============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 3 0.840 -24.403 19.021 13.198 -99.200 -91.000 TYR 12 0.840 -30.214 27.376 22.920 -99.200 -91.000 PHE 18 1.000 -22.189 22.945 16.874 -99.200 -91.000 PHE 29 1.000 -11.835 22.703 21.817 -99.200 -91.000 HIS 55 0.900 -13.727 32.127 0.497 -99.200 -91.000 PHE 59 1.000 -11.408 26.867 -2.660 -99.200 -91.000 HIS 73 0.900 -20.958 9.825 5.636 -99.200 -91.000 PHE 76 1.000 -15.200 20.223 3.896 -99.200 -91.000 PHE 78 1.000 -7.322 24.501 7.911 -99.200 -91.000 PHE 89 1.000 3.111 27.149 21.572 -99.200 -91.000 TYR 92 0.840 -4.219 30.424 20.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ca1B1 ARG 225 HA -0.01 -0.12 0.19 -0.75 4.34 3.66 2ca1B1 ARG 225 HB2 -0.03 -0.02 0.02 -0.04 1.90 1.83 2ca1B1 ARG 225 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.76 2ca1B1 ARG 225 HG2 -0.06 -0.01 -0.09 -0.04 1.67 1.47 2ca1B1 ARG 225 HG3 -0.04 0.09 -0.37 -0.04 1.67 1.31 2ca1B1 ARG 225 HD2 -0.02 -0.07 -0.07 -0.04 3.22 3.02 2ca1B1 ARG 225 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.09 2ca1B1 ARG 226 H 0.01 0.07 0.05 -0.55 8.46 8.03 2ca1B1 ARG 226 HA 0.05 0.03 0.43 -0.75 4.34 4.10 2ca1B1 ARG 226 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 2ca1B1 ARG 226 HB3 0.02 -0.01 0.06 -0.04 1.80 1.82 2ca1B1 ARG 226 HG2 0.06 -0.11 -0.08 -0.04 1.67 1.50 2ca1B1 ARG 226 HG3 0.06 0.01 0.08 -0.04 1.67 1.77 2ca1B1 ARG 226 HD2 0.03 0.02 0.01 -0.04 3.22 3.23 2ca1B1 ARG 226 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 2ca1B1 TYR 227 H 0.17 0.13 0.21 -0.55 8.29 8.25 2ca1B1 TYR 227 HA -0.03 0.16 0.38 -0.75 4.56 4.32 2ca1B1 TYR 227 HB2 -0.01 0.06 0.18 -0.04 3.06 3.25 2ca1B1 TYR 227 HB3 0.01 -0.08 0.18 -0.04 2.98 3.05 2ca1B1 TYR 227 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 2ca1B1 TYR 227 HE2 0.04 0.07 0.01 -0.04 6.85 6.93 2ca1B1 CYS 228 H 0.14 0.04 -0.12 -0.55 8.50 8.02 2ca1B1 CYS 228 HA -0.06 0.11 0.36 -0.75 4.58 4.23 2ca1B1 CYS 228 HB2 0.00 0.04 0.13 -0.04 2.97 3.10 2ca1B1 CYS 228 HB3 0.11 -0.03 0.10 -0.04 2.97 3.11 2ca1B1 LYS 229 H -0.04 0.47 -0.72 -0.55 8.42 7.57 2ca1B1 LYS 229 HA -0.05 0.22 1.00 -0.75 4.32 4.75 2ca1B1 LYS 229 HB2 -0.03 0.07 -0.01 -0.04 1.87 1.86 2ca1B1 LYS 229 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.76 2ca1B1 LYS 229 HG2 -0.01 -0.11 -0.24 -0.04 1.46 1.05 2ca1B1 LYS 229 HG3 -0.01 -0.06 -0.05 -0.04 1.46 1.30 2ca1B1 LYS 229 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 2ca1B1 LYS 229 HD3 -0.05 0.19 -0.16 -0.04 1.68 1.62 2ca1B1 LYS 229 HE2 -0.02 -0.03 -0.08 -0.04 2.99 2.82 2ca1B1 LYS 229 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.86 2ca1B1 ARG 230 H -0.14 0.41 -0.01 -0.55 8.46 8.18 2ca1B1 ARG 230 HA -0.12 -0.03 0.35 -0.75 4.34 3.79 2ca1B1 ARG 230 HB2 -0.45 0.04 0.04 -0.04 1.90 1.48 2ca1B1 ARG 230 HB3 -0.39 0.02 0.04 -0.04 1.80 1.42 2ca1B1 ARG 230 HG2 -0.17 -0.04 0.01 -0.04 1.67 1.43 2ca1B1 ARG 230 HG3 -0.18 0.03 0.06 -0.04 1.67 1.54 2ca1B1 ARG 230 HD2 -0.51 0.03 0.06 -0.04 3.22 2.76 2ca1B1 ARG 230 HD3 -0.35 0.00 0.05 -0.04 3.22 2.87 2ca1B1 THR 231 H -0.12 0.19 0.20 -0.55 8.28 8.00 2ca1B1 THR 231 HA 0.08 0.18 0.76 -0.75 4.39 4.65 2ca1B1 THR 231 HB -0.01 -0.02 -0.00 -0.04 4.32 4.25 2ca1B1 THR 231 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.06 2ca1B1 ILE 232 H 0.06 0.15 0.08 -0.55 8.25 7.99 2ca1B1 ILE 232 HA -0.06 0.23 0.82 -0.75 4.18 4.42 2ca1B1 ILE 232 HB 0.08 -0.07 0.14 -0.04 1.89 2.00 2ca1B1 ILE 232 HG12 0.27 0.07 -0.13 -0.04 1.49 1.66 2ca1B1 ILE 232 HG13 0.31 -0.03 -0.07 -0.04 1.21 1.38 2ca1B1 ILE 232 HG23 0.10 0.02 -0.09 -0.04 0.93 0.92 2ca1B1 ILE 232 HD13 0.19 -0.01 -0.04 -0.04 0.88 0.98 2ca1B1 PRO 233 HA 0.01 0.11 0.62 -0.51 4.44 4.67 2ca1B1 PRO 233 HB2 0.03 0.07 0.06 -0.04 2.28 2.40 2ca1B1 PRO 233 HB3 -0.08 -0.01 0.03 -0.04 2.02 1.92 2ca1B1 PRO 233 HG2 -0.30 0.05 -0.05 -0.04 2.03 1.68 2ca1B1 PRO 233 HG3 -0.53 0.03 0.03 -0.04 2.03 1.52 2ca1B1 PRO 233 HD2 -0.30 0.04 0.23 -0.04 3.68 3.61 2ca1B1 PRO 233 HD3 -0.24 0.33 0.10 -0.04 3.65 3.80 2ca1B1 PRO 234 HA 0.07 -0.03 0.44 -0.51 4.44 4.42 2ca1B1 PRO 234 HB2 0.06 