -0.02 0.07 -0.04 1.89 1.97 2wbnA1 ILE 261 HG12 0.06 0.04 -0.07 -0.04 1.49 1.48 2wbnA1 ILE 261 HG13 0.15 -0.06 -0.14 -0.04 1.21 1.12 2wbnA1 ILE 261 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 2wbnA1 ILE 261 HD13 0.11 0.02 -0.09 -0.04 0.88 0.88 2wbnA1 ARG 262 H 0.03 0.67 0.41 -0.55 8.46 9.02 2wbnA1 ARG 262 HA -0.15 0.18 0.80 -0.75 4.34 4.42 2wbnA1 ARG 262 HB2 -0.64 -0.13 0.00 -0.04 1.90 1.09 2wbnA1 ARG 262 HB3 -0.74 0.13 -0.09 -0.04 1.80 1.06 2wbnA1 ARG 262 HG2 -0.17 -0.00 -0.44 -0.04 1.67 1.02 2wbnA1 ARG 262 HG3 -0.96 -0.06 -0.13 -0.04 1.67 0.48 2wbnA1 ARG 262 HD2 -0.37 0.20 0.11 -0.04 3.22 3.12 2wbnA1 ARG 262 HD3 -0.15 0.15 0.13 -0.04 3.22 3.31 2wbnA1 GLN 263 H -0.09 0.34 0.26 -0.55 8.47 8.43 2wbnA1 GLN 263 HA -0.12 0.23 1.18 -0.75 4.36 4.89 2wbnA1 GLN 263 HB2 0.05 0.25 0.18 -0.04 2.15 2.58 2wbnA1 GLN 263 HB3 -0.06 -0.02 0.11 -0.04 2.02 2.01 2wbnA1 GLN 263 HG2 -0.11 -0.08 0.00 -0.04 2.40 2.18 2wbnA1 GLN 263 HG3 -0.01 -0.09 -0.34 -0.04 2.39 1.90 2wbnA1 GLN 263 HE21 0.20 0.33 -0.05 -0.04 6.97 7.42 2wbnA1 GLN 263 HE22 0.13 0.16 -0.49 -0.04 7.69 7.45 2wbnA1 GLY 264 H -0.18 0.47 0.38 -0.55 8.43 8.56 2wbnA1 GLY 264 HA2 0.05 0.36 1.00 -0.51 4.01 4.91 2wbnA1 GLY 264 HA3 0.04 0.24 0.45 -0.51 4.01 4.24 2wbnA1 LEU 265 H 0.16 0.44 0.36 -0.55 8.37 8.79 2wbnA1 LEU 265 HA 0.05 0.30 1.04 -0.75 4.35 4.98 2wbnA1 LEU 265 HB2 0.15 0.09 -0.19 -0.04 1.64 1.64 2wbnA1 LEU 265 HB3 -0.10 -0.04 -0.04 -0.04 1.64 1.42 2wbnA1 LEU 265 HG -0.76 -0.12 -0.42 -0.04 1.64 0.29 2wbnA1 LEU 265 HD13 0.01 0.03 -0.15 -0.04 0.93 0.77 2wbnA1 LEU 265 HD23 -0.13 0.00 -0.16 -0.04 0.89 0.55 2wbnA1 ASP 266 H 0.03 0.72 0.35 -0.55 8.40 8.95 2wbnA1 ASP 266 HA 0.10 0.05 0.95 -0.75 4.63 4.98 2wbnA1 ASP 266 HB2 0.21 0.03 0.06 -0.04 2.71 2.97 2wbnA1 ASP 266 HB3 0.10 0.04 0.20 -0.04 2.70 3.00 2wbnA1 PHE 267 H 0.14 0.13 0.12 -0.55 8.34 8.17 2wbnA1 PHE 267 HA 0.06 0.07 0.37 -0.75 4.62 4.37 2wbnA1 PHE 267 HB2 0.05 0.01 0.07 -0.04 3.15 3.24 2wbnA1 PHE 267 HB3 0.05 0.05 0.06 -0.04 3.06 3.17 2wbnA1 PHE 267 HD2 0.03 -0.01 -0.01 -0.04 7.28 7.24 2wbnA1 PHE 267 HE2 0.02 0.11 -0.14 -0.04 7.38 7.33 2wbnA1 PHE 267 HZ 0.04 0.04 -0.24 -0.04 7.32 7.12 2wbnA1 GLY 268 H 0.15 -0.09 -0.32 -0.55 8.43 7.62 2wbnA1 GLY 268 HA2 0.07 -0.01 -0.04 -0.51 4.01 3.52 2wbnA1 GLY 268 HA3 0.06 0.20 0.14 -0.51 4.01 3.90 2wbnA1 TYR 269 H 0.10 0.36 -0.02 -0.55 8.29 8.17 2wbnA1 TYR 269 HA 0.04 0.07 0.51 -0.75 4.56 4.42 2wbnA1 TYR 269 HB2 0.07 0.12 -0.23 -0.04 3.06 2.98 2wbnA1 TYR 269 HB3 0.06 -0.07 -0.12 -0.04 2.98 2.81 2wbnA1 TYR 269 HD2 0.04 0.01 -0.00 -0.04 7.15 7.15 2wbnA1 TYR 269 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2wbnA1 GLY 270 H -0.32 0.12 0.13 -0.55 8.43 7.82 2wbnA1 GLY 270 HA2 -0.23 0.04 0.36 -0.51 4.01 3.67 2wbnA1 GLY 270 HA3 -0.29 0.08 0.55 -0.51 4.01 3.84 2wbnA1 PRO 271 HA 0.01 0.15 0.50 -0.51 4.44 4.58 2wbnA1 PRO 271 HB2 0.03 0.00 0.05 -0.04 2.28 2.33 2wbnA1 PRO 271 HB3 -0.01 0.01 0.11 -0.04 2.02 2.10 2wbnA1 PRO 271 HG2 0.02 0.02 0.04 -0.04 2.03 2.06 2wbnA1 PRO 271 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 2wbnA1 PRO 271 HD2 -0.07 0.16 0.32 -0.04 3.68 4.05 2wbnA1 PRO 271 HD3 -0.08 0.07 0.24 -0.04 3.65 3.85 2wbnA1 ASP 272 H -0.02 0.37 -0.22 -0.55 8.40 7.99 2wbnA1 ASP 272 HA -0.19 0.05 0.44 -0.75 4.63 4.17 2wbnA1 ASP 272 HB2 0.03 0.01 0.16 -0.04 2.71 2.87 2wbnA1 ASP 272 HB3 -0.19 -0.02 0.05 -0.04 2.70 2.50 2wbnA1 PRO 273 HA -0.25 0.23 0.55 -0.51 4.44 4.46 2wbnA1 PRO 273 HB2 -0.39 0.10 -0.30 -0.04 2.28 1.66 2wbnA1 PRO 273 HB3 -1.35 -0.04 -0.22 -0.04 2.02 0.37 2wbnA1 PRO 273 HG2 -0.36 -0.06 -0.12 -0.04 2.03 1.45 2wbnA1 PRO 273 HG3 -0.50 0.01 -0.04 -0.04 2.03 1.47 2wbnA1 PRO 273 HD2 -1.53 -0.04 0.16 -0.04 3.68 2.23 2wbnA1 PRO 273 HD3 -0.51 0.18 0.19 -0.04 3.65 3.48 2wbnA1 LEU 274 H -0.07 0.44 0.17 -0.55 8.37 8.37 2wbnA1 LEU 274 HA 0.02 0.13 0.39 -0.75 4.35 4.14 2wbnA1 LEU 274 HB2 0.07 0.14 0.05 -0.04 1.64 1.87 2wbnA1 LEU 274 HB3 -0.00 -0.06 0.11 -0.04 1.64 1.66 2wbnA1 LEU 274 HG 0.01 0.14 -0.05 -0.04 1.64 1.69 2wbnA1 LEU 274 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.91 2wbnA1 LEU 274 HD23 0.02 -0.01 -0.30 -0.04 0.89 0.55 2wbnA1 ALA 275 H 0.01 0.61 0.23 -0.55 8.40 8.70 2wbnA1 ALA 275 HA 0.02 0.29 0.88 -0.75 4.34 4.78 2wbnA1 ALA 275 HB3 0.05 -0.02 -0.15 -0.04 1.41 1.25 2wbnA1 PHE 276 H 0.14 0.72 0.30 -0.55 8.34 8.95 2wbnA1 PHE 276 HA 0.01 0.31 1.06 -0.75 4.62 5.25 2wbnA1 PHE 276 HB2 0.01 -0.02 0.07 -0.04 3.15 3.17 2wbnA1 PHE 276 HB3 -0.02 -0.09 0.17 -0.04 3.06 3.08 2wbnA1 PHE 276 HD2 0.12 -0.10 -0.20 -0.04 7.28 7.06 2wbnA1 PHE 276 HE2 0.18 0.01 -0.21 -0.04 7.38 7.31 2wbnA1 PHE 276 HZ 0.05 0.06 -0.15 -0.04 7.32 7.24 2wbnA1 VAL 277 H -0.49 0.69 0.33 -0.55 8.24 8.23 2wbnA1 VAL 277 HA -0.32 0.21 1.02 -0.75 4.13 4.28 2wbnA1 VAL 277 HB -0.07 0.05 0.03 -0.04 2.12 2.09 2wbnA1 VAL 277 HG13 0.06 -0.00 -0.23 -0.04 0.97 0.76 2wbnA1 VAL 277 HG23 0.23 0.01 -0.22 -0.04 0.95 0.93 2wbnA1 ARG 278 H -0.41 0.59 0.32 -0.55 8.46 8.41 2wbnA1 ARG 278 HA -0.19 0.31 0.94 -0.75 4.34 4.64 2wbnA1 ARG 278 HB2 -0.31 0.04 -0.06 -0.04 1.90 1.53 2wbnA1 ARG 278 HB3 -0.26 -0.14 0.13 -0.04 1.80 1.49 2wbnA1 ARG 278 HG2 -0.14 -0.02 -0.22 -0.04 1.67 1.24 2wbnA1 ARG 278 HG3 -0.18 0.07 -0.03 -0.04 1.67 1.49 2wbnA1 ARG 278 HD2 -1.31 0.01 -0.08 -0.04 3.22 1.80 2wbnA1 ARG 278 HD3 -0.56 -0.08 -0.10 -0.04 3.22 2.44 2wbnA1 TRP 279 H 0.16 0.82 0.41 -0.55 7.97 8.82 2wbnA1 TRP 279 HA 0.02 0.14 1.10 -0.75 4.62 5.12 2wbnA1 TRP 279 HB2 0.06 0.05 0.01 -0.04 3.23 3.31 2wbnA1 TRP 279 HB3 0.20 0.04 -0.02 -0.04 3.23 3.42 2wbnA1 TRP 279 HD1 -0.05 0.08 -0.24 -0.04 7.22 6.97 2wbnA1 TRP 279 HE1 0.01 -0.05 -0.13 -0.04 10.20 10.00 2wbnA1 TRP 279 HE3 -0.02 -0.01 -0.55 -0.04 7.59 6.98 2wbnA1 TRP 279 HZ2 -0.21 -0.03 -0.13 -0.04 7.44 7.02 2wbnA1 TRP 279 HZ3 -0.26 0.06 -0.28 -0.04 7.13 6.62 2wbnA1 TRP 279 HH2 -0.73 0.02 -0.19 -0.04 7.19 6.25 2wbnA1 HIS 280 H 0.29 0.63 0.39 -0.55 8.41 9.17 2wbnA1 HIS 280 HA 0.10 0.27 0.86 -0.75 4.63 5.11 2wbnA1 HIS 280 HB2 -0.26 0.04 -0.03 -0.04 3.26 2.97 2wbnA1 HIS 280 HB3 -0.77 -0.01 0.09 -0.04 3.20 2.48 2wbnA1 HIS 280 HD2 -0.62 -0.01 -0.22 -0.04 6.97 6.07 2wbnA1 HIS 280 HE1 0.09 0.05 0.01 -0.04 7.75 7.85 2wbnA1 TYR 281 H -0.31 