============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 4 1.040 13.552 3.687 3.296 -99.200 -91.000 TRP6 4 1.020 11.441 2.714 3.036 -99.200 -91.000 TYR 14 0.840 9.783 -15.017 5.687 -99.200 -91.000 TYR 17 0.840 0.542 -12.280 10.318 -99.200 -91.000 HIS 18 0.900 5.851 -11.017 17.397 -99.200 -91.000 HIS 23 0.900 4.009 -11.089 8.333 -99.200 -91.000 TYR 24 0.840 3.076 -16.837 3.041 -99.200 -91.000 TYR 28 0.840 10.970 -3.343 9.120 -99.200 -91.000 TYR 37 0.840 12.414 7.394 0.383 -99.200 -91.000 TRP 49 1.040 -7.966 -2.234 -4.256 -99.200 -91.000 TRP6 49 1.020 -7.806 -1.447 -2.032 -99.200 -91.000 TYR 52 0.840 -5.739 -11.279 -5.320 -99.200 -91.000 TYR 68 0.840 9.283 -10.900 -10.131 -99.200 -91.000 TRP 70 1.040 3.605 -8.280 -4.081 -99.200 -91.000 TRP6 70 1.020 2.529 -10.215 -3.293 -99.200 -91.000 TYR 71 0.840 8.828 -1.798 -1.737 -99.200 -91.000 HIS 73 0.900 -0.966 -3.398 4.249 -99.200 -91.000 TYR 93 0.840 4.014 11.179 -0.474 -99.200 -91.000 HIS 104 0.900 1.152 -2.874 8.505 -99.200 -91.000 HIS 106 0.900 3.490 -8.059 4.019 -99.200 -91.000 PHE 107 1.000 11.104 -5.711 1.190 -99.200 -91.000 TYR 118 0.840 6.457 -18.445 -7.222 -99.200 -91.000 TYR 125 0.840 17.027 -7.033 -0.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0pA1 ASP 188 HA -0.02 0.25 0.16 -0.75 4.63 4.26 2b0pA1 ASP 188 HB2 -0.03 0.05 0.13 -0.04 2.71 2.81 2b0pA1 ASP 188 HB3 -0.02 0.03 0.07 -0.04 2.70 2.73 2b0pA1 ALA 189 H 0.14 0.28 0.09 -0.55 8.40 8.36 2b0pA1 ALA 189 HA 0.02 -0.01 0.33 -0.75 4.34 3.93 2b0pA1 ALA 189 HB3 -0.20 0.08 0.10 -0.04 1.41 1.34 2b0pA1 SER 190 H -0.02 0.21 -0.46 -0.55 8.46 7.65 2b0pA1 SER 190 HA -0.20 0.02 0.29 -0.75 4.49 3.86 2b0pA1 SER 190 HB2 -0.04 0.02 0.03 -0.04 3.95 3.92 2b0pA1 SER 190 HB3 -0.05 0.12 -0.01 -0.04 3.93 3.95 2b0pA1 TRP 191 H 0.27 0.08 -0.24 -0.55 7.97 7.54 2b0pA1 TRP 191 HA 0.02 0.09 0.41 -0.75 4.62 4.38 2b0pA1 TRP 191 HB2 0.16 0.11 0.01 -0.04 3.23 3.47 2b0pA1 TRP 191 HB3 0.06 -0.01 0.04 -0.04 3.23 3.28 2b0pA1 TRP 191 HD1 -0.08 -0.05 -0.07 -0.04 7.22 6.98 2b0pA1 TRP 191 HE1 0.03 0.03 -0.06 -0.04 10.20 10.15 2b0pA1 TRP 191 HE3 0.08 0.11 -0.22 -0.04 7.59 7.52 2b0pA1 TRP 191 HZ2 0.15 0.12 -0.02 -0.04 7.44 7.65 2b0pA1 TRP 191 HZ3 0.08 0.03 -0.03 -0.04 7.13 7.17 2b0pA1 TRP 191 HH2 0.22 0.00 0.00 -0.04 7.19 7.38 2b0pA1 LEU 192 H -1.20 0.30 -0.39 -0.55 8.37 6.53 2b0pA1 LEU 192 HA -0.61 0.20 0.86 -0.75 4.35 4.03 2b0pA1 LEU 192 HB2 -2.78 -0.05 -0.01 -0.04 1.64 -1.25 2b0pA1 LEU 192 HB3 -1.48 0.10 0.14 -0.04 1.64 0.37 2b0pA1 LEU 192 HG -1.23 0.04 -0.20 -0.04 1.64 0.20 2b0pA1 LEU 192 HD13 -0.25 0.00 0.02 -0.04 0.93 0.66 2b0pA1 LEU 192 HD23 -0.54 -0.02 -0.03 -0.04 0.89 0.27 2b0pA1 THR 193 H -0.57 0.45 0.19 -0.55 8.28 7.80 2b0pA1 THR 193 HA -0.58 0.08 0.23 -0.75 4.39 3.37 2b0pA1 THR 193 HB -0.14 -0.00 0.09 -0.04 4.32 4.22 2b0pA1 THR 193 HG23 -0.28 0.02 -0.02 -0.04 1.22 0.90 2b0pA1 SER 194 H -0.20 0.38 -0.25 -0.55 8.46 7.85 2b0pA1 SER 194 HA -0.04 0.09 0.68 -0.75 4.49 4.46 2b0pA1 SER 194 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.90 2b0pA1 SER 194 HB3 -0.04 -0.08 0.06 -0.04 3.93 3.83 2b0pA1 ARG 195 H -0.16 0.36 -0.41 -0.55 8.46 7.70 2b0pA1 ARG 195 HA 0.06 0.03 0.61 -0.75 4.34 4.28 2b0pA1 ARG 195 HB2 0.08 0.04 0.08 -0.04 1.90 2.05 2b0pA1 ARG 195 HB3 0.15 0.01 0.15 -0.04 1.80 2.07 2b0pA1 ARG 195 HG2 -0.11 -0.04 -0.04 -0.04 1.67 1.44 2b0pA1 ARG 195 HG3 0.02 0.02 0.13 -0.04 1.67 1.81 2b0pA1 ARG 195 HD2 0.09 0.00 0.04 -0.04 3.22 3.31 2b0pA1 ARG 195 HD3 0.05 -0.08 -0.11 -0.04 3.22 3.04 2b0pA1 LYS 196 H 0.11 0.09 0.16 -0.55 8.42 8.23 2b0pA1 LYS 196 HA 0.09 0.07 0.54 -0.75 4.32 4.26 2b0pA1 LYS 196 HB2 0.07 0.03 0.13 -0.04 1.87 2.05 2b0pA1 LYS 196 HB3 0.09 -0.09 0.12 -0.04 1.79 1.87 2b0pA1 LYS 196 HG2 0.05 0.09 -0.40 -0.04 1.46 1.16 2b0pA1 LYS 196 HG3 0.05 0.01 -0.00 -0.04 1.46 1.48 2b0pA1 LYS 196 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 2b0pA1 LYS 196 HD3 0.05 -0.05 -0.06 -0.04 1.68 1.58 2b0pA1 LYS 196 HE2 0.03 0.02 -0.08 -0.04 2.99 2.92 2b0pA1 LYS 196 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 2b0pA1 GLN 197 H 0.06 0.15 0.17 -0.55 8.47 8.31 2b0pA1 GLN 197 HA -0.21 0.21 0.83 -0.75 4.36 4.44 2b0pA1 GLN 197 HB2 -0.03 0.03 0.16 -0.04 2.15 2.28 2b0pA1 GLN 197 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.98 2b0pA1 GLN 197 HG2 -0.29 0.03 -0.10 -0.04 2.40 2.00 2b0pA1 GLN 197 HG3 -0.78 0.04 -0.05 -0.04 2.39 1.56 2b0pA1 GLN 197 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 2b0pA1 GLN 197 HE22 -0.08 -0.02 -0.12 -0.04 7.69 7.43 2b0pA1 LEU 198 H -0.02 0.51 0.29 -0.55 8.37 8.60 2b0pA1 LEU 198 HA 0.05 0.07 0.53 -0.75 4.35 4.24 2b0pA1 LEU 198 HB2 -0.05 -0.00 -0.04 -0.04 1.64 1.50 2b0pA1 LEU 198 HB3 -0.04 -0.04 -0.02 -0.04 1.64 1.50 2b0pA1 LEU 198 HG 0.05 0.02 -0.06 -0.04 1.64 1.61 2b0pA1 LEU 198 HD13 -0.03 -0.00 -0.16 -0.04 0.93 0.70 2b0pA1 LEU 198 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2b0pA1 GLN 199 H -0.03 0.33 0.11 -0.55 8.47 8.33 2b0pA1 GLN 199 HA -0.22 0.16 0.64 -0.75 4.36 4.19 2b0pA1 GLN 199 HB2 0.03 -0.13 0.05 -0.04 2.15 2.07 2b0pA1 GLN 199 HB3 -0.09 0.10 -0.02 -0.04 2.02 1.97 2b0pA1 GLN 199 HG2 -0.04 -0.02 -0.51 -0.04 2.40 1.79 2b0pA1 GLN 199 HG3 -0.02 -0.03 -0.07 -0.04 2.39 2.22 2b0pA1 GLN 199 HE21 0.02 -0.11 0.09 -0.04 6.97 6.93 2b0pA1 GLN 199 HE22 -0.08 0.00 -0.00 -0.04 7.69 7.57 2b0pA1 PRO 200 HA -0.06 0.01 0.57 -0.51 4.44 4.46 2b0pA1 PRO 200 HB2 -0.04 0.12 0.08 -0.04 2.28 2.40 2b0pA1 PRO 200 HB3 -0.06 -0.02 0.08 -0.04 2.02 1.99 2b0pA1 PRO 200 HG2 -0.17 0.25 -0.01 -0.04 2.03 2.06 2b0pA1 PRO 200 HG3 -0.20 0.01 0.04 -0.04 2.03 1.83 2b0pA1 PRO 200 HD2 -0.42 0.05 0.21 -0.04 3.68 3.47 2b0pA1 PRO 200 HD3 -0.85 0.13 0.12 -0.04 3.65 3.01 2b0pA1 TYR 201 H 0.05 -0.01 0.17 -0.55 8.29 7.94 2b0pA1 TYR 201 HA -0.30 0.31 0.54 -0.75 4.56 4.35 2b0pA1 TYR 201 HB2 -0.14 -0.04 0.01 -0.04 3.06 2.85 2b0pA1 TYR 201 HB3 -0.09 -0.09 0.11 -0.04 2.98 2.87 2b0pA1 TYR 201 HD2 -0.14 -0.03 -0.25 -0.04 7.15 6.68 2b0pA1 TYR 201 HE2 -0.05 0.05 -0.11 -0.04 6.85 6.70 2b0pA1 GLY 202 H -0.87 0.72 0.22 -0.55 8.43 7.95 2b0pA1 GLY 202 HA2 -0.80 -0.03 0.36 -0.51 4.01 3.03 2b0pA1 GLY 202 HA3 -0.36 0.11 0.55 -0.51 4.01 3.80 2b0pA1 GLN 203 H -0.22 0.44 -0.05 -0.55 8.47 8.10 2b0pA1 GLN 203 HA -0.24 0.23 0.80 -0.75 4.36 4.40 2b0pA1 GLN 203 HB2 -0.09 -0.01 0.01 -0.04 2.15 2.03 2b0pA1 GLN 203 HB3 -0.07 0.05 -0.01 -0.04 2.02 1.96 2b0pA1 GLN 203 HG2 -0.16 0.03 -0.44 -0.04 2.40 1.79 2b0pA1 GLN 203 HG3 -0.08 -0.01 -0.11 -0.04 2.39 2.15 2b0pA1 GLN 203 HE21 -0.06 -0.07 -0.04 -0.04 6.97 6.76 2b0pA1 GLN 203 HE22 -0.09 0.03 -0.07 -0.04 7.69 7.52 2b0pA1 TYR 204 H -0.24 0.45 -0.05 -0.55 8.29 7.90 2b0pA1 TYR 204 HA -0.22 0.08 0.54 -0.75 4.56 4.21 2b0pA1 TYR 204 HB2 -0.09 0.23 -0.07 -0.04 3.06 3.10 2b0pA1 TYR 204 HB3 -0.11 -0.11 0.08 -0.04 2.98 2.79 2b0pA1 TYR 204 HD2 -0.25 -0.00 -0.07 -0.04 7.15 6.78 2b0pA1 TYR 204 HE2 -0.39 -0.00 -0.07 -0.04 6.85 6.34 2b0pA1 HIS 205 H 0.05 0.14 0.17 -0.55 8.41 8.22 2b0pA1 HIS 205 HA 0.01 0.12 0.22 -0.75 4.63 4.23 2b0pA1 HIS 205 HB2 0.00 -0.04 0.20 -0.04 3.26 3.38 2b0pA1 HIS 205 HB3 0.00 0.02 0.00 -0.04 3.20 3.18 2b0pA1 HIS 205 HD2 -0.01 0.14 0.14 -0.04 6.97 7.21 2b0pA1 HIS 205 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 2b0pA1 GLY 206 H 0.10 0.05 -0.06 -0.55 8.43 7.97 2b0pA1 GLY 206 HA2 0.04 0.12 0.66 -0.51 4.01 4.32 2b0pA1 GLY 206 HA3 0.03 -0.02 0.29 -0.51 4.01 3.80 2b0pA1 GLY 207 H 0.08 0.07 -0.61 -0.55 8.43 7.43 2b0pA1 GLY 207 HA2 0.02 0.09 0.20 -0.51 4.01 3.81 2b0pA1 GLY 207 HA3 0.02 0.13 0.74 -0.51 4.01 4.39 2b0pA1 GLY 208 H 0.01 0.09 0.06 -0.55 8.43 8.05 2b0pA1 GLY 208 HA2 0.04 -0.03 0.43 -0.51 4.01 3.94 2b0pA1 GLY 208 HA3 0.16 0.19 0.72 -0.51 4.01 4.57 2b0pA1 ALA 209 H -0.02 0.08 0.15 -0.55 8.40 8.06 2b0pA1 ALA 209 HA -0.30 0.27 0.54 -0.75 4.34 4.10 2b0pA1 ALA 209 HB3 -0.25 -0.00 0.10 -0.04 1.41 1.22 2b0pA1 HIS 210 H -0.57 0.66 0.06 -0.55 8.41 8.01 2b0pA1 HIS 210 HA -0.51 0.06 0.68 -0.75 4.63 4.10 2b0pA1 HIS 210 HB2 -1.54 -0.00 -0.29 -0.04 3.26 1.39 2b0pA1 HIS 210 HB3 -0.65 0.05 -0.25 -0.04 3.20 2.31 2b0pA1 HIS 210 HD2 0.04 -0.05 -0.02 -0.04 6.97 6.89 2b0pA1 HIS 210 HE1 -0.02 -0.09 -0.28 -0.04 7.75 7.32 2b0pA1 TYR 211 H 0.04 0.15 0.05 -0.55 8.29 7.99 2b0pA1 TYR 211 HA -0.18 0.18 0.56 -0.75 4.56 4.36 2b0pA1 TYR 211 HB2 0.13 -0.03 0.03 -0.04 3.06 3.14 2b0pA1 TYR 211 HB3 0.05 0.02 0.17 -0.04 2.98 3.18 2b0pA1 TYR 211 HD2 0.03 0.05 -0.01 -0.04 7.15 7.18 2b0pA1 TYR 211 HE2 -0.02 0.04 -0.06 -0.04 6.85 6.77 2b0pA1 GLY 212 H -0.73 0.12 -0.24 -0.55 8.43 7.03 2b0pA1 GLY 212 HA2 -0.13 0.14 0.80 -0.51 4.01 4.30 2b0pA1 GLY 212 HA3 -0.67 0.02 0.25 -0.51 4.01 3.10 2b0pA1 VAL 213 H -0.20 0.66 0.35 -0.55 8.24 8.50 2b0pA1 VAL 213 HA -0.08 0.25 0.73 -0.75 4.13 4.28 2b0pA1 VAL 213 HB -0.03 -0.10 0.04 -0.04 2.12 1.99 2b0pA1 VAL 213 HG13 0.18 0.01 0.06 -0.04 0.97 1.18 2b0pA1 VAL 213 HG23 -0.38 0.03 -0.09 -0.04 0.95 0.47 2b0pA1 ASP 214 H 0.08 0.64 0.24 -0.55 8.40 8.80 2b0pA1 ASP 214 HA 0.33 0.33 1.02 -0.75 4.63 5.55 2b0pA1 ASP 214 HB2 0.06 -0.14 0.20 -0.04 2.71 2.79 2b0pA1 ASP 214 HB3 0.03 0.05 -0.08 -0.04 2.70 2.66 2b0pA1 TYR 215 H 0.35 0.67 0.34 -0.55 8.29 9.10 2b0pA1 TYR 215 HA 0.09 0.21 0.99 -0.75 4.56 5.10 2b0pA1 TYR 215 HB2 0.08 -0.07 0.16 -0.04 3.06 3.19 2b0pA1 TYR 215 HB3 0.04 0.15 0.01 -0.04 2.98 3.14 2b0pA1 TYR 215 HD2 0.01 0.02 -0.24 -0.04 7.15 6.91 2b0pA1 TYR 215 HE2 -0.04 0.02 -0.08 -0.04 6.85 6.70 2b0pA1 ALA 216 H 0.19 0.59 0.26 -0.55 8.40 8.88 2b0pA1 ALA 216 HA 0.18 0.12 0.54 -0.75 4.34 4.42 2b0pA1 ALA 216 HB3 0.11 -0.04 0.12 -0.04 1.41 1.56 2b0pA1 MET 217 H 0.17 0.50 0.07 -0.55 8.47 8.66 2b0pA1 MET 217 HA 0.15 0.15 0.68 -0.75 4.52 