0.03 0.04 -0.04 2.28 2.37 2ca1B1 PRO 234 HB3 0.04 0.01 0.09 -0.04 2.02 2.11 2ca1B1 PRO 234 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 2ca1B1 PRO 234 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2ca1B1 PRO 234 HD2 0.05 0.11 0.18 -0.04 3.68 3.98 2ca1B1 PRO 234 HD3 0.03 0.15 0.21 -0.04 3.65 4.00 2ca1B1 ASN 235 H 0.05 0.09 0.16 -0.55 8.53 8.28 2ca1B1 ASN 235 HA -0.00 0.01 0.31 -0.75 4.76 4.32 2ca1B1 ASN 235 HB2 -0.05 0.20 0.03 -0.04 2.88 3.02 2ca1B1 ASN 235 HB3 -0.08 -0.03 0.17 -0.04 2.79 2.81 2ca1B1 ASN 235 HD21 0.01 -0.03 -0.10 -0.04 7.03 6.87 2ca1B1 ASN 235 HD22 0.01 0.10 -0.19 -0.04 7.74 7.62 2ca1B1 TYR 236 H 0.18 0.21 -0.24 -0.55 8.29 7.89 2ca1B1 TYR 236 HA 0.00 0.15 0.96 -0.75 4.56 4.92 2ca1B1 TYR 236 HB2 0.00 0.19 -0.01 -0.04 3.06 3.21 2ca1B1 TYR 236 HB3 -0.00 0.00 -0.14 -0.04 2.98 2.80 2ca1B1 TYR 236 HD2 -0.01 0.10 -0.18 -0.04 7.15 7.02 2ca1B1 TYR 236 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 2ca1B1 ARG 237 H 0.07 0.12 0.13 -0.55 8.46 8.23 2ca1B1 ARG 237 HA 0.07 0.36 0.81 -0.75 4.34 4.83 2ca1B1 ARG 237 HB2 0.05 -0.06 0.11 -0.04 1.90 1.97 2ca1B1 ARG 237 HB3 0.05 -0.10 -0.03 -0.04 1.80 1.68 2ca1B1 ARG 237 HG2 0.03 0.12 0.14 -0.04 1.67 1.92 2ca1B1 ARG 237 HG3 0.00 0.01 0.01 -0.04 1.67 1.66 2ca1B1 ARG 237 HD2 0.02 -0.06 -0.08 -0.04 3.22 3.06 2ca1B1 ARG 237 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2ca1B1 VAL 238 H 0.10 0.52 0.35 -0.55 8.24 8.66 2ca1B1 VAL 238 HA 0.18 0.06 0.34 -0.75 4.13 3.96 2ca1B1 VAL 238 HB 0.11 -0.08 0.13 -0.04 2.12 2.23 2ca1B1 VAL 238 HG13 0.20 0.04 -0.15 -0.04 0.97 1.02 2ca1B1 VAL 238 HG23 0.11 0.03 0.04 -0.04 0.95 1.09 2ca1B1 ASP 239 H 0.09 0.08 -0.31 -0.55 8.40 7.71 2ca1B1 ASP 239 HA 0.13 0.36 0.20 -0.75 4.63 4.57 2ca1B1 ASP 239 HB2 0.07 -0.05 -0.47 -0.04 2.71 2.22 2ca1B1 ASP 239 HB3 0.07 -0.02 -0.06 -0.04 2.70 2.64 2ca1B1 GLN 240 H 0.10 0.83 -0.46 -0.55 8.47 8.39 2ca1B1 GLN 240 HA 0.07 0.11 0.66 -0.75 4.36 4.45 2ca1B1 GLN 240 HB2 0.21 0.11 0.09 -0.04 2.15 2.51 2ca1B1 GLN 240 HB3 0.17 0.01 0.15 -0.04 2.02 2.30 2ca1B1 GLN 240 HG2 0.05 0.03 -0.02 -0.04 2.40 2.42 2ca1B1 GLN 240 HG3 0.06 -0.10 -0.02 -0.04 2.39 2.30 2ca1B1 GLN 240 HE21 -0.06 0.03 0.04 -0.04 6.97 6.94 2ca1B1 GLN 240 HE22 0.00 -0.00 0.02 -0.04 7.69 7.66 2ca1B1 VAL 241 H 0.05 0.29 -0.18 -0.55 8.24 7.85 2ca1B1 VAL 241 HA -0.17 0.20 0.92 -0.75 4.13 4.33 2ca1B1 VAL 241 HB -0.26 0.02 0.05 -0.04 2.12 1.90 2ca1B1 VAL 241 HG13 -0.80 0.01 -0.14 -0.04 0.97 0.01 2ca1B1 VAL 241 HG23 -0.14 0.00 -0.13 -0.04 0.95 0.63 2ca1B1 PHE 242 H 0.14 0.67 0.27 -0.55 8.34 8.87 2ca1B1 PHE 242 HA 0.20 0.21 0.92 -0.75 4.62 5.20 2ca1B1 PHE 242 HB2 0.05 0.03 0.02 -0.04 3.15 3.21 2ca1B1 PHE 242 HB3 0.09 -0.05 0.14 -0.04 3.06 3.20 2ca1B1 PHE 242 HD2 -0.08 -0.01 -0.03 -0.04 7.28 7.12 2ca1B1 PHE 242 HE2 -0.26 -0.01 -0.15 -0.04 7.38 6.92 2ca1B1 PHE 242 HZ -0.16 0.22 -0.28 -0.04 7.32 7.05 2ca1B1 GLY 243 H 0.11 0.03 -0.32 -0.55 8.43 7.71 2ca1B1 GLY 243 HA2 0.08 0.12 0.35 -0.51 4.01 4.04 2ca1B1 GLY 243 HA3 0.10 0.10 0.41 -0.51 4.01 4.11 2ca1B1 PRO 244 HA 0.05 -0.10 0.43 -0.51 4.44 4.31 2ca1B1 PRO 244 HB2 0.03 0.07 -0.06 -0.04 2.28 2.27 2ca1B1 PRO 244 HB3 0.03 -0.03 0.09 -0.04 2.02 2.07 2ca1B1 PRO 244 HG2 0.04 0.05 0.06 -0.04 2.03 2.13 2ca1B1 PRO 244 HG3 0.03 0.00 0.06 -0.04 2.03 2.07 2ca1B1 PRO 244 HD2 0.05 0.10 0.20 -0.04 3.68 3.99 2ca1B1 PRO 244 HD3 0.04 0.11 0.18 -0.04 3.65 3.94 2ca1B1 ARG 245 H 0.04 -0.05 0.14 -0.55 8.46 8.04 2ca1B1 ARG 245 HA 0.05 0.42 0.53 -0.75 4.34 4.59 2ca1B1 ARG 245 HB2 0.01 -0.18 0.13 -0.04 1.90 1.82 2ca1B1 ARG 245 HB3 0.01 0.19 -0.05 -0.04 1.80 1.91 2ca1B1 ARG 245 HG2 0.04 -0.19 0.01 -0.04 1.67 1.50 2ca1B1 ARG 245 HG3 0.01 0.00 -0.14 -0.04 1.67 1.50 2ca1B1 ARG 245 HD2 0.05 -0.11 -0.12 -0.04 3.22 3.00 2ca1B1 ARG 245 HD3 0.04 0.08 -0.43 -0.04 3.22 2.86 2ca1B1 THR 246 H 0.04 0.60 0.22 -0.55 8.28 8.59 2ca1B1 THR 246 HA 0.02 0.11 0.72 -0.75 4.39 4.48 2ca1B1 THR 246 HB 0.02 -0.33 0.13 -0.04 4.32 4.09 2ca1B1 THR 246 HG23 0.03 0.07 -0.05 -0.04 1.22 1.23 2ca1B1 LYS 247 H 0.02 0.02 0.15 -0.55 8.42 8.05 2ca1B1 LYS 247 