0.50 0.24 -0.55 8.29 8.17 2wbnA1 TYR 281 HA -0.01 0.23 0.95 -0.75 4.56 4.98 2wbnA1 TYR 281 HB2 0.30 -0.00 -0.07 -0.04 3.06 3.25 2wbnA1 TYR 281 HB3 0.01 0.04 0.20 -0.04 2.98 3.18 2wbnA1 TYR 281 HD2 0.08 0.10 -0.04 -0.04 7.15 7.25 2wbnA1 TYR 281 HE2 0.10 0.03 -0.10 -0.04 6.85 6.84 2wbnA1 ASP 282 H 0.03 0.65 0.22 -0.55 8.40 8.76 2wbnA1 ASP 282 HA -0.13 0.09 0.87 -0.75 4.63 4.70 2wbnA1 ASP 282 HB2 0.26 0.03 0.04 -0.04 2.71 3.00 2wbnA1 ASP 282 HB3 0.11 0.01 0.20 -0.04 2.70 2.97 2wbnA1 LYS 283 H -0.42 0.27 0.05 -0.55 8.42 7.76 2wbnA1 LYS 283 HA -0.65 0.14 0.38 -0.75 4.32 3.43 2wbnA1 LYS 283 HB2 -0.61 0.07 0.09 -0.04 1.87 1.37 2wbnA1 LYS 283 HB3 -0.21 -0.05 0.13 -0.04 1.79 1.61 2wbnA1 LYS 283 HG2 -0.05 -0.00 -0.16 -0.04 1.46 1.20 2wbnA1 LYS 283 HG3 -0.01 0.06 0.05 -0.04 1.46 1.51 2wbnA1 LYS 283 HD2 0.07 0.03 0.02 -0.04 1.69 1.76 2wbnA1 LYS 283 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.59 2wbnA1 LYS 283 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.95 2wbnA1 LYS 283 HE3 0.13 0.09 0.01 -0.04 2.99 3.18 2wbnA1 ARG 284 H -0.10 0.05 -0.05 -0.55 8.46 7.81 2wbnA1 ARG 284 HA -0.03 0.13 0.37 -0.75 4.34 4.06 2wbnA1 ARG 284 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.85 2wbnA1 ARG 284 HB3 -0.01 0.05 0.03 -0.04 1.80 1.83 2wbnA1 ARG 284 HG2 -0.02 0.05 0.04 -0.04 1.67 1.70 2wbnA1 ARG 284 HG3 -0.03 -0.07 0.08 -0.04 1.67 1.61 2wbnA1 ARG 284 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 2wbnA1 ARG 284 HD3 0.00 0.02 0.01 -0.04 3.22 3.22 2wbnA1 LYS 285 H -0.03 0.01 -0.28 -0.55 8.42 7.57 2wbnA1 LYS 285 HA -0.02 0.18 0.68 -0.75 4.32 4.42 2wbnA1 LYS 285 HB2 0.02 -0.02 -0.03 -0.04 1.87 1.81 2wbnA1 LYS 285 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 2wbnA1 LYS 285 HG2 0.02 0.04 -0.09 -0.04 1.46 1.40 2wbnA1 LYS 285 HG3 0.04 -0.10 -0.03 -0.04 1.46 1.33 2wbnA1 LYS 285 HD2 0.12 -0.02 -0.03 -0.04 1.69 1.71 2wbnA1 LYS 285 HD3 0.06 0.04 -0.02 -0.04 1.68 1.72 2wbnA1 LYS 285 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 2wbnA1 LYS 285 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 2wbnA1 ASN 286 H -0.06 0.21 -0.42 -0.55 8.53 7.71 2wbnA1 ASN 286 HA -0.02 0.07 0.35 -0.75 4.76 4.40 2wbnA1 ASN 286 HB2 -0.07 0.07 -0.33 -0.04 2.88 2.51 2wbnA1 ASN 286 HB3 -0.14 -0.31 0.42 -0.04 2.79 2.72 2wbnA1 ASN 286 HD21 -0.02 -0.03 0.03 -0.04 7.03 6.97 2wbnA1 ASN 286 HD22 -0.04 0.06 -0.04 -0.04 7.74 7.68 2wbnA1 ARG 287 H -0.03 0.42 0.09 -0.55 8.46 8.39 2wbnA1 ARG 287 HA -0.17 0.35 1.14 -0.75 4.34 4.90 2wbnA1 ARG 287 HB2 -0.05 -0.16 -0.02 -0.04 1.90 1.63 2wbnA1 ARG 287 HB3 -0.39 0.05 -0.03 -0.04 1.80 1.38 2wbnA1 ARG 287 HG2 -0.13 0.06 -0.07 -0.04 1.67 1.49 2wbnA1 ARG 287 HG3 -0.06 0.07 -0.38 -0.04 1.67 1.26 2wbnA1 ARG 287 HD2 0.03 -0.10 -0.09 -0.04 3.22 3.02 2wbnA1 ARG 287 HD3 -0.19 0.00 -0.09 -0.04 3.22 2.91 2wbnA1 ILE 288 H -0.24 0.57 0.41 -0.55 8.25 8.43 2wbnA1 ILE 288 HA 0.11 0.30 1.07 -0.75 4.18 4.91 2wbnA1 ILE 288 HB -0.06 -0.03 0.04 -0.04 1.89 1.80 2wbnA1 ILE 288 HG12 -0.44 0.11 0.11 -0.04 1.49 1.23 2wbnA1 ILE 288 HG13 -0.28 -0.13 -0.06 -0.04 1.21 0.70 2wbnA1 ILE 288 HG23 -0.52 0.00 -0.20 -0.04 0.93 0.17 2wbnA1 ILE 288 HD13 -1.42 -0.00 -0.10 -0.04 0.88 -0.69 2wbnA1 TYR 289 H 0.42 0.59 0.35 -0.55 8.29 9.10 2wbnA1 TYR 289 HA 0.13 0.28 1.05 -0.75 4.56 5.27 2wbnA1 TYR 289 HB2 -0.34 -0.10 0.14 -0.04 3.06 2.72 2wbnA1 TYR 289 HB3 -0.04 0.05 -0.05 -0.04 2.98 2.89 2wbnA1 TYR 289 HD2 0.05 0.04 -0.14 -0.04 7.15 7.05 2wbnA1 TYR 289 HE2 0.12 -0.01 -0.11 -0.04 6.85 6.81 2wbnA1 ALA 290 H -0.06 0.64 0.33 -0.55 8.40 8.76 2wbnA1 ALA 290 HA -1.13 0.08 0.72 -0.75 4.34 3.25 2wbnA1 ALA 290 HB3 -0.95 -0.04 0.09 -0.04 1.41 0.48 2wbnA1 ILE 291 H -0.38 0.66 0.53 -0.55 8.25 8.51 2wbnA1 ILE 291 HA 0.02 0.10 0.77 -0.75 4.18 4.32 2wbnA1 ILE 291 HB -0.09 0.04 -0.00 -0.04 1.89 1.79 2wbnA1 ILE 291 HG12 0.26 -0.02 -0.14 -0.04 1.49 1.54 2wbnA1 ILE 291 HG13 0.04 0.01 -0.10 -0.04 1.21 1.12 2wbnA1 ILE 291 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.82 2wbnA1 ILE 291 HD13 0.15 0.01 -0.22 -0.04 0.88 0.78 2wbnA1 ASP 292 H -0.23 0.40 0.39 -0.55 8.40 8.41 2wbnA1 ASP 292 HA 0.03 0.19 0.59 -0.75 4.63 4.68 2wbnA1 ASP 292 HB2 0.14 0.04 -0.39 -0.04 2.71 2.46 2wbnA1 ASP 292 HB3 0.24 -0.03 -0.07 -0.04 2.70 2.80 2wbnA1 GLU 293 H 0.17 0.40 0.27 -0.55 8.60 8.89 2wbnA1 GLU 293 HA 0.05 0.29 0.70 -0.75 4.29 4.58 2wbnA1 GLU 293 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 2wbnA1 GLU 293 HB3 -0.10 0.00 -0.15 -0.04 1.99 1.70 2wbnA1 GLU 293 HG2 -0.00 0.14 0.06 -0.04 2.34 2.50 2wbnA1 GLU 293 HG3 -0.02 0.01 -0.27 -0.04 2.34 2.02 2wbnA1 LEU 294 H 0.12 0.59 0.29 -0.55 8.37 8.82 2wbnA1 LEU 294 HA -0.22 0.13 0.50 -0.75 4.35 4.00 2wbnA1 LEU 294 HB2 -1.00 0.12 0.01 -0.04 1.64 0.73 2wbnA1 LEU 294 HB3 -0.14 -0.08 0.11 -0.04 1.64 1.49 2wbnA1 LEU 294 HG -0.18 -0.04 -0.31 -0.04 1.64 1.06 2wbnA1 LEU 294 HD13 -0.42 0.01 0.01 -0.04 0.93 0.49 2wbnA1 LEU 294 HD23 -0.27 -0.01 -0.10 -0.04 0.89 0.48 2wbnA1 VAL 295 H -0.07 0.25 0.09 -0.55 8.24 7.95 2wbnA1 VAL 295 HA -0.05 0.40 1.00 -0.75 4.13 4.72 2wbnA1 VAL 295 HB -0.01 -0.01 0.10 -0.04 2.12 2.17 2wbnA1 VAL 295 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.71 2wbnA1 VAL 295 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.74 2wbnA1 ASP 296 H -0.11 0.69 0.13 -0.55 8.40 8.57 2wbnA1 ASP 296 HA -0.01 0.10 0.85 -0.75 4.63 4.82 2wbnA1 ASP 296 HB2 -0.06 0.02 -0.31 -0.04 2.71 2.32 2wbnA1 ASP 296 HB3 -0.04 -0.04 0.00 -0.04 2.70 2.58 2wbnA1 HIS 297 H 0.12 0.20 0.10 -0.55 8.41 8.28 2wbnA1 HIS 297 HA -0.03 0.11 0.55 -0.75 4.63 4.50 2wbnA1 HIS 297 HB2 -0.02 -0.03 0.08 -0.04 3.26 3.25 2wbnA1 HIS 297 HB3 -0.02 0.09 0.04 -0.04 3.20 3.26 2wbnA1 HIS 297 HD2 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2wbnA1 HIS 297 HE1 -0.03 -0.05 0.01 -0.04 7.75 7.64 2wbnA1 LYS 298 H 0.05 0.04 -0.24 -0.55 8.42 7.72 2wbnA1 LYS 298 HA 0.03 0.16 0.67 -0.75 4.32 4.43 2wbnA1 LYS 298 HB2 0.02 -0.04 0.14 -0.04 1.87 1.95 2wbnA1 LYS 298 HB3 0.02 0.04 0.04 -0.04 1.79 1.85 2wbnA1 LYS 298 HG2 0.03 0.09 -0.08 -0.04 1.46 1.46 2wbnA1 LYS 298 HG3 0.05 -0.10 -0.13 -0.04 1.46 1.24 2wbnA1 LYS 298 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2wbnA1 LYS 298 