============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TRP 17 1.040 3.688 44.481 0.564 -99.200 -91.000 TRP6 17 1.020 5.037 42.848 1.621 -99.200 -91.000 TYR 22 0.840 7.916 32.546 -5.919 -99.200 -91.000 PHE 30 1.000 17.534 13.438 4.925 -99.200 -91.000 PHE 32 1.000 19.122 10.842 10.244 -99.200 -91.000 TYR 44 0.840 37.862 -1.939 29.606 -99.200 -91.000 TRP 46 1.040 31.877 4.927 23.865 -99.200 -91.000 TRP6 46 1.020 33.219 3.017 24.264 -99.200 -91.000 PHE 51 1.000 19.489 9.949 15.999 -99.200 -91.000 TYR 56 0.840 25.138 17.285 1.698 -99.200 -91.000 TYR 58 0.840 21.695 19.489 -1.587 -99.200 -91.000 TYR 60 0.840 18.916 20.145 -6.701 -99.200 -91.000 HIS 70 0.900 22.353 25.132 4.944 -99.200 -91.000 PHE 81 1.000 16.150 1.275 22.997 -99.200 -91.000 PHE 83 1.000 25.651 -4.217 27.374 -99.200 -91.000 PHE 92 1.000 30.178 -1.876 25.453 -99.200 -91.000 TYR 97 0.840 21.761 2.185 22.730 -99.200 -91.000 TYR 105 0.840 6.241 13.313 13.917 -99.200 -91.000 TYR 107 0.840 10.257 17.658 13.071 -99.200 -91.000 TYR 110 0.840 15.414 22.405 -0.942 -99.200 -91.000 TRP 111 1.040 17.664 29.332 0.897 -99.200 -91.000 TRP6 111 1.020 19.750 29.130 -0.204 -99.200 -91.000 PHE 117 1.000 13.167 27.376 -1.358 -99.200 -91.000 TYR 122 0.840 3.840 37.859 5.919 -99.200 -91.000 TYR 140 0.840 30.674 4.330 17.029 -99.200 -91.000 PHE 142 1.000 29.870 1.109 21.155 -99.200 -91.000 TRP 149 1.040 38.204 -3.355 19.830 -99.200 -91.000 TRP6 149 1.020 38.879 -2.105 17.942 -99.200 -91.000 HIS 160 0.900 7.044 5.852 5.085 -99.200 -91.000 PHE 170 1.000 17.084 31.206 13.172 -99.200 -91.000 PHE 173 1.000 26.976 36.722 5.692 -99.200 -91.000 PHE 181 1.000 9.799 19.847 2.276 -99.200 -91.000 PHE 183 1.000 10.877 13.570 5.216 -99.200 -91.000 PHE 192 1.000 18.917 -1.000 18.092 -99.200 -91.000 TYR 203 0.840 12.656 -5.085 14.073 -99.200 -91.000 TYR 216 0.840 23.928 12.746 -1.503 -99.200 -91.000 TYR 217 0.840 20.457 8.186 5.070 -99.200 -91.000 PHE 223 1.000 8.682 24.634 -3.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b4iA1 MET 246 HA -0.01 -0.11 0.21 -0.75 4.52 3.86 2b4iA1 MET 246 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.11 2b4iA1 MET 246 HB3 -0.01 -0.02 0.01 -0.04 2.03 1.97 2b4iA1 MET 246 HG2 -0.01 0.15 -0.13 -0.04 2.63 2.60 2b4iA1 MET 246 HG3 -0.01 -0.05 0.03 -0.04 2.56 2.50 2b4iA1 MET 246 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 2b4iA1 ARG 247 H -0.01 0.06 0.08 -0.55 8.46 8.04 2b4iA1 ARG 247 HA -0.01 0.17 0.76 -0.75 4.34 4.50 2b4iA1 ARG 247 HB2 -0.01 -0.01 -0.03 -0.04 1.90 1.81 2b4iA1 ARG 247 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 2b4iA1 ARG 247 HG2 -0.01 0.06 -0.13 -0.04 1.67 1.54 2b4iA1 ARG 247 HG3 -0.01 -0.00 -0.12 -0.04 1.67 1.50 2b4iA1 ARG 247 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 2b4iA1 ARG 247 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.07 2b4iA1 ALA 248 H -0.01 -0.02 0.15 -0.55 8.40 7.98 2b4iA1 ALA 248 HA -0.01 0.18 0.73 -0.75 4.34 4.49 2b4iA1 ALA 248 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 2b4iA1 GLN 249 H -0.01 0.09 0.15 -0.55 8.47 8.15 2b4iA1 GLN 249 HA -0.01 0.19 0.71 -0.75 4.36 4.49 2b4iA1 GLN 249 HB2 -0.01 -0.09 0.05 -0.04 2.15 2.06 2b4iA1 GLN 249 HB3 -0.01 0.10 0.04 -0.04 2.02 2.11 2b4iA1 GLN 249 HG2 -0.01 -0.13 -0.19 -0.04 2.40 2.03 2b4iA1 GLN 249 HG3 -0.01 0.08 -0.10 -0.04 2.39 2.32 2b4iA1 GLN 249 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.95 2b4iA1 GLN 249 HE22 -0.01 0.16 0.08 -0.04 7.69 7.88 2b4iA1 ALA 250 H -0.01 0.14 0.12 -0.55 8.40 8.10 2b4iA1 ALA 250 HA -0.02 0.10 0.35 -0.75 4.34 4.02 2b4iA1 ALA 250 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 2b4iA1 ASN 251 H -0.02 0.06 -0.11 -0.55 8.53 7.91 2b4iA1 ASN 251 HA -0.06 0.53 1.08 -0.75 4.76 5.56 2b4iA1 ASN 251 HB2 -0.02 -0.04 0.19 -0.04 2.88 2.97 2b4iA1 ASN 251 HB3 -0.03 0.02 0.09 -0.04 2.79 2.83 2b4iA1 ASN 251 HD21 0.00 0.01 0.01 -0.04 7.03 7.02 2b4iA1 ASN 251 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 2b4iA1 GLU 252 H -0.03 0.55 0.33 -0.55 8.60 8.91 2b4iA1 GLU 252 HA 0.01 0.09 0.70 -0.75 4.29 4.34 2b4iA1 GLU 252 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 2b4iA1 GLU 252 HB3 -0.01 -0.02 -0.32 -0.04 1.99 1.60 2b4iA1 GLU 252 HG2 -0.02 0.07 -0.05 -0.04 2.34 2.30 2b4iA1 GLU 252 HG3 -0.01 0.04 -0.28 -0.04 2.34 2.05 2b4iA1 ASP 253 H 0.03 0.23 0.20 -0.55 8.40 8.31 2b4iA1 ASP 253 HA 0.05 0.29 1.02 -0.75 4.63 5.22 2b4iA1 ASP 253 HB2 0.06 -0.01 0.15 -0.04 2.71 2.86 2b4iA1 ASP 253 HB3 0.07 0.05 -0.01 -0.04 2.70 2.76 2b4iA1 ILE 254 H -0.14 0.85 0.34 -0.55 8.25 8.75 2b4iA1 ILE 254 HA -0.05 0.16 1.06 -0.75 4.18 4.60 2b4iA1 ILE 254 HB -0.06 -0.05 0.13 -0.04 1.89 1.87 2b4iA1 ILE 254 HG12 -0.02 0.06 -0.03 -0.04 1.49 1.45 2b4iA1 ILE 254 HG13 -0.03 -0.17 -0.46 -0.04 1.21 0.51 2b4iA1 ILE 254 HG23 -0.04 0.04 -0.15 -0.04 0.93 0.74 2b4iA1 ILE 254 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.77 2b4iA1 VAL 255 H -0.04 0.16 0.15 -0.55 8.24 7.95 2b4iA1 VAL 255 HA -0.07 0.07 0.62 -0.75 4.13 3.98 2b4iA1 VAL 255 HB -0.03 -0.01 0.09 -0.04 2.12 2.13 2b4iA1 VAL 255 HG13 -0.02 0.00 0.05 -0.04 0.97 0.97 2b4iA1 VAL 255 HG23 -0.02 0.00 -0.16 -0.04 0.95 0.73 2b4iA1 VAL 256 H -0.05 0.74 0.53 -0.55 8.24 8.91 2b4iA1 VAL 256 HA -0.03 0.16 0.79 -0.75 4.13 4.29 2b4iA1 VAL 256 HB -0.04 0.04 -0.00 -0.04 2.12 2.08 2b4iA1 VAL 256 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 2b4iA1 VAL 256 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.76 2b4iA1 SER 257 H -0.01 0.39 0.40 -0.55 8.46 8.69 2b4iA1 SER 257 HA -0.00 0.18 0.70 -0.75 4.49 4.62 2b4iA1 SER 257 HB2 0.01 -0.13 0.01 -0.04 3.95 3.80 2b4iA1 SER 257 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 2b4iA1 LYS 258 H 0.01 0.26 0.18 -0.55 8.42 8.32 2b4iA1 LYS 258 HA 0.03 0.17 1.03 -0.75 4.32 4.80 2b4iA1 LYS 258 HB2 0.01 0.01 -0.14 -0.04 1.87 1.71 2b4iA1 LYS 258 HB3 0.01 -0.03 0.04 -0.04 1.79 1.76 2b4iA1 LYS 258 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.32 2b4iA1 LYS 258 HG3 0.01 -0.00 -0.25 -0.04 1.46 1.17 2b4iA1 LYS 258 HD2 0.02 -0.00 0.15 -0.04 1.69 1.82 2b4iA1 LYS 258 HD3 0.01 -0.04 0.04 -0.04 1.68 1.64 2b4iA1 LYS 258 HE2 -0.00 0.08 -0.04 -0.04 2.99 2.99 2b4iA1 LYS 258 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2b4iA1 THR 259 H 0.06 0.60 0.34 -0.55 8.28 8.73 2b4iA1 THR 259 HA 0.04 0.12 0.77 -0.75 4.39 4.56 2b4iA1 THR 259 HB 0.13 0.20 0.00 -0.04 4.32 4.62 2b4iA1 THR 259 HG23 0.15 -0.16 0.03 -0.04 1.22 1.20 2b4iA1 SER 260 H 0.04 0.12 0.16 -0.55 8.46 8.23 2b4iA1 SER 260 HA 0.01 0.11 0.41 -0.75 4.49 4.26 2b4iA1 SER 260 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 2b4iA1 SER 260 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 2b4iA1 LEU 261 H 0.06 -0.01 -0.01 -0.55 8.37 7.86 2b4iA1 LEU 261 HA -0.14 0.21 0.93 -0.75 4.35 4.59 2b4iA1 LEU 261 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 2b4iA1 LEU 261 HB3 -0.30 0.02 0.06 -0.04 1.64 1.38 2b4iA1 LEU 261 HG 0.01 -0.08 -0.05 -0.04 1.64 1.48 2b4iA1 LEU 261 HD13 0.03 0.01 0.00 -0.04 0.93 0.94 2b4iA1 LEU 261 HD23 -0.07 0.05 -0.06 -0.04 0.89 0.76 2b4iA1 TRP 262 H 0.20 -0.04 -0.05 -0.55 7.97 7.53 2b4iA1 TRP 262 HA 0.01 0.31 1.07 -0.75 4.62 5.25 2b4iA1 TRP 262 HB2 -0.02 -0.09 -0.04 -0.04 3.23 3.04 2b4iA1 TRP 262 HB3 -0.02 0.08 -0.08 -0.04 3.23 3.18 2b4iA1 TRP 262 HD1 -0.01 -0.10 -0.09 -0.04 7.22 6.97 2b4iA1 TRP 262 HE1 -0.01 -0.00 -0.07 -0.04 10.20 10.07 2b4iA1 TRP 262 HE3 0.02 0.09 -0.41 -0.04 7.59 7.24 2b4iA1 TRP 262 HZ2 0.02 -0.02 -0.04 -0.04 7.44 7.37 2b4iA1 TRP 262 HZ3 0.12 0.17 -0.09 -0.04 7.13 7.29 2b4iA1 TRP 262 HH2 0.12 0.01 -0.02 -0.04 7.19 7.26 2b4iA1 LYS 263 H 0.29 0.68 0.25 -0.55 8.42 9.08 2b4iA1 LYS 263 HA 0.10 0.02 0.60 -0.75 4.32 4.29 2b4iA1 LYS 263 HB2 0.03 0.13 0.19 -0.04 1.87 2.17 2b4iA1 LYS 263 HB3 0.04 -0.02 -0.07 -0.04 1.79 1.71 2b4iA1 LYS 263 HG2 0.04 0.13 -0.22 -0.04 1.46 1.37 2b4iA1 LYS 263 HG3 0.05 -0.07 -0.17 -0.04 1.46 1.24 2b4iA1 LYS 263 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 2b4iA1 LYS 263 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2b4iA1 LYS 263 HE2 0.01 0.22 0.00 -0.04 2.99 3.18 2b4iA1 LYS 263 HE3 0.04 -0.06 -0.08 -0.04 2.99 2.84 2b4iA1 GLU 264 H 0.03 0.39 0.27 -0.55 8.60 8.74 2b4iA1 GLU 264 HA 0.05 0.26 0.98 -0.75 4.29 4.82 2b4iA1 GLU 264 HB2 -0.00 -0.13 0.18 -0.04 2.09 2.10 2b4iA1 GLU 264 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.94 2b4iA1 GLU 264 HG2 0.02 0.05 -0.11 -0.04 2.34 2.26 2b4iA1 GLU 264 HG3 0.01 -0.05 -0.11 -0.04 2.34 2.15 2b4iA1 MET 265 H -0.06 0.81 0.38 -0.55 8.47 9.06 2b4iA1 MET 265 HA -0.20 0.16 1.12 -0.75 4.52 4.85 2b4iA1 MET 265 HB2 -0.59 0.04 0.09 -0.04 2.15 1.65 2b4iA1 MET 265 HB3 -0.91 -0.02 -0.09 -0.04 2.03 0.97 2b4iA1 MET 265 HG2 -0.05 0.01 -0.25 -0.04 2.63 2.30 2b4iA1 MET 265 HG3 -0.05 0.03 -0.10 -0.04 2.56 2.40 2b4iA1 MET 265 HE3 -0.10 -0.01 -0.24 -0.04 2.10 1.71 2b4iA1 GLN 266 H -0.23 0.96 0.40 -0.55 8.47 9.05 2b4iA1 GLN 266 HA -0.10 0.25 0.96 -0.75 4.36 4.72 2b4iA1 GLN 266 HB2 -0.06 -0.01 0.05 -0.04 2.15 2.09 2b4iA1 GLN 266 HB3 -0.09 0.10 0.25 -0.04 2.02 2.23 2b4iA1 GLN 266 HG2 -0.04 0.00 -0.07 -0.04 2.40 2.26 2b4iA1 GLN 266 HG3 -0.04 -0.03 -0.39 -0.04 2.39 1.88 2b4iA1 GLN 266 HE21 0.01 -0.02 -0.14 -0.04 6.97 6.77 2b4iA1 GLN 266 HE22 -0.02 0.06 -0.05 -0.04 7.69 7.64 2b4iA1 TYR 267 H 0.05 0.70 0.37 -0.55 8.29 8.86 2b4iA1 TYR 267 HA -0.04 0.25 1.15 -0.75 4.56 5.17 2b4iA1 TYR 267 HB2 0.05 0.01 0.11 -0.04 3.06 3.20 2b4iA1 TYR 267 HB3 -0.04 -0.07 -0.02 -0.04 2.98 2.81 2b4iA1 TYR 267 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.11 2b4iA1 TYR 267 HE2 0.01 0.02 -0.10 -0.04 6.85 6.73 2b4iA1 ASN 268 H 0.01 0.58 0.35 -0.55 8.53 8.92 2b4iA1 ASN 268 HA -0.20 0.31 1.20 -0.75 4.76 5.31 2b4iA1 ASN 268 HB2 -0.05 -0.09 0.21 -0.04 2.88 2.91 2b4iA1 ASN 268 HB3 -0.09 0.09 0.11 -0.04 2.79 2.87 2b4iA1 ASN 268 HD21 -0.02 0.01 -0.19 -0.04 7.03 6.79 2b4iA1 ASN 268 HD22 -0.02 0.03 -0.22 -0.04 7.74 7.48 2b4iA1 ARG 269 H -0.77 0.54 0.33 -0.55 8.46 8.01 2b4iA1 ARG 269 HA -0.19 0.15 1.11 -0.75 4.34 4.66 2b4iA1 ARG 269 HB2 -1.05 -0.02 -0.04 -0.04 1.90 0.75 2b4iA1 ARG 269 HB3 -0.10 0.08 -0.09 -0.04 1.80 1.65 2b4iA1 ARG 269 HG2 -0.26 -0.03 -0.46 -0.04 1.67 0.88 2b4iA1 ARG 269 HG3 -0.04 -0.07 -0.15 -0.04 1.67 1.37 2b4iA1 ARG 269 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 2b4iA1 ARG 269 HD3 -0.08 0.14 0.11 -0.04 3.22 3.35 2b4iA1 ASP 270 H -0.06 0.12 0.15 -0.55 8.40 8.07 2b4iA1 ASP 270 HA -0.03 0.22 0.97 -0.75 4.63 5.04 2b4iA1 ASP 270 HB2 0.01 -0.10 0.14 -0.04 2.71 2.73 2b4iA1 ASP 270 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 2b4iA1 ILE 271 H 0.01 0.62 0.14 -0.55 8.25 8.46 2b4iA1 ILE 271 HA 0.20 0.20 0.96 -0.75 4.18 4.79 2b4iA1 ILE 271 HB -0.41 0.03 -0.21 -0.04 1.89 1.26 2b4iA1 ILE 271 HG12 0.03 -0.01 -0.33 -0.04 1.49 1.14 2b4iA1 ILE 271 HG13 -0.20 -0.03 -0.28 -0.04 1.21 0.66 2b4iA1 ILE 271 HG23 0.28 -0.00 -0.44 -0.04 0.93 0.72 2b4iA1 ILE 271 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.58 2b4iA1 THR 272 H -0.09 0.22 0.01 -0.55 8.28 7.87 2b4iA1 THR 272 HA -0.16 0.16 0.87 -0.75 4.39 4.50 2b4iA1 THR 272 HB -1.56 -0.03 0.07 -0.04 4.32 2.76 2b4iA1 THR 272 HG23 -0.26 0.00 -0.22 -0.04 1.22 0.70 2b4iA1 ILE 273 H -0.08 0.78 0.18 -0.55 8.25 8.58 2b4iA1 ILE 273 HA 0.28 0.09 0.67 -0.75 4.18 4.47 2b4iA1 ILE 273 HB 0.04 0.02 0.12 -0.04 1.89 2.03 2b4iA1 ILE 273 HG12 -0.24 -0.00 -0.21 -0.04 1.49 1.00 2b4iA1 ILE 273 HG13 -0.25 -0.07 -0.25 -0.04 1.21 0.60 2b4iA1 ILE 273 HG23 0.26 0.01 -0.29 -0.04 0.93 0.86 2b4iA1 ILE 273 HD13 -0.48 -0.00 -0.20 -0.04 0.88 0.16 2b4iA1 ARG 274 H 0.13 0.24 0.10 -0.55 8.46 8.37 2b4iA1 ARG 274 HA -0.19 0.40 0.96 -0.75 4.34 4.75 2b4iA1 ARG 274 HB2 -1.71 -0.03 -0.02 -0.04 1.90 0.10 2b4iA1 ARG 274 HB3 -0.81 0.03 -0.12 -0.04 1.80 0.86 2b4iA1 ARG 274 HG2 -0.70 0.04 -0.21 -0.04 1.67 0.76 2b4iA1 ARG 274 HG3 -0.51 -0.07 -0.46 -0.04 1.67 0.59 2b4iA1 ARG 274 HD2 -0.88 -0.01 -0.14 -0.04 3.22 2.14 2b4iA1 ARG 274 HD3 -1.76 0.02 -0.14 -0.04 3.22 1.30 2b4iA1 PHE 275 H -0.38 0.61 0.28 -0.55 8.34 8.30 2b4iA1 PHE 275 HA -0.00 0.14 0.59 -0.75 4.62 4.59 2b4iA1 PHE 275 HB2 -0.04 -0.00 -0.00 -0.04 3.15 3.07 2b4iA1 PHE 275 HB3 0.04 0.03 -0.38 -0.04 3.06 2.71 2b4iA1 PHE 275 HD2 -0.21 0.02 -0.40 -0.04 7.28 6.64 2b4iA1 PHE 275 HE2 -0.43 -0.01 -0.33 -0.04 7.38 6.58 2b4iA1 PHE 275 HZ -0.38 -0.00 -0.27 -0.04 7.32 6.63 2b4iA1 LYS 276 H 0.12 0.33 0.12 -0.55 8.42 8.43 2b4iA1 LYS 276 HA -0.15 0.05 0.55 -0.75 4.32 4.01 2b4iA1 LYS 276 HB2 -0.04 0.07 0.05 -0.04 1.87 1.90 2b4iA1 LYS 276 HB3 -0.26 0.10 -0.13 -0.04 1.79 1.46 2b4iA1 LYS 276 HG2 -0.01 -0.16 -0.18 -0.04 1.46 1.07 2b4iA1 LYS 276 HG3 0.03 0.06 -0.20 -0.04 1.46 1.32 2b4iA1 LYS 276 HD2 -0.46 0.14 -0.02 -0.04 1.69 1.30 2b4iA1 LYS 276 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 2b4iA1 LYS 276 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 2b4iA1 LYS 276 HE3 -0.08 0.00 -0.02 -0.04 2.99 2.84 2b4iA1 PHE 277 H 0.32 0.11 0.03 -0.55 8.34 8.25 2b4iA1 PHE 277 HA 0.22 0.18 0.75 -0.75 4.62 5.02 2b4iA1 PHE 277 HB2 0.21 -0.05 -0.13 -0.04 3.15 3.14 2b4iA1 PHE 277 HB3 0.36 0.04 0.05 -0.04 3.06 3.46 2b4iA1 PHE 277 HD2 0.24 0.01 -0.18 -0.04 7.28 7.32 2b4iA1 PHE 277 HE2 -0.11 0.01 -0.16 -0.04 7.38 7.08 2b4iA1 PHE 277 HZ -0.02 -0.01 -0.18 -0.04 7.32 7.07 2b4iA1 ALA 278 H 0.37 0.31 0.25 -0.55 8.40 8.79 2b4iA1 ALA 278 HA 0.13 0.11 0.70 -0.75 4.34 4.53 2b4iA1 ALA 278 HB3 0.13 0.07 -0.08 -0.04 1.41 1.49 2b4iA1 SER 279 H 0.04 0.22 0.18 -0.55 8.46 8.36 2b4iA1 SER 279 HA -0.04 0.27 1.07 -0.75 4.49 5.04 2b4iA1 SER 279 HB2 -0.08 -0.06 -0.00 -0.04 3.95 3.76 2b4iA1 SER 279 HB3 -0.17 0.05 0.00 -0.04 3.93 3.77 2b4iA1 SER 280 H -0.03 0.74 0.26 -0.55 8.46 8.88 2b4iA1 SER 280 HA 0.02 0.15 0.87 -0.75 4.49 4.77 2b4iA1 SER 280 HB2 0.04 0.03 -0.08 -0.04 3.95 3.90 2b4iA1 SER 280 HB3 0.03 -0.06 0.10 -0.04 3.93 3.96 2b4iA1 ILE 281 H 0.02 0.25 0.08 -0.55 8.25 8.06 2b4iA1 ILE 281 HA 0.05 0.33 1.14 -0.75 4.18 4.95 2b4iA1 ILE 281 HB 0.05 -0.01 0.15 -0.04 1.89 2.04 2b4iA1 ILE 281 HG12 -0.18 -0.02 -0.02 -0.04 1.49 1.23 2b4iA1 ILE 281 HG13 -0.11 -0.10 -0.34 -0.04 1.21 0.62 2b4iA1 ILE 281 HG23 0.21 -0.01 -0.10 -0.04 0.93 1.00 2b4iA1 ILE 281 HD13 -0.50 0.04 0.02 -0.04 0.88 0.41 2b4iA1 VAL 282 H 0.13 0.72 0.34 -0.55 8.24 8.88 2b4iA1 VAL 282 HA 0.04 0.19 1.05 -0.75 4.13 4.66 2b4iA1 VAL 282 HB 0.06 -0.12 0.10 -0.04 2.12 2.12 2b4iA1 VAL 282 HG13 0.01 0.05 -0.03 -0.04 0.97 0.96 2b4iA1 VAL 282 HG23 0.04 0.02 -0.22 -0.04 0.95 0.76 2b4iA1 LYS 283 H -0.07 0.19 0.20 -0.55 8.42 8.18 2b4iA1 LYS 283 HA -0.36 0.00 1.01 -0.75 4.32 4.22 2b4iA1 LYS 283 HB2 -0.27 -0.05 0.15 -0.04 1.87 1.66 2b4iA1 LYS 283 HB3 -0.49 0.24 0.12 -0.04 1.79 1.62 2b4iA1 LYS 283 HG2 -2.23 -0.02 -0.03 -0.04 1.46 -0.86 2b4iA1 LYS 283 HG3 -0.40 -0.06 -0.05 -0.04 1.46 0.91 2b4iA1 LYS 283 HD2 -0.48 -0.01 -0.04 -0.04 1.69 1.12 2b4iA1 LYS 283 HD3 -0.40 -0.02 0.01 -0.04 1.68 1.22 2b4iA1 LYS 283 HE2 -0.73 0.04 -0.02 -0.04 2.99 2.24 2b4iA1 LYS 283 HE3 -2.24 -0.04 -0.21 -0.04 2.99 0.46 2b4iA1 SER 284 H -0.21 0.70 0.38 -0.55 8.46 8.78 2b4iA1 SER 284 HA -0.05 0.03 0.57 -0.75 4.49 4.30 2b4iA1 SER 284 HB2 -0.04 0.09 -0.00 -0.04 3.95 3.95 2b4iA1 SER 284 HB3 -0.02 -0.09 0.06 -0.04 3.93 3.85 2b4iA1 GLY 285 H -0.03 0.02 0.11 -0.55 8.43 7.98 2b4iA1 GLY 285 HA2 -0.06 0.17 0.45 -0.51 4.01 4.07 2b4iA1 GLY 285 HA3 -0.03 -0.05 0.40 -0.51 4.01 3.82 2b4iA1 GLY 286 H -0.02 0.08 0.14 -0.55 8.43 8.09 2b4iA1 GLY 286 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 2b4iA1 GLY 286 HA3 0.01 0.06 0.51 -0.51 4.01 4.08 2b4iA1 LEU 287 H 0.06 0.11 0.19 -0.55 8.37 8.18 2b4iA1 LEU 287 HA 0.05 0.07 0.38 -0.75 4.35 4.10 2b4iA1 LEU 287 HB2 0.26 0.06 0.08 -0.04 1.64 2.00 2b4iA1 LEU 287 HB3 0.33 0.05 -0.02 -0.04 1.64 1.96 2b4iA1 LEU 287 HG 0.07 -0.07 0.06 -0.04 1.64 1.67 2b4iA1 LEU 287 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.87 2b4iA1 LEU 287 HD23 0.08 0.01 0.02 -0.04 0.89 0.96 2b4iA1 GLY 288 H 0.03 0.03 -0.19 -0.55 8.43 7.75 2b4iA1 GLY 288 HA2 -0.22 0.10 0.23 -0.51 4.01 3.61 2b4iA1 GLY 288 HA3 -0.18 0.23 0.90 -0.51 4.01 4.46 2b4iA1 TYR 289 H 0.24 0.02 0.11 -0.55 8.29 8.11 2b4iA1 TYR 289 HA 0.26 0.23 0.83 -0.75 4.56 5.12 2b4iA1 TYR 289 HB2 0.12 0.19 -0.04 -0.04 3.06 3.29 2b4iA1 TYR 289 HB3 0.27 -0.03 -0.28 -0.04 2.98 2.90 2b4iA1 TYR 289 HD2 0.12 -0.06 -0.09 -0.04 7.15 7.08 2b4iA1 TYR 289 HE2 0.08 0.04 -0.03 -0.04 6.85 6.90 2b4iA1 LYS 290 H -0.00 0.04 0.00 -0.55 8.42 7.91 2b4iA1 LYS 290 HA 0.39 0.28 1.27 -0.75 4.32 5.51 2b4iA1 LYS 290 HB2 0.04 -0.07 0.06 -0.04 1.87 1.86 2b4iA1 LYS 290 HB3 0.09 0.03 0.01 -0.04 1.79 1.88 2b4iA1 LYS 290 HG2 0.15 0.15 -0.13 -0.04 1.46 1.59 2b4iA1 LYS 290 HG3 0.17 -0.11 -0.23 -0.04 1.46 1.25 2b4iA1 LYS 290 HD2 0.04 -0.10 -0.06 -0.04 1.69 1.53 2b4iA1 LYS 290 HD3 0.05 -0.03 -0.07 -0.04 1.68 1.58 2b4iA1 LYS 290 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.90 2b4iA1 LYS 290 HE3 0.02 -0.09 -0.20 -0.04 2.99 2.69 2b4iA1 TRP 291 H 0.49 1.03 0.52 -0.55 7.97 9.46 2b4iA1 TRP 291 HA 0.08 0.03 1.05 -0.75 4.62 5.03 2b4iA1 TRP 291 