4.75 2b0pA1 MET 217 HB2 0.22 0.03 -0.33 -0.04 2.15 2.03 2b0pA1 MET 217 HB3 0.19 -0.09 -0.20 -0.04 2.03 1.89 2b0pA1 MET 217 HG2 0.23 -0.11 -0.15 -0.04 2.63 2.56 2b0pA1 MET 217 HG3 0.17 0.11 -0.21 -0.04 2.56 2.58 2b0pA1 MET 217 HE3 0.27 0.03 0.01 -0.04 2.10 2.37 2b0pA1 PRO 218 HA 0.08 0.00 0.42 -0.51 4.44 4.44 2b0pA1 PRO 218 HB2 0.08 0.08 -0.00 -0.04 2.28 2.40 2b0pA1 PRO 218 HB3 0.07 0.00 0.10 -0.04 2.02 2.15 2b0pA1 PRO 218 HG2 0.08 0.05 0.05 -0.04 2.03 2.17 2b0pA1 PRO 218 HG3 0.08 0.02 0.04 -0.04 2.03 2.13 2b0pA1 PRO 218 HD2 0.12 0.12 0.13 -0.04 3.68 4.01 2b0pA1 PRO 218 HD3 0.11 0.15 0.08 -0.04 3.65 3.95 2b0pA1 GLU 219 H 0.07 0.05 0.15 -0.55 8.60 8.33 2b0pA1 GLU 219 HA 0.09 0.05 0.35 -0.75 4.29 4.03 2b0pA1 GLU 219 HB2 0.05 -0.02 0.10 -0.04 2.09 2.17 2b0pA1 GLU 219 HB3 0.05 0.02 -0.01 -0.04 1.99 2.01 2b0pA1 GLU 219 HG2 0.07 0.04 0.06 -0.04 2.34 2.47 2b0pA1 GLU 219 HG3 0.05 0.00 0.06 -0.04 2.34 2.41 2b0pA1 ASN 220 H 0.09 0.58 0.16 -0.55 8.53 8.82 2b0pA1 ASN 220 HA 0.16 -0.00 0.26 -0.75 4.76 4.43 2b0pA1 ASN 220 HB2 0.03 0.13 -0.12 -0.04 2.88 2.88 2b0pA1 ASN 220 HB3 0.00 -0.03 0.20 -0.04 2.79 2.92 2b0pA1 ASN 220 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 2b0pA1 ASN 220 HD22 -0.01 0.04 -0.07 -0.04 7.74 7.65 2b0pA1 SER 221 H 0.11 0.31 -0.32 -0.55 8.46 8.02 2b0pA1 SER 221 HA 0.10 0.11 0.58 -0.75 4.49 4.52 2b0pA1 SER 221 HB2 0.13 -0.10 -0.07 -0.04 3.95 3.87 2b0pA1 SER 221 HB3 0.13 0.09 -0.02 -0.04 3.93 4.08 2b0pA1 PRO 222 HA -0.56 0.16 0.65 -0.51 4.44 4.17 2b0pA1 PRO 222 HB2 -1.16 -0.01 -0.06 -0.04 2.28 1.01 2b0pA1 PRO 222 HB3 -0.42 0.02 0.10 -0.04 2.02 1.68 2b0pA1 PRO 222 HG2 -0.04 0.01 0.11 -0.04 2.03 2.06 2b0pA1 PRO 222 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 2b0pA1 PRO 222 HD2 0.05 0.08 0.23 -0.04 3.68 4.00 2b0pA1 PRO 222 HD3 0.03 0.17 0.20 -0.04 3.65 4.01 2b0pA1 VAL 223 H -0.63 0.60 0.29 -0.55 8.24 7.95 2b0pA1 VAL 223 HA -0.82 0.13 0.65 -0.75 4.13 3.33 2b0pA1 VAL 223 HB -0.23 -0.10 -0.03 -0.04 2.12 1.71 2b0pA1 VAL 223 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.84 2b0pA1 VAL 223 HG23 0.08 0.05 -0.28 -0.04 0.95 0.76 2b0pA1 TYR 224 H -1.79 0.21 0.03 -0.55 8.29 6.19 2b0pA1 TYR 224 HA -0.43 0.13 1.03 -0.75 4.56 4.54 2b0pA1 TYR 224 HB2 -0.79 -0.06 -0.14 -0.04 3.06 2.03 2b0pA1 TYR 224 HB3 -0.34 0.08 -0.31 -0.04 2.98 2.36 2b0pA1 TYR 224 HD2 -1.52 -0.00 -0.30 -0.04 7.15 5.28 2b0pA1 TYR 224 HE2 -0.31 0.01 -0.07 -0.04 6.85 6.44 2b0pA1 SER 225 H -0.08 0.62 0.13 -0.55 8.46 8.59 2b0pA1 SER 225 HA -0.12 0.03 0.44 -0.75 4.49 4.08 2b0pA1 SER 225 HB2 -0.05 0.01 -0.02 -0.04 3.95 3.84 2b0pA1 SER 225 HB3 0.02 0.08 0.03 -0.04 3.93 4.03 2b0pA1 LEU 226 H 0.51 0.14 0.11 -0.55 8.37 8.58 2b0pA1 LEU 226 HA 0.26 0.14 0.65 -0.75 4.35 4.64 2b0pA1 LEU 226 HB2 0.40 -0.03 -0.03 -0.04 1.64 1.94 2b0pA1 LEU 226 HB3 0.16 0.05 0.07 -0.04 1.64 1.89 2b0pA1 LEU 226 HG 0.43 0.01 0.03 -0.04 1.64 2.07 2b0pA1 LEU 226 HD13 -0.52 0.00 -0.03 -0.04 0.93 0.34 2b0pA1 LEU 226 HD23 0.13 0.02 -0.00 -0.04 0.89 0.99 2b0pA1 THR 227 H 0.20 0.08 -0.36 -0.55 8.28 7.66 2b0pA1 THR 227 HA 0.14 0.19 0.84 -0.75 4.39 4.81 2b0pA1 THR 227 HB 0.30 0.01 -0.29 -0.04 4.32 4.30 2b0pA1 THR 227 HG23 0.17 -0.03 -0.32 -0.04 1.22 1.00 2b0pA1 ASP 228 H 0.07 0.15 0.14 -0.55 8.40 8.22 2b0pA1 ASP 228 HA 0.04 0.18 0.69 -0.75 4.63 4.78 2b0pA1 ASP 228 HB2 0.03 -0.01 0.20 -0.04 2.71 2.89 2b0pA1 ASP 228 HB3 0.02 0.06 0.12 -0.04 2.70 2.87 2b0pA1 GLY 229 H 0.03 0.66 0.34 -0.55 8.43 8.92 2b0pA1 GLY 229 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 2b0pA1 GLY 229 HA3 0.04 0.24 0.56 -0.51 4.01 4.33 2b0pA1 THR 230 H 0.04 0.55 0.28 -0.55 8.28 8.60 2b0pA1 THR 230 HA 0.03 0.24 1.04 -0.75 4.39 4.95 2b0pA1 THR 230 HB 0.05 -0.08 0.09 -0.04 4.32 4.34 2b0pA1 THR 230 HG23 0.04 0.04 -0.20 -0.04 1.22 1.06 2b0pA1 VAL 231 H 0.04 0.79 0.26 -0.55 8.24 8.78 2b0pA1 VAL 231 HA 0.09 0.15 0.90 -0.75 4.13 4.51 2b0pA1 VAL 231 HB 0.04 0.04 0.22 -0.04 2.12 2.38 2b0pA1 VAL 231 HG13 0.05 -0.04 -0.34 -0.04 0.97 0.61 2b0pA1 VAL 231 HG23 0.02 0.00 -0.10 -0.04 0.95 0.84 2b0pA1 VAL 232 H 0.12 0.52 0.37 -0.55 8.24 8.70 2b0pA1 VAL 232 HA 0.06 0.14 0.89 -0.75 4.13 4.47 2b0pA1 VAL 232 HB 0.07 -0.00 0.09 -0.04 2.12 2.23 2b0pA1 VAL 232 HG13 0.13 0.03 -0.09 -0.04 0.97 1.00 2b0pA1 VAL 232 HG23 0.13 0.01 -0.13 -0.04 0.95 0.91 2b0pA1 GLN 233 H 0.10 0.39 0.20 -0.55 8.47 8.61 2b0pA1 GLN 233 HA 0.06 0.12 0.70 -0.75 4.36 4.48 2b0pA1 GLN 233 HB2 0.08 0.09 -0.24 -0.04 2.15 2.05 2b0pA1 GLN 233 HB3 0.13 -0.10 -0.00 -0.04 2.02 2.00 2b0pA1 GLN 233 HG2 0.04 0.02 -0.05 -0.04 2.40 2.36 2b0pA1 GLN 233 HG3 0.05 -0.02 -0.11 -0.04 2.39 2.27 2b0pA1 GLN 233 HE21 -0.07 0.18 -0.14 -0.04 6.97 6.90 2b0pA1 GLN 233 HE22 -0.01 -0.02 -0.29 -0.04 7.69 7.33 2b0pA1 ALA 234 H 0.05 0.24 0.05 -0.55 8.40 8.18 2b0pA1 ALA 234 HA 0.04 0.32 0.74 -0.75 4.34 