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 2wbnA1 LYS 298 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 2wbnA1 LYS 298 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2wbnA1 VAL 299 H 0.03 0.27 -0.06 -0.55 8.24 7.93 2wbnA1 VAL 299 HA 0.02 -0.00 0.06 -0.75 4.13 3.45 2wbnA1 VAL 299 HB 0.05 -0.02 0.10 -0.04 2.12 2.21 2wbnA1 VAL 299 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.89 2wbnA1 VAL 299 HG23 0.03 0.05 0.01 -0.04 0.95 0.99 2wbnA1 SER 300 H 0.01 0.23 0.14 -0.55 8.46 8.30 2wbnA1 SER 300 HA 0.01 0.17 0.81 -0.75 4.49 4.73 2wbnA1 SER 300 HB2 0.00 0.19 -0.01 -0.04 3.95 4.09 2wbnA1 SER 300 HB3 -0.01 0.04 0.15 -0.04 3.93 4.07 2wbnA1 LEU 301 H 0.01 0.25 0.08 -0.55 8.37 8.16 2wbnA1 LEU 301 HA 0.01 0.13 0.65 -0.75 4.35 4.38 2wbnA1 LEU 301 HB2 0.04 0.01 0.06 -0.04 1.64 1.71 2wbnA1 LEU 301 HB3 0.03 0.07 -0.00 -0.04 1.64 1.69 2wbnA1 LEU 301 HG 0.06 0.01 0.01 -0.04 1.64 1.67 2wbnA1 LEU 301 HD13 0.04 0.02 0.03 -0.04 0.93 0.98 2wbnA1 LEU 301 HD23 0.21 0.01 -0.07 -0.04 0.89 1.00 2wbnA1 LYS 302 H -0.14 0.11 -0.04 -0.55 8.42 7.79 2wbnA1 LYS 302 HA -0.54 0.15 0.44 -0.75 4.32 3.62 2wbnA1 LYS 302 HB2 -0.03 0.05 0.09 -0.04 1.87 1.94 2wbnA1 LYS 302 HB3 -0.05 -0.06 0.08 -0.04 1.79 1.72 2wbnA1 LYS 302 HG2 -0.02 0.01 -0.21 -0.04 1.46 1.19 2wbnA1 LYS 302 HG3 -0.03 0.03 -0.00 -0.04 1.46 1.42 2wbnA1 LYS 302 HD2 0.07 0.03 -0.00 -0.04 1.69 1.74 2wbnA1 LYS 302 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2wbnA1 LYS 302 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2wbnA1 LYS 302 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 2wbnA1 ARG 303 H -0.06 0.04 -0.28 -0.55 8.46 7.60 2wbnA1 ARG 303 HA -0.02 0.08 0.33 -0.75 4.34 3.98 2wbnA1 ARG 303 HB2 -0.01 0.00 0.06 -0.04 1.90 1.91 2wbnA1 ARG 303 HB3 -0.02 0.06 0.07 -0.04 1.80 1.87 2wbnA1 ARG 303 HG2 -0.03 0.01 -0.22 -0.04 1.67 1.40 2wbnA1 ARG 303 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 2wbnA1 ARG 303 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 2wbnA1 ARG 303 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 2wbnA1 THR 304 H -0.05 0.27 -0.37 -0.55 8.28 7.59 2wbnA1 THR 304 HA -0.02 0.04 0.42 -0.75 4.39 4.07 2wbnA1 THR 304 HB -0.01 0.05 0.17 -0.04 4.32 4.49 2wbnA1 THR 304 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 2wbnA1 ALA 305 H -0.10 0.60 -0.05 -0.55 8.40 8.30 2wbnA1 ALA 305 HA -0.03 0.02 0.40 -0.75 4.34 3.98 2wbnA1 ALA 305 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 2wbnA1 ASP 306 H -0.04 0.60 -0.12 -0.55 8.40 8.28 2wbnA1 ASP 306 HA -0.02 0.03 0.41 -0.75 4.63 4.29 2wbnA1 ASP 306 HB2 0.00 0.03 0.11 -0.04 2.71 2.82 2wbnA1 ASP 306 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.64 2wbnA1 PHE 307 H 0.10 0.47 -0.29 -0.55 8.34 8.06 2wbnA1 PHE 307 HA -0.09 0.01 0.40 -0.75 4.62 4.18 2wbnA1 PHE 307 HB2 -0.07 -0.00 0.11 -0.04 3.15 3.15 2wbnA1 PHE 307 HB3 -0.13 0.13 0.16 -0.04 3.06 3.17 2wbnA1 PHE 307 HD2 -0.17 0.01 -0.09 -0.04 7.28 6.98 2wbnA1 PHE 307 HE2 0.18 -0.02 -0.11 -0.04 7.38 7.39 2wbnA1 PHE 307 HZ 0.21 -0.01 -0.02 -0.04 7.32 7.45 2wbnA1 VAL 308 H -0.03 0.52 -0.14 -0.55 8.24 8.04 2wbnA1 VAL 308 HA -0.24 0.01 0.32 -0.75 4.13 3.46 2wbnA1 VAL 308 HB -0.08 0.08 0.12 -0.04 2.12 2.20 2wbnA1 VAL 308 HG13 0.01 -0.01 -0.33 -0.04 0.97 0.61 2wbnA1 VAL 308 HG23 -0.37 0.01 -0.08 -0.04 0.95 0.46 2wbnA1 ARG 309 H -0.09 0.80 -0.02 -0.55 8.46 8.60 2wbnA1 ARG 309 HA -0.08 -0.06 0.47 -0.75 4.34 3.92 2wbnA1 ARG 309 HB2 -0.05 0.09 0.15 -0.04 1.90 2.04 2wbnA1 ARG 309 HB3 -0.05 -0.03 -0.01 -0.04 1.80 1.67 2wbnA1 ARG 309 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.57 2wbnA1 ARG 309 HG3 -0.01 0.06 0.01 -0.04 1.67 1.68 2wbnA1 ARG 309 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 2wbnA1 ARG 309 HD3 0.01 0.08 -0.02 -0.04 3.22 3.25 2wbnA1 LYS 310 H -0.16 0.79 -0.05 -0.55 8.42 8.45 2wbnA1 LYS 310 HA -0.13 -0.03 0.34 -0.75 4.32 3.75 2wbnA1 LYS 310 HB2 -0.11 0.19 0.17 -0.04 1.87 2.07 2wbnA1 LYS 310 HB3 -0.26 0.04 0.10 -0.04 1.79 1.63 2wbnA1 LYS 310 HG2 -0.11 -0.01 0.04 -0.04 1.46 1.34 2wbnA1 LYS 310 HG3 -0.07 -0.05 0.04 -0.04 1.46 1.34 2wbnA1 LYS 310 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 2wbnA1 LYS 310 HD3 -0.10 0.01 -0.05 -0.04 1.68 1.50 2wbnA1 LYS 310 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.90 2wbnA1 LYS 310 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 2wbnA1 ASN 311 H -0.54 0.43 -0.33 -0.55 8.53 7.54 2wbnA1 ASN 311 HA -0.41 0.11 0.62 -0.75 4.76 4.32 2wbnA1 ASN 311 HB2 -1.52 0.08 0.07 -0.04 2.88 1.47 2wbnA1 ASN 311 HB3 -1.77 -0.04 0.09 -0.04 2.79 1.02 2wbnA1 ASN 311 HD21 -0.84 -0.10 0.00 -0.04 7.03 6.05 2wbnA1 ASN 311 HD22 -1.59 0.47 0.09 -0.04 7.74 6.66 2wbnA1 LYS 312 H -0.24 0.60 -0.38 -0.55 8.42 7.84 2wbnA1 LYS 312 HA -0.07 -0.03 0.38 -0.75 4.32 3.85 2wbnA1 LYS 312 HB2 -0.04 0.14 0.12 -0.04 1.87 2.05 2wbnA1 LYS 312 HB3 -0.02 -0.09 0.20 -0.04 1.79 1.83 2wbnA1 LYS 312 HG2 -0.07 0.03 0.03 -0.04 1.46 1.40 2wbnA1 LYS 312 HG3 -0.12 0.07 -0.28 -0.04 1.46 1.09 2wbnA1 LYS 312 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 2wbnA1 LYS 312 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 2wbnA1 LYS 312 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 2wbnA1 LYS 312 HE3 -0.06 0.05 -0.01 -0.04 2.99 2.94 2wbnA1 TYR 313 H -0.14 0.60 -0.11 -0.55 8.29 8.08 2wbnA1 TYR 313 HA 0.03 0.17 0.70 -0.75 4.56 4.70 2wbnA1 TYR 313 HB2 -0.06 -0.00 0.02 -0.04 3.06 2.98 2wbnA1 TYR 313 HB3 0.15 -0.03 0.07 -0.04 2.98 3.13 2wbnA1 TYR 313 HD2 0.01 0.02 -0.20 -0.04 7.15 6.94 2wbnA1 TYR 313 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.76 2wbnA1 GLU 314 H 0.05 0.11 -0.36 -0.55 8.60 7.85 2wbnA1 GLU 314 HA 0.07 0.08 0.18 -0.75 4.29 3.86 2wbnA1 GLU 314 HB2 0.03 0.03 -0.11 -0.04 2.09 2.00 2wbnA1 GLU 314 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 2wbnA1 GLU 314 HG2 -0.01 -0.02 -0.12 -0.04 2.34 2.15 2wbnA1 GLU 314 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.21 2wbnA1 SER 315 H 0.08 0.13 -0.42 -0.55 8.46 7.69 2wbnA1 SER 315 HA 0.04 0.08 0.41 -0.75 4.49 4.27 2wbnA1 SER 315 HB2 0.04 -0.01 0.05 -0.04 3.95 4.00 2wbnA1 SER 315 HB3 0.04 -0.04 0.02 -0.04 3.93 3.90 2wbnA1 ALA 316 H 0.10 0.22 -0.38 -0.55 8.40 7.79 2wbnA1 ALA 316 HA 0.05 0.11 