HB2 0.07 0.01 0.21 -0.04 3.23 3.48 2b4iA1 TRP 291 HB3 0.11 -0.02 -0.00 -0.04 3.23 3.28 2b4iA1 TRP 291 HD1 0.13 -0.01 -0.18 -0.04 7.22 7.12 2b4iA1 TRP 291 HE1 0.14 0.02 -0.09 -0.04 10.20 10.22 2b4iA1 TRP 291 HE3 0.23 0.02 -0.21 -0.04 7.59 7.59 2b4iA1 TRP 291 HZ2 0.00 -0.02 -0.06 -0.04 7.44 7.32 2b4iA1 TRP 291 HZ3 0.33 0.10 -0.25 -0.04 7.13 7.28 2b4iA1 TRP 291 HH2 -0.01 0.12 -0.45 -0.04 7.19 6.81 2b4iA1 SER 292 H 0.11 0.52 0.27 -0.55 8.46 8.81 2b4iA1 SER 292 HA 0.10 0.08 0.92 -0.75 4.49 4.84 2b4iA1 SER 292 HB2 0.05 -0.01 0.03 -0.04 3.95 3.98 2b4iA1 SER 292 HB3 0.03 -0.05 -0.06 -0.04 3.93 3.81 2b4iA1 GLU 293 H 0.18 0.38 0.21 -0.55 8.60 8.81 2b4iA1 GLU 293 HA 0.11 0.35 0.76 -0.75 4.29 4.76 2b4iA1 GLU 293 HB2 0.07 0.11 -0.19 -0.04 2.09 2.04 2b4iA1 GLU 293 HB3 0.07 -0.09 -0.04 -0.04 1.99 1.90 2b4iA1 GLU 293 HG2 0.05 0.05 -0.35 -0.04 2.34 2.05 2b4iA1 GLU 293 HG3 0.06 0.01 -0.08 -0.04 2.34 2.28 2b4iA1 ILE 294 H 0.10 0.56 0.27 -0.55 8.25 8.63 2b4iA1 ILE 294 HA -0.02 0.29 0.92 -0.75 4.18 4.61 2b4iA1 ILE 294 HB 0.05 -0.13 0.25 -0.04 1.89 2.03 2b4iA1 ILE 294 HG12 0.03 0.10 -0.04 -0.04 1.49 1.54 2b4iA1 ILE 294 HG13 0.12 -0.07 -0.33 -0.04 1.21 0.89 2b4iA1 ILE 294 HG23 -0.25 -0.02 -0.26 -0.04 0.93 0.37 2b4iA1 ILE 294 HD13 -0.09 -0.00 -0.10 -0.04 0.88 0.65 2b4iA1 SER 295 H -0.04 0.65 0.27 -0.55 8.46 8.79 2b4iA1 SER 295 HA -0.05 0.03 1.01 -0.75 4.49 4.72 2b4iA1 SER 295 HB2 0.09 0.05 0.08 -0.04 3.95 4.14 2b4iA1 SER 295 HB3 0.06 -0.02 -0.14 -0.04 3.93 3.79 2b4iA1 PHE 296 H 0.23 0.04 0.16 -0.55 8.34 8.21 2b4iA1 PHE 296 HA 0.06 0.29 0.71 -0.75 4.62 4.93 2b4iA1 PHE 296 HB2 0.08 -0.07 0.04 -0.04 3.15 3.16 2b4iA1 PHE 296 HB3 0.13 0.04 0.01 -0.04 3.06 3.21 2b4iA1 PHE 296 HD2 0.06 -0.01 -0.02 -0.04 7.28 7.26 2b4iA1 PHE 296 HE2 -0.33 -0.03 -0.27 -0.04 7.38 6.71 2b4iA1 PHE 296 HZ -0.24 0.20 -0.36 -0.04 7.32 6.88 2b4iA1 LYS 297 H 0.28 0.56 0.24 -0.55 8.42 8.94 2b4iA1 LYS 297 HA 0.16 0.10 0.55 -0.75 4.32 4.37 2b4iA1 LYS 297 HB2 0.10 0.02 0.06 -0.04 1.87 2.01 2b4iA1 LYS 297 HB3 0.10 0.02 -0.24 -0.04 1.79 1.62 2b4iA1 LYS 297 HG2 0.10 -0.10 -0.53 -0.04 1.46 0.89 2b4iA1 LYS 297 HG3 0.12 0.14 -0.31 -0.04 1.46 1.37 2b4iA1 LYS 297 HD2 0.07 0.01 -0.09 -0.04 1.69 1.64 2b4iA1 LYS 297 HD3 0.06 -0.04 -0.22 -0.04 1.68 1.43 2b4iA1 LYS 297 HE2 0.06 0.16 -0.10 -0.04 2.99 3.06 2b4iA1 LYS 297 HE3 0.07 0.00 -0.06 -0.04 2.99 2.97 2b4iA1 PRO 298 HA 0.15 0.41 0.67 -0.51 4.44 5.16 2b4iA1 PRO 298 HB2 0.10 -0.01 0.05 -0.04 2.28 2.38 2b4iA1 PRO 298 HB3 0.11 0.01 0.00 -0.04 2.02 2.10 2b4iA1 PRO 298 HG2 0.09 0.03 0.07 -0.04 2.03 2.17 2b4iA1 PRO 298 HG3 0.11 -0.00 0.10 -0.04 2.03 2.19 2b4iA1 PRO 298 HD2 0.10 0.10 0.19 -0.04 3.68 4.04 2b4iA1 PRO 298 HD3 0.12 0.11 0.18 -0.04 3.65 4.02 2b4iA1 ALA 299 H 0.14 0.47 0.42 -0.55 8.40 8.89 2b4iA1 ALA 299 HA 0.12 0.13 0.90 -0.75 4.34 4.74 2b4iA1 ALA 299 HB3 0.14 0.08 -0.17 -0.04 1.41 1.42 2b4iA1 ASN 300 H 0.11 0.15 0.17 -0.55 8.53 8.41 2b4iA1 ASN 300 HA 0.09 0.34 1.10 -0.75 4.76 5.53 2b4iA1 ASN 300 HB2 -0.03 -0.01 0.10 -0.04 2.88 2.90 2b4iA1 ASN 300 HB3 0.15 -0.03 0.03 -0.04 2.79 2.90 2b4iA1 ASN 300 HD21 0.09 0.01 0.03 -0.04 7.03 7.11 2b4iA1 ASN 300 HD22 0.11 0.01 0.01 -0.04 7.74 7.83 2b4iA1 TYR 301 H -0.12 0.47 0.30 -0.55 8.29 8.38 2b4iA1 TYR 301 HA -0.01 0.10 0.66 -0.75 4.56 4.56 2b4iA1 TYR 301 HB2 0.02 0.03 -0.22 -0.04 3.06 2.86 2b4iA1 TYR 301 HB3 0.04 0.03 0.07 -0.04 2.98 3.07 2b4iA1 TYR 301 HD2 -0.17 0.07 -0.12 -0.04 7.15 6.88 2b4iA1 TYR 301 HE2 -0.38 -0.05 -0.09 -0.04 6.85 6.28 2b4iA1 GLN 302 H -0.27 0.20 0.18 -0.55 8.47 8.03 2b4iA1 GLN 302 HA -0.13 0.29 1.07 -0.75 4.36 4.83 2b4iA1 GLN 302 HB2 -0.05 -0.06 0.07 -0.04 2.15 2.07 2b4iA1 GLN 302 HB3 -0.08 -0.01 0.15 -0.04 2.02 2.04 2b4iA1 GLN 302 HG2 -0.01 -0.03 -0.06 -0.04 2.40 2.26 2b4iA1 GLN 302 HG3 -0.00 0.16 0.12 -0.04 2.39 2.63 2b4iA1 GLN 302 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.90 2b4iA1 GLN 302 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 2b4iA1 TYR 303 H -0.24 0.68 0.44 -0.55 8.29 8.61 2b4iA1 TYR 303 HA -0.17 0.10 0.63 -0.75 4.56 4.36 2b4iA1 TYR 303 HB2 -0.10 -0.02 0.14 -0.04 3.06 3.05 2b4iA1 TYR 303 HB3 -0.64 0.10 -0.20 -0.04 2.98 2.20 2b4iA1 TYR 303 HD2 -0.16 0.02 -0.34 -0.04 7.15 6.63 2b4iA1 TYR 303 HE2 -0.05 0.06 -0.11 -0.04 6.85 6.72 2b4iA1 THR 304 H 0.17 0.26 0.26 -0.55 8.28 8.41 2b4iA1 THR 304 HA -0.05 0.35 1.14 -0.75 4.39 5.08 2b4iA1 THR 304 HB -0.01 0.02 0.10 -0.04 4.32 4.39 2b4iA1 THR 304 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.00 2b4iA1 TYR 305 H -0.09 0.54 0.41 -0.55 8.29 8.60 2b4iA1 TYR 305 HA 0.05 0.10 0.55 -0.75 4.56 4.51 2b4iA1 TYR 305 HB2 0.08 -0.02 0.13 -0.04 3.06 3.20 2b4iA1 TYR 305 HB3 0.15 0.12 -0.12 -0.04 2.98 3.09 2b4iA1 TYR 305 HD2 0.03 0.04 -0.24 -0.04 7.15 6.94 2b4iA1 TYR 305 HE2 0.04 0.03 -0.13 -0.04 6.85 6.74 2b4iA1 THR 306 H 0.17 0.16 0.16 -0.55 8.28 8.23 2b4iA1 THR 306 HA -0.09 0.38 1.08 -0.75 4.39 5.00 2b4iA1 THR 306 HB 0.06 -0.02 0.09 -0.04 4.32 4.40 2b4iA1 THR 306 HG23 0.00 0.00 -0.25 -0.04 1.22 0.93 2b4iA1 ARG 307 H -0.09 0.72 0.26 -0.55 8.46 8.79 2b4iA1 ARG 307 HA 0.02 0.11 0.80 -0.75 4.34 4.52 2b4iA1 ARG 307 HB2 -0.12 0.03 -0.16 -0.04 1.90 1.61 2b4iA1 ARG 307 HB3 -0.12 0.01 0.07 -0.04 1.80 1.72 2b4iA1 ARG 307 HG2 -0.02 -0.02 -0.09 -0.04 1.67 1.51 2b4iA1 ARG 307 HG3 0.04 -0.02 0.07 -0.04 1.67 1.71 2b4iA1 ARG 307 HD2 0.03 -0.08 0.10 -0.04 3.22 3.23 2b4iA1 ARG 307 HD3 0.10 0.08 0.01 -0.04 3.22 3.38 2b4iA1 ASP 308 H 0.01 0.18 0.13 -0.55 8.40 8.17 2b4iA1 ASP 308 HA -0.00 0.05 0.36 -0.75 4.63 4.28 2b4iA1 ASP 308 HB2 -0.02 0.14 -0.07 -0.04 2.71 2.72 2b4iA1 ASP 308 HB3 -0.01 0.05 0.25 -0.04 2.70 2.95 2b4iA1 GLY 309 H -0.00 0.04 -0.24 -0.55 8.43 7.69 2b4iA1 GLY 309 HA2 -0.00 -0.01 0.24 -0.51 4.01 3.73 2b4iA1 GLY 309 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 2b4iA1 GLU 310 H -0.04 0.44 -0.56 -0.55 8.60 7.90 2b4iA1 GLU 310 HA -0.03 0.20 0.99 -0.75 4.29 4.70 2b4iA1 GLU 310 HB2 -0.06 0.06 0.02 -0.04 2.09 2.08 2b4iA1 GLU 310 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.94 2b4iA1 GLU 310 HG2 -0.02 0.02 -0.10 -0.04 2.34 2.19 2b4iA1 GLU 310 HG3 -0.03 0.18 -0.05 -0.04 2.34 2.41 2b4iA1 GLU 311 H -0.05 0.16 0.15 -0.55 8.60 8.31 2b4iA1 GLU 311 HA -0.09 0.16 0.78 -0.75 4.29 4.38 2b4iA1 GLU 311 HB2 -0.03 0.00 0.04 -0.04 2.09 2.06 2b4iA1 GLU 311 HB3 -0.05 -0.01 0.12 -0.04 1.99 2.01 2b4iA1 GLU 311 HG2 -0.07 0.04 -0.34 -0.04 2.34 1.93 2b4iA1 GLU 311 HG3 -0.04 -0.01 -0.04 -0.04 2.34 2.21 2b4iA1 VAL 312 H -0.27 0.74 0.44 -0.55 8.24 8.61 2b4iA1 VAL 312 HA -0.22 0.12 0.89 -0.75 4.13 4.16 2b4iA1 VAL 312 HB -1.00 0.03 0.10 -0.04 2.12 1.21 2b4iA1 VAL 312 HG13 -0.32 -0.02 -0.15 -0.04 0.97 0.44 2b4iA1 VAL 312 HG23 -0.32 0.01 -0.09 -0.04 0.95 0.51 2b4iA1 THR 313 H -0.21 0.12 0.24 -0.55 8.28 7.88 2b4iA1 THR 313 HA -0.14 0.33 1.13 -0.75 4.39 4.96 2b4iA1 THR 313 HB -0.00 -0.09 0.18 -0.04 4.32 4.37 2b4iA1 THR 313 HG23 0.05 0.02 -0.03 -0.04 1.22 1.22 2b4iA1 ALA 314 H -0.38 0.80 0.41 -0.55 8.40 8.69 2b4iA1 ALA 314 HA -0.26 0.18 1.20 -0.75 4.34 4.70 2b4iA1 ALA 314 HB3 -0.58 -0.01 0.01 -0.04 1.41 0.79 2b4iA1 HIS 315 H 0.08 0.65 0.39 -0.55 8.41 8.98 2b4iA1 HIS 315 HA 0.06 0.29 1.08 -0.75 4.63 5.31 2b4iA1 HIS 315 HB2 0.02 -0.04 -0.12 -0.04 3.26 3.08 2b4iA1 HIS 315 HB3 0.02 -0.05 0.06 -0.04 3.20 3.20 2b4iA1 HIS 315 HD2 -0.07 -0.03 -0.04 -0.04 6.97 6.78 2b4iA1 HIS 315 HE1 0.02 -0.01 -0.16 -0.04 7.75 7.55 2b4iA1 THR 316 H -0.05 0.54 0.41 -0.55 8.28 8.62 2b4iA1 THR 316 HA 0.24 0.35 1.12 -0.75 4.39 5.34 2b4iA1 THR 316 HB 0.27 -0.05 0.10 -0.04 4.32 4.60 2b4iA1 THR 316 HG23 0.47 -0.04 -0.05 -0.04 1.22 1.55 2b4iA1 THR 317 H 0.19 0.39 0.28 -0.55 8.28 8.59 2b4iA1 THR 317 HA 0.15 0.32 0.91 -0.75 4.39 5.01 2b4iA1 THR 317 HB 0.13 -0.09 0.07 -0.04 4.32 4.39 2b4iA1 THR 317 HG23 0.13 0.00 -0.22 -0.04 1.22 1.09 2b4iA1 CYS 318 H 0.13 0.73 0.39 -0.55 8.50 9.20 2b4iA1 CYS 318 HA 0.05 0.34 1.11 -0.75 4.58 5.33 2b4iA1 CYS 318 HB2 0.08 -0.13 0.06 -0.04 2.97 2.94 2b4iA1 CYS 318 HB3 0.09 0.20 0.34 -0.04 2.97 3.55 2b4iA1 SER 319 H 0.14 0.67 0.40 -0.55 8.46 9.12 2b4iA1 SER 319 HA 0.17 0.11 0.78 -0.75 4.49 4.80 2b4iA1 SER 319 HB2 0.12 0.04 0.05 -0.04 3.95 4.12 2b4iA1 SER 319 HB3 0.11 -0.00 -0.13 -0.04 3.93 3.86 2b4iA1 VAL 320 H 0.16 0.21 0.16 -0.55 8.24 8.22 2b4iA1 VAL 320 HA 0.19 0.29 1.10 -0.75 4.13 4.96 2b4iA1 VAL 320 HB -0.13 0.07 0.09 -0.04 2.12 2.11 2b4iA1 VAL 320 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 2b4iA1 VAL 320 HG23 -0.14 -0.03 -0.20 -0.04 0.95 0.54 2b4iA1 ASN 321 H 0.15 0.70 