HA 0.01 0.24 0.88 -0.75 4.32 4.69 2ca1B1 LYS 247 HB2 0.01 -0.05 0.21 -0.04 1.87 2.01 2ca1B1 LYS 247 HB3 0.01 -0.08 0.06 -0.04 1.79 1.74 2ca1B1 LYS 247 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 2ca1B1 LYS 247 HG3 0.01 0.05 -0.01 -0.04 1.46 1.46 2ca1B1 LYS 247 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2ca1B1 LYS 247 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 2ca1B1 LYS 247 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 2ca1B1 LYS 247 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2ca1B1 GLY 248 H 0.02 0.04 0.14 -0.55 8.43 8.08 2ca1B1 GLY 248 HA2 0.02 0.30 0.92 -0.51 4.01 4.74 2ca1B1 GLY 248 HA3 0.02 -0.00 0.33 -0.51 4.01 3.85 2ca1B1 LYS 249 H 0.02 -0.04 -0.15 -0.55 8.42 7.70 2ca1B1 LYS 249 HA 0.03 0.21 0.78 -0.75 4.32 4.58 2ca1B1 GLU 250 H 0.03 0.08 0.10 -0.55 8.60 8.26 2ca1B1 GLU 250 HA 0.04 0.04 0.44 -0.75 4.29 4.06 2ca1B1 GLU 250 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 2ca1B1 GLU 250 HB3 0.07 0.07 0.01 -0.04 1.99 2.10 2ca1B1 GLU 250 HG2 0.04 0.02 0.06 -0.04 2.34 2.43 2ca1B1 GLU 250 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 2ca1B1 GLY 251 H 0.05 0.07 0.16 -0.55 8.43 8.17 2ca1B1 GLY 251 HA2 0.06 0.00 0.33 -0.51 4.01 3.90 2ca1B1 GLY 251 HA3 0.09 0.24 0.44 -0.51 4.01 4.26 2ca1B1 ASN 252 H 0.07 0.02 0.00 -0.55 8.53 8.08 2ca1B1 ASN 252 HA 0.04 0.22 0.84 -0.75 4.76 5.10 2ca1B1 ASN 252 HB2 0.03 0.12 -0.04 -0.04 2.88 2.96 2ca1B1 ASN 252 HB3 0.04 0.02 -0.41 -0.04 2.79 2.40 2ca1B1 ASN 252 HD21 0.06 -0.07 -0.09 -0.04 7.03 6.90 2ca1B1 ASN 252 HD22 0.04 0.16 -0.01 -0.04 7.74 7.89 2ca1B1 PHE 253 H 0.16 -0.06 -0.02 -0.55 8.34 7.86 2ca1B1 PHE 253 HA -0.01 0.34 0.78 -0.75 4.62 4.99 2ca1B1 PHE 253 HB2 -0.03 -0.03 0.05 -0.04 3.15 3.10 2ca1B1 PHE 253 HB3 -0.05 -0.04 0.08 -0.04 3.06 3.01 2ca1B1 PHE 253 HD2 -0.02 0.01 -0.19 -0.04 7.28 7.04 2ca1B1 PHE 253 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.19 2ca1B1 PHE 253 HZ -0.00 -0.06 -0.12 -0.04 7.32 7.10 2ca1B1 GLY 254 H -0.60 0.59 0.26 -0.55 8.43 8.13 2ca1B1 GLY 254 HA2 -0.31 -0.19 0.39 -0.51 4.01 3.40 2ca1B1 GLY 254 HA3 -0.06 0.19 0.87 -0.51 4.01 4.49 2ca1B1 ASP 255 H -0.15 -0.02 0.14 -0.55 8.40 7.82 2ca1B1 ASP 255 HA -0.07 0.32 0.69 -0.75 4.63 4.81 2ca1B1 ASP 255 HB2 -0.05 -0.03 0.13 -0.04 2.71 2.72 2ca1B1 ASP 255 HB3 -0.10 0.29 -0.09 -0.04 2.70 2.76 2ca1B1 ASP 256 H -0.03 0.24 0.14 -0.55 8.40 8.20 2ca1B1 ASP 256 HA -0.00 0.10 0.36 -0.75 4.63 4.33 2ca1B1 ASP 256 HB2 -0.01 -0.04 0.16 -0.04 2.71 2.78 2ca1B1 ASP 256 HB3 -0.00 0.04 0.02 -0.04 2.70 2.72 2ca1B1 LYS 257 H -0.02 0.14 -0.11 -0.55 8.42 7.88 2ca1B1 LYS 257 HA -0.00 0.08 0.35 -0.75 4.32 4.00 2ca1B1 LYS 257 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.83 2ca1B1 LYS 257 HB3 -0.00 0.03 -0.02 -0.04 1.79 1.76 2ca1B1 LYS 257 HG2 -0.00 0.03 0.05 -0.04 1.46 1.50 2ca1B1 LYS 257 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2ca1B1 LYS 257 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 2ca1B1 LYS 257 HD3 -0.01 0.04 0.01 -0.04 1.68 1.69 2ca1B1 LYS 257 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 2ca1B1 LYS 257 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 2ca1B1 MET 258 H -0.02 0.08 -0.32 -0.55 8.47 7.67 2ca1B1 MET 258 HA 0.02 0.03 0.41 -0.75 4.52 4.24 2ca1B1 MET 258 HB2 -0.03 -0.11 0.11 -0.04 2.15 2.07 2ca1B1 MET 258 HB3 -0.02 0.10 0.11 -0.04 2.03 2.17 2ca1B1 MET 258 HG2 0.08 0.09 -0.10 -0.04 2.63 2.66 2ca1B1 MET 258 HG3 0.06 -0.03 0.02 -0.04 2.56 2.57 2ca1B1 MET 258 HE3 0.11 -0.01 -0.18 -0.04 2.10 1.98 2ca1B1 ASN 259 H 0.01 0.61 -0.07 -0.55 8.53 8.54 2ca1B1 ASN 259 HA 0.06 -0.03 0.42 -0.75 4.76 4.46 2ca1B1 ASN 259 HB2 0.02 0.11 -0.03 -0.04 2.88 2.94 2ca1B1 ASN 259 HB3 0.02 0.06 0.12 -0.04 2.79 2.95 2ca1B1 ASN 259 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.94 2ca1B1 ASN 259 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 2ca1B1 GLU 260 H 0.02 0.65 -0.05 -0.55 8.60 8.68 2ca1B1 GLU 260 HA 0.02 0.03 0.53 -0.75 4.29 4.12 2ca1B1 GLU 260 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 2ca1B1 GLU 260 HB3 0.01 -0.01 