0.86 -0.75 4.34 4.61 2wbnA1 ALA 316 HB3 0.06 0.01 -0.02 -0.04 1.41 1.43 2wbnA1 ARG 317 H 0.03 0.07 0.11 -0.55 8.46 8.12 2wbnA1 ARG 317 HA 0.05 0.21 0.42 -0.75 4.34 4.27 2wbnA1 ARG 317 HB2 0.02 -0.02 0.09 -0.04 1.90 1.95 2wbnA1 ARG 317 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 2wbnA1 ARG 317 HG2 0.01 -0.05 -0.39 -0.04 1.67 1.19 2wbnA1 ARG 317 HG3 0.03 0.13 -0.08 -0.04 1.67 1.70 2wbnA1 ARG 317 HD2 0.00 -0.03 -0.12 -0.04 3.22 3.03 2wbnA1 ARG 317 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 2wbnA1 ILE 318 H 0.07 0.77 0.37 -0.55 8.25 8.91 2wbnA1 ILE 318 HA 0.08 0.18 0.80 -0.75 4.18 4.48 2wbnA1 ILE 318 HB 0.12 -0.06 0.08 -0.04 1.89 1.98 2wbnA1 ILE 318 HG12 0.38 -0.01 -0.16 -0.04 1.49 1.65 2wbnA1 ILE 318 HG13 0.17 0.20 -0.28 -0.04 1.21 1.27 2wbnA1 ILE 318 HG23 0.17 -0.04 -0.37 -0.04 0.93 0.64 2wbnA1 ILE 318 HD13 0.18 -0.03 -0.16 -0.04 0.88 0.82 2wbnA1 ILE 319 H 0.02 0.67 0.21 -0.55 8.25 8.60 2wbnA1 ILE 319 HA 0.01 0.28 0.89 -0.75 4.18 4.60 2wbnA1 ILE 319 HB 0.01 0.01 -0.02 -0.04 1.89 1.86 2wbnA1 ILE 319 HG12 -0.02 -0.00 -0.08 -0.04 1.49 1.35 2wbnA1 ILE 319 HG13 -0.03 0.04 -0.06 -0.04 1.21 1.12 2wbnA1 ILE 319 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2wbnA1 ILE 319 HD13 -0.06 0.01 0.03 -0.04 0.88 0.81 2wbnA1 ALA 320 H -0.02 0.68 0.27 -0.55 8.40 8.78 2wbnA1 ALA 320 HA -0.09 0.20 1.11 -0.75 4.34 4.80 2wbnA1 ALA 320 HB3 -0.00 -0.00 -0.15 -0.04 1.41 1.22 2wbnA1 ASP 321 H -0.30 0.79 0.41 -0.55 8.40 8.75 2wbnA1 ASP 321 HA -0.62 0.00 0.58 -0.75 4.63 3.84 2wbnA1 ASP 321 HB2 -0.00 0.08 0.38 -0.04 2.71 3.12 2wbnA1 ASP 321 HB3 -0.03 -0.01 0.25 -0.04 2.70 2.87 2wbnA1 SER 322 H -0.20 0.20 0.28 -0.55 8.46 8.19 2wbnA1 SER 322 HA 0.00 0.10 0.31 -0.75 4.49 4.15 2wbnA1 SER 322 HB2 -0.04 -0.01 0.16 -0.04 3.95 4.02 2wbnA1 SER 322 HB3 -0.07 0.12 0.21 -0.04 3.93 4.14 2wbnA1 SER 323 H -0.01 0.01 -0.38 -0.55 8.46 7.53 2wbnA1 SER 323 HA -0.04 0.14 0.49 -0.75 4.49 4.33 2wbnA1 SER 323 HB2 -0.08 0.04 0.10 -0.04 3.95 3.97 2wbnA1 SER 323 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 2wbnA1 GLU 324 H 0.02 0.27 -0.45 -0.55 8.60 7.90 2wbnA1 GLU 324 HA -0.11 0.22 0.86 -0.75 4.29 4.51 2wbnA1 GLU 324 HB2 -0.45 0.06 0.13 -0.04 2.09 1.78 2wbnA1 GLU 324 HB3 -0.41 -0.12 0.13 -0.04 1.99 1.55 2wbnA1 GLU 324 HG2 -0.07 0.14 -0.20 -0.04 2.34 2.16 2wbnA1 GLU 324 HG3 0.06 -0.08 -0.19 -0.04 2.34 2.09 2wbnA1 PRO 325 HA -0.03 0.09 0.39 -0.51 4.44 4.37 2wbnA1 PRO 325 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 2wbnA1 PRO 325 HB3 -0.03 0.11 0.12 -0.04 2.02 2.18 2wbnA1 PRO 325 HG2 -0.05 -0.03 0.07 -0.04 2.03 1.98 2wbnA1 PRO 325 HG3 -0.04 0.10 0.06 -0.04 2.03 2.11 2wbnA1 PRO 325 HD2 -0.06 0.18 0.05 -0.04 3.68 3.80 2wbnA1 PRO 325 HD3 -0.04 0.32 -0.23 -0.04 3.65 3.66 2wbnA1 ARG 326 H -0.09 0.15 -0.25 -0.55 8.46 7.72 2wbnA1 ARG 326 HA -0.05 0.13 0.47 -0.75 4.34 4.13 2wbnA1 ARG 326 HB2 -0.07 0.02 -0.01 -0.04 1.90 1.80 2wbnA1 ARG 326 HB3 -0.05 0.03 0.07 -0.04 1.80 1.81 2wbnA1 ARG 326 HG2 -0.05 0.00 0.03 -0.04 1.67 1.61 2wbnA1 ARG 326 HG3 -0.04 0.05 0.00 -0.04 1.67 1.65 2wbnA1 ARG 326 HD2 -0.04 -0.03 -0.20 -0.04 3.22 2.91 2wbnA1 ARG 326 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.13 2wbnA1 SER 327 H -0.25 0.17 -0.24 -0.55 8.46 7.60 2wbnA1 SER 327 HA -0.17 0.06 0.58 -0.75 4.49 4.20 2wbnA1 SER 327 HB2 -1.25 0.15 0.09 -0.04 3.95 2.90 2wbnA1 SER 327 HB3 -0.92 -0.01 -0.01 -0.04 3.93 2.94 2wbnA1 ILE 328 H -0.18 0.43 -0.16 -0.55 8.25 7.79 2wbnA1 ILE 328 HA 0.17 0.05 0.44 -0.75 4.18 4.09 2wbnA1 ILE 328 HB 0.02 0.16 0.11 -0.04 1.89 2.14 2wbnA1 ILE 328 HG12 0.31 -0.02 -0.15 -0.04 1.49 1.58 2wbnA1 ILE 328 HG13 0.19 0.04 -0.07 -0.04 1.21 1.33 2wbnA1 ILE 328 HG23 0.06 -0.01 -0.24 -0.04 0.93 0.71 2wbnA1 ILE 328 HD13 0.10 0.00 -0.22 -0.04 0.88 0.72 2wbnA1 ASP 329 H -0.02 0.44 -0.09 -0.55 8.40 8.17 2wbnA1 ASP 329 HA 0.00 0.07 0.38 -0.75 4.63 4.34 2wbnA1 ASP 329 HB2 -0.03 0.03 0.19 -0.04 2.71 2.86 2wbnA1 ASP 329 HB3 -0.02 -0.02 -0.00 -0.04 2.70 2.62 2wbnA1 ALA 330 H -0.02 0.60 -0.22 -0.55 8.40 8.21 2wbnA1 ALA 330 HA -0.04 -0.01 0.39 -0.75 4.34 3.92 2wbnA1 ALA 330 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2wbnA1 LEU 331 H 0.10 0.58 -0.17 -0.55 8.37 8.33 2wbnA1 LEU 331 HA 0.31 -0.05 0.38 -0.75 4.35 4.24 2wbnA1 LEU 331 HB2 0.16 0.15 0.12 -0.04 1.64 2.03 2wbnA1 LEU 331 HB3 0.14 0.01 -0.04 -0.04 1.64 1.71 2wbnA1 LEU 331 HG 0.21 0.00 0.03 -0.04 1.64 1.84 2wbnA1 LEU 331 HD13 0.29 -0.01 -0.09 -0.04 0.93 1.08 2wbnA1 LEU 331 HD23 0.09 -0.03 0.00 -0.04 0.89 0.91 2wbnA1 LYS 332 H 0.06 0.46 -0.26 -0.55 8.42 8.13 2wbnA1 LYS 332 HA 0.05 0.17 0.36 -0.75 4.32 4.14 2wbnA1 LYS 332 HB2 0.03 0.07 0.21 -0.04 1.87 2.13 2wbnA1 LYS 332 HB3 0.02 -0.05 -0.04 -0.04 1.79 1.67 2wbnA1 LYS 332 HG2 0.03 -0.00 0.07 -0.04 1.46 1.52 2wbnA1 LYS 332 HG3 0.05 0.03 0.06 -0.04 1.46 1.56 2wbnA1 LYS 332 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.58 2wbnA1 LYS 332 HD3 0.02 -0.09 0.01 -0.04 1.68 1.58 2wbnA1 LYS 332 HE2 0.03 0.29 0.17 -0.04 2.99 3.43 2wbnA1 LYS 332 HE3 0.02 -0.11 0.07 -0.04 2.99 2.93 2wbnA1 LEU 333 H -0.01 0.77 0.14 -0.55 8.37 8.72 2wbnA1 LEU 333 HA -0.02 0.11 0.34 -0.75 4.35 4.04 2wbnA1 LEU 333 HB2 -0.03 -0.01 0.01 -0.04 1.64 1.57 2wbnA1 LEU 333 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.60 2wbnA1 LEU 333 HG -0.01 0.10 0.10 -0.04 1.64 1.80 2wbnA1 LEU 333 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 2wbnA1 LEU 333 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 2wbnA1 GLU 334 H -0.10 0.47 -0.01 -0.55 8.60 8.41 2wbnA1 GLU 334 HA -0.15 0.17 0.87 -0.75 4.29 4.43 2wbnA1 GLU 334 HB2 -0.21 -0.09 0.08 -0.04 2.09 1.83 2wbnA1 GLU 334 HB3 -0.73 0.06 0.05 -0.04 1.99 1.32 2wbnA1 GLU 334 HG2 -0.33 0.02 0.02 -0.04 2.34 2.00 2wbnA1 GLU 334 HG3 -0.17 -0.00 0.04 -0.04 2.34 2.17 2wbnA1 HIS 335 H -0.07 0.24 -0.10 -0.55 8.41 7.93 2wbnA1 HIS 335 HA 0.01 0.18 0.78 -0.75 4.63 4.84 2wbnA1 HIS 335 HB2 0.03 0.10 0.11 -0.04 3.26 3.45 2wbnA1 HIS 335 HB3 0.02 -0.05 0.12 -0.04 3.20 3.24 2wbnA1 HIS 335 HD2 0.03 -0.02 -0.39 -0.04 6.97 6.55 2wbnA1 HIS 335 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.62 2wbnA1 GLY 336 H 0.03 0.16 -0.30 -0.55 8.43 7.77 2wbnA1 GLY 336 HA2 0.03 0.12 0.26 -0.51 4.01 3.90 2wbnA1 GLY 336 HA3 0.03 -0.00 0.23 -0.51 4.01 3.77 2wbnA1 ILE 337 H 0.08 0.62 -0.14 -0.55 8.25 8.26 2wbnA1 ILE 337 HA 0.05 0.09 0.74 -0.75 4.18 4.31 2wbnA1 ILE 337 HB 0.09 -0.06 -0.06 -0.04 1.89 1.82 2wbnA1 ILE 337 HG12 0.09 0.11 -0.15 -0.04 1.49 1.50 2wbnA1 ILE 337 HG13 0.06 -0.11 -0.05 -0.04 1.21 1.06 2wbnA1 ILE 337 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.75 2wbnA1 ILE 337 HD13 0.02 0.02 -0.08 -0.04 0.88 0.80 2wbnA1 ASN 338 H 0.04 0.28 0.04 -0.55 8.53 8.34 2wbnA1 ASN 338 HA 0.03 0.07 0.23 -0.75 4.76 4.34 2wbnA1 ASN 338 HB2 0.03 0.02 0.07 -0.04 2.88 2.96 2wbnA1 ASN 338 HB3 0.02 -0.01 -0.01 -0.04 2.79 2.75 2wbnA1 ASN 338 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2wbnA1 ASN 338 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 2wbnA1 ARG 339 H 0.05 0.15 -0.14 -0.55 8.46 7.97 2wbnA1 ARG 339 HA 0.03 0.14 0.50 -0.75 4.34 4.26 2wbnA1 ARG 339 HB2 0.05 0.21 -0.04 -0.04 1.90 2.07 2wbnA1 ARG 339 HB3 0.04 -0.09 0.01 -0.04 1.80 1.72 2wbnA1 ARG 339 HG2 0.03 -0.02 -0.10 -0.04 1.67 1.54 2wbnA1 ARG 339 HG3 0.03 -0.09 -0.06 -0.04 1.67 1.52 2wbnA1 ARG 339 HD2 0.04 0.14 -0.20 -0.04 3.22 3.16 2wbnA1 ARG 339 HD3 0.03 -0.04 -0.13 -0.04 3.22 3.04 2wbnA1 ILE 340 H 0.05 0.38 -0.63 -0.55 8.25 7.50 2wbnA1 ILE 340 HA 0.07 0.25 0.99 -0.75 4.18 4.74 2wbnA1 ILE 340 HB 0.09 -0.05 -0.10 -0.04 1.89 1.79 2wbnA1 ILE 340 HG12 0.11 -0.09 -0.22 -0.04 1.49 1.25 2wbnA1 ILE 340 HG13 0.09 0.16 -0.02 -0.04 1.21 1.40 2wbnA1 ILE 340 HG23 0.08 0.05 -0.04 -0.04 0.93 0.98 2wbnA1 ILE 340 HD13 0.17 -0.04 -0.12 -0.04 0.88 0.84 2wbnA1 GLU 341 H 0.04 0.74 0.30 -0.55 8.60 9.13 2wbnA1 GLU 341 HA 0.03 0.08 0.39 -0.75 4.29 4.04 2wbnA1 GLU 341 HB2 0.01 -0.05 0.14 -0.04 2.09 2.15 2wbnA1 GLU 341 HB3 0.02 0.07 -0.08 -0.04 1.99 1.96 2wbnA1 GLU 341 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 2wbnA1 GLU 341 HG3 -0.01 0.11 -0.23 -0.04 2.34 2.17 2wbnA1 GLY 342 H 0.01 0.12 0.09 -0.55 8.43 8.11 2wbnA1 GLY 342 HA2 -0.00 0.12 0.51 -0.51 4.01 4.13 2wbnA1 GLY 342 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2wbnA1 ALA 343 H -0.12 0.62 0.28 -0.55 8.40 8.64 2wbnA1 ALA 343 HA -0.06 0.04 0.58 -0.75 4.34 4.15 2wbnA1 ALA 343 HB3 -0.19 -0.04 0.04 -0.04 1.41 1.18 2wbnA1 LYS 344 H -0.04 0.12 0.18 -0.55 8.42 8.13 2wbnA1 LYS 344 HA -0.03 0.10 0.50 -0.75 4.32 4.13 2wbnA1 LYS 344 HB2 -0.04 -0.02 0.10 -0.04 1.87 1.87 2wbnA1 LYS 344 HB3 -0.03 -0.01 -0.00 -0.04 1.79 1.70 2wbnA1 LYS 344 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.40 2wbnA1 LYS 344 HG3 -0.03 0.09 0.04 -0.04 1.46 1.52 2wbnA1 LYS 344 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 2wbnA1 LYS 344 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 2wbnA1 LYS 344 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 2wbnA1 LYS 344 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.91 2wbnA1 LYS 345 H -0.04 -0.00 -0.07 -0.55 8.42 7.75 2wbnA1 LYS 345 HA -0.04 0.08 0.41 -0.75 4.32 4.02 2wbnA1 LYS 345 HB2 -0.02 -0.02 0.03 -0.04 1.87 1.82 2wbnA1 LYS 345 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.71 2wbnA1 LYS 345 HG2 -0.08 0.01 -0.01 -0.04 1.46 1.34 2wbnA1 LYS 345 HG3 -0.07 -0.01 -0.00 -0.04 1.46 1.34 2wbnA1 LYS 345 HD2 -0.09 0.01 0.01 -0.04 1.69 1.59 2wbnA1 LYS 345 HD3 -0.11 -0.08 0.01 -0.04 1.68 1.46 2wbnA1 LYS 345 HE2 -0.19 -0.05 0.00 -0.04 2.99 2.71 2wbnA1 LYS 345 HE3 -0.15 0.14 0.03 -0.04 2.99 2.98 2wbnA1 GLY 346 H -0.02 0.04 0.10 -0.55 8.43 8.01 2wbnA1 GLY 346 HA2 -0.01 0.24 0.52 -0.51 4.01 4.25 2wbnA1 GLY 346 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 2wbnA1 PRO 347 HA 0.04 0.11 0.47 -0.51 4.44 4.54 2wbnA1 PRO 347 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 2wbnA1 PRO 347 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2wbnA1 PRO 347 HG2 0.00 0.08 0.09 -0.04 2.03 2.16 2wbnA1 PRO 347 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2wbnA1 PRO 347 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 2wbnA1 PRO 347 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 2wbnA1 ASP 348 H 0.01 0.14 -0.19 -0.55 8.40 7.80 2wbnA1 ASP 348 HA 0.02 0.13 0.54 -0.75 4.63 4.56 2wbnA1 ASP 348 HB2 0.00 0.01 0.02 -0.04 2.71 2.70 2wbnA1 ASP 348 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 2wbnA1 SER 349 H 0.02 0.39 -0.56 -0.55 8.46 7.75 2wbnA1 SER 349 HA 0.01 0.17 0.74 -0.75 4.49 4.65 2wbnA1 SER 349 HB2 -0.05 0.04 0.08 -0.04 3.95 3.97 2wbnA1 SER 349 HB3 -0.04 -0.10 0.01 -0.04 3.93 3.76 2wbnA1 VAL 350 H 0.04 0.32 -0.23 -0.55 8.24 7.82 2wbnA1 VAL 350 HA 0.06 0.06 0.19 -0.75 4.13 3.69 2wbnA1 VAL 350 HB 0.04 0.01 0.13 -0.04 2.12 2.27 2wbnA1 VAL 350 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 2wbnA1 VAL 350 HG23 0.06 0.03 0.06 -0.04 0.95 1.06 2wbnA1 GLU 351 H 0.05 0.14 -0.10 -0.55 8.60 8.15 2wbnA1 GLU 351 HA 0.04 0.07 0.37 -0.75 4.29 4.02 2wbnA1 GLU 351 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 2wbnA1 GLU 351 HB3 0.04 -0.03 0.08 -0.04 1.99 2.05 2wbnA1 GLU 351 HG2 0.02 -0.01 -0.23 -0.04 2.34 2.07 2wbnA1 GLU 351 HG3 0.01 0.28 0.09 -0.04 2.34 2.69 2wbnA1 HIS 352 H 0.15 0.09 -0.23 -0.55 8.41 7.86 2wbnA1 HIS 352 HA 0.04 0.05 0.41 -0.75 4.63 4.38 2wbnA1 HIS 352 HB2 0.02 -0.03 0.09 -0.04 3.26 3.30 2wbnA1 HIS 352 HB3 0.02 0.13 0.08 -0.04 3.20 3.38 2wbnA1 HIS 352 HD2 0.02 0.01 -0.37 -0.04 6.97 6.58 2wbnA1 HIS 352 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 2wbnA1 GLY 353 H 0.16 0.53 -0.19 -0.55 8.43 8.37 2wbnA1 GLY 353 HA2 0.18 0.07 0.32 -0.51 4.01 4.07 2wbnA1 GLY 353 HA3 0.09 0.03 0.25 -0.51 4.01 3.88 2wbnA1 GLU 354 H 0.09 0.50 -0.11 -0.55 8.60 8.54 2wbnA1 GLU 354 HA 0.14 0.02 0.55 -0.75 4.29 4.25 2wbnA1 GLU 354 HB2 0.04 0.13 0.12 -0.04 2.09 2.34 2wbnA1 GLU 354 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.90 2wbnA1 GLU 354 HG2 0.05 -0.04 -0.04 -0.04 2.34 2.26 2wbnA1 GLU 354 HG3 0.05 0.14 0.02 -0.04 2.34 2.50 2wbnA1 ARG 355 H 0.05 0.58 -0.06 -0.55 8.46 8.48 2wbnA1 ARG 355 HA -0.04 0.01 0.47 -0.75 4.34 4.03 2wbnA1 ARG 355 HB2 -0.03 0.03 0.10 -0.04 1.90 1.96 2wbnA1 ARG 355 HB3 -0.06 0.12 0.14 -0.04 1.80 1.96 2wbnA1 ARG 355 HG2 -0.07 0.02 -0.19 -0.04 1.67 1.39 2wbnA1 ARG 355 HG3 -0.06 -0.02 0.01 -0.04 1.67 1.56 2wbnA1 ARG 355 