0.39 -0.55 8.53 9.23 2b4iA1 ASN 321 HA 0.12 0.09 0.66 -0.75 4.76 4.87 2b4iA1 ASN 321 HB2 0.24 0.07 -0.18 -0.04 2.88 2.97 2b4iA1 ASN 321 HB3 0.38 0.02 -0.03 -0.04 2.79 3.12 2b4iA1 ASN 321 HD21 0.08 0.01 0.06 -0.04 7.03 7.14 2b4iA1 ASN 321 HD22 0.09 0.07 0.09 -0.04 7.74 7.95 2b4iA1 GLY 322 H 0.10 0.16 0.19 -0.55 8.43 8.33 2b4iA1 GLY 322 HA2 0.06 0.06 0.38 -0.51 4.01 4.00 2b4iA1 GLY 322 HA3 0.04 0.21 0.60 -0.51 4.01 4.36 2b4iA1 MET 323 H 0.07 -0.04 -0.17 -0.55 8.47 7.78 2b4iA1 MET 323 HA 0.06 0.08 0.31 -0.75 4.52 4.22 2b4iA1 MET 323 HB2 0.12 -0.00 -0.07 -0.04 2.15 2.15 2b4iA1 MET 323 HB3 0.18 -0.04 -0.07 -0.04 2.03 2.06 2b4iA1 MET 323 HG2 0.24 -0.03 -0.09 -0.04 2.63 2.72 2b4iA1 MET 323 HG3 -0.01 0.03 -0.19 -0.04 2.56 2.35 2b4iA1 MET 323 HE3 0.11 0.01 -0.02 -0.04 2.10 2.16 2b4iA1 ASN 324 H 0.15 0.50 0.31 -0.55 8.53 8.95 2b4iA1 ASN 324 HA 0.08 0.14 0.90 -0.75 4.76 5.13 2b4iA1 ASN 324 HB2 0.33 0.04 0.16 -0.04 2.88 3.36 2b4iA1 ASN 324 HB3 0.20 0.02 -0.01 -0.04 2.79 2.97 2b4iA1 ASN 324 HD21 0.07 -0.12 -0.03 -0.04 7.03 6.92 2b4iA1 ASN 324 HD22 0.13 0.21 0.09 -0.04 7.74 8.12 2b4iA1 ASP 325 H 0.02 0.15 0.13 -0.55 8.40 8.15 2b4iA1 ASP 325 HA 0.06 0.16 0.73 -0.75 4.63 4.82 2b4iA1 ASP 325 HB2 -0.03 -0.03 0.15 -0.04 2.71 2.76 2b4iA1 ASP 325 HB3 -0.03 0.08 -0.03 -0.04 2.70 2.69 2b4iA1 PHE 326 H -0.08 0.67 0.41 -0.55 8.34 8.79 2b4iA1 PHE 326 HA -0.19 0.17 0.85 -0.75 4.62 4.69 2b4iA1 PHE 326 HB2 -1.45 0.05 -0.01 -0.04 3.15 1.70 2b4iA1 PHE 326 HB3 -0.60 -0.03 0.04 -0.04 3.06 2.43 2b4iA1 PHE 326 HD2 -0.03 0.04 -0.25 -0.04 7.28 7.00 2b4iA1 PHE 326 HE2 0.06 -0.03 -0.11 -0.04 7.38 7.26 2b4iA1 PHE 326 HZ 0.09 -0.01 -0.07 -0.04 7.32 7.29 2b4iA1 ASN 327 H 0.06 0.32 0.20 -0.55 8.53 8.56 2b4iA1 ASN 327 HA 0.21 0.06 0.37 -0.75 4.76 4.64 2b4iA1 ASN 327 HB2 0.05 0.19 0.06 -0.04 2.88 3.13 2b4iA1 ASN 327 HB3 0.00 0.07 -0.32 -0.04 2.79 2.50 2b4iA1 ASN 327 HD21 -0.04 -0.02 -0.07 -0.04 7.03 6.85 2b4iA1 ASN 327 HD22 -0.05 -0.08 -0.09 -0.04 7.74 7.47 2b4iA1 PHE 328 H 0.16 0.80 0.26 -0.55 8.34 9.01 2b4iA1 PHE 328 HA 0.04 0.15 0.80 -0.75 4.62 4.85 2b4iA1 PHE 328 HB2 0.03 0.02 -0.08 -0.04 3.15 3.08 2b4iA1 PHE 328 HB3 -0.28 -0.13 0.10 -0.04 3.06 2.71 2b4iA1 PHE 328 HD2 -0.25 -0.02 -0.15 -0.04 7.28 6.83 2b4iA1 PHE 328 HE2 0.11 -0.04 -0.02 -0.04 7.38 7.38 2b4iA1 PHE 328 HZ 0.10 0.01 0.02 -0.04 7.32 7.41 2b4iA1 ASN 329 H -0.69 0.21 0.04 -0.55 8.53 7.55 2b4iA1 ASN 329 HA -0.24 0.20 1.00 -0.75 4.76 4.96 2b4iA1 ASN 329 HB2 -0.15 0.05 -0.08 -0.04 2.88 2.66 2b4iA1 ASN 329 HB3 -0.23 -0.00 0.15 -0.04 2.79 2.67 2b4iA1 ASN 329 HD21 -0.07 -0.03 -0.09 -0.04 7.03 6.80 2b4iA1 ASN 329 HD22 -0.09 0.01 -0.03 -0.04 7.74 7.59 2b4iA1 GLY 330 H -0.19 0.55 0.20 -0.55 8.43 8.45 2b4iA1 GLY 330 HA2 -0.18 0.04 0.66 -0.51 4.01 4.01 2b4iA1 GLY 330 HA3 0.15 0.13 0.39 -0.51 4.01 4.17 2b4iA1 GLY 331 H -0.09 0.07 -0.28 -0.55 8.43 7.58 2b4iA1 GLY 331 HA2 -0.04 0.02 0.25 -0.51 4.01 3.73 2b4iA1 GLY 331 HA3 -0.01 0.15 0.78 -0.51 4.01 4.42 2b4iA1 SER 332 H -0.02 0.12 0.11 -0.55 8.46 8.12 2b4iA1 SER 332 HA -0.01 0.25 0.69 -0.75 4.49 4.66 2b4iA1 SER 332 HB2 -0.01 0.03 0.12 -0.04 3.95 4.04 2b4iA1 SER 332 HB3 -0.02 -0.00 0.03 -0.04 3.93 3.90 2b4iA1 LEU 333 H -0.02 0.02 -0.21 -0.55 8.37 7.61 2b4iA1 LEU 333 HA -0.02 0.17 0.53 -0.75 4.35 4.28 2b4iA1 LEU 333 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 2b4iA1 LEU 333 HB3 -0.04 0.02 0.08 -0.04 1.64 1.65 2b4iA1 LEU 333 HG -0.02 -0.07 0.03 -0.04 1.64 1.54 2b4iA1 LEU 333 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 2b4iA1 LEU 333 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 2b4iA1 PRO 334 HA -0.00 0.11 0.40 -0.51 4.44 4.44 2b4iA1 PRO 334 HB2 -0.04 0.02 0.05 -0.04 2.28 2.28 2b4iA1 PRO 334 HB3 0.01 -0.04 0.13 -0.04 2.02 2.08 2b4iA1 PRO 334 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 2b4iA1 PRO 334 HG3 -0.01 0.07 0.11 -0.04 2.03 2.17 2b4iA1 PRO 334 HD2 -0.03 0.07 0.21 -0.04 3.68 3.88 2b4iA1 PRO 334 HD3 -0.02 0.19 0.25 -0.04 3.65 4.03 2b4iA1 THR 335 H -0.17 0.02 -0.41 -0.55 8.28 7.16 2b4iA1 THR 335 HA -1.40 0.17 0.60 -0.75 4.39 3.01 2b4iA1 THR 335 HB -0.54 0.05 0.08 -0.04 4.32 3.87 2b4iA1 THR 335 HG23 -0.27 -0.01 -0.07 -0.04 1.22 0.83 2b4iA1 ASP 336 H -0.08 0.52 -0.47 -0.55 8.40 7.82 2b4iA1 ASP 336 HA 0.06 0.07 0.58 -0.75 4.63 4.58 2b4iA1 ASP 336 HB2 0.01 0.20 -0.22 -0.04 2.71 2.66 2b4iA1 ASP 336 HB3 0.05 0.01 -0.55 -0.04 2.70 2.17 2b4iA1 PHE 337 H 0.37 0.10 0.16 -0.55 8.34 8.42 2b4iA1 PHE 337 HA 0.32 0.32 0.50 -0.75 4.62 5.01 2b4iA1 PHE 337 HB2 0.23 0.07 0.17 -0.04 3.15 3.58 2b4iA1 PHE 337 HB3 0.25 -0.08 0.17 -0.04 3.06 3.35 2b4iA1 PHE 337 HD2 0.09 0.13 0.03 -0.04 7.28 7.49 2b4iA1 PHE 337 HE2 -0.80 -0.03 -0.12 -0.04 7.38 6.40 2b4iA1 PHE 337 HZ -1.73 -0.05 -0.13 -0.04 7.32 5.37 2b4iA1 VAL 338 H 0.10 0.49 0.34 -0.55 8.24 8.62 2b4iA1 VAL 338 HA -0.20 0.10 0.84 -0.75 4.13 4.12 2b4iA1 VAL 338 HB 0.07 -0.05 0.07 -0.04 2.12 2.17 2b4iA1 VAL 338 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.74 2b4iA1 VAL 338 HG23 -0.01 -0.03 -0.27 -0.04 0.95 0.61 2b4iA1 ILE 339 H -0.15 0.40 0.25 -0.55 8.25 8.20 2b4iA1 ILE 339 HA 0.11 0.24 0.98 -0.75 4.18 4.76 2b4iA1 ILE 339 HB 0.05 -0.10 0.05 -0.04 1.89 1.84 2b4iA1 ILE 339 HG12 -0.46 0.07 -0.09 -0.04 1.49 0.97 2b4iA1 ILE 339 HG13 -0.84 -0.07 -0.22 -0.04 1.21 0.05 2b4iA1 ILE 339 HG23 0.12 -0.02 -0.23 -0.04 0.93 0.75 2b4iA1 ILE 339 HD13 -0.80 0.00 -0.13 -0.04 0.88 -0.09 2b4iA1 SER 340 H 0.12 0.75 0.21 -0.55 8.46 8.99 2b4iA1 SER 340 HA 0.04 0.02 0.46 -0.75 4.49 4.25 2b4iA1 SER 340 HB2 0.07 0.19 0.28 -0.04 3.95 4.45 2b4iA1 SER 340 HB3 0.04 -0.04 0.07 -0.04 3.93 3.96 2b4iA1 ARG 341 H 0.13 0.10 -0.26 -0.55 8.46 7.89 2b4iA1 ARG 341 HA 0.06 0.35 0.65 -0.75 4.34 4.65 2b4iA1 ARG 341 HB2 0.04 0.10 -0.20 -0.04 1.90 1.80 2b4iA1 ARG 341 HB3 0.07 -0.01 0.08 -0.04 1.80 1.90 2b4iA1 ARG 341 HG2 0.05 -0.07 -0.24 -0.04 1.67 1.38 2b4iA1 ARG 341 HG3 0.02 0.05 0.04 -0.04 1.67 1.74 2b4iA1 ARG 341 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 2b4iA1 ARG 341 HD3 0.03 0.03 -0.04 -0.04 3.22 3.20 2b4iA1 TYR 342 H -0.03 0.72 0.25 -0.55 8.29 8.68 2b4iA1 TYR 342 HA 0.00 0.26 0.92 -0.75 4.56 4.99 2b4iA1 TYR 342 HB2 -0.08 -0.00 0.08 -0.04 3.06 3.01 2b4iA1 TYR 342 HB3 -0.00 -0.02 -0.15 -0.04 2.98 2.76 2b4iA1 TYR 342 HD2 -0.07 0.02 -0.32 -0.04 7.15 6.74 2b4iA1 TYR 342 HE2 -0.09 0.01 -0.32 -0.04 6.85 6.42 2b4iA1 GLU 343 H 0.06 0.56 0.35 -0.55 8.60 9.03 2b4iA1 GLU 343 HA 0.12 0.38 0.92 -0.75 4.29 4.95 2b4iA1 GLU 343 HB2 0.15 -0.09 0.15 -0.04 2.09 2.25 2b4iA1 GLU 343 HB3 0.28 -0.05 0.00 -0.04 1.99 2.19 2b4iA1 GLU 343 HG2 0.11 0.05 -0.16 -0.04 2.34 2.30 2b4iA1 GLU 343 HG3 0.09 0.11 0.05 -0.04 2.34 2.54 2b4iA1 VAL 344 H 0.18 0.40 0.30 -0.55 8.24 8.57 2b4iA1 VAL 344 HA 0.08 0.28 0.71 -0.75 4.13 4.45 2b4iA1 VAL 344 HB 0.07 0.01 -0.02 -0.04 2.12 2.14 2b4iA1 VAL 344 HG13 0.01 0.00 -0.43 -0.04 0.97 0.51 2b4iA1 VAL 344 HG23 -0.43 -0.00 -0.40 -0.04 0.95 0.08 2b4iA1 ILE 345 H 0.09 0.59 0.19 -0.55 8.25 8.56 2b4iA1 ILE 345 HA 0.01 0.13 0.87 -0.75 4.18 4.44 2b4iA1 ILE 345 HB -0.10 0.07 -0.07 -0.04 1.89 1.75 2b4iA1 ILE 345 HG12 -0.10 0.17 0.11 -0.04 1.49 1.63 2b4iA1 ILE 345 HG13 -0.08 -0.06 -0.05 -0.04 1.21 0.97 2b4iA1 ILE 345 HG23 -0.40 -0.00 -0.15 -0.04 0.93 0.34 2b4iA1 ILE 345 HD13 -0.39 0.01 -0.15 -0.04 0.88 0.31 2b4iA1 LYS 346 H 0.02 0.20 0.12 -0.55 8.42 8.20 2b4iA1 LYS 346 HA 0.06 0.18 0.74 -0.75 4.32 4.55 2b4iA1 LYS 346 HB2 0.07 -0.04 0.06 -0.04 1.87 1.93 2b4iA1 LYS 346 HB3 0.09 -0.06 0.17 -0.04 1.79 1.95 2b4iA1 LYS 346 HG2 0.15 0.15 -0.14 -0.04 1.46 1.58 2b4iA1 LYS 346 HG3 0.13 -0.07 -0.64 -0.04 1.46 0.84 2b4iA1 LYS 346 HD2 0.35 0.02 -0.09 -0.04 1.69 1.93 2b4iA1 LYS 346 HD3 0.19 -0.02 -0.04 -0.04 1.68 1.77 2b4iA1 LYS 346 HE2 0.14 -0.10 0.03 -0.04 2.99 3.02 2b4iA1 LYS 346 HE3 0.20 0.26 0.07 -0.04 2.99 3.48 2b4iA1 GLU 347 H 0.03 0.16 0.14 -0.55 8.60 8.39 2b4iA1 GLU 347 HA -0.02 0.31 0.48 -0.75 4.29 4.31 2b4iA1 GLU 347 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.16 2b4iA1 GLU 347 HB3 -0.02 0.09 0.25 -0.04 1.99 2.28 2b4iA1 GLU 347 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 2b4iA1 GLU 347 HG3 0.02 -0.05 0.14 -0.04 2.34 2.41 2b4iA1 ASN 348 H -0.02 -0.05 -0.41 -0.55 8.53 7.51 2b4iA1 ASN 348 HA -0.11 0.19 0.76 -0.75 4.76 4.85 2b4iA1 ASN 348 HB2 -0.03 0.01 0.17 -0.04 2.88 2.99 2b4iA1 ASN 348 HB3 -0.02 -0.05 0.04 -0.04 2.79 2.73 2b4iA1 ASN 348 HD21 0.03 0.02 -0.06 -0.04 7.03 6.98 2b4iA1 ASN 348 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 2b4iA1 SER 349 H -0.10 0.42 -0.24 -0.55 8.46 7.99 2b4iA1 SER 349 HA -0.06 0.19 0.99 -0.75 4.49 4.86 2b4iA1 SER 349 HB2 -0.05 0.05 0.03 -0.04 3.95 3.94 2b4iA1 SER 349 HB3 -0.04 0.08 0.05 -0.04 3.93 3.97 2b4iA1 TYR 350 H 0.07 0.55 0.29 -0.55 8.29 8.65 2b4iA1 TYR 350 HA -0.10 0.33 0.97 -0.75 4.56 5.01 2b4iA1 TYR 350 HB2 -0.02 -0.11 -0.02 -0.04 3.06 2.87 2b4iA1 TYR 350 HB3 -0.70 0.00 -0.14 -0.04 2.98 2.10 2b4iA1 TYR 350 HD2 -0.02 0.12 -0.10 -0.04 7.15 7.11 2b4iA1 TYR 350 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.71 2b4iA1 VAL 351 H 0.03 0.54 0.25 -0.55 8.24 8.51 2b4iA1 VAL 351 HA 0.06 0.17 1.02 -0.75 4.13 4.63 2b4iA1 VAL 351 HB 0.04 -0.01 0.03 -0.04 2.12 2.14 2b4iA1 VAL 351 HG13 -0.06 0.00 -0.22 -0.04 0.97 0.65 2b4iA1 VAL 351 HG23 0.13 -0.01 -0.19 -0.04 0.95 0.83 2b4iA1 TYR 352 H 0.22 0.89 0.37 -0.55 8.29 9.22 2b4iA1 TYR 352 HA 0.11 0.35 1.09 -0.75 4.56 5.35 2b4iA1 TYR 352 HB2 0.04 -0.08 -0.01 -0.04 3.06 2.97 2b4iA1 TYR 352 HB3 0.02 -0.01 -0.13 -0.04 2.98 2.82 2b4iA1 TYR 352 HD2 -0.00 0.04 -0.32 -0.04 7.15 6.82 2b4iA1 TYR 352 HE2 -0.06 -0.01 -0.20 -0.04 6.85 6.54 2b4iA1 VAL 353 H 0.24 0.62 0.20 -0.55 8.24 8.75 2b4iA1 VAL 353 HA 0.06 0.28 1.05 -0.75 4.13 4.76 2b4iA1 VAL 353 HB 0.19 -0.04 0.02 -0.04 2.12 2.25 2b4iA1 VAL 353 HG13 0.07 0.01 -0.26 -0.04 0.97 0.75 2b4iA1 VAL 353 HG23 -0.77 0.00 -0.33 -0.04 0.95 -0.19 2b4iA1 ASP 354 H 0.15 0.67 0.30 -0.55 8.40 8.97 2b4iA1 ASP 354 HA 0.13 0.20 0.83 -0.75 4.63 5.04 2b4iA1 ASP 354 HB2 0.13 -0.09 0.09 -0.04 2.71 2.80 2b4iA1 ASP 354 HB3 0.08 0.00 -0.13 -0.04 2.70 2.61 2b4iA1 TYR 355 H 0.25 0.55 0.35 -0.55 8.29 8.89 2b4iA1 TYR 355 HA 0.20 0.29 1.06 -0.75 4.56 5.36 2b4iA1 TYR 355 HB2 0.31 0.02 -0.19 -0.04 3.06 3.17 2b4iA1 TYR 355 HB3 0.45 -0.01 0.03 -0.04 2.98 3.41 2b4iA1 TYR 355 HD2 0.19 -0.01 -0.24 -0.04 7.15 7.04 2b4iA1 TYR 355 HE2 0.16 0.03 -0.18 -0.04 6.85 6.82 2b4iA1 TRP 356 H -0.52 0.52 0.34 -0.55 7.97 7.77 2b4iA1 TRP 356 HA -1.30 0.14 0.80 -0.75 4.62 3.51 2b4iA1 TRP 356 HB2 -0.29 0.08 -0.17 -0.04 3.23 2.81 2b4iA1 TRP 356 HB3 -0.31 0.00 0.05 -0.04 3.23 2.93 2b4iA1 TRP 356 HD1 -0.09 0.45 0.11 -0.04 7.22 7.66 2b4iA1 TRP 356 HE1 -0.05 -0.00 -0.03 -0.04 10.20 10.07 2b4iA1 TRP 356 HE3 -0.26 -0.16 -0.21 -0.04 7.59 6.92 2b4iA1 TRP 356 HZ2 -0.09 0.01 -0.11 -0.04 7.44 7.22 2b4iA1 TRP 356 HZ3 -0.15 -0.02 -0.27 -0.04 7.13 6.65 2b4iA1 TRP 356 HH2 -0.10 -0.02 -0.09 -0.04 7.19 6.94 2b4iA1 ASP 357 H -2.37 0.30 0.25 -0.55 8.40 6.04 2b4iA1 ASP 357 HA -1.14 0.29 0.84 -0.75 4.63 3.87 2b4iA1 ASP 357 HB2 -0.39 0.02 0.09 -0.04 2.71 2.39 2b4iA1 ASP 357 HB3 -0.43 0.04 -0.07 -0.04 2.70 2.21 2b4iA1 ASP 358 H -0.73 0.42 0.31 -0.55 8.40 7.84 2b4iA1 ASP 358 HA -0.68 0.18 0.55 -0.75 4.63 3.92 2b4iA1 ASP 358 HB2 -0.03 0.02 0.21 -0.04 2.71 2.87 2b4iA1 ASP 358 HB3 -0.05 0.02 0.16 -0.04 2.70 2.79 2b4iA1 SER 359 H -0.26 -0.00 -0.51 -0.55 8.46 7.14 2b4iA1 SER 359 HA -0.09 0.15 0.51 -0.75 4.49 4.31 2b4iA1 SER 359 HB2 -0.05 -0.03 0.10 -0.04 3.95 3.93 2b4iA1 SER 359 HB3 -0.06 0.03 0.04 -0.04 3.93 3.89 2b4iA1 GLN 360 H -0.07 0.14 0.13 -0.55 8.47 8.12 2b4iA1 GLN 360 HA -0.07 0.13 0.36 -0.75 4.36 4.02 2b4iA1 GLN 360 HB2 -0.01 0.02 0.12 -0.04 2.15 2.23 2b4iA1 GLN 360 HB3 -0.05 -0.03 0.03 -0.04 2.02 1.93 2b4iA1 GLN 360 HG2 0.14 0.01 -0.05 -0.04 2.40 2.47 2b4iA1 GLN 360 HG3 -0.01 0.04 -0.16 -0.04 2.39 2.22 2b4iA1 GLN 360 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2b4iA1 GLN 360 HE22 0.06 0.05 0.01 -0.04 7.69 7.76 2b4iA1 ALA 361 H -0.32 0.01 -0.27 -0.55 8.40 7.27 2b4iA1 ALA 361 HA -1.85 0.11 0.30 -0.75 4.34 2.16 2b4iA1 ALA 361 HB3 -0.38 -0.00 -0.07 -0.04 1.41 0.92 2b4iA1 PHE 362 H -0.12 0.25 -0.36 -0.55 8.34 7.56 2b4iA1 PHE 362 HA -0.05 0.13 0.58 -0.75 4.62 4.54 2b4iA1 PHE 362 HB2 -0.38 0.19 0.13 -0.04 3.15 3.06 2b4iA1 PHE 362 HB3 0.03 0.12 0.25 -0.04 3.06 3.43 2b4iA1 PHE 362 HD2 -0.13 0.15 0.05 -0.04 7.28 7.31 2b4iA1 PHE 362 HE2 0.13 -0.01 -0.07 -0.04 7.38 7.39 2b4iA1 PHE 362 HZ 0.47 -0.01 -0.18 -0.04 7.32 7.56 2b4iA1 ARG 363 H -0.10 0.43 -0.43 -0.55 8.46 7.81 2b4iA1 ARG 363 HA 0.09 -0.04 0.52 -0.75 4.34 4.17 2b4iA1 ARG 363 HB2 -0.03 0.29 0.19 -0.04 1.90 2.31 2b4iA1 ARG 363 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.74 2b4iA1 ARG 363 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 2b4iA1 ARG 363 HG3 -0.00 -0.08 0.05 -0.04 1.67 1.60 2b4iA1 ARG 363 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 2b4iA1 ARG 363 HD3 0.09 -0.03 -0.00 -0.04 3.22 3.24 2b4iA1 ASN 364 H 0.07 0.11 0.20 -0.55 8.53 8.36 2b4iA1 ASN 364 HA 0.05 0.00 0.31 -0.75 4.76 4.37 2b4iA1 ASN 364 HB2 0.09 0.16 -0.19 -0.04 2.88 2.90 2b4iA1 ASN 364 HB3 0.12 -0.03 0.25 -0.04 2.79 3.09 2b4iA1 ASN 364 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 2b4iA1 ASN 364 HD22 0.02 0.08 -0.12 -0.04 7.74 7.68 2b4iA1 MET 365 H 0.07 0.21 -0.57 -0.55 8.47 7.63 2b4iA1 MET 365 HA 0.07 0.06 0.42 -0.75 4.52 4.31 2b4iA1 MET 365 HB2 -0.03 0.15 -0.06 -0.04 2.15 2.17 2b4iA1 MET 365 HB3 0.05 -0.04 0.05 -0.04 2.03 2.05 2b4iA1 MET 365 HG2 -0.02 -0.06 -0.26 -0.04 2.63 2.25 2b4iA1 MET 365 HG3 -0.03 0.02 -0.12 -0.04 2.56 2.39 2b4iA1 MET 365 HE3 -0.61 -0.02 -0.23 -0.04 2.10 1.21 2b4iA1 VAL 366 H 0.05 0.20 0.25 -0.55 8.24 8.20 2b4iA1 VAL 366 HA -0.15 0.18 0.90 -0.75 4.13 4.31 2b4iA1 VAL 366 HB -0.19 0.07 0.08 -0.04 2.12 2.03 2b4iA1 VAL 366 HG13 -0.68 -0.02 -0.06 -0.04 0.97 0.17 2b4iA1 VAL 366 HG23 -0.03 -0.00 -0.31 -0.04 0.95 0.56 2b4iA1 TYR 367 H 0.12 0.18 0.21 -0.55 8.29 8.25 2b4iA1 TYR 367 HA -0.00 0.18 1.00 -0.75 4.56 4.98 2b4iA1 TYR 367 HB2 0.01 0.00 0.34 -0.04 3.06 3.37 2b4iA1 TYR 367 HB3 -0.04 0.00 0.09 -0.04 2.98 3.00 2b4iA1 TYR 367 HD2 0.01 0.10 0.07 -0.04 7.15 7.29 2b4iA1 TYR 367 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 2b4iA1 VAL 368 H 0.05 0.23 0.12 -0.55 8.24 8.09 2b4iA1 VAL 368 HA 0.07 0.44 1.22 -0.75 4.13 5.11 2b4iA1 VAL 368 HB -0.00 -0.03 0.01 -0.04 2.12 2.05 2b4iA1 VAL 368 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.79 2b4iA1 VAL 368 HG23 0.02 -0.00 -0.30 -0.04 0.95 0.62 2b4iA1 ARG 369 H 0.04 0.62 0.41 -0.55 8.46 8.98 2b4iA1 ARG 369 HA 0.02 0.13 0.77 -0.75 4.34 4.50 2b4iA1 ARG 369 HB2 0.01 -0.05 0.15 -0.04 1.90 1.97 2b4iA1 ARG 369 HB3 0.02 0.05 -0.07 -0.04 1.80 1.76 2b4iA1 ARG 369 HG2 0.02 0.09 0.03 -0.04 1.67 1.78 2b4iA1 ARG 369 HG3 0.01 -0.00 -0.14 -0.04 1.67 1.49 2b4iA1 ARG 369 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.13 2b4iA1 ARG 369 HD3 -0.00 0.01 -0.08 -0.04 3.22 3.10 2b4iA1 SER 370 H 0.01 0.16 0.17 -0.55 8.46 8.26 2b4iA1 SER 370 HA 0.02 0.05 0.32 -0.75 4.49 4.13 2b4iA1 SER 370 HB2 0.02 0.10 -0.02 -0.04 3.95 4.01 2b4iA1 SER 370 HB3 0.02 0.03 0.15 -0.04 3.93 4.09 2b4iA1 LEU 371 H 0.02 -0.02 -0.27 -0.55 8.37 7.56 2b4iA1 LEU 371 HA 0.07 0.22 0.63 -0.75 4.35 4.51 2b4iA1 LEU 371 HB2 0.00 -0.06 -0.06 -0.04 1.64 1.49 2b4iA1 LEU 371 HB3 0.00 -0.01 0.02 -0.04 1.64 1.62 2b4iA1 LEU 371 HG -0.03 -0.01 -0.11 -0.04 1.64 1.45 2b4iA1 LEU 371 HD13 -0.09 0.00 -0.20 -0.04 0.93 0.60 2b4iA1 LEU 371 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.67 2b4iA1 ALA 372 H 0.11 0.65 0.48 -0.55 8.40 9.09 2b4iA1 ALA 372 HA 0.06 0.10 0.83 -0.75 4.34 4.57 2b4iA1 ALA 372 HB3 0.06 0.00 0.01 -0.04 1.41 1.44 2b4iA1 ALA 373 H 0.09 0.26 0.20 -0.55 8.40 8.40 2b4iA1 ALA 373 HA 0.18 0.30 1.00 -0.75 4.34 5.06 2b4iA1 ALA 373 HB3 0.26 -0.01 -0.10 -0.04 1.41 1.52 2b4iA1 ASN 374 H 0.08 0.70 0.34 -0.55 8.53 9.11 2b4iA1 ASN 374 HA 0.04 0.15 0.92 -0.75 4.76 5.12 2b4iA1 ASN 374 HB2 0.04 0.02 -0.06 -0.04 2.88 2.84 2b4iA1 ASN 374 HB3 0.03 -0.02 0.15 -0.04 2.79 2.91 2b4iA1 ASN 374 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 2b4iA1 ASN 374 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 2b4iA1 LEU 375 H 0.02 0.23 0.16 -0.55 8.37 8.23 2b4iA1 LEU 375 HA -0.02 0.21 1.14 -0.75 4.35 4.93 2b4iA1 LEU 375 HB2 -0.04 -0.07 0.03 -0.04 1.64 1.52 2b4iA1 LEU 375 HB3 0.04 0.19 -0.06 -0.04 1.64 1.77 2b4iA1 LEU 375 HG -0.26 0.01 -0.20 -0.04 1.64 1.15 2b4iA1 LEU 375 HD13 -0.18 0.01 -0.46 -0.04 0.93 0.27 2b4iA1 LEU 375 HD23 -0.62 0.01 -0.16 -0.04 0.89 0.07 2b4iA1 ASN 376 H 0.01 0.57 0.31 -0.55 8.53 8.87 2b4iA1 ASN 376 HA 0.04 0.04 0.55 -0.75 4.76 4.64 2b4iA1 ASN 376 HB2 0.02 -0.12 0.28 -0.04 2.88 3.02 2b4iA1 ASN 376 HB3 0.02 0.14 0.22 -0.04 2.79 3.14 2b4iA1 ASN 376 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 2b4iA1 ASN 376 HD22 0.01 -0.04 0.11 -0.04 7.74 7.78 2b4iA1 SER 377 H 0.04 0.09 0.26 -0.55 8.46 8.30 2b4iA1 SER 377 HA 0.02 0.26 0.92 -0.75 4.49 4.93 2b4iA1 SER 377 HB2 0.09 -0.04 0.12 -0.04 