0.02 -0.04 1.99 1.96 2ca1B1 GLU 260 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 2ca1B1 GLU 260 HG3 0.01 0.25 0.11 -0.04 2.34 2.67 2ca1B1 GLU 261 H 0.02 0.76 0.10 -0.55 8.60 8.94 2ca1B1 GLU 261 HA 0.02 0.03 0.41 -0.75 4.29 4.00 2ca1B1 GLU 261 HB2 0.02 0.11 0.14 -0.04 2.09 2.32 2ca1B1 GLU 261 HB3 0.02 -0.15 0.07 -0.04 1.99 1.90 2ca1B1 GLU 261 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2ca1B1 GLU 261 HG3 0.01 0.06 0.13 -0.04 2.34 2.50 2ca1B1 GLY 262 H 0.05 0.24 -0.57 -0.55 8.43 7.60 2ca1B1 GLY 262 HA2 0.08 0.04 0.36 -0.51 4.01 3.98 2ca1B1 GLY 262 HA3 0.07 0.15 0.41 -0.51 4.01 4.13 2ca1B1 ILE 263 H 0.07 0.24 0.13 -0.55 8.25 8.14 2ca1B1 ILE 263 HA 0.05 0.03 0.33 -0.75 4.18 3.84 2ca1B1 ILE 263 HB 0.05 0.08 0.09 -0.04 1.89 2.06 2ca1B1 ILE 263 HG12 0.03 -0.01 0.02 -0.04 1.49 1.48 2ca1B1 ILE 263 HG13 0.03 -0.03 0.08 -0.04 1.21 1.24 2ca1B1 ILE 263 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 2ca1B1 ILE 263 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 2ca1B1 LYS 264 H 0.04 0.26 -0.54 -0.55 8.42 7.63 2ca1B1 LYS 264 HA 0.02 0.04 0.44 -0.75 4.32 4.07 2ca1B1 LYS 264 HB2 0.03 -0.00 0.14 -0.04 1.87 1.99 2ca1B1 LYS 264 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 2ca1B1 LYS 264 HG2 0.02 -0.02 0.03 -0.04 1.46 1.44 2ca1B1 LYS 264 HG3 0.02 -0.05 0.03 -0.04 1.46 1.41 2ca1B1 LYS 264 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2ca1B1 LYS 264 HD3 0.02 0.04 0.04 -0.04 1.68 1.74 2ca1B1 LYS 264 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2ca1B1 LYS 264 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 2ca1B1 ASP 265 H 0.03 0.49 -0.26 -0.55 8.40 8.12 2ca1B1 ASP 265 HA 0.02 -0.03 0.40 -0.75 4.63 4.26 2ca1B1 ASP 265 HB2 0.03 0.11 0.04 -0.04 2.71 2.85 2ca1B1 ASP 265 HB3 0.04 0.04 0.08 -0.04 2.70 2.82 2ca1B1 GLY 266 H 0.02 0.14 0.22 -0.55 8.43 8.26 2ca1B1 GLY 266 HA2 0.02 0.18 0.41 -0.51 4.01 4.12 2ca1B1 GLY 266 HA3 0.02 0.06 0.35 -0.51 4.01 3.92 2ca1B1 ARG 267 H 0.03 0.07 -0.23 -0.55 8.46 7.78 2ca1B1 ARG 267 HA 0.06 0.09 0.40 -0.75 4.34 4.14 2ca1B1 ARG 267 HB2 0.05 -0.01 -0.00 -0.04 1.90 1.90 2ca1B1 ARG 267 HB3 0.08 0.04 0.01 -0.04 1.80 1.89 2ca1B1 ARG 267 HG2 0.02 0.05 0.02 -0.04 1.67 1.72 2ca1B1 ARG 267 HG3 0.02 -0.06 0.03 -0.04 1.67 1.62 2ca1B1 ARG 267 HD2 0.01 0.03 0.01 -0.04 3.22 3.24 2ca1B1 ARG 267 HD3 0.00 0.04 -0.00 -0.04 3.22 3.22 2ca1B1 VAL 268 H 0.06 0.23 -0.40 -0.55 8.24 7.58 2ca1B1 VAL 268 HA 0.10 0.02 0.31 -0.75 4.13 3.81 2ca1B1 VAL 268 HB 0.05 0.32 0.05 -0.04 2.12 2.50 2ca1B1 VAL 268 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 2ca1B1 VAL 268 HG23 0.08 -0.02 -0.05 -0.04 0.95 0.93 2ca1B1 THR 269 H 0.04 0.26 -0.25 -0.55 8.28 7.78 2ca1B1 THR 269 HA 0.02 0.05 0.31 -0.75 4.39 4.02 2ca1B1 THR 269 HB 0.03 0.10 0.05 -0.04 4.32 4.46 2ca1B1 THR 269 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.16 2ca1B1 ALA 270 H 0.06 0.25 -0.47 -0.55 8.40 7.70 2ca1B1 ALA 270 HA 0.12 0.04 0.44 -0.75 4.34 4.18 2ca1B1 ALA 270 HB3 0.12 0.02 0.08 -0.04 1.41 1.59 2ca1B1 MET 271 H 0.10 0.62 0.04 -0.55 8.47 8.68 2ca1B1 MET 271 HA -0.02 -0.01 0.34 -0.75 4.52 4.07 2ca1B1 MET 271 HB2 0.00 0.10 0.13 -0.04 2.15 2.34 2ca1B1 MET 271 HB3 -0.22 -0.02 -0.04 -0.04 2.03 1.72 2ca1B1 MET 271 HG2 0.21 0.07 0.01 -0.04 2.63 2.88 2ca1B1 MET 271 HG3 0.41 -0.03 -0.06 -0.04 2.56 2.84 2ca1B1 MET 271 HE3 0.01 0.01 -0.05 -0.04 2.10 2.03 2ca1B1 LEU 272 H -0.02 0.61 -0.25 -0.55 8.37 8.15 2ca1B1 LEU 272 HA -0.12 -0.03 0.30 -0.75 4.35 3.76 2ca1B1 LEU 272 HB2 -0.02 0.15 0.03 -0.04 1.64 1.76 2ca1B1 LEU 272 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.54 2ca1B1 LEU 272 HG -0.04 0.16 -0.04 -0.04 1.64 1.69 2ca1B1 LEU 272 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2ca1B1 LEU 272 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.71 2ca1B1 ASN 273 H -0.02 0.52 -0.66 -0.55 8.53 7.83 2ca1B1 ASN 273 HA -0.03 0.01 0.44 -0.75 4.76 4.43 2ca1B1 ASN 273 HB2 0.05 0.16 0.11 -0.04 2.88 3.16 2ca1B1 ASN 273 HB3 0.05 -0.12 0.04 -0.04 2.79 2.72 2ca1B1 ASN 273 HD21 0.08 -0.11 0.06 -0.04 7.03 7.03 2ca1B1 ASN 273 HD22 0.17 