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.06 2wbnA1 ARG 355 HD3 -0.12 -0.01 -0.03 -0.04 3.22 3.02 2wbnA1 TRP 356 H 0.22 0.50 -0.19 -0.55 7.97 7.95 2wbnA1 TRP 356 HA -0.08 0.03 0.33 -0.75 4.62 4.16 2wbnA1 TRP 356 HB2 -0.00 0.04 0.04 -0.04 3.23 3.27 2wbnA1 TRP 356 HB3 -0.02 0.08 0.06 -0.04 3.23 3.31 2wbnA1 TRP 356 HD1 0.00 -0.04 -0.11 -0.04 7.22 7.02 2wbnA1 TRP 356 HE1 0.02 0.06 -0.14 -0.04 10.20 10.09 2wbnA1 TRP 356 HE3 -0.22 0.02 -0.29 -0.04 7.59 7.06 2wbnA1 TRP 356 HZ2 -0.03 0.05 -0.05 -0.04 7.44 7.37 2wbnA1 TRP 356 HZ3 -1.04 -0.07 -0.14 -0.04 7.13 5.84 2wbnA1 TRP 356 HH2 -0.87 -0.06 -0.10 -0.04 7.19 6.12 2wbnA1 LEU 357 H 0.28 0.39 -0.26 -0.55 8.37 8.23 2wbnA1 LEU 357 HA -0.19 0.03 0.36 -0.75 4.35 3.79 2wbnA1 LEU 357 HB2 0.32 0.12 0.12 -0.04 1.64 2.16 2wbnA1 LEU 357 HB3 0.22 -0.07 -0.05 -0.04 1.64 1.70 2wbnA1 LEU 357 HG 0.26 0.17 0.01 -0.04 1.64 2.04 2wbnA1 LEU 357 HD13 0.12 -0.05 -0.11 -0.04 0.93 0.86 2wbnA1 LEU 357 HD23 -0.24 -0.01 -0.12 -0.04 0.89 0.48 2wbnA1 ASP 358 H 0.03 0.47 -0.23 -0.55 8.40 8.13 2wbnA1 ASP 358 HA 0.11 -0.05 0.42 -0.75 4.63 4.36 2wbnA1 ASP 358 HB2 -0.43 -0.03 0.11 -0.04 2.71 2.31 2wbnA1 ASP 358 HB3 -0.13 0.12 0.13 -0.04 2.70 2.79 2wbnA1 GLU 359 H -0.18 0.39 -0.40 -0.55 8.60 7.87 2wbnA1 GLU 359 HA -0.13 0.08 0.64 -0.75 4.29 4.13 2wbnA1 GLU 359 HB2 -0.21 0.12 0.10 -0.04 2.09 2.05 2wbnA1 GLU 359 HB3 -0.21 -0.07 0.08 -0.04 1.99 1.75 2wbnA1 GLU 359 HG2 -0.10 -0.04 0.03 -0.04 2.34 2.19 2wbnA1 GLU 359 HG3 -0.10 -0.03 -0.09 -0.04 2.34 2.08 2wbnA1 LEU 360 H -0.31 0.28 -0.43 -0.55 8.37 7.36 2wbnA1 LEU 360 HA -0.37 0.00 0.49 -0.75 4.35 3.72 2wbnA1 LEU 360 HB2 -0.30 0.05 -0.04 -0.04 1.64 1.30 2wbnA1 LEU 360 HB3 -0.32 0.05 0.04 -0.04 1.64 1.37 2wbnA1 LEU 360 HG -0.93 0.19 0.01 -0.04 1.64 0.87 2wbnA1 LEU 360 HD13 -0.61 -0.03 -0.05 -0.04 0.93 0.20 2wbnA1 LEU 360 HD23 -0.82 -0.03 -0.16 -0.04 0.89 -0.17 2wbnA1 ASP 361 H -0.17 0.43 0.38 -0.55 8.40 8.49 2wbnA1 ASP 361 HA -0.09 0.04 0.56 -0.75 4.63 4.38 2wbnA1 ASP 361 HB2 -0.09 0.24 0.26 -0.04 2.71 3.07 2wbnA1 ASP 361 HB3 -0.07 -0.12 0.05 -0.04 2.70 2.53 2wbnA1 ALA 362 H -0.16 0.33 0.16 -0.55 8.40 8.19 2wbnA1 ALA 362 HA -0.10 0.38 0.62 -0.75 4.34 4.49 2wbnA1 ALA 362 HB3 -0.12 -0.02 -0.07 -0.04 1.41 1.16 2wbnA1 ILE 363 H -0.12 0.63 0.08 -0.55 8.25 8.29 2wbnA1 ILE 363 HA -0.21 0.11 0.90 -0.75 4.18 4.23 2wbnA1 ILE 363 HB -0.18 -0.01 0.02 -0.04 1.89 1.68 2wbnA1 ILE 363 HG12 -0.37 -0.03 -0.04 -0.04 1.49 1.01 2wbnA1 ILE 363 HG13 -0.19 0.05 -0.29 -0.04 1.21 0.74 2wbnA1 ILE 363 HG23 -0.37 -0.03 -0.22 -0.04 0.93 0.26 2wbnA1 ILE 363 HD13 -0.20 0.03 -0.14 -0.04 0.88 0.53 2wbnA1 VAL 364 H -0.10 0.68 0.29 -0.55 8.24 8.56 2wbnA1 VAL 364 HA -0.06 0.27 0.73 -0.75 4.13 4.32 2wbnA1 VAL 364 HB -0.26 -0.06 0.21 -0.04 2.12 1.97 2wbnA1 VAL 364 HG13 0.10 -0.02 -0.14 -0.04 0.97 0.87 2wbnA1 VAL 364 HG23 -0.32 0.03 -0.12 -0.04 0.95 0.50 2wbnA1 ILE 365 H -0.02 0.87 0.45 -0.55 8.25 9.00 2wbnA1 ILE 365 HA -0.08 0.08 1.00 -0.75 4.18 4.42 2wbnA1 ILE 365 HB -0.06 0.04 0.01 -0.04 1.89 1.84 2wbnA1 ILE 365 HG12 -0.16 -0.03 -0.29 -0.04 1.49 0.96 2wbnA1 ILE 365 HG13 -0.08 0.01 -0.67 -0.04 1.21 0.43 2wbnA1 ILE 365 HG23 -0.11 -0.04 -0.27 -0.04 0.93 0.46 2wbnA1 ILE 365 HD13 -0.25 0.01 -0.26 -0.04 0.88 0.35 2wbnA1 ASP 366 H -0.04 0.28 0.15 -0.55 8.40 8.24 2wbnA1 ASP 366 HA 0.01 0.33 0.88 -0.75 4.63 5.08 2wbnA1 ASP 366 HB2 0.04 0.06 0.09 -0.04 2.71 2.86 2wbnA1 ASP 366 HB3 0.01 0.06 0.26 -0.04 2.70 2.99 2wbnA1 PRO 367 HA -0.01 0.09 0.13 -0.51 4.44 4.13 2wbnA1 PRO 367 HB2 0.01 0.04 -0.10 -0.04 2.28 2.18 2wbnA1 PRO 367 HB3 0.01 0.08 0.02 -0.04 2.02 2.08 2wbnA1 PRO 367 HG2 0.01 0.06 -0.07 -0.04 2.03 1.99 2wbnA1 PRO 367 HG3 0.00 0.11 -0.08 -0.04 2.03 2.02 2wbnA1 PRO 367 HD2 0.01 -0.01 -0.23 -0.04 3.68 3.40 2wbnA1 PRO 367 HD3 -0.00 0.33 0.07 -0.04 3.65 4.00 2wbnA1 LEU 368 H 0.01 -0.03 -0.33 -0.55 8.37 7.47 2wbnA1 LEU 368 HA 0.01 0.15 0.59 -0.75 4.35 4.34 2wbnA1 LEU 368 HB2 0.01 -0.07 0.07 -0.04 1.64 1.62 2wbnA1 LEU 368 HB3 0.01 0.10 0.06 -0.04 1.64 1.77 2wbnA1 LEU 368 HG 0.01 -0.18 0.10 -0.04 1.64 1.53 2wbnA1 LEU 368 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2wbnA1 LEU 368 HD23 0.01 0.04 -0.01 -0.04 0.89 0.89 2wbnA1 ARG 369 H -0.00 0.24 -0.22 -0.55 8.46 7.93 2wbnA1 ARG 369 HA 0.02 0.17 0.77 -0.75 4.34 4.55 2wbnA1 ARG 369 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 2wbnA1 ARG 369 HB3 0.01 0.21 0.02 -0.04 1.80 1.99 2wbnA1 ARG 369 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 2wbnA1 ARG 369 HG3 0.02 -0.22 -0.01 -0.04 1.67 1.42 2wbnA1 ARG 369 HD2 0.03 -0.04 0.08 -0.04 3.22 3.26 2wbnA1 ARG 369 HD3 0.04 0.14 0.07 -0.04 3.22 3.43 2wbnA1 THR 370 H -0.03 0.46 -0.03 -0.55 8.28 8.13 2wbnA1 THR 370 HA -0.03 0.24 0.87 -0.75 4.39 4.71 2wbnA1 THR 370 HB -0.14 -0.17 -0.02 -0.04 4.32 3.95 2wbnA1 THR 370 HG23 -0.17 0.03 -0.51 -0.04 1.22 0.53 2wbnA1 PRO 371 HA 0.00 0.05 0.39 -0.51 4.44 4.37 2wbnA1 PRO 371 HB2 0.02 0.00 -0.05 -0.04 2.28 2.21 2wbnA1 PRO 371 HB3 0.01 0.17 0.10 -0.04 2.02 2.25 2wbnA1 PRO 371 HG2 0.01 -0.07 0.04 -0.04 2.03 1.97 2wbnA1 PRO 371 HG3 0.01 0.12 0.01 -0.04 2.03 2.13 2wbnA1 PRO 371 HD2 0.00 0.15 0.01 -0.04 3.68 3.81 2wbnA1 PRO 371 HD3 0.00 0.27 -0.41 -0.04 3.65 3.47 2wbnA1 ASN 372 H 0.01 0.16 -0.19 -0.55 8.53 7.96 2wbnA1 ASN 372 HA 0.04 0.15 0.48 -0.75 4.76 4.68 2wbnA1 ASN 372 HB2 0.02 -0.02 0.00 -0.04 2.88 2.84 2wbnA1 ASN 372 HB3 0.05 -0.02 -0.08 -0.04 2.79 2.70 2wbnA1 ASN 372 HD21 0.02 0.09 0.01 -0.04 7.03 7.10 2wbnA1 ASN 372 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2wbnA1 ILE 373 H 0.01 0.11 -0.22 -0.55 8.25 7.60 2wbnA1 ILE 373 HA 0.23 -0.02 0.35 -0.75 4.18 3.99 2wbnA1 ILE 373 HB -0.11 0.09 0.01 -0.04 1.89 1.84 2wbnA1 ILE 373 HG12 0.16 0.00 -0.07 -0.04 1.49 1.54 2wbnA1 ILE 373 HG13 -0.01 -0.11 -0.04 -0.04 1.21 1.01 2wbnA1 ILE 373 HG23 -0.14 0.02 -0.23 -0.04 0.93 0.55 2wbnA1 ILE 373 HD13 -0.46 0.02 -0.04 -0.04 0.88 0.36 2wbnA1 ALA 374 H 0.00 0.47 -0.29 -0.55 8.40 8.04 2wbnA1 ALA 374 HA 0.02 0.05 0.25 -0.75 4.34 3.92 2wbnA1 ALA 374 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 2wbnA1 ARG 375 H 0.05 0.45 -0.18 -0.55 8.46 8.23 2wbnA1 ARG 375 HA 0.04 0.05 0.33 -0.75 4.34 4.00 2wbnA1 ARG 375 