3.95 4.08 2b4iA1 SER 377 HB3 0.04 -0.09 0.11 -0.04 3.93 3.95 2b4iA1 VAL 378 H -0.15 0.40 0.30 -0.55 8.24 8.24 2b4iA1 VAL 378 HA -0.03 0.13 0.82 -0.75 4.13 4.29 2b4iA1 VAL 378 HB -0.02 0.13 -0.19 -0.04 2.12 2.00 2b4iA1 VAL 378 HG13 -0.12 -0.02 -0.19 -0.04 0.97 0.60 2b4iA1 VAL 378 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.88 2b4iA1 ILE 379 H -0.03 0.19 0.19 -0.55 8.25 8.06 2b4iA1 ILE 379 HA -0.08 0.19 1.08 -0.75 4.18 4.61 2b4iA1 ILE 379 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 2b4iA1 ILE 379 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.37 2b4iA1 ILE 379 HG13 -0.02 -0.09 -0.15 -0.04 1.21 0.91 2b4iA1 ILE 379 HG23 0.01 0.01 -0.23 -0.04 0.93 0.68 2b4iA1 ILE 379 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 2b4iA1 CYS 380 H -0.11 0.76 0.36 -0.55 8.50 8.97 2b4iA1 CYS 380 HA -0.32 0.15 0.91 -0.75 4.58 4.56 2b4iA1 CYS 380 HB2 -0.15 -0.05 0.09 -0.04 2.97 2.82 2b4iA1 CYS 380 HB3 -0.25 0.14 -0.03 -0.04 2.97 2.78 2b4iA1 THR 381 H 0.19 0.20 0.10 -0.55 8.28 8.22 2b4iA1 THR 381 HA 0.03 0.24 1.01 -0.75 4.39 4.91 2b4iA1 THR 381 HB 0.03 0.10 0.06 -0.04 4.32 4.48 2b4iA1 THR 381 HG23 0.04 -0.02 -0.15 -0.04 1.22 1.05 2b4iA1 GLY 382 H 0.01 0.60 0.05 -0.55 8.43 8.54 2b4iA1 GLY 382 HA2 -0.01 0.07 0.63 -0.51 4.01 4.19 2b4iA1 GLY 382 HA3 -0.05 0.15 0.28 -0.51 4.01 3.88 2b4iA1 GLY 383 H -0.02 0.69 0.32 -0.55 8.43 8.88 2b4iA1 GLY 383 HA2 -0.01 0.11 0.71 -0.51 4.01 4.30 2b4iA1 GLY 383 HA3 -0.02 -0.08 0.41 -0.51 4.01 3.81 2b4iA1 ASP 384 H -0.03 0.05 0.17 -0.55 8.40 8.05 2b4iA1 ASP 384 HA -0.02 0.29 0.66 -0.75 4.63 4.81 2b4iA1 ASP 384 HB2 -0.04 -0.04 0.11 -0.04 2.71 2.70 2b4iA1 ASP 384 HB3 -0.04 -0.01 -0.05 -0.04 2.70 2.56 2b4iA1 TYR 385 H -0.02 0.56 0.19 -0.55 8.29 8.47 2b4iA1 TYR 385 HA -0.22 0.12 0.72 -0.75 4.56 4.43 2b4iA1 TYR 385 HB2 -0.23 0.03 -0.30 -0.04 3.06 2.51 2b4iA1 TYR 385 HB3 -0.36 -0.11 0.08 -0.04 2.98 2.55 2b4iA1 TYR 385 HD2 -0.93 -0.04 -0.22 -0.04 7.15 5.93 2b4iA1 TYR 385 HE2 -0.50 -0.02 -0.04 -0.04 6.85 6.25 2b4iA1 SER 386 H -0.60 0.15 0.06 -0.55 8.46 7.53 2b4iA1 SER 386 HA -0.18 0.18 0.76 -0.75 4.49 4.50 2b4iA1 SER 386 HB2 -0.22 -0.02 0.06 -0.04 3.95 3.73 2b4iA1 SER 386 HB3 0.10 0.05 -0.11 -0.04 3.93 3.93 2b4iA1 PHE 387 H -0.09 0.71 0.17 -0.55 8.34 8.57 2b4iA1 PHE 387 HA -0.44 0.12 0.78 -0.75 4.62 4.32 2b4iA1 PHE 387 HB2 -0.69 0.03 0.19 -0.04 3.15 2.64 2b4iA1 PHE 387 HB3 -1.24 0.04 -0.02 -0.04 3.06 1.79 2b4iA1 PHE 387 HD2 -1.71 0.09 -0.14 -0.04 7.28 5.47 2b4iA1 PHE 387 HE2 -0.49 -0.08 -0.08 -0.04 7.38 6.70 2b4iA1 PHE 387 HZ -0.37 -0.05 -0.11 -0.04 7.32 6.75 2b4iA1 ALA 388 H -0.46 0.19 -0.09 -0.55 8.40 7.50 2b4iA1 ALA 388 HA -2.59 0.01 0.43 -0.75 4.34 1.43 2b4iA1 ALA 388 HB3 -1.12 0.00 0.05 -0.04 1.41 0.30 2b4iA1 LEU 389 H -0.47 0.14 0.20 -0.55 8.37 7.70 2b4iA1 LEU 389 HA -0.18 0.23 0.54 -0.75 4.35 4.19 2b4iA1 LEU 389 HB2 0.09 0.07 -0.08 -0.04 1.64 1.68 2b4iA1 LEU 389 HB3 -0.26 -0.05 0.07 -0.04 1.64 1.36 2b4iA1 LEU 389 HG -0.05 0.11 0.16 -0.04 1.64 1.82 2b4iA1 LEU 389 HD13 0.15 0.02 0.08 -0.04 0.93 1.14 2b4iA1 LEU 389 HD23 0.25 -0.03 -0.01 -0.04 0.89 1.06 2b4iA1 PRO 390 HA -0.04 0.06 0.41 -0.51 4.44 4.36 2b4iA1 PRO 390 HB2 -0.02 -0.06 -0.00 -0.04 2.28 2.15 2b4iA1 PRO 390 HB3 -0.10 0.07 0.14 -0.04 2.02 2.09 2b4iA1 PRO 390 HG2 -0.69 -0.07 -0.01 -0.04 2.03 1.22 2b4iA1 PRO 390 HG3 -0.30 0.15 -0.10 -0.04 2.03 1.74 2b4iA1 PRO 390 HD2 -1.19 0.05 0.02 -0.04 3.68 2.51 2b4iA1 PRO 390 HD3 -0.40 0.28 0.10 -0.04 3.65 3.59 2b4iA1 VAL 391 H -0.05 0.21 -0.30 -0.55 8.24 7.55 2b4iA1 VAL 391 HA 0.12 0.15 0.74 -0.75 4.13 4.39 2b4iA1 VAL 391 HB 0.26 -0.03 -0.04 -0.04 2.12 2.27 2b4iA1 VAL 391 HG13 0.11 -0.01 -0.03 -0.04 0.97 0.99 2b4iA1 VAL 391 HG23 0.12 -0.00 -0.25 -0.04 0.95 0.78 2b4iA1 GLY 392 H 0.11 0.07 0.09 -0.55 8.43 8.14 2b4iA1 GLY 392 HA2 0.08 -0.05 0.34 -0.51 4.01 3.87 2b4iA1 GLY 392 HA3 0.14 0.17 0.64 -0.51 4.01 4.46 2b4iA1 GLN 393 H 0.07 0.05 0.15 -0.55 8.47 8.19 2b4iA1 GLN 393 HA -0.04 0.03 0.46 -0.75 4.36 4.05 2b4iA1 GLN 393 HB2 0.03 0.02 0.04 -0.04 2.15 2.20 2b4iA1 GLN 393 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 2b4iA1 GLN 393 HG2 0.01 -0.06 0.10 -0.04 2.40 2.41 2b4iA1 GLN 393 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 2b4iA1 GLN 393 HE21 -0.08 0.03 -0.05 -0.04 6.97 6.83 2b4iA1 GLN 393 HE22 -0.02 -0.08 -0.08 -0.04 7.69 7.46 2b4iA1 TRP 394 H 0.05 0.05 0.13 -0.55 7.97 7.66 2b4iA1 TRP 394 HA -0.10 0.27 0.77 -0.75 4.62 4.80 2b4iA1 TRP 394 HB2 -0.08 -0.11 0.08 -0.04 3.23 3.08 2b4iA1 TRP 394 HB3 -0.09 0.06 -0.15 -0.04 3.23 3.01 2b4iA1 TRP 394 HD1 -0.04 0.14 -0.29 -0.04 7.22 7.00 2b4iA1 TRP 394 HE1 -0.03 0.19 -0.06 -0.04 10.20 10.26 2b4iA1 TRP 394 HE3 -0.10 -0.04 -0.10 -0.04 7.59 7.30 2b4iA1 TRP 394 HZ2 -0.03 0.04 -0.05 -0.04 7.44 7.37 2b4iA1 TRP 394 HZ3 -0.09 -0.02 -0.04 -0.04 7.13 6.93 2b4iA1 TRP 394 HH2 -0.05 -0.01 -0.03 -0.04 7.19 7.07 2b4iA1 PRO 395 HA -0.11 0.13 0.40 -0.51 4.44 4.35 2b4iA1 PRO 395 HB2 -0.80 -0.08 0.02 -0.04 2.28 1.37 2b4iA1 PRO 395 HB3 -0.46 0.12 0.03 -0.04 2.02 1.68 2b4iA1 PRO 395 HG2 -1.64 -0.02 0.09 -0.04 2.03 0.43 2b4iA1 PRO 395 HG3 -0.38 0.07 0.06 -0.04 2.03 1.74 2b4iA1 PRO 395 HD2 -0.42 0.21 0.33 -0.04 3.68 3.76 2b4iA1 PRO 395 HD3 -0.13 0.34 0.38 -0.04 3.65 4.20 2b4iA1 VAL 396 H -0.02 0.15 0.16 -0.55 8.24 7.98 2b4iA1 VAL 396 HA 0.07 0.28 1.00 -0.75 4.13 4.73 2b4iA1 VAL 396 HB 0.01 -0.09 0.07 -0.04 2.12 2.06 2b4iA1 VAL 396 HG13 -0.02 -0.01 -0.35 -0.04 0.97 0.56 2b4iA1 VAL 396 HG23 0.05 0.04 -0.27 -0.04 0.95 0.73 2b4iA1 MET 397 H 0.18 0.57 0.25 -0.55 8.47 8.92 2b4iA1 MET 397 HA 0.04 0.20 0.81 -0.75 4.52 4.82 2b4iA1 MET 397 HB2 0.19 -0.04 0.08 -0.04 2.15 2.34 2b4iA1 MET 397 HB3 0.05 -0.02 0.16 -0.04 2.03 2.19 2b4iA1 MET 397 HG2 -0.12 0.05 -0.25 -0.04 2.63 2.28 2b4iA1 MET 397 HG3 -0.06 0.10 -0.01 -0.04 2.56 2.54 2b4iA1 MET 397 HE3 -0.83 -0.00 -0.15 -0.04 2.10 1.08 2b4iA1 THR 398 H 0.04 0.62 0.41 -0.55 8.28 8.81 2b4iA1 THR 398 HA -0.00 0.20 0.81 -0.75 4.39 4.64 2b4iA1 THR 398 HB 0.00 -0.01 -0.28 -0.04 4.32 3.99 2b4iA1 THR 398 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 2b4iA1 GLY 399 H 0.01 0.18 0.04 -0.55 8.43 8.12 2b4iA1 GLY 399 HA2 0.02 0.04 0.34 -0.51 4.01 3.91 2b4iA1 GLY 399 HA3 0.05 0.21 0.67 -0.51 4.01 4.43 2b4iA1 GLY 400 H 0.06 0.35 -0.19 -0.55 8.43 8.11 2b4iA1 GLY 400 HA2 0.17 0.02 0.54 -0.51 4.01 4.22 2b4iA1 GLY 400 HA3 0.04 0.07 0.84 -0.51 4.01 4.45 2b4iA1 ALA 401 H 0.10 0.20 0.14 -0.55 8.40 8.29 2b4iA1 ALA 401 HA 0.02 0.24 0.57 -0.75 4.34 4.42 2b4iA1 ALA 401 HB3 0.06 0.04 -0.24 -0.04 1.41 1.23 2b4iA1 VAL 402 H -0.01 0.67 0.33 -0.55 8.24 8.69 2b4iA1 VAL 402 HA 0.05 0.16 0.78 -0.75 4.13 4.36 2b4iA1 VAL 402 HB 0.02 0.01 -0.11 -0.04 2.12 2.00 2b4iA1 VAL 402 HG13 0.03 -0.03 -0.29 -0.04 0.97 0.65 2b4iA1 VAL 402 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.69 2b4iA1 SER 403 H 0.04 0.58 0.31 -0.55 8.46 8.84 2b4iA1 SER 403 HA -0.10 0.19 1.06 -0.75 4.49 4.89 2b4iA1 SER 403 HB2 -0.16 0.03 -0.04 -0.04 3.95 3.74 2b4iA1 SER 403 HB3 0.01 -0.03 -0.04 -0.04 3.93 3.83 2b4iA1 LEU 404 H -0.22 0.74 0.35 -0.55 8.37 8.70 2b4iA1 LEU 404 HA -0.06 0.29 0.80 -0.75 4.35 4.63 2b4iA1 LEU 404 HB2 -0.32 -0.02 0.10 -0.04 1.64 1.36 2b4iA1 LEU 404 HB3 -0.43 -0.00 -0.13 -0.04 1.64 1.04 2b4iA1 LEU 404 HG -0.08 0.04 -0.17 -0.04 1.64 1.39 2b4iA1 LEU 404 HD13 -0.06 -0.01 -0.34 -0.04 0.93 0.47 2b4iA1 LEU 404 HD23 -0.45 -0.01 -0.20 -0.04 0.89 0.19 2b4iA1 HIS 405 H 0.22 0.58 0.25 -0.55 8.41 8.91 2b4iA1 HIS 405 HA 0.17 0.10 0.90 -0.75 4.63 5.04 2b4iA1 HIS 405 HB2 0.09 -0.01 0.06 -0.04 3.26 3.35 2b4iA1 HIS 405 HB3 0.07 0.04 -0.01 -0.04 3.20 3.26 2b4iA1 HIS 405 HD2 0.05 0.07 -0.21 -0.04 6.97 6.84 2b4iA1 HIS 405 HE1 0.03 -0.03 -0.11 -0.04 7.75 7.59 2b4iA1 SER 406 H 0.19 0.20 0.08 -0.55 8.46 8.39 2b4iA1 SER 406 HA -0.40 0.11 0.42 -0.75 4.49 3.86 2b4iA1 SER 406 HB2 0.01 0.07 0.10 -0.04 3.95 4.09 2b4iA1 SER 406 HB3 0.02 -0.01 0.15 -0.04 3.93 4.05 2b4iA1 ALA 407 H -0.22 0.77 0.32 -0.55 8.40 8.72 2b4iA1 ALA 407 HA -0.01 0.10 0.79 -0.75 4.34 4.46 2b4iA1 ALA 407 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 2b4iA1 GLY 408 H -0.04 0.07 0.00 -0.55 8.43 7.92 2b4iA1 GLY 408 HA2 -0.03 -0.01 0.40 -0.51 4.01 3.85 2b4iA1 GLY 408 HA3 -0.07 0.24 0.91 -0.51 4.01 4.58 2b4iA1 VAL 409 H -0.06 0.28 0.21 -0.55 8.24 8.12 2b4iA1 VAL 409 HA -0.20 0.38 0.91 -0.75 4.13 4.46 2b4iA1 VAL 409 HB -0.10 -0.03 -0.07 -0.04 2.12 1.88 2b4iA1 VAL 409 HG13 -0.61 0.01 -0.20 -0.04 0.97 0.12 2b4iA1 VAL 409 HG23 0.12 -0.02 -0.28 -0.04 0.95 0.73 2b4iA1 THR 