4.69 2b0pA1 ALA 234 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.35 2b0pA1 GLY 235 H 0.02 0.61 0.29 -0.55 8.43 8.81 2b0pA1 GLY 235 HA2 0.09 0.03 0.39 -0.51 4.01 4.01 2b0pA1 GLY 235 HA3 0.08 0.12 0.61 -0.51 4.01 4.30 2b0pA1 TRP 236 H 0.26 0.13 0.16 -0.55 7.97 7.97 2b0pA1 TRP 236 HA -0.03 0.13 0.43 -0.75 4.62 4.40 2b0pA1 TRP 236 HB2 -0.02 0.01 0.07 -0.04 3.23 3.25 2b0pA1 TRP 236 HB3 -0.03 -0.01 0.08 -0.04 3.23 3.24 2b0pA1 TRP 236 HD1 -0.06 -0.04 -0.32 -0.04 7.22 6.75 2b0pA1 TRP 236 HE1 -0.08 -0.04 -0.19 -0.04 10.20 9.85 2b0pA1 TRP 236 HE3 -0.01 0.02 -0.16 -0.04 7.59 7.40 2b0pA1 TRP 236 HZ2 -0.04 0.01 -0.00 -0.04 7.44 7.37 2b0pA1 TRP 236 HZ3 0.00 -0.02 -0.00 -0.04 7.13 7.07 2b0pA1 TRP 236 HH2 -0.00 -0.03 0.05 -0.04 7.19 7.17 2b0pA1 SER 237 H -1.03 0.62 0.27 -0.55 8.46 7.77 2b0pA1 SER 237 HA -0.27 0.18 0.85 -0.75 4.49 4.49 2b0pA1 SER 237 HB2 -0.34 0.13 -0.03 -0.04 3.95 3.67 2b0pA1 SER 237 HB3 -0.55 -0.03 0.04 -0.04 3.93 3.35 2b0pA1 ASN 238 H -0.32 0.23 0.09 -0.55 8.53 7.98 2b0pA1 ASN 238 HA -0.05 0.16 0.55 -0.75 4.76 4.66 2b0pA1 ASN 238 HB2 -0.45 0.01 0.08 -0.04 2.88 2.47 2b0pA1 ASN 238 HB3 -0.24 0.05 0.10 -0.04 2.79 2.66 2b0pA1 ASN 238 HD21 0.11 0.04 -0.03 -0.04 7.03 7.10 2b0pA1 ASN 238 HD22 -0.05 0.01 -0.00 -0.04 7.74 7.66 2b0pA1 TYR 239 H -0.25 0.03 -0.34 -0.55 8.29 7.18 2b0pA1 TYR 239 HA -0.08 0.26 0.55 -0.75 4.56 4.53 2b0pA1 TYR 239 HB2 -0.27 -0.05 -0.01 -0.04 3.06 2.69 2b0pA1 TYR 239 HB3 -0.12 0.07 0.14 -0.04 2.98 3.02 2b0pA1 TYR 239 HD2 -0.11 0.01 -0.01 -0.04 7.15 7.00 2b0pA1 TYR 239 HE2 -0.02 0.04 -0.02 -0.04 6.85 6.81 2b0pA1 GLY 240 H -0.23 0.13 -0.34 -0.55 8.43 7.44 2b0pA1 GLY 240 HA2 -0.06 0.01 0.27 -0.51 4.01 3.72 2b0pA1 GLY 240 HA3 -0.04 0.28 0.61 -0.51 4.01 4.36 2b0pA1 GLY 241 H -0.37 0.01 -0.21 -0.55 8.43 7.32 2b0pA1 GLY 241 HA2 -0.53 0.16 0.26 -0.51 4.01 3.39 2b0pA1 GLY 241 HA3 -0.52 0.01 0.20 -0.51 4.01 3.19 2b0pA1 GLY 242 H -0.66 -0.03 -0.34 -0.55 8.43 6.85 2b0pA1 GLY 242 HA2 -1.23 -0.01 0.19 -0.51 4.01 2.45 2b0pA1 GLY 242 HA3 -0.22 0.14 0.02 -0.51 4.01 3.44 2b0pA1 ASN 243 H 0.06 0.20 0.08 -0.55 8.53 8.33 2b0pA1 ASN 243 HA 0.02 0.07 0.61 -0.75 4.76 4.70 2b0pA1 ASN 243 HB2 0.10 0.29 0.12 -0.04 2.88 3.36 2b0pA1 ASN 243 HB3 0.10 0.00 -0.03 -0.04 2.79 2.82 2b0pA1 ASN 243 HD21 0.22 -0.09 0.01 -0.04 7.03 7.13 2b0pA1 ASN 243 HD22 0.17 0.35 0.12 -0.04 7.74 8.34 2b0pA1 GLN 244 H -0.09 0.63 0.27 -0.55 8.47 8.73 2b0pA1 GLN 244 HA -0.05 0.37 0.94 -0.75 4.36 4.87 2b0pA1 GLN 244 HB2 -0.34 -0.01 -0.25 -0.04 2.15 1.51 2b0pA1 GLN 244 HB3 -0.25 -0.01 -0.04 -0.04 2.02 1.68 2b0pA1 GLN 244 HG2 -0.16 -0.01 -0.43 -0.04 2.40 1.76 2b0pA1 GLN 244 HG3 -0.22 0.06 -0.17 -0.04 2.39 2.02 2b0pA1 GLN 244 HE21 -0.96 -0.06 -0.14 -0.04 6.97 5.77 2b0pA1 GLN 244 HE22 -0.40 0.01 -0.23 -0.04 7.69 7.03 2b0pA1 VAL 245 H 0.13 0.55 0.32 -0.55 8.24 8.69 2b0pA1 VAL 245 HA 0.08 0.27 1.03 -0.75 4.13 4.76 2b0pA1 VAL 245 HB 0.11 -0.05 0.09 -0.04 2.12 2.24 2b0pA1 VAL 245 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.88 2b0pA1 VAL 245 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 2b0pA1 THR 246 H 0.17 0.65 0.30 -0.55 8.28 8.85 2b0pA1 THR 246 HA 0.44 0.49 1.06 -0.75 4.39 5.63 2b0pA1 THR 246 HB 0.22 -0.15 0.15 -0.04 4.32 4.50 2b0pA1 THR 246 HG23 0.25 0.00 -0.14 -0.04 1.22 1.29 2b0pA1 ILE 247 H 0.29 0.56 0.31 -0.55 8.25 8.86 2b0pA1 ILE 247 HA 0.15 0.26 1.05 -0.75 4.18 4.88 2b0pA1 ILE 247 HB 0.30 -0.04 0.03 -0.04 1.89 2.13 2b0pA1 ILE 247 HG12 0.09 0.04 -0.25 -0.04 1.49 1.33 2b0pA1 ILE 247 HG13 0.17 -0.08 -0.51 -0.04 1.21 0.75 2b0pA1 ILE 247 HG23 0.11 -0.01 -0.47 -0.04 0.93 0.53 2b0pA1 ILE 247 HD13 0.07 0.01 -0.18 -0.04 0.88 0.73 2b0pA1 LYS 248 H 0.10 0.66 0.35 -0.55 8.42 8.98 2b0pA1 LYS 248 HA -0.23 0.20 1.03 -0.75 4.32 4.56 2b0pA1 LYS 248 HB2 0.24 -0.06 0.09 -0.04 1.87 2.09 2b0pA1 LYS 248 HB3 0.05 -0.06 0.20 -0.04 1.79 1.94 2b0pA1 LYS 248 HG2 -0.20 0.27 -0.12 -0.04 1.46 1.36 2b0pA1 LYS 248 HG3 -0.63 -0.01 0.10 -0.04 1.46 0.87 2b0pA1 LYS 248 HD2 0.10 -0.05 -0.02 -0.04 1.69 1.68 2b0pA1 LYS 248 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.53 2b0pA1 LYS 248 HE2 -0.10 -0.06 -0.02 -0.04 2.99 2.77 2b0pA1 LYS 248 HE3 -0.01 -0.07 -0.05 -0.04 2.99 2.82 2b0pA1 GLU 249 H -0.25 0.62 0.29 -0.55 8.60 8.71 2b0pA1 GLU 249 HA -0.01 0.12 0.53 -0.75 4.29 4.17 2b0pA1 GLU 249 HB2 -0.14 -0.06 0.06 -0.04 2.09 1.91 2b0pA1 GLU 249 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 2b0pA1 GLU 249 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.17 2b0pA1 GLU 249 HG3 -0.14 0.03 -0.15 -0.04 2.34 2.04 2b0pA1 ALA 250 H 0.01 0.48 0.23 -0.55 8.40 8.57 2b0pA1 ALA 250 HA -0.02 -0.02 0.33 -0.75 4.34 3.87 2b0pA1 ALA 250 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.30 2b0pA1 ASN 251 H -0.03 0.09 0.18 -0.55 8.53 8.23 2b0pA1 ASN 251 HA -0.03 -0.02 0.35 -0.75 