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 2wbnA1 ARG 375 HB3 0.05 -0.00 0.17 -0.04 1.80 1.97 2wbnA1 ARG 375 HG2 0.03 0.02 -0.17 -0.04 1.67 1.51 2wbnA1 ARG 375 HG3 0.03 0.01 0.03 -0.04 1.67 1.69 2wbnA1 ARG 375 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.17 2wbnA1 ARG 375 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2wbnA1 GLU 376 H 0.08 0.54 -0.11 -0.55 8.60 8.57 2wbnA1 GLU 376 HA -0.01 0.09 0.30 -0.75 4.29 3.92 2wbnA1 GLU 376 HB2 0.05 -0.02 0.09 -0.04 2.09 2.17 2wbnA1 GLU 376 HB3 -0.11 0.00 0.05 -0.04 1.99 1.89 2wbnA1 GLU 376 HG2 0.01 0.09 -0.03 -0.04 2.34 2.36 2wbnA1 GLU 376 HG3 0.05 0.15 0.01 -0.04 2.34 2.51 2wbnA1 PHE 377 H 0.28 0.56 -0.11 -0.55 8.34 8.51 2wbnA1 PHE 377 HA -0.11 0.01 0.39 -0.75 4.62 4.16 2wbnA1 PHE 377 HB2 -0.08 0.12 0.05 -0.04 3.15 3.19 2wbnA1 PHE 377 HB3 -0.22 0.05 -0.09 -0.04 3.06 2.76 2wbnA1 PHE 377 HD2 -0.59 0.12 -0.03 -0.04 7.28 6.75 2wbnA1 PHE 377 HE2 -0.27 -0.03 -0.19 -0.04 7.38 6.85 2wbnA1 PHE 377 HZ -0.10 -0.00 -0.09 -0.04 7.32 7.09 2wbnA1 GLU 378 H 0.11 0.45 -0.15 -0.55 8.60 8.47 2wbnA1 GLU 378 HA 0.07 0.08 0.49 -0.75 4.29 4.18 2wbnA1 GLU 378 HB2 0.04 -0.05 0.10 -0.04 2.09 2.15 2wbnA1 GLU 378 HB3 0.04 0.02 0.10 -0.04 1.99 2.11 2wbnA1 GLU 378 HG2 0.03 0.01 -0.18 -0.04 2.34 2.16 2wbnA1 GLU 378 HG3 0.03 0.04 0.09 -0.04 2.34 2.45 2wbnA1 ASN 379 H 0.03 0.33 -0.27 -0.55 8.53 8.07 2wbnA1 ASN 379 HA 0.01 0.15 0.60 -0.75 4.76 4.76 2wbnA1 ASN 379 HB2 0.01 0.07 0.08 -0.04 2.88 3.00 2wbnA1 ASN 379 HB3 0.00 -0.10 0.07 -0.04 2.79 2.72 2wbnA1 ASN 379 HD21 0.02 -0.12 0.00 -0.04 7.03 6.89 2wbnA1 ASN 379 HD22 0.02 0.45 0.16 -0.04 7.74 8.33 2wbnA1 ILE 380 H -0.01 0.34 -0.08 -0.55 8.25 7.96 2wbnA1 ILE 380 HA -0.05 -0.07 0.46 -0.75 4.18 3.77 2wbnA1 ILE 380 HB -0.10 0.10 0.16 -0.04 1.89 2.02 2wbnA1 ILE 380 HG12 -0.07 -0.11 -0.01 -0.04 1.49 1.26 2wbnA1 ILE 380 HG13 -0.08 0.07 0.10 -0.04 1.21 1.26 2wbnA1 ILE 380 HG23 0.08 0.03 -0.05 -0.04 0.93 0.95 2wbnA1 ILE 380 HD13 -0.09 0.01 0.01 -0.04 0.88 0.78 2wbnA1 ASP 381 H -0.06 0.05 0.26 -0.55 8.40 8.10 2wbnA1 ASP 381 HA -0.16 0.24 0.89 -0.75 4.63 4.84 2wbnA1 ASP 381 HB2 -0.03 -0.11 0.09 -0.04 2.71 2.62 2wbnA1 ASP 381 HB3 -0.02 0.12 0.13 -0.04 2.70 2.89 2wbnA1 TYR 382 H -0.09 0.24 0.19 -0.55 8.29 8.07 2wbnA1 TYR 382 HA -0.05 0.02 0.74 -0.75 4.56 4.52 2wbnA1 TYR 382 HB2 -0.04 -0.00 0.15 -0.04 3.06 3.13 2wbnA1 TYR 382 HB3 -0.04 0.22 0.16 -0.04 2.98 3.28 2wbnA1 TYR 382 HD2 -0.07 0.11 -0.23 -0.04 7.15 6.93 2wbnA1 TYR 382 HE2 -0.12 -0.00 -0.39 -0.04 6.85 6.29 2wbnA1 GLN 383 H 0.12 0.68 0.29 -0.55 8.47 9.01 2wbnA1 GLN 383 HA 0.04 0.03 0.56 -0.75 4.36 4.24 2wbnA1 GLN 383 HB2 0.04 -0.01 0.01 -0.04 2.15 2.14 2wbnA1 GLN 383 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 2wbnA1 GLN 383 HG2 0.02 -0.07 -0.02 -0.04 2.40 2.29 2wbnA1 GLN 383 HG3 0.03 0.07 -0.54 -0.04 2.39 1.91 2wbnA1 GLN 383 HE21 0.02 -0.08 -0.05 -0.04 6.97 6.81 2wbnA1 GLN 383 HE22 0.02 0.35 -0.07 -0.04 7.69 7.95 2wbnA1 THR 384 H 0.02 0.17 0.16 -0.55 8.28 8.09 2wbnA1 THR 384 HA 0.01 0.24 0.71 -0.75 4.39 4.59 2wbnA1 THR 384 HB 0.01 -0.05 -0.35 -0.04 4.32 3.89 2wbnA1 THR 384 HG23 0.03 0.02 -0.41 -0.04 1.22 0.82 2wbnA1 ASP 385 H -0.00 0.34 0.08 -0.55 8.40 8.27 2wbnA1 ASP 385 HA -0.00 0.17 0.60 -0.75 4.63 4.64 2wbnA1 ASP 385 HB2 -0.01 -0.11 0.14 -0.04 2.71 2.69 2wbnA1 ASP 385 HB3 -0.01 0.09 -0.01 -0.04 2.70 2.73 2wbnA1 LYS 386 H -0.00 0.14 0.14 -0.55 8.42 8.15 2wbnA1 LYS 386 HA 0.00 0.13 0.46 -0.75 4.32 4.15 2wbnA1 LYS 386 HB2 -0.00 -0.09 0.18 -0.04 1.87 1.92 2wbnA1 LYS 386 HB3 -0.00 0.07 0.04 -0.04 1.79 1.86 2wbnA1 LYS 386 HG2 0.00 0.05 0.08 -0.04 1.46 1.54 2wbnA1 LYS 386 HG3 -0.00 -0.03 0.12 -0.04 1.46 1.51 2wbnA1 LYS 386 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 2wbnA1 LYS 386 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 2wbnA1 LYS 386 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 2wbnA1 LYS 386 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.98 2wbnA1 ASN 387 H -0.01 0.06 -0.06 -0.55 8.53 7.98 2wbnA1 ASN 387 HA -0.00 0.10 0.32 -0.75 4.76 4.42 2wbnA1 ASN 387 HB2 -0.01 -0.05 0.00 -0.04 2.88 2.78 2wbnA1 ASN 387 HB3 -0.01 0.07 0.11 -0.04 2.79 2.92 2wbnA1 ASN 387 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 2wbnA1 ASN 387 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 2wbnA1 GLY 388 H -0.00 0.27 -1.10 -0.55 8.43 7.05 2wbnA1 GLY 388 HA2 0.00 0.10 0.22 -0.51 4.01 3.83 2wbnA1 GLY 388 HA3 0.00 0.06 0.27 -0.51 4.01 3.82 2wbnA1 ASP 389 H -0.01 -0.12 -0.36 -0.55 8.40 7.36 2wbnA1 ASP 389 HA -0.01 0.24 0.67 -0.75 4.63 4.78 2wbnA1 ASP 389 HB2 -0.02 -0.15 -0.07 -0.04 2.71 2.43 2wbnA1 ASP 389 HB3 -0.03 0.14 -0.00 -0.04 2.70 2.77 2wbnA1 PRO 390 HA 0.00 0.29 0.57 -0.51 4.44 4.79 2wbnA1 PRO 390 HB2 -0.14 0.01 -0.02 -0.04 2.28 2.09 2wbnA1 PRO 390 HB3 0.08 0.10 0.11 -0.04 2.02 2.27 2wbnA1 PRO 390 HG2 -0.01 0.05 0.12 -0.04 2.03 2.15 2wbnA1 PRO 390 HG3 0.03 0.07 0.13 -0.04 2.03 2.22 2wbnA1 PRO 390 HD2 -0.04 0.05 0.19 -0.04 3.68 3.84 2wbnA1 PRO 390 HD3 -0.01 0.12 0.27 -0.04 3.65 3.99 2wbnA1 ILE 391 H -0.03 0.47 0.17 -0.55 8.25 8.30 2wbnA1 ILE 391 HA -0.13 0.20 0.80 -0.75 4.18 4.30 2wbnA1 ILE 391 HB -0.05 -0.00 0.02 -0.04 1.89 1.82 2wbnA1 ILE 391 HG12 -0.00 0.07 -0.26 -0.04 1.49 1.25 2wbnA1 ILE 391 HG13 -0.01 -0.17 -0.25 -0.04 1.21 0.73 2wbnA1 ILE 391 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 2wbnA1 ILE 391 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.69 2wbnA1 PRO 392 HA -0.46 0.18 0.27 -0.51 4.44 3.92 2wbnA1 PRO 392 HB2 -0.09 -0.02 0.16 -0.04 2.28 2.28 2wbnA1 PRO 392 HB3 -0.20 0.08 0.05 -0.04 2.02 1.90 2wbnA1 PRO 392 HG2 -0.08 -0.00 0.03 -0.04 2.03 1.93 2wbnA1 PRO 392 HG3 -0.14 0.09 0.03 -0.04 2.03 1.96 2wbnA1 PRO 392 HD2 -0.07 0.05 0.01 -0.04 3.68 3.63 2wbnA1 PRO 392 HD3 -0.11 0.12 0.18 -0.04 3.65 3.80 2wbnA1 ARG 393 H 0.01 0.44 -0.67 -0.55 8.46 7.68 2wbnA1 ARG 393 HA 0.05 0.08 0.77 -0.75 4.34 4.49 2wbnA1 ARG 393 HB2 0.01 -0.05 -0.16 -0.04 1.90 1.66 2wbnA1 ARG 393 HB3 0.03 -0.03 -0.04 -0.04 1.80 1.72 2wbnA1 ARG 393 HG2 0.03 0.17 -0.05 -0.04 1.67 1.77 2wbnA1 ARG 393 HG3 0.02 -0.06 0.01 -0.04 1.67 1.60 2wbnA1 ARG 393 HD2 0.02 0.01 -0.07 -0.04 3.22 3.14 2wbnA1 ARG 393 