0.41 0.33 -0.04 7.74 8.61 2ca1B1 LEU 274 H -0.17 0.80 -0.11 -0.55 8.37 8.34 2ca1B1 LEU 274 HA -0.13 0.11 0.68 -0.75 4.35 4.26 2ca1B1 LEU 274 HB2 -0.23 0.08 0.04 -0.04 1.64 1.49 2ca1B1 LEU 274 HB3 -0.17 -0.08 0.04 -0.04 1.64 1.39 2ca1B1 LEU 274 HG -0.61 0.05 -0.06 -0.04 1.64 0.97 2ca1B1 LEU 274 HD13 -0.77 -0.03 -0.06 -0.04 0.93 0.03 2ca1B1 LEU 274 HD23 -0.40 0.01 -0.25 -0.04 0.89 0.21 2ca1B1 VAL 275 H -0.15 0.20 -0.25 -0.55 8.24 7.49 2ca1B1 VAL 275 HA -0.18 0.05 0.50 -0.75 4.13 3.74 2ca1B1 VAL 275 HB -0.15 0.09 0.12 -0.04 2.12 2.13 2ca1B1 VAL 275 HG13 -0.19 0.01 -0.16 -0.04 0.97 0.59 2ca1B1 VAL 275 HG23 -0.21 -0.02 -0.06 -0.04 0.95 0.62 2ca1B1 PRO 276 HA -0.32 0.04 0.43 -0.51 4.44 4.08 2ca1B1 PRO 276 HB2 -0.76 -0.04 -0.15 -0.04 2.28 1.29 2ca1B1 PRO 276 HB3 -1.83 0.03 -0.05 -0.04 2.02 0.13 2ca1B1 PRO 276 HG2 -0.44 0.03 -0.01 -0.04 2.03 1.57 2ca1B1 PRO 276 HG3 -0.82 0.01 -0.04 -0.04 2.03 1.14 2ca1B1 PRO 276 HD2 -0.27 0.05 0.18 -0.04 3.68 3.61 2ca1B1 PRO 276 HD3 -0.35 0.20 0.16 -0.04 3.65 3.61 2ca1B1 SER 277 H -0.18 0.03 0.14 -0.55 8.46 7.91 2ca1B1 SER 277 HA -0.14 0.23 0.49 -0.75 4.49 4.32 2ca1B1 SER 277 HB2 -0.13 -0.04 0.17 -0.04 3.95 3.92 2ca1B1 SER 277 HB3 -0.10 0.16 0.14 -0.04 3.93 4.10 2ca1B1 SER 278 H -0.12 0.19 0.15 -0.55 8.46 8.14 2ca1B1 SER 278 HA -0.11 0.18 0.35 -0.75 4.49 4.15 2ca1B1 SER 278 HB2 -0.06 -0.07 0.14 -0.04 3.95 3.91 2ca1B1 SER 278 HB3 0.05 0.04 -0.01 -0.04 3.93 3.97 2ca1B1 HIS 279 H 0.04 0.07 -0.14 -0.55 8.41 7.83 2ca1B1 HIS 279 HA 0.22 0.13 0.46 -0.75 4.63 4.68 2ca1B1 HIS 279 HB2 0.05 -0.04 0.05 -0.04 3.26 3.29 2ca1B1 HIS 279 HB3 0.15 0.06 -0.03 -0.04 3.20 3.34 2ca1B1 HIS 279 HD2 0.08 -0.04 -0.15 -0.04 6.97 6.81 2ca1B1 HIS 279 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 2ca1B1 ALA 280 H 0.07 0.04 -0.22 -0.55 8.40 7.74 2ca1B1 ALA 280 HA 0.20 0.09 0.38 -0.75 4.34 4.25 2ca1B1 ALA 280 HB3 -0.05 0.03 0.06 -0.04 1.41 1.42 2ca1B1 CYS 281 H -0.11 0.54 -0.43 -0.55 8.50 7.95 2ca1B1 CYS 281 HA -0.07 0.03 0.29 -0.75 4.58 4.08 2ca1B1 CYS 281 HB2 -0.30 0.09 -0.08 -0.04 2.97 2.64 2ca1B1 CYS 281 HB3 -0.27 0.12 -0.00 -0.04 2.97 2.78 2ca1B1 LEU 282 H -0.01 0.23 -0.30 -0.55 8.37 7.74 2ca1B1 LEU 282 HA 0.12 0.11 0.57 -0.75 4.35 4.39 2ca1B1 LEU 282 HB2 -0.15 0.11 0.14 -0.04 1.64 1.70 2ca1B1 LEU 282 HB3 -0.99 -0.00 0.03 -0.04 1.64 0.64 2ca1B1 LEU 282 HG -0.07 -0.01 -0.01 -0.04 1.64 1.50 2ca1B1 LEU 282 HD13 -0.50 -0.02 -0.04 -0.04 0.93 0.33 2ca1B1 LEU 282 HD23 -0.10 0.00 0.00 -0.04 0.89 0.76 2ca1B1 PHE 283 H 0.15 0.54 0.06 -0.55 8.34 8.53 2ca1B1 PHE 283 HA 0.08 0.20 0.81 -0.75 4.62 4.95 2ca1B1 PHE 283 HB2 0.06 0.02 0.04 -0.04 3.15 3.22 2ca1B1 PHE 283 HB3 0.04 -0.02 0.10 -0.04 3.06 3.14 2ca1B1 PHE 283 HD2 0.01 0.12 0.06 -0.04 7.28 7.43 2ca1B1 PHE 283 HE2 -0.11 -0.03 -0.01 -0.04 7.38 7.19 2ca1B1 PHE 283 HZ -0.07 -0.02 -0.03 -0.04 7.32 7.17 2ca1B1 GLY 284 H 0.26 0.46 -0.05 -0.55 8.43 8.56 2ca1B1 GLY 284 HA2 0.16 0.12 0.87 -0.51 4.01 4.65 2ca1B1 GLY 284 HA3 0.35 -0.06 0.36 -0.51 4.01 4.15 2ca1B1 SER 285 H 0.24 0.06 -0.32 -0.55 8.46 7.89 2ca1B1 SER 285 HA 0.13 0.13 0.60 -0.75 4.49 4.60 2ca1B1 SER 285 HB2 0.30 0.14 -0.11 -0.04 3.95 4.25 2ca1B1 SER 285 HB3 0.24 -0.23 -0.10 -0.04 3.93 3.81 2ca1B1 ARG 286 H 0.08 0.40 0.21 -0.55 8.46 8.59 2ca1B1 ARG 286 HA 0.01 0.11 0.68 -0.75 4.34 4.39 2ca1B1 ARG 286 HB2 -0.00 0.05 0.12 -0.04 1.90 2.02 2ca1B1 ARG 286 HB3 0.01 -0.09 0.25 -0.04 1.80 1.93 2ca1B1 ARG 286 HG2 -0.01 0.02 0.05 -0.04 1.67 1.69 2ca1B1 ARG 286 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.59 2ca1B1 ARG 286 HD2 -0.02 -0.06 -0.22 -0.04 3.22 2.89 2ca1B1 ARG 286 HD3 -0.02 0.10 -0.16 -0.04 3.22 3.10 2ca1B1 VAL 287 H -0.03 0.21 0.02 -0.55 8.24 7.89 2ca1B1 VAL 287 HA -0.21 0.39 1.01 -0.75 4.13 4.57 2ca1B1 VAL 287 HB -0.11 -0.04 0.10 -0.04 2.12 2.02 2ca1B1 VAL 287 HG13 -0.46 -0.02 -0.15 -0.04 0.97 0.31 2ca1B1 VAL 287 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.83 2ca1B1 THR 288 H -0.20 0.60 0.27 -0.55 8.28 8.39 2ca1B1 THR 288 HA -0.08 0.25 1.06 -0.75 4.39 4.87 2ca1B1 THR 288 HB -0.05 -0.08 0.13 -0.04 4.32 4.28 