410 H -0.21 0.53 0.32 -0.55 8.28 8.37 2b4iA1 THR 410 HA -0.09 0.12 0.72 -0.75 4.39 4.38 2b4iA1 THR 410 HB -0.07 0.01 -0.13 -0.04 4.32 4.09 2b4iA1 THR 410 HG23 -0.08 0.05 -0.14 -0.04 1.22 1.01 2b4iA1 LEU 411 H -0.08 0.11 0.18 -0.55 8.37 8.04 2b4iA1 LEU 411 HA -0.10 0.22 0.81 -0.75 4.35 4.53 2b4iA1 LEU 411 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.60 2b4iA1 LEU 411 HB3 -0.07 0.13 0.14 -0.04 1.64 1.80 2b4iA1 LEU 411 HG -0.06 -0.09 0.03 -0.04 1.64 1.48 2b4iA1 LEU 411 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 2b4iA1 LEU 411 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.66 2b4iA1 SER 412 H -0.05 0.64 0.27 -0.55 8.46 8.77 2b4iA1 SER 412 HA -0.06 0.12 0.48 -0.75 4.49 4.28 2b4iA1 SER 412 HB2 -0.04 -0.02 -0.01 -0.04 3.95 3.84 2b4iA1 SER 412 HB3 -0.05 0.07 -0.28 -0.04 3.93 3.62 2b4iA1 THR 413 H -0.10 0.23 0.09 -0.55 8.28 7.95 2b4iA1 THR 413 HA -0.24 0.40 0.96 -0.75 4.39 4.75 2b4iA1 THR 413 HB -0.61 -0.05 0.02 -0.04 4.32 3.64 2b4iA1 THR 413 HG23 -0.96 0.00 -0.37 -0.04 1.22 -0.16 2b4iA1 GLN 414 H -0.29 0.58 0.09 -0.55 8.47 8.30 2b4iA1 GLN 414 HA -0.09 0.12 0.70 -0.75 4.36 4.33 2b4iA1 GLN 414 HB2 -0.28 -0.03 0.08 -0.04 2.15 1.88 2b4iA1 GLN 414 HB3 -0.16 0.01 -0.12 -0.04 2.02 1.71 2b4iA1 GLN 414 HG2 0.04 0.02 -0.17 -0.04 2.40 2.25 2b4iA1 GLN 414 HG3 -0.02 -0.00 -0.28 -0.04 2.39 2.05 2b4iA1 GLN 414 HE21 0.18 0.50 -0.16 -0.04 6.97 7.45 2b4iA1 GLN 414 HE22 0.08 -0.03 -0.41 -0.04 7.69 7.29 2b4iA1 PHE 415 H 0.11 0.22 -0.02 -0.55 8.34 8.10 2b4iA1 PHE 415 HA -0.10 0.09 0.60 -0.75 4.62 4.45 2b4iA1 PHE 415 HB2 -0.03 -0.03 0.14 -0.04 3.15 3.20 2b4iA1 PHE 415 HB3 -0.04 0.08 0.02 -0.04 3.06 3.08 2b4iA1 PHE 415 HD2 -0.04 0.03 -0.03 -0.04 7.28 7.20 2b4iA1 PHE 415 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.26 2b4iA1 PHE 415 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.18 2b4iA1 THR 416 H -0.17 0.40 0.08 -0.55 8.28 8.05 2b4iA1 THR 416 HA -0.01 0.10 0.47 -0.75 4.39 4.20 2b4iA1 THR 416 HB -0.09 -0.11 0.12 -0.04 4.32 4.20 2b4iA1 THR 416 HG23 -0.52 0.03 -0.06 -0.04 1.22 0.63 2b4iA1 ASP 417 H 0.03 0.09 0.09 -0.55 8.40 8.06 2b4iA1 ASP 417 HA 0.05 0.12 0.32 -0.75 4.63 4.36 2b4iA1 ASP 417 HB2 0.05 -0.06 0.06 -0.04 2.71 2.71 2b4iA1 ASP 417 HB3 0.04 0.03 0.04 -0.04 2.70 2.77 2b4iA1 PHE 418 H 0.09 -0.08 -0.40 -0.55 8.34 7.40 2b4iA1 PHE 418 HA -0.04 0.25 0.90 -0.75 4.62 4.97 2b4iA1 PHE 418 HB2 -0.04 0.00 -0.09 -0.04 3.15 2.97 2b4iA1 PHE 418 HB3 -0.08 -0.14 0.12 -0.04 3.06 2.91 2b4iA1 PHE 418 HD2 -0.05 0.02 0.00 -0.04 7.28 7.22 2b4iA1 PHE 418 HE2 -0.03 0.00 -0.03 -0.04 7.38 7.28 2b4iA1 PHE 418 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.22 2b4iA1 VAL 419 H -0.16 0.02 0.05 -0.55 8.24 7.60 2b4iA1 VAL 419 HA -0.42 0.16 0.56 -0.75 4.13 3.68 2b4iA1 VAL 419 HB -0.41 -0.05 0.00 -0.04 2.12 1.62 2b4iA1 VAL 419 HG13 -0.34 0.02 -0.19 -0.04 0.97 0.42 2b4iA1 VAL 419 HG23 -0.54 0.00 -0.02 -0.04 0.95 0.35 2b4iA1 SER 420 H -0.24 0.18 0.11 -0.55 8.46 7.96 2b4iA1 SER 420 HA -0.31 0.19 0.76 -0.75 4.49 4.38 2b4iA1 SER 420 HB2 -0.17 -0.03 0.16 -0.04 3.95 3.86 2b4iA1 SER 420 HB3 -0.36 0.00 -0.06 -0.04 3.93 3.47 2b4iA1 LEU 421 H -0.45 0.50 0.17 -0.55 8.37 8.05 2b4iA1 LEU 421 HA -0.41 0.08 0.55 -0.75 4.35 3.80 2b4iA1 LEU 421 HB2 -0.47 -0.10 0.04 -0.04 1.64 1.06 2b4iA1 LEU 421 HB3 -1.14 0.08 -0.07 -0.04 1.64 0.46 2b4iA1 LEU 421 HG -0.71 0.10 -0.05 -0.04 1.64 0.93 2b4iA1 LEU 421 HD13 -0.95 -0.02 -0.08 -0.04 0.93 -0.15 2b4iA1 LEU 421 HD23 -1.73 -0.01 -0.14 -0.04 0.89 -1.03 2b4iA1 ASN 422 H 0.05 0.14 0.24 -0.55 8.53 8.41 2b4iA1 ASN 422 HA -0.02 0.10 0.62 -0.75 4.76 4.70 2b4iA1 ASN 422 HB2 0.20 0.20 0.35 -0.04 2.88 3.59 2b4iA1 ASN 422 HB3 0.09 0.13 0.14 -0.04 2.79 3.12 2b4iA1 ASN 422 HD21 0.00 -0.01 0.07 -0.04 7.03 7.05 2b4iA1 ASN 422 HD22 0.07 0.02 0.21 -0.04 7.74 8.00 2b4iA1 SER 423 H 0.02 0.65 0.42 -0.55 8.46 9.01 2b4iA1 SER 423 HA 0.31 0.21 1.02 -0.75 4.49 5.29 2b4iA1 SER 423 HB2 0.02 -0.11 -0.31 -0.04 3.95 3.51 2b4iA1 SER 423 HB3 0.11 0.05 -0.07 -0.04 3.93 3.98 2b4iA1 LEU 424 H 0.16 0.51 0.33 -0.55 8.37 8.82 2b4iA1 LEU 424 HA -0.18 0.20 0.84 -0.75 4.35 4.45 2b4iA1 LEU 424 HB2 -0.03 -0.01 0.12 -0.04 1.64 1.69 2b4iA1 LEU 424 HB3 -0.76 0.00 -0.09 -0.04 1.64 0.76 2b4iA1 LEU 424 HG -0.10 0.01 -0.20 -0.04 1.64 1.31 2b4iA1 LEU 424 HD13 -0.83 -0.01 -0.15 -0.04 0.93 -0.10 2b4iA1 LEU 424 HD23 -0.28 0.02 -0.15 -0.04 0.89 0.44 2b4iA1 ARG 425 H -0.24 0.95 0.27 -0.55 8.46 8.88 2b4iA1 ARG 425 HA -0.05 0.18 0.92 -0.75 4.34 4.64 2b4iA1 ARG 425 HB2 -0.04 -0.05 -0.20 -0.04 1.90 1.57 2b4iA1 ARG 425 HB3 -0.09 0.04 -0.07 -0.04 1.80 1.64 2b4iA1 ARG 425 HG2 0.08 -0.02 -0.46 -0.04 1.67 1.23 2b4iA1 ARG 425 HG3 0.10 -0.01 -0.30 -0.04 1.67 1.43 2b4iA1 ARG 425 HD2 -0.10 0.02 -0.16 -0.04 3.22 2.94 2b4iA1 ARG 425 HD3 -0.20 -0.01 -0.20 -0.04 3.22 2.77 2b4iA1 PHE 426 H 0.13 0.65 0.19 -0.55 8.34 8.75 2b4iA1 PHE 426 HA -0.15 0.20 0.86 -0.75 4.62 4.78 2b4iA1 PHE 426 HB2 -0.01 0.02 0.12 -0.04 3.15 3.24 2b4iA1 PHE 426 HB3 -0.46 0.02 -0.08 -0.04 3.06 2.51 2b4iA1 PHE 426 HD2 -0.02 0.12 -0.08 -0.04 7.28 7.25 2b4iA1 PHE 426 HE2 0.03 -0.02 -0.16 -0.04 7.38 7.18 2b4iA1 PHE 426 HZ -0.04 -0.03 -0.18 -0.04 7.32 7.03 2b4iA1 ARG 427 H -0.15 0.63 0.18 -0.55 8.46 8.57 2b4iA1 ARG 427 HA -0.24 0.16 0.82 -0.75 4.34 4.33 2b4iA1 ARG 427 HB2 -0.05 -0.07 -0.09 -0.04 1.90 1.64 2b4iA1 ARG 427 HB3 -0.20 0.15 -0.03 -0.04 1.80 1.69 2b4iA1 ARG 427 HG2 -0.45 0.00 -0.31 -0.04 1.67 0.87 2b4iA1 ARG 427 HG3 -0.95 -0.04 -0.08 -0.04 1.67 0.56 2b4iA1 ARG 427 HD2 -1.71 -0.04 -0.10 -0.04 3.22 1.34 2b4iA1 ARG 427 HD3 -0.24 -0.06 -0.09 -0.04 3.22 2.78 2b4iA1 PHE 428 H -0.05 0.61 0.30 -0.55 8.34 8.65 2b4iA1 PHE 428 HA 0.02 0.24 0.96 -0.75 4.62 5.09 2b4iA1 PHE 428 HB2 -0.07 -0.03 0.07 -0.04 3.15 3.07 2b4iA1 PHE 428 HB3 -0.03 -0.06 -0.07 -0.04 3.06 2.87 2b4iA1 PHE 428 HD2 -0.09 0.04 -0.44 -0.04 7.28 6.74 2b4iA1 PHE 428 HE2 -0.11 0.05 -0.20 -0.04 7.38 7.08 2b4iA1 PHE 428 HZ -0.18 -0.03 -0.21 -0.04 7.32 6.87 2b4iA1 ARG 429 H 0.21 0.53 0.27 -0.55 8.46 8.92 2b4iA1 ARG 429 HA 0.20 0.18 0.78 -0.75 4.34 4.75 2b4iA1 ARG 429 HB2 0.08 0.05 0.16 -0.04 1.90 2.15 2b4iA1 ARG 429 HB3 0.24 -0.01 0.10 -0.04 1.80 2.10 2b4iA1 ARG 429 HG2 0.20 0.10 0.06 -0.04 1.67 1.99 2b4iA1 ARG 429 HG3 0.18 -0.02 -0.28 -0.04 1.67 1.51 2b4iA1 ARG 429 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 2b4iA1 ARG 429 HD3 0.09 -0.00 -0.00 -0.04 3.22 3.26 2b4iA1 LEU 430 H 0.00 0.30 0.24 -0.55 8.37 8.36 2b4iA1 LEU 430 HA 0.13 0.40 1.19 -0.75 4.35 5.32 2b4iA1 LEU 430 HB2 0.01 0.06 -0.21 -0.04 1.64 1.46 2b4iA1 LEU 430 HB3 0.03 -0.07 -0.17 -0.04 1.64 1.39 2b4iA1 LEU 430 HG 0.02 0.13 -0.25 -0.04 1.64 1.50 2b4iA1 LEU 430 HD13 -0.02 0.01 -0.29 -0.04 0.93 0.59 2b4iA1 LEU 430 HD23 0.04 0.01 -0.38 -0.04 0.89 0.53 2b4iA1 THR 431 H 0.14 0.48 0.27 -0.55 8.28 8.62 2b4iA1 THR 431 HA 0.05 0.10 0.85 -0.75 4.39 4.63 2b4iA1 THR 431 HB 0.27 -0.03 0.11 -0.04 4.32 4.64 2b4iA1 THR 431 HG23 0.04 0.04 -0.10 -0.04 1.22 1.16 2b4iA1 VAL 432 H 0.03 0.08 0.13 -0.55 8.24 7.94 2b4iA1 VAL 432 HA 0.09 0.16 0.65 -0.75 4.13 4.28 2b4iA1 VAL 432 HB 0.20 0.06 0.06 -0.04 2.12 2.40 2b4iA1 VAL 432 HG13 0.11 -0.00 -0.02 -0.04 0.97 1.01 2b4iA1 VAL 432 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 2b4iA1 GLU 433 H 0.14 0.66 0.19 -0.55 8.60 9.04 2b4iA1 GLU 433 HA 0.07 0.13 0.81 -0.75 4.29 4.54 2b4iA1 GLU 433 HB2 0.07 0.03 -0.29 -0.04 2.09 1.86 2b4iA1 GLU 433 HB3 0.06 -0.03 0.02 -0.04 1.99 2.00 2b4iA1 GLU 433 HG2 0.07 0.06 -0.55 -0.04 2.34 1.88 2b4iA1 GLU 433 HG3 0.05 -0.03 -0.28 -0.04 2.34 2.04 2b4iA1 GLU 434 H 0.09 0.09 0.09 -0.55 8.60 8.33 2b4iA1 GLU 434 HA 0.22 -0.03 0.45 -0.75 4.29 4.19 2b4iA1 GLU 434 HB2 0.07 0.01 0.08 -0.04 2.09 2.21 2b4iA1 GLU 434 HB3 0.08 0.02 0.04 -0.04 1.99 2.08 2b4iA1 GLU 434 HG2 0.10 -0.01 0.02 -0.04 2.34 2.40 2b4iA1 GLU 434 HG3 0.07 0.02 0.02 -0.04 2.34 2.41 2b4iA1 PRO 435 HA 0.06 -0.06 0.44 -0.51 4.44 4.38 2b4iA1 PRO 435 HB2 -0.01 0.13 0.11 -0.04 2.28 2.48 2b4iA1 PRO 435 HB3 0.02 -0.02 0.09 -0.04 2.02 2.08 2b4iA1 PRO 435 HG2 0.02 -0.08 0.09 -0.04 2.03 2.02 2b4iA1 PRO 435 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2b4iA1 PRO 435 HD2 0.04 0.19 0.27 -0.04 3.68 4.14 2b4iA1 PRO 435 HD3 0.03 0.07 0.06 -0.04 3.65 3.77 2b4iA1 SER 436 H -0.17 0.02 0.16 -0.55 8.46 7.93 2b4iA1 SER 436 HA -0.49 0.13 0.62 -0.75 4.49 4.00 2b4iA1 SER 436 HB2 -0.70 0.05 -0.11 -0.04 3.95 3.16 2b4iA1 SER 436 HB3 -1.57 -0.01 -0.09 -0.04 3.93 2.22 2b4iA1 PHE 437 H -0.40 0.70 0.36 -0.55 8.34 8.45 2b4iA1 PHE 437 HA -0.09 