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 2wbnA1 LEU 394 H 0.05 0.08 0.04 -0.55 8.37 8.00 2wbnA1 LEU 394 HA 0.01 0.19 0.72 -0.75 4.35 4.52 2wbnA1 LEU 394 HB2 -0.02 -0.09 0.01 -0.04 1.64 1.50 2wbnA1 LEU 394 HB3 -0.06 0.11 0.05 -0.04 1.64 1.70 2wbnA1 LEU 394 HG -0.06 -0.07 -0.08 -0.04 1.64 1.39 2wbnA1 LEU 394 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.82 2wbnA1 LEU 394 HD23 -0.39 0.02 -0.23 -0.04 0.89 0.25 2wbnA1 GLU 395 H -0.02 0.65 0.25 -0.55 8.60 8.94 2wbnA1 GLU 395 HA 0.00 -0.02 0.44 -0.75 4.29 3.96 2wbnA1 GLU 395 HB2 -0.03 0.02 0.10 -0.04 2.09 2.14 2wbnA1 GLU 395 HB3 -0.01 -0.07 -0.03 -0.04 1.99 1.83 2wbnA1 GLU 395 HG2 0.00 -0.06 -0.05 -0.04 2.34 2.20 2wbnA1 GLU 395 HG3 -0.00 0.16 -0.23 -0.04 2.34 2.23 2wbnA1 ASP 396 H 0.00 0.13 0.06 -0.55 8.40 8.05 2wbnA1 ASP 396 HA -0.02 0.14 0.64 -0.75 4.63 4.63 2wbnA1 ASP 396 HB2 0.01 0.07 0.06 -0.04 2.71 2.81 2wbnA1 ASP 396 HB3 0.02 -0.01 0.19 -0.04 2.70 2.86 2wbnA1 LYS 397 H -0.07 0.52 -0.37 -0.55 8.42 7.95 2wbnA1 LYS 397 HA -0.01 0.02 0.62 -0.75 4.32 4.19 2wbnA1 LYS 397 HB2 0.01 0.13 -0.20 -0.04 1.87 1.77 2wbnA1 LYS 397 HB3 -0.01 -0.03 -0.25 -0.04 1.79 1.46 2wbnA1 LYS 397 HG2 -0.00 0.05 -0.31 -0.04 1.46 1.16 2wbnA1 LYS 397 HG3 0.03 -0.07 -0.02 -0.04 1.46 1.36 2wbnA1 LYS 397 HD2 0.02 0.00 -0.06 -0.04 1.69 1.61 2wbnA1 LYS 397 HD3 0.01 0.03 -0.09 -0.04 1.68 1.59 2wbnA1 LYS 397 HE2 0.02 0.03 -0.04 -0.04 2.99 2.95 2wbnA1 LYS 397 HE3 0.02 0.01 -0.06 -0.04 2.99 2.91 2wbnA1 ASP 398 H -0.06 0.13 0.10 -0.55 8.40 8.03 2wbnA1 ASP 398 HA -0.04 -0.03 0.32 -0.75 4.63 4.12 2wbnA1 ASP 398 HB2 -0.04 0.22 -0.14 -0.04 2.71 2.72 2wbnA1 ASP 398 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 2wbnA1 ASN 399 H -0.83 0.02 -0.18 -0.55 8.53 6.99 2wbnA1 ASN 399 HA -0.23 0.25 0.75 -0.75 4.76 4.77 2wbnA1 ASN 399 HB2 -0.17 -0.01 0.06 -0.04 2.88 2.72 2wbnA1 ASN 399 HB3 -0.16 0.31 -0.28 -0.04 2.79 2.61 2wbnA1 ASN 399 HD21 -0.04 -0.02 -0.10 -0.04 7.03 6.83 2wbnA1 ASN 399 HD22 -0.08 0.14 -0.03 -0.04 7.74 7.73 2wbnA1 HIS 400 H -0.49 0.18 -0.05 -0.55 8.41 7.50 2wbnA1 HIS 400 HA -0.01 0.10 0.26 -0.75 4.63 4.23 2wbnA1 HIS 400 HB2 -0.01 0.02 -0.02 -0.04 3.26 3.21 2wbnA1 HIS 400 HB3 -0.00 0.16 0.00 -0.04 3.20 3.31 2wbnA1 HIS 400 HD2 0.02 0.07 -0.01 -0.04 6.97 7.01 2wbnA1 HIS 400 HE1 0.04 0.09 0.01 -0.04 7.75 7.85 2wbnA1 THR 401 H 0.04 0.13 -0.18 -0.55 8.28 7.72 2wbnA1 THR 401 HA 0.08 0.13 0.44 -0.75 4.39 4.29 2wbnA1 THR 401 HB 0.20 0.05 -0.07 -0.04 4.32 4.46 2wbnA1 THR 401 HG23 0.08 -0.02 -0.18 -0.04 1.22 1.05 2wbnA1 ILE 402 H -0.12 0.07 -0.49 -0.55 8.25 7.16 2wbnA1 ILE 402 HA -0.07 0.12 0.44 -0.75 4.18 3.91 2wbnA1 ILE 402 HB -0.23 0.10 0.05 -0.04 1.89 1.77 2wbnA1 ILE 402 HG12 -1.81 0.05 -0.11 -0.04 1.49 -0.42 2wbnA1 ILE 402 HG13 -0.48 -0.20 -0.10 -0.04 1.21 0.39 2wbnA1 ILE 402 HG23 -0.23 0.02 -0.11 -0.04 0.93 0.57 2wbnA1 ILE 402 HD13 -0.37 0.06 -0.09 -0.04 0.88 0.45 2wbnA1 ASP 403 H -0.13 0.55 -0.07 -0.55 8.40 8.21 2wbnA1 ASP 403 HA -0.27 0.06 0.44 -0.75 4.63 4.11 2wbnA1 ASP 403 HB2 -0.08 0.08 0.12 -0.04 2.71 2.79 2wbnA1 ASP 403 HB3 -0.25 -0.06 -0.05 -0.04 2.70 2.30 2wbnA1 ALA 404 H -0.12 0.43 -0.26 -0.55 8.40 7.90 2wbnA1 ALA 404 HA -0.25 -0.03 0.22 -0.75 4.34 3.52 2wbnA1 ALA 404 HB3 0.03 0.02 -0.09 -0.04 1.41 1.32 2wbnA1 THR 405 H 0.07 0.47 -0.38 -0.55 8.28 7.88 2wbnA1 THR 405 HA 0.14 0.00 0.45 -0.75 4.39 4.23 2wbnA1 THR 405 HB 0.17 0.11 0.09 -0.04 4.32 4.65 2wbnA1 THR 405 HG23 -0.49 -0.00 -0.18 -0.04 1.22 0.51 2wbnA1 ARG 406 H -0.09 0.62 -0.11 -0.55 8.46 8.32 2wbnA1 ARG 406 HA 0.01 0.08 0.37 -0.75 4.34 4.04 2wbnA1 ARG 406 HB2 -0.22 0.13 0.13 -0.04 1.90 1.89 2wbnA1 ARG 406 HB3 -0.02 -0.06 -0.18 -0.04 1.80 1.49 2wbnA1 ARG 406 HG2 0.04 0.07 -0.21 -0.04 1.67 1.54 2wbnA1 ARG 406 HG3 -0.01 0.05 -0.12 -0.04 1.67 1.55 2wbnA1 ARG 406 HD2 0.04 -0.02 -0.09 -0.04 3.22 3.10 2wbnA1 ARG 406 HD3 0.04 0.07 -0.06 -0.04 3.22 3.23 2wbnA1 TYR 407 H -0.39 0.45 -0.23 -0.55 8.29 7.58 2wbnA1 TYR 407 HA -0.04 -0.03 0.35 -0.75 4.56 4.09 2wbnA1 TYR 407 HB2 -0.03 0.13 0.10 -0.04 3.06 3.22 2wbnA1 TYR 407 HB3 -0.03 -0.08 -0.12 -0.04 2.98 2.71 2wbnA1 TYR 407 HD2 -0.02 -0.02 -0.08 -0.04 7.15 6.99 2wbnA1 TYR 407 HE2 0.00 -0.06 -0.06 -0.04 6.85 6.68 2wbnA1 ALA 408 H 0.03 0.42 -0.24 -0.55 8.40 8.06 2wbnA1 ALA 408 HA -0.09 0.13 0.20 -0.75 4.34 3.81 2wbnA1 ALA 408 HB3 -0.14 -0.02 -0.25 -0.04 1.41 0.96 2wbnA1 PHE 409 H 0.01 0.43 -0.42 -0.55 8.34 7.81 2wbnA1 PHE 409 HA -0.29 0.13 0.77 -0.75 4.62 4.47 2wbnA1 PHE 409 HB2 -0.31 0.11 -0.00 -0.04 3.15 2.90 2wbnA1 PHE 409 HB3 -0.81 -0.04 0.08 -0.04 3.06 2.25 2wbnA1 PHE 409 HD2 -0.47 0.12 -0.07 -0.04 7.28 6.81 2wbnA1 PHE 409 HE2 -0.91 -0.05 -0.14 -0.04 7.38 6.25 2wbnA1 PHE 409 HZ -0.15 -0.05 -0.23 -0.04 7.32 6.85 2wbnA1 GLU 410 H -0.09 0.50 -0.22 -0.55 8.60 8.23 2wbnA1 GLU 410 HA -0.19 0.06 0.30 -0.75 4.29 3.70 2wbnA1 GLU 410 HB2 -0.07 -0.11 0.08 -0.04 2.09 1.95 2wbnA1 GLU 410 HB3 -0.01 0.07 0.14 -0.04 1.99 2.15 2wbnA1 GLU 410 HG2 -0.04 0.34 0.15 -0.04 2.34 2.75 2wbnA1 GLU 410 HG3 -0.08 0.02 -0.09 -0.04 2.34 2.16 2wbnA1 ARG 411 H -0.15 0.15 -0.29 -0.55 8.46 7.63 2wbnA1 ARG 411 HA -0.11 0.09 0.48 -0.75 4.34 4.05 2wbnA1 ARG 411 HB2 -0.08 0.05 -0.05 -0.04 1.90 1.79 2wbnA1 ARG 411 HB3 -0.05 -0.01 0.11 -0.04 1.80 1.81 2wbnA1 ARG 411 HG2 -0.08 0.01 0.02 -0.04 1.67 1.58 2wbnA1 ARG 411 HG3 -0.05 0.02 0.01 -0.04 1.67 1.60 2wbnA1 ARG 411 HD2 -0.05 0.02 -0.00 -0.04 3.22 3.15 2wbnA1 ARG 411 HD3 -0.07 0.00 -0.14 -0.04 3.22 2.97 2wbnA1 ASP 412 H -0.29 0.45 -0.50 -0.55 8.40 7.51 2wbnA1 ASP 412 HA -0.03 0.17 0.64 -0.75 4.63 4.66 2wbnA1 ASP 412 HB2 -0.39 0.13 0.07 -0.04 2.71 2.48 2wbnA1 ASP 412 HB3 0.06 -0.02 0.05 -0.04 2.70 2.75 2wbnA1 LYS 414 HA 0.19 -0.04 0.05 -0.75 4.32 3.76 2wbnA1 LYS 414 HB2 0.04 0.03 -0.11 -0.04 1.87 1.79 2wbnA1 LYS 414 HB3 0.07 -0.02 -0.02 -0.04 1.79 1.77 2wbnA1 LYS 414 HG2 0.05 -0.03 0.00 -0.04 1.46 1.45 2wbnA1 LYS 414 HG3 -0.03 0.03 0.00 -0.04 1.46 1.42 2wbnA1 LYS 414 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 2wbnA1 LYS 414 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 2wbnA1 LYS 414 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 2wbnA1 LYS 414 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.89