2ca1B1 THR 288 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.06 2ca1B1 PRO 289 HA -0.06 0.20 0.75 -0.51 4.44 4.83 2ca1B1 PRO 289 HB2 -0.03 -0.03 -0.01 -0.04 2.28 2.16 2ca1B1 PRO 289 HB3 -0.07 0.00 0.04 -0.04 2.02 1.96 2ca1B1 PRO 289 HG2 -0.04 0.01 0.08 -0.04 2.03 2.05 2ca1B1 PRO 289 HG3 -0.05 0.03 0.04 -0.04 2.03 2.01 2ca1B1 PRO 289 HD2 -0.06 0.15 0.24 -0.04 3.68 3.97 2ca1B1 PRO 289 HD3 -0.10 0.13 -0.07 -0.04 3.65 3.57 2ca1B1 LYS 290 H 0.00 0.18 0.14 -0.55 8.42 8.19 2ca1B1 LYS 290 HA -0.03 0.04 0.56 -0.75 4.32 4.13 2ca1B1 LYS 290 HB2 0.01 0.04 -0.03 -0.04 1.87 1.85 2ca1B1 LYS 290 HB3 -0.04 0.02 -0.08 -0.04 1.79 1.64 2ca1B1 LYS 290 HG2 -0.02 -0.00 0.18 -0.04 1.46 1.57 2ca1B1 LYS 290 HG3 -0.02 0.09 -0.29 -0.04 1.46 1.19 2ca1B1 LYS 290 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 2ca1B1 LYS 290 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.58 2ca1B1 LYS 290 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 2ca1B1 LYS 290 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 2ca1B1 LEU 291 H -0.03 0.14 0.12 -0.55 8.37 8.05 2ca1B1 LEU 291 HA -0.05 0.03 0.48 -0.75 4.35 4.06 2ca1B1 LEU 291 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 2ca1B1 LEU 291 HB3 -0.04 0.00 0.11 -0.04 1.64 1.68 2ca1B1 LEU 291 HG -0.04 0.08 -0.19 -0.04 1.64 1.45 2ca1B1 LEU 291 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2ca1B1 LEU 291 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 2ca1B1 GLN 292 H -0.13 0.49 0.30 -0.55 8.47 8.58 2ca1B1 GLN 292 HA -0.14 0.19 0.80 -0.75 4.36 4.46 2ca1B1 GLN 292 HB2 -0.72 0.08 0.04 -0.04 2.15 1.51 2ca1B1 GLN 292 HB3 -0.32 -0.17 0.17 -0.04 2.02 1.66 2ca1B1 GLN 292 HG2 -0.33 0.15 -0.51 -0.04 2.40 1.66 2ca1B1 GLN 292 HG3 -0.73 -0.01 -0.05 -0.04 2.39 1.55 2ca1B1 GLN 292 HE21 -0.07 -0.08 0.03 -0.04 6.97 6.81 2ca1B1 GLN 292 HE22 -0.10 0.47 -0.14 -0.04 7.69 7.87 2ca1B1 LEU 293 H -0.11 0.18 0.14 -0.55 8.37 8.04 2ca1B1 LEU 293 HA -0.04 0.07 0.38 -0.75 4.35 4.00 2ca1B1 LEU 293 HB2 -0.04 0.01 0.16 -0.04 1.64 1.73 2ca1B1 LEU 293 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.66 2ca1B1 LEU 293 HG -0.01 0.00 0.02 -0.04 1.64 1.61 2ca1B1 LEU 293 HD13 -0.00 0.01 -0.21 -0.04 0.93 0.69 2ca1B1 LEU 293 HD23 -0.01 0.00 0.08 -0.04 0.89 0.91 2ca1B1 ASP 294 H -0.07 0.02 -0.48 -0.55 8.40 7.33 2ca1B1 ASP 294 HA 0.01 0.24 0.95 -0.75 4.63 5.07 2ca1B1 ASP 294 HB2 0.05 0.02 0.17 -0.04 2.71 2.90 2ca1B1 ASP 294 HB3 0.03 0.01 -0.09 -0.04 2.70 2.61 2ca1B1 GLY 295 H -0.03 0.46 -0.03 -0.55 8.43 8.28 2ca1B1 GLY 295 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2ca1B1 GLY 295 HA3 0.05 0.26 0.96 -0.51 4.01 4.77 2ca1B1 LEU 296 H 0.05 0.14 0.15 -0.55 8.37 8.16 2ca1B1 LEU 296 HA 0.02 0.08 0.52 -0.75 4.35 4.22 2ca1B1 LEU 296 HB2 0.02 -0.01 0.06 -0.04 1.64 1.66 2ca1B1 LEU 296 HB3 0.04 0.01 0.13 -0.04 1.64 1.79 2ca1B1 LEU 296 HG 0.03 0.01 -0.52 -0.04 1.64 1.12 2ca1B1 LEU 296 HD13 -0.00 0.00 -0.17 -0.04 0.93 0.72 2ca1B1 LEU 296 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 2ca1B1 HIS 297 H 0.09 0.69 0.28 -0.55 8.41 8.93 2ca1B1 HIS 297 HA 0.00 0.12 0.81 -0.75 4.63 4.81 2ca1B1 HIS 297 HB2 -0.02 0.13 0.22 -0.04 3.26 3.56 2ca1B1 HIS 297 HB3 -0.01 0.00 -0.02 -0.04 3.20 3.12 2ca1B1 HIS 297 HD2 -0.00 0.02 -0.67 -0.04 6.97 6.28 2ca1B1 HIS 297 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.63 2ca1B1 LEU 298 H 0.02 0.24 0.07 -0.55 8.37 8.15 2ca1B1 LEU 298 HA -0.11 0.12 0.77 -0.75 4.35 4.37 2ca1B1 LEU 298 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 2ca1B1 LEU 298 HB3 -0.08 0.02 0.05 -0.04 1.64 1.59 2ca1B1 LEU 298 HG -0.06 -0.05 -0.08 -0.04 1.64 1.41 2ca1B1 LEU 298 HD13 -0.08 0.01 -0.08 -0.04 0.93 0.73 2ca1B1 LEU 298 HD23 -0.28 0.02 -0.16 -0.04 0.89 0.43 2ca1B1 ARG 299 H -0.16 0.66 0.13 -0.55 8.46 8.53 2ca1B1 ARG 299 HA -0.03 0.17 0.99 -0.75 4.34 4.71 2ca1B1 ARG 299 HB2 -0.01 -0.01 -0.02 -0.04 1.90 1.82 2ca1B1 ARG 299 HB3 -0.06 0.01 0.14 -0.04 1.80 1.85 2ca1B1 ARG 299 HG2 0.01 0.02 -0.36 -0.04 1.67 1.29 2ca1B1 ARG 299 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 2ca1B1 ARG 299 HD2 0.03 -0.00 -0.06 -0.04 3.22 3.14 2ca1B1 ARG 299 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.13 2ca1B1 PHE 300 H 0.19 0.22 0.19 -0.55 8.34 8.38 2ca1B1 PHE 300 HA 0.02 0.23 0.93 -0.75 4.62 5.04 2ca1B1 PHE 300 HB2 0.01 -0.04 0.12 -0.04 3.15 3.21 2ca1B1 PHE 300 HB3 0.04 0.04 -0.04 -0.04 3.06 3.06 2ca1B1 PHE 300 HD2 -0.00 0.11 -0.02 -0.04 7.28 7.33 2ca1B1 PHE 300 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 2ca1B1 PHE 300 HZ -0.04 -0.05 -0.10 -0.04 7.32 7.09 2ca1B1 GLU 301 H 0.12 0.45 0.15 -0.55 8.60 8.77 2ca1B1 GLU 301 HA 0.10 0.16 0.89 -0.75 4.29 4.69 2ca1B1 GLU 301 HB2 0.03 -0.01 0.27 -0.04 2.09 2.34 2ca1B1 GLU 301 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 2ca1B1 GLU 301 HG2 0.04 0.02 -0.03 -0.04 2.34 2.32 2ca1B1 GLU 301 HG3 0.02 0.02 -0.16 -0.04 2.34 2.18 2ca1B1 PHE 302 H 0.20 0.26 0.04 -0.55 8.34 8.28 2ca1B1 PHE 302 HA 0.03 0.22 0.95 -0.75 4.62 5.07 2ca1B1 PHE 302 HB2 0.03 -0.00 -0.13 -0.04 3.15 3.00 2ca1B1 PHE 302 HB3 -0.01 0.01 0.02 -0.04 3.06 3.03 2ca1B1 PHE 302 HD2 0.00 -0.01 -0.39 -0.04 7.28 6.84 2ca1B1 PHE 302 HE2 0.00 0.00 -0.18 -0.04 7.38 7.17 2ca1B1 PHE 302 HZ 0.00 -0.04 -0.09 -0.04 7.32 7.15 2ca1B1 THR 303 H -0.69 0.26 0.04 -0.55 8.28 7.34 2ca1B1 THR 303 HA -0.01 0.21 1.08 -0.75 4.39 4.91 2ca1B1 THR 303 HB -0.17 -0.01 0.08 -0.04 4.32 4.18 2ca1B1 THR 303 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.96 2ca1B1 THR 304 H 0.10 0.21 0.06 -0.55 8.28 8.10 2ca1B1 THR 304 HA 0.10 0.08 0.62 -0.75 4.39 4.43 2ca1B1 THR 304 HB 0.05 -0.05 0.11 -0.04 4.32 4.39 2ca1B1 THR 304 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.01 2ca1B1 VAL 305 H 0.01 0.21 0.15 -0.55 8.24 8.05 2ca1B1 VAL 305 HA 0.02 0.17 0.89 -0.75 4.13 4.47 2ca1B1 VAL 305 HB -0.00 -0.02 0.10 -0.04 2.12 2.15 2ca1B1 VAL 305 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2ca1B1 VAL 305 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.78 2ca1B1 VAL 306 H 0.09 0.21 0.05 -0.55 8.24 8.04 2ca1B1 VAL 306 HA 0.09 0.23 0.94 -0.75 4.13 4.63 2ca1B1 VAL 306 HB 0.28 -0.02 0.06 -0.04 2.12 2.40 2ca1B1 VAL 306 HG13 0.37 0.02 -0.08 -0.04 0.97 1.24 2ca1B1 VAL 306 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 2ca1B1 PRO 307 HA -0.07 0.07 0.49 -0.51 4.44 4.42 2ca1B1 PRO 307 HB2 -0.06 -0.08 0.01 -0.04 2.28 2.11 2ca1B1 PRO 307 HB3 -0.02 0.10 0.07 -0.04 2.02 2.13 2ca1B1 PRO 307 HG2 0.02 -0.10 0.07 -0.04 2.03 1.98 2ca1B1 PRO 307 HG3 0.02 0.10 0.06 -0.04 2.03 2.16 2ca1B1 PRO 307 HD2 0.08 0.08 0.26 -0.04 3.68 4.07 2ca1B1 PRO 307 HD3 0.04 0.29 0.14 -0.04 3.65 4.08 2ca1B1 CYS 308 H -0.28 0.17 0.17 -0.55 8.50 8.00 2ca1B1 CYS 308 HA -1.97 0.09 0.35 -0.75 4.58 2.30 2ca1B1 CYS 308 HB2 -0.34 0.02 0.16 -0.04 2.97 2.77 2ca1B1 CYS 308 HB3 -0.26 -0.02 0.07 -0.04 2.97 2.72 2ca1B1 ASP 309 H -0.17 0.02 -0.31 -0.55 8.40 7.39 2ca1B1 ASP 309 HA -0.08 0.13 0.40 -0.75 4.63 4.33 2ca1B1 ASP 309 HB2 -0.03 0.03 0.10 -0.04 2.71 2.76 2ca1B1 ASP 309 HB3 -0.06 -0.02 0.04 -0.04 2.70 2.61 2ca1B1 ASP 310 H -0.04 0.58 -0.48 -0.55 8.40 7.91 2ca1B1 ASP 310 HA 0.07 0.09 0.45 -0.75 4.63 4.49 2ca1B1 ASP 310 HB2 0.14 0.11 0.13 -0.04 2.71 3.04 2ca1B1 ASP 310 HB3 0.31 -0.08 0.12 -0.04 2.70 3.01 2ca1B1 PRO 311 HA 0.02 0.10 0.39 -0.51 4.44 4.45 2ca1B1 PRO 311 HB2 0.01 -0.02 0.08 -0.04 2.28 2.30 2ca1B1 PRO 311 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 2ca1B1 PRO 311 HG2 0.03 0.03 0.11 -0.04 2.03 2.16 2ca1B1 PRO 311 HG3 0.02 0.08 0.15 -0.04 2.03 2.24 2ca1B1 PRO 311 HD2 0.07 0.05 0.22 -0.04 3.68 3.98 2ca1B1 PRO 311 HD3 0.04 0.22 0.30 -0.04 3.65 4.17 2ca1B1 GLN 312 H 0.00 0.08 -0.30 -0.55 8.47 7.70 2ca1B1 GLN 312 HA -0.19 0.17 0.74 -0.75 4.36 4.33 2ca1B1 GLN 312 HB2 -0.67 0.05 -0.05 -0.04 2.15 1.44 2ca1B1 GLN 312 HB3 -0.95 -0.05 0.03 -0.04 2.02 1.00 2ca1B1 GLN 312 HG2 -0.07 -0.04 -0.07 -0.04 2.40 2.18 2ca1B1 GLN 312 HG3 -0.12 0.07 -0.02 -0.04 2.39 2.28 2ca1B1 GLN 312 HE21 -0.05 0.02 -0.07 -0.04 6.97 6.82 2ca1B1 GLN 312 HE22 -0.04 -0.03 -0.17 -0.04 7.69 7.40 2ca1B1 PHE 313 H 0.17 0.22 -0.32 -0.55 8.34 7.86 2ca1B1 PHE 313 HA 0.21 -0.01 0.27 -0.75 4.62 4.34 2ca1B1 PHE 313 