4.76 4.31 2b0pA1 ASN 251 HB2 -0.01 0.17 -0.08 -0.04 2.88 2.91 2b0pA1 ASN 251 HB3 -0.01 -0.02 0.16 -0.04 2.79 2.87 2b0pA1 ASN 251 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 2b0pA1 ASN 251 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 2b0pA1 SER 252 H -0.08 0.52 -0.30 -0.55 8.46 8.05 2b0pA1 SER 252 HA -0.06 0.10 0.54 -0.75 4.49 4.31 2b0pA1 SER 252 HB2 -0.07 -0.07 0.07 -0.04 3.95 3.84 2b0pA1 SER 252 HB3 -0.05 0.12 -0.17 -0.04 3.93 3.80 2b0pA1 ASN 253 H -0.10 0.19 0.03 -0.55 8.53 8.11 2b0pA1 ASN 253 HA -0.21 0.16 0.49 -0.75 4.76 4.45 2b0pA1 ASN 253 HB2 -0.05 0.04 0.06 -0.04 2.88 2.88 2b0pA1 ASN 253 HB3 -0.06 -0.02 0.22 -0.04 2.79 2.89 2b0pA1 ASN 253 HD21 -0.04 0.12 -0.12 -0.04 7.03 6.95 2b0pA1 ASN 253 HD22 -0.04 0.01 0.05 -0.04 7.74 7.72 2b0pA1 ASN 254 H -0.41 0.52 -0.27 -0.55 8.53 7.83 2b0pA1 ASN 254 HA -0.24 0.28 1.02 -0.75 4.76 5.07 2b0pA1 ASN 254 HB2 -0.23 -0.04 0.01 -0.04 2.88 2.59 2b0pA1 ASN 254 HB3 -0.24 0.06 0.07 -0.04 2.79 2.64 2b0pA1 ASN 254 HD21 -0.08 0.02 -0.10 -0.04 7.03 6.83 2b0pA1 ASN 254 HD22 -0.11 0.03 -0.11 -0.04 7.74 7.51 2b0pA1 TYR 255 H -0.15 0.71 0.41 -0.55 8.29 8.71 2b0pA1 TYR 255 HA -0.10 0.28 1.07 -0.75 4.56 5.05 2b0pA1 TYR 255 HB2 -0.31 0.01 -0.03 -0.04 3.06 2.69 2b0pA1 TYR 255 HB3 -0.20 -0.02 -0.05 -0.04 2.98 2.67 2b0pA1 TYR 255 HD2 -0.14 0.07 -0.28 -0.04 7.15 6.76 2b0pA1 TYR 255 HE2 -0.11 -0.00 -0.20 -0.04 6.85 6.50 2b0pA1 GLN 256 H 0.07 0.55 0.40 -0.55 8.47 8.94 2b0pA1 GLN 256 HA -0.30 0.40 1.14 -0.75 4.36 4.84 2b0pA1 GLN 256 HB2 0.29 -0.08 0.07 -0.04 2.15 2.38 2b0pA1 GLN 256 HB3 -0.03 0.04 -0.01 -0.04 2.02 1.99 2b0pA1 GLN 256 HG2 -0.17 0.05 -0.09 -0.04 2.40 2.15 2b0pA1 GLN 256 HG3 -0.05 -0.05 -0.35 -0.04 2.39 1.90 2b0pA1 GLN 256 HE21 0.28 0.01 -0.17 -0.04 6.97 7.04 2b0pA1 GLN 256 HE22 -0.27 0.01 -0.15 -0.04 7.69 7.24 2b0pA1 TRP 257 H -0.18 0.64 0.40 -0.55 7.97 8.29 2b0pA1 TRP 257 HA 0.07 0.29 1.04 -0.75 4.62 5.27 2b0pA1 TRP 257 HB2 -0.06 -0.03 0.09 -0.04 3.23 3.19 2b0pA1 TRP 257 HB3 -0.01 0.03 -0.14 -0.04 3.23 3.07 2b0pA1 TRP 257 HD1 0.03 0.12 -0.03 -0.04 7.22 7.30 2b0pA1 TRP 257 HE1 -0.04 -0.01 -0.14 -0.04 10.20 9.97 2b0pA1 TRP 257 HE3 -0.02 0.04 -0.15 -0.04 7.59 7.42 2b0pA1 TRP 257 HZ2 -0.11 0.02 -0.16 -0.04 7.44 7.16 2b0pA1 TRP 257 HZ3 -0.07 0.01 -0.13 -0.04 7.13 6.90 2b0pA1 TRP 257 HH2 -0.14 -0.08 -0.08 -0.04 7.19 6.85 2b0pA1 TYR 258 H 0.44 0.63 0.32 -0.55 8.29 9.13 2b0pA1 TYR 258 HA 0.31 0.24 0.98 -0.75 4.56 5.34 2b0pA1 TYR 258 HB2 0.16 -0.09 0.20 -0.04 3.06 3.29 2b0pA1 TYR 258 HB3 0.21 0.05 0.01 -0.04 2.98 3.21 2b0pA1 TYR 258 HD2 0.33 0.09 -0.14 -0.04 7.15 7.38 2b0pA1 TYR 258 HE2 0.35 0.03 -0.09 -0.04 6.85 7.10 2b0pA1 MET 259 H 0.17 0.46 0.27 -0.55 8.47 8.83 2b0pA1 MET 259 HA -0.19 0.16 0.79 -0.75 4.52 4.53 2b0pA1 MET 259 HB2 -0.40 -0.06 0.08 -0.04 2.15 1.74 2b0pA1 MET 259 HB3 -1.15 0.10 0.09 -0.04 2.03 1.03 2b0pA1 MET 259 HG2 -0.44 -0.06 -0.09 -0.04 2.63 2.00 2b0pA1 MET 259 HG3 -0.10 -0.01 -0.20 -0.04 2.56 2.21 2b0pA1 MET 259 HE3 -0.31 -0.02 -0.15 -0.04 2.10 1.58 2b0pA1 HIS 260 H -0.28 0.62 0.20 -0.55 8.41 8.40 2b0pA1 HIS 260 HA -0.05 0.10 0.25 -0.75 4.63 4.18 2b0pA1 HIS 260 HB2 -0.12 0.33 0.08 -0.04 3.26 3.51 2b0pA1 HIS 260 HB3 -0.08 -0.16 0.02 -0.04 3.20 2.94 2b0pA1 HIS 260 HD2 -0.30 -0.12 -0.22 -0.04 6.97 6.28 2b0pA1 HIS 260 HE1 -0.04 0.10 -0.03 -0.04 7.75 7.74 2b0pA1 ASN 261 H 0.04 0.46 0.01 -0.55 8.53 8.49 2b0pA1 ASN 261 HA 0.10 -0.10 0.28 -0.75 4.76 4.29 2b0pA1 ASN 261 HB2 0.06 0.05 -0.08 -0.04 2.88 2.86 2b0pA1 ASN 261 HB3 0.07 0.13 -0.13 -0.04 2.79 2.83 2b0pA1 ASN 261 HD21 0.14 -0.08 -0.29 -0.04 7.03 6.77 2b0pA1 ASN 261 HD22 0.05 0.20 -0.06 -0.04 7.74 7.89 2b0pA1 ASN 262 H 0.11 0.52 -0.01 -0.55 8.53 8.61 2b0pA1 ASN 262 HA 0.10 0.05 0.65 -0.75 4.76 4.80 2b0pA1 ASN 262 HB2 0.09 0.14 0.15 -0.04 2.88 3.22 2b0pA1 ASN 262 HB3 0.05 -0.08 0.20 -0.04 2.79 2.92 2b0pA1 ASN 262 HD21 0.06 -0.07 0.11 -0.04 7.03 7.08 2b0pA1 ASN 262 HD22 0.05 0.04 0.11 -0.04 7.74 7.90 2b0pA1 ARG 263 H 0.08 0.09 0.13 -0.55 8.46 8.21 2b0pA1 ARG 263 HA 0.07 0.02 0.38 -0.75 4.34 4.06 2b0pA1 ARG 263 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 2b0pA1 ARG 263 HB3 0.19 -0.04 0.04 -0.04 1.80 1.95 2b0pA1 ARG 263 HG2 0.13 0.08 -0.28 -0.04 1.67 1.56 2b0pA1 ARG 263 HG3 0.06 -0.00 0.04 -0.04 1.67 1.73 2b0pA1 ARG 263 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 2b0pA1 ARG 263 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 2b0pA1 LEU 264 H 0.06 0.10 0.20 -0.55 8.37 8.19 2b0pA1 LEU 264 HA 0.02 0.14 0.97 -0.75 4.35 4.72 2b0pA1 LEU 264 HB2 0.04 0.00 0.07 -0.04 1.64 1.71 2b0pA1 LEU 264 HB3 0.01 0.05 0.15 -0.04 1.64 1.81 2b0pA1 LEU 264 HG 0.06 -0.02 -0.00 -0.04 1.64 1.63 2b0pA1 LEU 264 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.78 2b0pA1 LEU 264 HD23 0.04 0.01 -0.32 -0.04 0.89 0.58 2b0pA1 THR 265 H -0.04 0.60 0.03 -0.55 8.28 8.31 2b0pA1 THR 265 HA 0.01 0.19 0.84 -0.75 4.39 4.68 2b0pA1 THR 265 HB -0.04 0.00 0.05 -0.04 4.32 4.29 2b0pA1 THR 265 HG23 -0.03 -0.01 -0.37 -0.04 1.22 0.77 2b0pA1 VAL 266 H -0.02 0.17 0.11 -0.55 8.24 7.95 2b0pA1 VAL 266 HA -0.01 0.18 0.70 -0.75 4.13 4.25 2b0pA1 VAL 266 HB -0.00 0.01 0.08 -0.04 2.12 2.17 2b0pA1 VAL 266 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.82 2b0pA1 VAL 266 HG23 -0.03 -0.00 -0.04 -0.04 0.95 0.84 2b0pA1 SER 267 H 0.01 0.20 0.13 -0.55 8.46 8.26 2b0pA1 SER 267 HA 0.02 0.17 0.80 -0.75 4.49 4.73 2b0pA1 SER 267 HB2 0.02 -0.00 -0.01 -0.04 3.95 3.92 2b0pA1 SER 267 HB3 0.02 0.06 0.07 -0.04 3.93 4.04 2b0pA1 ALA 268 H 0.03 0.15 0.07 -0.55 8.40 8.10 2b0pA1 ALA 268 HA 0.04 0.06 0.23 -0.75 4.34 3.91 2b0pA1 ALA 268 HB3 0.04 0.00 -0.03 -0.04 1.41 1.38 2b0pA1 GLY 269 H 0.04 0.77 0.32 -0.55 8.43 9.01 2b0pA1 GLY 269 HA2 0.03 -0.02 0.39 -0.51 4.01 3.89 2b0pA1 GLY 269 HA3 0.02 0.13 0.77 -0.51 4.01 4.42 2b0pA1 ASP 270 H 0.02 0.52 0.02 -0.55 8.40 8.41 2b0pA1 ASP 270 HA 0.01 0.04 0.57 -0.75 4.63 4.50 2b0pA1 ASP 270 HB2 0.01 0.02 0.18 -0.04 2.71 2.88 2b0pA1 ASP 270 HB3 0.01 0.11 0.02 -0.04 2.70 2.79 2b0pA1 LYS 271 H 0.01 0.13 0.26 -0.55 8.42 8.27 2b0pA1 LYS 271 HA 0.02 0.17 1.09 -0.75 4.32 4.84 2b0pA1 LYS 271 HB2 0.01 -0.04 0.19 -0.04 1.87 1.98 2b0pA1 LYS 271 HB3 0.01 0.04 0.10 -0.04 1.79 1.91 2b0pA1 LYS 271 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 2b0pA1 LYS 271 HG3 0.01 -0.00 0.08 -0.04 1.46 1.50 2b0pA1 LYS 271 HD2 0.01 0.05 0.03 -0.04 1.69 1.75 2b0pA1 LYS 271 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2b0pA1 LYS 271 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2b0pA1 LYS 271 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2b0pA1 VAL 272 H 0.02 0.65 0.32 -0.55 8.24 8.68 2b0pA1 VAL 272 HA 0.00 0.18 0.89 -0.75 4.13 4.45 2b0pA1 VAL 272 HB 0.01 0.12 -0.00 -0.04 2.12 2.20 2b0pA1 VAL 272 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 2b0pA1 VAL 272 HG23 0.03 -0.02 -0.24 -0.04 0.95 0.68 2b0pA1 LYS 273 H 0.00 0.16 0.14 -0.55 8.42 8.17 2b0pA1 LYS 273 HA 0.02 0.10 0.91 -0.75 4.32 4.60 2b0pA1 LYS 273 HB2 -0.00 0.03 -0.01 -0.04 1.87 1.85 2b0pA1 LYS 273 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2b0pA1 LYS 273 HG2 0.00 -0.05 -0.13 -0.04 1.46 1.24 2b0pA1 LYS 273 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.45 2b0pA1 LYS 273 HD2 0.01 -0.02 0.10 -0.04 1.69 1.74 2b0pA1 LYS 273 HD3 0.01 0.07 -0.01 -0.04 1.68 1.71 2b0pA1 LYS 273 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2b0pA1 LYS 273 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2b0pA1 ALA 274 H 0.03 0.05 -0.10 -0.55 8.40 7.83 2b0pA1 ALA 274 HA 0.06 0.05 -0.06 -0.75 4.34 3.64 2b0pA1 ALA 274 HB3 0.04 0.00 -0.06 -0.04 1.41 1.34 2b0pA1 GLY 275 H 0.04 0.66 0.18 -0.55 8.43 8.76 2b0pA1 GLY 275 HA2 -0.15 -0.02 0.28 -0.51 4.01 3.61 2b0pA1 GLY 275 HA3 -0.10 0.15 0.59 -0.51 4.01 4.14 2b0pA1 ASP 276 H -0.00 0.47 -0.17 -0.55 8.40 8.15 2b0pA1 ASP 276 HA 0.00 0.06 0.53 -0.75 4.63 4.47 2b0pA1 ASP 276 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 2b0pA1 ASP 276 HB3 -0.02 0.10 0.00 -0.04 2.70 2.73 2b0pA1 GLN 277 H 0.01 0.13 0.18 -0.55 8.47 8.24 2b0pA1 GLN 277 HA -0.32 0.12 0.75 -0.75 4.36 4.16 2b0pA1 GLN 277 HB2 -0.22 0.02 0.10 -0.04 2.15 2.01 2b0pA1 GLN 277 HB3 -0.15 -0.02 0.13 -0.04 2.02 1.94 2b0pA1 GLN 277 HG2 -0.37 -0.07 -0.27 -0.04 2.40 1.64 2b0pA1 GLN 277 HG3 -0.62 0.11 0.14 -0.04 2.39 1.98 2b0pA1 GLN 277 HE21 -1.38 -0.01 -0.05 -0.04 6.97 5.49 2b0pA1 GLN 277 HE22 -1.13 0.33 -0.05 -0.04 7.69 6.79 2b0pA1 ILE 278 H -0.35 0.56 0.38 -0.55 8.25 8.28 2b0pA1 ILE 278 HA -0.13 0.16 0.78 -0.75 4.18 4.23 2b0pA1 ILE 278 HB -0.15 -0.05 -0.02 -0.04 1.89 1.63 2b0pA1 ILE 278 HG12 -0.35 -0.01 -0.33 -0.04 1.49 0.76 2b0pA1 ILE 278 HG13 -0.28 0.05 -0.29 -0.04 1.21 0.65 2b0pA1 ILE 278 HG23 -0.15 0.02 -0.23 -0.04 0.93 0.53 2b0pA1 ILE 278 HD13 -0.73 -0.01 -0.27 -0.04 0.88 -0.17 2b0pA1 ALA 279 H -0.37 0.41 0.29 -0.55 8.40 8.18 2b0pA1 ALA 279 HA -0.10 0.08 0.62 -0.75 4.34 4.18 2b0pA1 ALA 279 HB3 -0.05 0.04 -0.19 -0.04 1.41 1.17 2b0pA1 TYR 280 H 0.11 0.76 0.19 -0.55 8.29 8.81 2b0pA1 TYR 280 HA -0.08 0.30 0.66 -0.75 4.56 4.69 2b0pA1 TYR 280 HB2 -0.02 -0.13 0.15 -0.04 3.06 3.03 2b0pA1 TYR 280 HB3 -0.02 0.01 0.01 -0.04 2.98 2.95 2b0pA1 TYR 280 HD2 -0.04 0.15 -0.18 -0.04 7.15 7.04 2b0pA1 TYR 280 HE2 -0.04 0.01 -0.09 -0.04 6.85 6.68 2b0pA1 SER 281 H 0.08 0.73 0.07 -0.55 8.46 8.80 2b0pA1 SER 281 HA 0.11 0.04 0.23 -0.75 4.49 4.11 2b0pA1 SER 281 HB2 0.15 0.09 -0.06 -0.04 3.95 4.09 2b0pA1 SER 281 HB3 0.14 0.04 -0.08 -0.04 3.93 3.98 2b0pA1 GLY 282 H 0.12 0.37 0.07 -0.55 8.43 8.44 2b0pA1 GLY 282 HA2 0.09 -0.01 0.66 -0.51 4.01 4.24 2b0pA1 GLY 282 HA3 0.10 -0.02 0.37 -0.51 4.01 3.95 2b0pA1 SER 283 H 0.09 0.07 