HB2 0.06 0.01 0.10 -0.04 3.15 3.28 2ca1B1 PHE 313 HB3 0.01 0.08 0.10 -0.04 3.06 3.21 2ca1B1 PHE 313 HD2 0.06 -0.02 -0.10 -0.04 7.28 7.18 2ca1B1 PHE 313 HE2 0.04 0.02 -0.06 -0.04 7.38 7.34 2ca1B1 PHE 313 HZ 0.03 -0.00 -0.04 -0.04 7.32 7.27 2ca1B1 ASP 314 H 0.11 0.23 -0.17 -0.55 8.40 8.03 2ca1B1 ASP 314 HA -0.37 0.02 0.38 -0.75 4.63 3.90 2ca1B1 ASP 314 HB2 -0.04 -0.01 0.02 -0.04 2.71 2.63 2ca1B1 ASP 314 HB3 0.06 0.04 0.09 -0.04 2.70 2.85 2ca1B1 ASN 315 H -0.17 0.32 -0.12 -0.55 8.53 8.02 2ca1B1 ASN 315 HA -0.09 -0.03 0.42 -0.75 4.76 4.30 2ca1B1 ASN 315 HB2 -0.17 -0.02 0.17 -0.04 2.88 2.82 2ca1B1 ASN 315 HB3 -0.43 0.07 0.15 -0.04 2.79 2.55 2ca1B1 ASN 315 HD21 -0.06 -0.03 -0.03 -0.04 7.03 6.87 2ca1B1 ASN 315 HD22 -0.18 0.02 -0.00 -0.04 7.74 7.54 2ca1B1 TYR 316 H -0.32 0.45 -0.21 -0.55 8.29 7.66 2ca1B1 TYR 316 HA -0.01 -0.04 0.32 -0.75 4.56 4.07 2ca1B1 TYR 316 HB2 -0.10 0.23 0.07 -0.04 3.06 3.22 2ca1B1 TYR 316 HB3 -0.03 -0.01 -0.06 -0.04 2.98 2.84 2ca1B1 TYR 316 HD2 0.04 -0.03 -0.16 -0.04 7.15 6.96 2ca1B1 TYR 316 HE2 0.03 0.03 -0.14 -0.04 6.85 6.73 2ca1B1 VAL 317 H -0.20 0.54 -0.15 -0.55 8.24 7.88 2ca1B1 VAL 317 HA -0.06 0.02 0.40 -0.75 4.13 3.74 2ca1B1 VAL 317 HB -0.31 0.10 0.15 -0.04 2.12 2.02 2ca1B1 VAL 317 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.70 2ca1B1 VAL 317 HG23 -0.52 0.01 -0.03 -0.04 0.95 0.37 2ca1B1 LYS 318 H -0.08 0.64 -0.03 -0.55 8.42 8.39 2ca1B1 LYS 318 HA -0.03 0.02 0.41 -0.75 4.32 3.96 2ca1B1 LYS 318 HB2 -0.03 0.11 0.23 -0.04 1.87 2.14 2ca1B1 LYS 318 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.68 2ca1B1 LYS 318 HG2 -0.04 -0.04 0.05 -0.04 1.46 1.38 2ca1B1 LYS 318 HG3 -0.06 0.26 0.06 -0.04 1.46 1.68 2ca1B1 LYS 318 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.59 2ca1B1 LYS 318 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.59 2ca1B1 LYS 318 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2ca1B1 LYS 318 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.91 2ca1B1 ILE 319 H 0.02 0.60 -0.01 -0.55 8.25 8.31 2ca1B1 ILE 319 HA 0.01 -0.06 0.40 -0.75 4.18 3.77 2ca1B1 ILE 319 HB 0.15 0.15 0.11 -0.04 1.89 2.25 2ca1B1 ILE 319 HG12 0.04 -0.12 0.05 -0.04 1.49 1.43 2ca1B1 ILE 319 HG13 0.04 0.28 0.12 -0.04 1.21 1.61 2ca1B1 ILE 319 HG23 0.16 -0.02 -0.09 -0.04 0.93 0.93 2ca1B1 ILE 319 HD13 0.12 -0.01 -0.03 -0.04 0.88 0.92 2ca1B1 CYS 320 H 0.07 0.62 -0.16 -0.55 8.50 8.48 2ca1B1 CYS 320 HA 0.15 -0.05 0.37 -0.75 4.58 4.30 2ca1B1 CYS 320 HB2 0.04 0.12 0.19 -0.04 2.97 3.28 2ca1B1 CYS 320 HB3 0.06 -0.01 -0.06 -0.04 2.97 2.92 2ca1B1 ASP 321 H -0.00 0.57 -0.15 -0.55 8.40 8.27 2ca1B1 ASP 321 HA -0.01 0.07 0.49 -0.75 4.63 4.43 2ca1B1 ASP 321 HB2 -0.01 -0.03 0.12 -0.04 2.71 2.75 2ca1B1 ASP 321 HB3 -0.02 0.07 0.15 -0.04 2.70 2.86 2ca1B1 GLN 322 H -0.04 0.33 -0.29 -0.55 8.47 7.93 2ca1B1 GLN 322 HA -0.05 0.05 0.56 -0.75 4.36 4.16 2ca1B1 GLN 322 HB2 -0.07 0.11 0.29 -0.04 2.15 2.45 2ca1B1 GLN 322 HB3 -0.07 -0.17 0.04 -0.04 2.02 1.78 2ca1B1 GLN 322 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.30 2ca1B1 GLN 322 HG3 -0.03 0.26 0.04 -0.04 2.39 2.62 2ca1B1 GLN 322 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.84 2ca1B1 GLN 322 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.63 2ca1B1 CYS 323 H -0.19 0.72 0.15 -0.55 8.50 8.63 2ca1B1 CYS 323 HA -0.26 0.00 0.35 -0.75 4.58 3.92 2ca1B1 CYS 323 HB2 -1.06 0.16 0.06 -0.04 2.97 2.10 2ca1B1 CYS 323 HB3 -1.20 -0.26 0.23 -0.04 2.97 1.69 2ca1B1 VAL 324 H -0.11 0.37 -0.58 -0.55 8.24 7.37 2ca1B1 VAL 324 HA -0.07 0.23 0.92 -0.75 4.13 4.45 2ca1B1 VAL 324 HB 0.00 0.12 0.02 -0.04 2.12 2.22 2ca1B1 VAL 324 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 2ca1B1 VAL 324 HG23 0.05 -0.03 -0.22 -0.04 0.95 0.71 2ca1B1 ASP 325 H -0.02 0.16 0.09 -0.55 8.40 8.09 2ca1B1 ASP 325 HA -0.02 0.24 0.92 -0.75 4.63 5.02 2ca1B1 ASP 325 HB2 -0.02 0.06 -0.01 -0.04 2.71 2.70 2ca1B1 ASP 325 HB3 -0.01 -0.13 0.23 -0.04 2.70 2.75 2ca1B1 GLY 326 H 0.00 0.08 0.08 -0.55 8.43 8.05 2ca1B1 GLY 326 HA2 0.01 0.02 0.04 -0.51 4.01 3.56 2ca1B1 GLY 326 HA3 0.01 0.21 0.41 -0.51 4.01 4.13