0.06 -0.55 8.46 8.13 2b0pA1 SER 283 HA 0.02 0.19 0.63 -0.75 4.49 4.57 2b0pA1 SER 283 HB2 0.07 -0.05 -0.27 -0.04 3.95 3.66 2b0pA1 SER 283 HB3 0.06 -0.01 -0.02 -0.04 3.93 3.91 2b0pA1 THR 284 H 0.14 0.49 -0.00 -0.55 8.28 8.35 2b0pA1 THR 284 HA 0.16 0.16 0.61 -0.75 4.39 4.56 2b0pA1 THR 284 HB 0.37 -0.13 0.09 -0.04 4.32 4.60 2b0pA1 THR 284 HG23 0.16 -0.01 0.01 -0.04 1.22 1.34 2b0pA1 GLY 285 H 0.32 0.08 0.16 -0.55 8.43 8.44 2b0pA1 GLY 285 HA2 0.13 -0.05 0.26 -0.51 4.01 3.85 2b0pA1 GLY 285 HA3 -0.01 0.11 0.56 -0.51 4.01 4.16 2b0pA1 ASN 286 H 0.07 0.30 0.20 -0.55 8.53 8.56 2b0pA1 ASN 286 HA 0.05 0.08 0.68 -0.75 4.76 4.82 2b0pA1 ASN 286 HB2 0.05 -0.08 0.14 -0.04 2.88 2.95 2b0pA1 ASN 286 HB3 0.10 0.04 0.25 -0.04 2.79 3.14 2b0pA1 ASN 286 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 2b0pA1 ASN 286 HD22 0.07 -0.02 0.02 -0.04 7.74 7.76 2b0pA1 SER 287 H 0.01 0.44 -0.01 -0.55 8.46 8.36 2b0pA1 SER 287 HA -0.02 0.03 0.58 -0.75 4.49 4.32 2b0pA1 SER 287 HB2 -0.78 0.09 -0.38 -0.04 3.95 2.84 2b0pA1 SER 287 HB3 -0.12 0.13 -0.43 -0.04 3.93 3.47 2b0pA1 THR 288 H -0.02 0.12 0.10 -0.55 8.28 7.94 2b0pA1 THR 288 HA 0.00 0.26 0.96 -0.75 4.39 4.86 2b0pA1 THR 288 HB -0.02 0.01 0.11 -0.04 4.32 4.38 2b0pA1 THR 288 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 2b0pA1 ALA 289 H 0.06 0.16 0.04 -0.55 8.40 8.11 2b0pA1 ALA 289 HA 0.05 0.13 0.43 -0.75 4.34 4.20 2b0pA1 ALA 289 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2b0pA1 PRO 290 HA 0.11 0.20 0.40 -0.51 4.44 4.64 2b0pA1 PRO 290 HB2 0.10 -0.00 0.12 -0.04 2.28 2.46 2b0pA1 PRO 290 HB3 0.10 0.02 -0.02 -0.04 2.02 2.08 2b0pA1 PRO 290 HG2 0.06 -0.02 0.08 -0.04 2.03 2.11 2b0pA1 PRO 290 HG3 0.07 0.01 -0.01 -0.04 2.03 2.05 2b0pA1 PRO 290 HD2 0.07 0.09 0.17 -0.04 3.68 3.96 2b0pA1 PRO 290 HD3 0.06 0.14 0.12 -0.04 3.65 3.92 2b0pA1 HIS 291 H 0.08 0.46 0.45 -0.55 8.41 8.86 2b0pA1 HIS 291 HA 0.15 0.03 0.46 -0.75 4.63 4.52 2b0pA1 HIS 291 HB2 0.15 0.16 -0.09 -0.04 3.26 3.45 2b0pA1 HIS 291 HB3 0.09 0.02 -0.27 -0.04 3.20 2.99 2b0pA1 HIS 291 HD2 0.26 0.05 -0.44 -0.04 6.97 6.80 2b0pA1 HIS 291 HE1 -0.33 -0.05 0.01 -0.04 7.75 7.34 2b0pA1 VAL 292 H 0.31 0.54 0.20 -0.55 8.24 8.75 2b0pA1 VAL 292 HA 0.22 0.25 0.82 -0.75 4.13 4.66 2b0pA1 VAL 292 HB 0.31 0.02 0.15 -0.04 2.12 2.55 2b0pA1 VAL 292 HG13 0.38 -0.03 -0.19 -0.04 0.97 1.10 2b0pA1 VAL 292 HG23 0.33 0.01 -0.08 -0.04 0.95 1.16 2b0pA1 HIS 293 H 0.34 0.26 0.05 -0.55 8.41 8.52 2b0pA1 HIS 293 HA 0.35 0.33 0.80 -0.75 4.63 5.36 2b0pA1 HIS 293 HB2 0.51 0.05 -0.03 -0.04 3.26 3.75 2b0pA1 HIS 293 HB3 0.18 -0.06 0.10 -0.04 3.20 3.38 2b0pA1 HIS 293 HD2 0.15 -0.03 -0.53 -0.04 6.97 6.51 2b0pA1 HIS 293 HE1 0.22 -0.13 -0.15 -0.04 7.75 7.64 2b0pA1 PHE 294 H 0.22 0.61 0.22 -0.55 8.34 8.84 2b0pA1 PHE 294 HA -0.02 0.35 1.03 -0.75 4.62 5.23 2b0pA1 PHE 294 HB2 0.04 0.01 0.08 -0.04 3.15 3.23 2b0pA1 PHE 294 HB3 0.05 -0.01 0.16 -0.04 3.06 3.22 2b0pA1 PHE 294 HD2 -0.38 0.00 -0.05 -0.04 7.28 6.82 2b0pA1 PHE 294 HE2 -0.11 -0.05 -0.07 -0.04 7.38 7.11 2b0pA1 PHE 294 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.12 2b0pA1 GLN 295 H -0.58 0.52 0.30 -0.55 8.47 8.17 2b0pA1 GLN 295 HA -0.35 0.15 1.03 -0.75 4.36 4.44 2b0pA1 GLN 295 HB2 0.31 -0.03 -0.27 -0.04 2.15 2.12 2b0pA1 GLN 295 HB3 0.20 -0.10 0.06 -0.04 2.02 2.14 2b0pA1 GLN 295 HG2 -0.25 -0.09 -0.27 -0.04 2.40 1.74 2b0pA1 GLN 295 HG3 -0.04 0.35 0.13 -0.04 2.39 2.79 2b0pA1 GLN 295 HE21 0.12 -0.12 -0.15 -0.04 6.97 6.78 2b0pA1 GLN 295 HE22 -0.30 0.04 -0.23 -0.04 7.69 7.16 2b0pA1 ARG 296 H -0.40 0.30 0.30 -0.55 8.46 8.10 2b0pA1 ARG 296 HA -0.45 0.28 1.13 -0.75 4.34 4.55 2b0pA1 ARG 296 HB2 -0.41 -0.05 0.02 -0.04 1.90 1.42 2b0pA1 ARG 296 HB3 -0.28 0.04 0.05 -0.04 1.80 1.57 2b0pA1 ARG 296 HG2 -0.27 0.03 -0.19 -0.04 1.67 1.20 2b0pA1 ARG 296 HG3 -0.38 0.03 0.00 -0.04 1.67 1.28 2b0pA1 ARG 296 HD2 -0.61 -0.03 -0.06 -0.04 3.22 2.48 2b0pA1 ARG 296 HD3 -0.24 -0.01 -0.12 -0.04 3.22 2.82 2b0pA1 MET 297 H -0.25 0.56 0.39 -0.55 8.47 8.62 2b0pA1 MET 297 HA -0.13 0.24 0.64 -0.75 4.52 4.52 2b0pA1 MET 297 HB2 -0.25 -0.08 0.06 -0.04 2.15 1.84 2b0pA1 MET 297 HB3 -0.13 0.20 -0.10 -0.04 2.03 1.96 2b0pA1 MET 297 HG2 -0.27 0.12 -0.28 -0.04 2.63 2.15 2b0pA1 MET 297 HG3 -0.36 -0.04 -0.71 -0.04 2.56 1.42 2b0pA1 MET 297 HE3 -1.02 0.04 -0.27 -0.04 2.10 0.82 2b0pA1 SER 298 H -0.01 0.81 0.29 -0.55 8.46 9.00 2b0pA1 SER 298 HA -0.08 0.12 1.12 -0.75 4.49 4.89 2b0pA1 SER 298 HB2 -0.02 0.10 0.18 -0.04 3.95 4.17 2b0pA1 SER 298 HB3 -0.03 -0.00 0.05 -0.04 3.93 3.91 2b0pA1 GLY 299 H -0.06 0.76 0.36 -0.55 8.43 8.95 2b0pA1 GLY 299 HA2 -0.07 -0.02 0.35 -0.51 4.01 3.76 2b0pA1 GLY 299 HA3 -0.05 0.11 0.50 -0.51 4.01 4.06 2b0pA1 GLY 300 H -0.16 0.18 -0.23 -0.55 8.43 7.67 2b0pA1 GLY 300 HA2 -0.51 0.01 0.35 -0.51 4.01 3.36 2b0pA1 GLY 300 HA3 -1.63 0.15 0.13 -0.51 4.01 2.15 2b0pA1 ILE 301 H -0.47 0.19 0.05 -0.55 8.25 7.47 2b0pA1 ILE 301 HA -0.44 0.13 0.74 -0.75 4.18 3.85 2b0pA1 ILE 301 HB -0.25 0.02 0.07 -0.04 1.89 1.69 2b0pA1 ILE 301 HG12 -0.69 0.01 -0.13 -0.04 1.49 0.65 2b0pA1 ILE 301 HG13 -1.23 -0.05 -0.20 -0.04 1.21 -0.32 2b0pA1 ILE 301 HG23 -0.04 -0.00 -0.17 -0.04 0.93 0.67 2b0pA1 ILE 301 HD13 -0.32 0.01 -0.09 -0.04 0.88 0.44 2b0pA1 GLY 302 H -0.52 0.24 -0.02 -0.55 8.43 7.58 2b0pA1 GLY 302 HA2 0.02 0.03 0.17 -0.51 4.01 3.72 2b0pA1 GLY 302 HA3 0.00 0.20 0.73 -0.51 4.01 4.43 2b0pA1 ASN 303 H -0.09 0.20 0.11 -0.55 8.53 8.20 2b0pA1 ASN 303 HA -0.33 0.11 0.41 -0.75 4.76 4.20 2b0pA1 ASN 303 HB2 -0.42 0.00 0.11 -0.04 2.88 2.53 2b0pA1 ASN 303 HB3 -1.59 0.07 0.04 -0.04 2.79 1.27 2b0pA1 ASN 303 HD21 0.09 0.05 0.00 -0.04 7.03 7.13 2b0pA1 ASN 303 HD22 -0.11 0.03 0.02 -0.04 7.74 7.64 2b0pA1 GLN 304 H -0.30 0.03 -0.32 -0.55 8.47 7.33 2b0pA1 GLN 304 HA -0.27 0.11 0.30 -0.75 4.36 3.74 2b0pA1 GLN 304 HB2 -0.38 0.06 0.05 -0.04 2.15 1.84 2b0pA1 GLN 304 HB3 -0.28 -0.04 0.03 -0.04 2.02 1.68 2b0pA1 GLN 304 HG2 -1.42 0.08 -0.34 -0.04 2.40 0.68 2b0pA1 GLN 304 HG3 -0.65 0.04 -0.11 -0.04 2.39 1.62 2b0pA1 GLN 304 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.89 2b0pA1 GLN 304 HE22 -0.09 0.04 -0.05 -0.04 7.69 7.55 2b0pA1 TYR 305 H -0.20 0.27 -0.64 -0.55 8.29 7.17 2b0pA1 TYR 305 HA -0.08 0.24 0.80 -0.75 4.56 4.77 2b0pA1 TYR 305 HB2 -0.20 0.02 -0.24 -0.04 3.06 2.61 2b0pA1 TYR 305 HB3 -0.11 0.04 -0.08 -0.04 2.98 2.79 2b0pA1 TYR 305 HD2 -0.12 0.07 -0.45 -0.04 7.15 6.60 2b0pA1 TYR 305 HE2 -0.08 0.03 -0.14 -0.04 6.85 6.62 2b0pA1 ALA 306 H -0.08 0.31 -0.18 -0.55 8.40 7.90 2b0pA1 ALA 306 HA -0.07 0.11 0.47 -0.75 4.34 4.09 2b0pA1 ALA 306 HB3 0.16 0.01 0.20 -0.04 1.41 1.74 2b0pA1 VAL 307 H -0.11 0.61 0.46 -0.55 8.24 8.65 2b0pA1 VAL 307 HA -0.03 0.15 0.80 -0.75 4.13 4.29 2b0pA1 VAL 307 HB -0.11 -0.06 0.09 -0.04 2.12 2.00 2b0pA1 VAL 307 HG13 -0.03 0.04 -0.04 -0.04 0.97 0.90 2b0pA1 VAL 307 HG23 -0.15 -0.01 -0.24 -0.04 0.95 0.51 2b0pA1 ASP 308 H -0.28 0.13 0.14 -0.55 8.40 7.85 2b0pA1 ASP 308 HA -1.77 0.14 0.43 -0.75 4.63 2.68 2b0pA1 ASP 308 HB2 -0.24 0.08 0.14 -0.04 2.71 2.65 2b0pA1 ASP 308 HB3 -0.19 -0.03 0.19 -0.04 2.70 2.63 2b0pA1 PRO 309 HA -0.00 0.11 0.45 -0.51 4.44 4.49 2b0pA1 PRO 309 HB2 0.31 0.01 0.07 -0.04 2.28 2.63 2b0pA1 PRO 309 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2b0pA1 PRO 309 HG2 0.03 0.02 -0.00 -0.04 2.03 2.04 2b0pA1 PRO 309 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2b0pA1 PRO 309 HD2 -0.47 0.04 0.21 -0.04 3.68 3.42 2b0pA1 PRO 309 HD3 -0.60 0.38 0.33 -0.04 3.65 3.71 2b0pA1 THR 310 H -0.09 0.13 -0.40 -0.55 8.28 7.36 2b0pA1 THR 310 HA 0.03 0.10 0.20 -0.75 4.39 3.96 2b0pA1 THR 310 HB -0.02 -0.02 0.07 -0.04 4.32 4.32 2b0pA1 THR 310 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 2b0pA1 SER 311 H 0.00 0.16 -0.12 -0.55 8.46 7.95 2b0pA1 SER 311 HA 0.00 0.11 0.29 -0.75 4.49 4.14 2b0pA1 SER 311 HB2 0.01 0.05 0.03 -0.04 3.95 4.00 2b0pA1 SER 311 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 2b0pA1 TYR 312 H 0.15 0.09 -0.35 -0.55 8.29 7.63 2b0pA1 TYR 312 HA -0.00 0.08 0.35 -0.75 4.56 4.23 2b0pA1 TYR 312 HB2 0.01 -0.02 0.03 -0.04 3.06 3.03 2b0pA1 TYR 312 HB3 0.06 0.11 0.10 -0.04 2.98 3.21 2b0pA1 TYR 312 HD2 0.08 0.00 -0.09 -0.04 7.15 7.10 2b0pA1 TYR 312 HE2 0.07 -0.02 -0.10 -0.04 6.85 6.75 2b0pA1 LEU 313 H 0.09 0.52 -0.10 -0.55 8.37 8.34 2b0pA1 LEU 313 HA -0.19 0.01 0.31 -0.75 4.35 3.73 2b0pA1 LEU 313 HB2 0.02 0.10 0.11 -0.04 1.64 1.82 2b0pA1 LEU 313 HB3 -0.09 0.00 -0.00 -0.04 1.64 1.52 2b0pA1 LEU 313 HG 0.18 0.01 0.02 -0.04 1.64 1.81 2b0pA1 LEU 313 HD13 0.17 -0.02 -0.10 -0.04 0.93 0.94 2b0pA1 LEU 313 HD23 -0.38 -0.01 -0.03 -0.04 0.89 0.43 2b0pA1 GLN 314 H -0.04 0.42 -0.16 -0.55 8.47 8.14 2b0pA1 GLN 314 HA -0.06 0.03 0.41 -0.75 4.36 3.99 2b0pA1 GLN 314 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 2b0pA1 GLN 314 HB3 -0.03 0.07 0.14 -0.04 2.02 2.16 2b0pA1 GLN 314 HG2 -0.04 0.03 -0.19 -0.04 2.40 2.16 2b0pA1 GLN 314 HG3 -0.03 -0.02 0.06 -0.04 2.39 2.36 2b0pA1 GLN 314 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.87 2b0pA1 GLN 314 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 2b0pA1 SER 315 H -0.13 0.35 -0.42 -0.55 8.46 7.72 2b0pA1 SER 315 HA -0.08 0.10 0.55 -0.75 4.49 4.31 2b0pA1 SER 315 HB2 -0.08 -0.07 0.12 -0.04 3.95 3.88 2b0pA1 SER 315 HB3 -0.05 -0.06 0.05 -0.04 3.93 3.82 2b0pA1 ARG 316 H -0.22 0.35 -0.43 -0.55 8.46 7.61 2b0pA1 ARG 316 HA -0.17 0.06 0.49 -0.75 4.34 3.96 2b0pA1 ARG 316 HB2 -0.19 0.20 0.05 -0.04 1.90 1.92 2b0pA1 ARG 316 HB3 -0.13 -0.10 -0.07 -0.04 1.80 1.46 2b0pA1 ARG 316 HG2 -0.52 0.14 -0.04 -0.04 1.67 1.21 2b0pA1 ARG 316 HG3 -0.23 -0.13 -0.01 -0.04 1.67 1.25 2b0pA1 ARG 316 HD2 -0.47 -0.11 -0.07 -0.04 3.22 2.53 2b0pA1 ARG 316 HD3 -0.20 0.03 0.02 -0.04 3.22 3.03