0.33 1.15 -0.75 4.62 5.26 2b4iA1 PHE 437 HB2 -0.08 0.09 -0.09 -0.04 3.15 3.03 2b4iA1 PHE 437 HB3 -0.09 0.03 -0.46 -0.04 3.06 2.50 2b4iA1 PHE 437 HD2 -0.09 0.07 -0.23 -0.04 7.28 6.99 2b4iA1 PHE 437 HE2 -0.08 -0.01 -0.41 -0.04 7.38 6.84 2b4iA1 PHE 437 HZ -0.77 -0.00 -0.25 -0.04 7.32 6.26 2b4iA1 SER 438 H 0.16 0.66 0.40 -0.55 8.46 9.13 2b4iA1 SER 438 HA -0.02 0.05 0.35 -0.75 4.49 4.12 2b4iA1 SER 438 HB2 -0.02 0.26 0.27 -0.04 3.95 4.42 2b4iA1 SER 438 HB3 -0.06 -0.14 -0.07 -0.04 3.93 3.62 2b4iA1 ILE 439 H -0.01 0.63 0.15 -0.55 8.25 8.47 2b4iA1 ILE 439 HA -0.01 0.22 0.77 -0.75 4.18 4.41 2b4iA1 ILE 439 HB -0.17 -0.09 0.06 -0.04 1.89 1.65 2b4iA1 ILE 439 HG12 -0.06 0.06 -0.17 -0.04 1.49 1.28 2b4iA1 ILE 439 HG13 0.03 -0.09 -0.44 -0.04 1.21 0.67 2b4iA1 ILE 439 HG23 -0.16 0.05 -0.23 -0.04 0.93 0.55 2b4iA1 ILE 439 HD13 -0.22 -0.00 -0.15 -0.04 0.88 0.46 2b4iA1 THR 440 H -0.02 0.58 0.21 -0.55 8.28 8.50 2b4iA1 THR 440 HA -0.03 0.05 0.46 -0.75 4.39 4.12 2b4iA1 THR 440 HB -0.02 -0.00 0.11 -0.04 4.32 4.37 2b4iA1 THR 440 HG23 -0.01 0.05 0.07 -0.04 1.22 1.29 2b4iA1 ARG 441 H -0.02 0.12 0.21 -0.55 8.46 8.22 2b4iA1 ARG 441 HA -0.00 -0.00 0.33 -0.75 4.34 3.91 2b4iA1 ARG 441 HB2 -0.08 0.20 0.09 -0.04 1.90 2.08 2b4iA1 ARG 441 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.87 2b4iA1 ARG 441 HG2 -0.01 -0.02 -0.07 -0.04 1.67 1.53 2b4iA1 ARG 441 HG3 -0.03 -0.15 -0.51 -0.04 1.67 0.95 2b4iA1 ARG 441 HD2 -0.01 0.07 -0.74 -0.04 3.22 2.49 2b4iA1 ARG 441 HD3 0.00 -0.05 -0.21 -0.04 3.22 2.92 2b4iA1 THR 442 H -0.02 0.28 0.03 -0.55 8.28 8.02 2b4iA1 THR 442 HA 0.10 0.14 0.63 -0.75 4.39 4.51 2b4iA1 THR 442 HB -0.11 -0.11 0.13 -0.04 4.32 4.19 2b4iA1 THR 442 HG23 -0.42 0.06 -0.32 -0.04 1.22 0.50 2b4iA1 ARG 443 H 0.23 0.17 0.13 -0.55 8.46 8.44 2b4iA1 ARG 443 HA 0.06 0.15 0.57 -0.75 4.34 4.38 2b4iA1 ARG 443 HB2 0.07 0.02 0.16 -0.04 1.90 2.11 2b4iA1 ARG 443 HB3 0.10 -0.00 0.09 -0.04 1.80 1.96 2b4iA1 ARG 443 HG2 0.21 -0.02 -0.09 -0.04 1.67 1.73 2b4iA1 ARG 443 HG3 0.10 0.01 -0.03 -0.04 1.67 1.71 2b4iA1 ARG 443 HD2 0.06 0.01 0.03 -0.04 3.22 3.28 2b4iA1 ARG 443 HD3 0.13 -0.00 0.05 -0.04 3.22 3.36 2b4iA1 VAL 444 H 0.07 0.04 -0.44 -0.55 8.24 7.36 2b4iA1 VAL 444 HA 0.08 0.14 0.63 -0.75 4.13 4.23 2b4iA1 VAL 444 HB 0.02 -0.03 0.09 -0.04 2.12 2.15 2b4iA1 VAL 444 HG13 0.13 0.01 -0.21 -0.04 0.97 0.86 2b4iA1 VAL 444 HG23 0.31 -0.01 -0.03 -0.04 0.95 1.19 2b4iA1 SER 445 H -0.02 0.34 0.26 -0.55 8.46 8.50 2b4iA1 SER 445 HA -0.10 0.11 0.66 -0.75 4.49 4.40 2b4iA1 SER 445 HB2 -0.05 -0.08 0.08 -0.04 3.95 3.86 2b4iA1 SER 445 HB3 -0.03 0.12 -0.20 -0.04 3.93 3.77 2b4iA1 ARG 446 H -0.16 0.16 0.09 -0.55 8.46 8.00 2b4iA1 ARG 446 HA -0.25 -0.03 0.32 -0.75 4.34 3.63 2b4iA1 ARG 446 HB2 -0.05 0.21 -0.04 -0.04 1.90 1.98 2b4iA1 ARG 446 HB3 -0.03 -0.03 0.20 -0.04 1.80 1.90 2b4iA1 ARG 446 HG2 -0.05 -0.08 -0.19 -0.04 1.67 1.31 2b4iA1 ARG 446 HG3 -0.02 0.03 -0.08 -0.04 1.67 1.56 2b4iA1 ARG 446 HD2 -0.06 -0.01 0.03 -0.04 3.22 3.13 2b4iA1 ARG 446 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 2b4iA1 LEU 447 H -0.56 0.40 -0.09 -0.55 8.37 7.58 2b4iA1 LEU 447 HA -0.21 0.16 0.86 -0.75 4.35 4.41 2b4iA1 LEU 447 HB2 -1.78 -0.02 -0.05 -0.04 1.64 -0.24 2b4iA1 LEU 447 HB3 -0.67 0.04 -0.08 -0.04 1.64 0.88 2b4iA1 LEU 447 HG -0.24 0.10 -0.21 -0.04 1.64 1.25 2b4iA1 LEU 447 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.73 2b4iA1 LEU 447 HD23 0.10 0.02 -0.01 -0.04 0.89 0.95 2b4iA1 TYR 448 H 0.08 0.17 0.17 -0.55 8.29 8.17 2b4iA1 TYR 448 HA 0.04 0.17 1.04 -0.75 4.56 5.06 2b4iA1 TYR 448 HB2 0.02 -0.02 0.13 -0.04 3.06 3.16 2b4iA1 TYR 448 HB3 0.04 -0.00 0.01 -0.04 2.98 2.99 2b4iA1 TYR 448 HD2 0.01 0.11 -0.07 -0.04 7.15 7.15 2b4iA1 TYR 448 HE2 -0.00 0.00 -0.16 -0.04 6.85 6.65 2b4iA1 GLY 449 H 0.24 0.25 0.31 -0.55 8.43 8.69 2b4iA1 GLY 449 HA2 0.14 0.04 0.36 -0.51 4.01 4.04 2b4iA1 GLY 449 HA3 0.19 0.15 0.70 -0.51 4.01 4.54 2b4iA1 LEU 450 H 0.03 0.54 0.17 -0.55 8.37 8.56 2b4iA1 LEU 450 HA -0.06 0.23 0.90 -0.75 4.35 4.66 2b4iA1 LEU 450 HB2 -0.03 -0.02 -0.19 -0.04 1.64 1.35 2b4iA1 LEU 450 HB3 -0.05 -0.08 0.07 -0.04 1.64 1.53 2b4iA1 LEU 450 HG -0.06 0.10 -0.33 -0.04 1.64 1.30 2b4iA1 LEU 450 HD13 -0.06 0.04 -0.32 -0.04 0.93 0.55 2b4iA1 LEU 450 HD23 -0.27 0.00 -0.18 -0.04 0.89 0.40 2b4iA1 PRO 451 HA -0.20 0.29 0.63 -0.51 4.44 4.65 2b4iA1 PRO 451 HB2 -0.38 -0.10 -0.08 -0.04 2.28 1.69 2b4iA1 PRO 451 HB3 -0.45 0.03 -0.02 -0.04 2.02 1.54 2b4iA1 PRO 451 HG2 -0.96 0.09 -0.13 -0.04 2.03 0.99 2b4iA1 PRO 451 HG3 -1.81 0.02 -0.20 -0.04 2.03 0.00 2b4iA1 PRO 451 HD2 -0.27 0.19 0.15 -0.04 3.68 3.71 2b4iA1 PRO 451 HD3 -0.33 0.30 0.08 -0.04 3.65 3.66 2b4iA1 ALA 452 H -0.29 0.47 0.17 -0.55 8.40 8.21 2b4iA1 ALA 452 HA -1.01 0.14 0.44 -0.75 4.34 3.16 2b4iA1 ALA 452 HB3 -1.00 0.01 -0.16 -0.04 1.41 0.22 2b4iA1 ALA 453 H -0.33 0.04 -0.57 -0.55 8.40 6.99 2b4iA1 ALA 453 HA -0.50 0.09 0.40 -0.75 4.34 3.57 2b4iA1 ALA 453 HB3 -0.41 0.01 -0.07 -0.04 1.41 0.90 2b4iA1 ASN 454 H -0.18 0.14 -0.26 -0.55 8.53 7.68 2b4iA1 ASN 454 HA -0.05 0.15 0.52 -0.75 4.76 4.63 2b4iA1 ASN 454 HB2 0.06 0.11 -0.40 -0.04 2.88 2.61 2b4iA1 ASN 454 HB3 -0.02 0.09 0.01 -0.04 2.79 2.82 2b4iA1 ASN 454 HD21 -0.02 -0.07 0.04 -0.04 7.03 6.94 2b4iA1 ASN 454 HD22 -0.00 0.43 -0.13 -0.04 7.74 7.99 2b4iA1 PRO 455 HA -0.02 0.17 0.35 -0.51 4.44 4.43 2b4iA1 PRO 455 HB2 -0.29 -0.01 -0.11 -0.04 2.28 1.82 2b4iA1 PRO 455 HB3 -0.15 0.16 -0.07 -0.04 2.02 1.92 2b4iA1 PRO 455 HG2 0.12 -0.01 -0.21 -0.04 2.03 1.90 2b4iA1 PRO 455 HG3 -0.10 0.06 -0.18 -0.04 2.03 1.77 2b4iA1 PRO 455 HD2 -0.09 0.18 -0.32 -0.04 3.68 3.41 2b4iA1 PRO 455 HD3 -0.24 0.04 -0.49 -0.04 3.65 2.92 2b4iA1 ASN 456 H 0.06 0.04 -0.39 -0.55 8.53 7.71 2b4iA1 ASN 456 HA 0.15 0.19 0.72 -0.75 4.76 5.07 2b4iA1 ASN 456 HB2 -0.01 -0.05 -0.05 -0.04 2.88 2.73 2b4iA1 ASN 456 HB3 -0.15 0.18 -0.02 -0.04 2.79 2.76 2b4iA1 ASN 456 HD21 0.13 0.50 0.01 -0.04 7.03 7.62 2b4iA1 ASN 456 HD22 0.04 -0.02 -0.05 -0.04 7.74 7.67 2b4iA1 ASN 457 H 0.01 0.16 -0.19 -0.55 8.53 7.97 2b4iA1 ASN 457 HA -0.02 -0.04 0.35 -0.75 4.76 4.29 2b4iA1 ASN 457 HB2 0.02 0.13 -0.32 -0.04 2.88 2.67 2b4iA1 ASN 457 HB3 0.01 0.09 -0.28 -0.04 2.79 2.57 2b4iA1 ASN 457 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.92 2b4iA1 ASN 457 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 2b4iA1 GLY 458 H -0.06 0.04 -0.21 -0.55 8.43 7.66 2b4iA1 GLY 458 HA2 -0.07 -0.02 0.29 -0.51 4.01 3.70 2b4iA1 GLY 458 HA3 -0.08 0.06 0.39 -0.51 4.01 3.88 2b4iA1 LYS 459 H -0.20 0.56 -0.58 -0.55 8.42 7.64 2b4iA1 LYS 459 HA -0.27 -0.00 0.48 -0.75 4.32 3.77 2b4iA1 LYS 459 HB2 -0.59 0.08 0.02 -0.04 1.87 1.34 2b4iA1 LYS 459 HB3 -0.55 -0.05 0.09 -0.04 1.79 1.24 2b4iA1 LYS 459 HG2 -0.26 -0.08 0.07 -0.04 1.46 1.15 2b4iA1 LYS 459 HG3 -0.24 0.20 0.07 -0.04 1.46 1.45 2b4iA1 LYS 459 HD2 -0.66 0.02 0.03 -0.04 1.69 1.03 2b4iA1 LYS 459 HD3 -0.46 0.03 0.07 -0.04 1.68 1.28 2b4iA1 LYS 459 HE2 -0.03 -0.04 0.08 -0.04 2.99 2.96 2b4iA1 LYS 459 HE3 -0.12 -0.04 0.05 -0.04 2.99 2.84 2b4iA1 GLU 460 H -0.43 0.10 0.21 -0.55 8.60 7.93 2b4iA1 GLU 460 HA -0.19 0.13 0.58 -0.75 4.29 4.06 2b4iA1 GLU 460 HB2 -0.34 -0.04 0.15 -0.04 2.09 1.81 2b4iA1 GLU 460 HB3 -0.04 -0.00 0.00 -0.04 1.99 1.91 2b4iA1 GLU 460 HG2 -0.11 0.03 0.04 -0.04 2.34 2.26 2b4iA1 GLU 460 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2b4iA1 TYR 461 H -0.72 0.14 0.01 -0.55 8.29 7.17 2b4iA1 TYR 461 HA -0.59 0.17 0.42 -0.75 4.56 3.82 2b4iA1 TYR 461 HB2 -0.62 -0.00 -0.01 -0.04 3.06 2.38 2b4iA1 TYR 461 HB3 -1.08 0.14 -0.26 -0.04 2.98 1.74 2b4iA1 TYR 461 HD2 -0.24 0.05 -0.54 -0.04 7.15 6.38 2b4iA1 TYR 461 HE2 -0.06 -0.01 -0.10 -0.04 6.85 6.64 2b4iA1 TYR 462 H -0.52 0.94 0.37 -0.55 8.29 8.52 2b4iA1 TYR 462 HA -0.26 0.13 0.84 -0.75 4.56 4.51 2b4iA1 TYR 462 HB2 -1.63 -0.00 -0.02 -0.04 3.06 1.37 2b4iA1 TYR 462 HB3 -0.57 -0.00 -0.09 -0.04 2.98 2.28 2b4iA1 TYR 462 HD2 -0.27 -0.04 -0.01 -0.04 7.15 6.79 2b4iA1 TYR 462 HE2 0.12 0.03 0.06 -0.04 6.85 7.02 2b4iA1 GLU 463 H 0.03 0.19 0.15 -0.55 8.60 8.42 2b4iA1 GLU 463 HA -0.01 0.44 1.19 -0.75 4.29 5.16 2b4iA1 GLU 463 HB2 0.11 -0.00 -0.21 -0.04 2.09 1.94 2b4iA1 GLU 463 HB3 0.07 -0.03 0.03 -0.04 1.99 2.02 2b4iA1 GLU 463 HG2 -0.01 -0.07 -0.36 -0.04 2.34 1.86 2b4iA1 GLU 463 HG3 -0.07 0.08 -0.19 -0.04 2.34 2.11 2b4iA1 VAL 464 H 0.05 0.76 0.24 -0.55 8.24 8.74 2b4iA1 VAL 464 HA 0.02 0.15 0.74 -0.75 4.13 4.29 2b4iA1 VAL 464 HB 0.08 -0.02 -0.03 -0.04 2.12 2.11 2b4iA1 VAL 464 HG13 0.06 -0.01 -0.28 -0.04 0.97 0.70 2b4iA1 VAL 464 HG23 -0.02 0.00 -0.36 -0.04 0.95 0.53 2b4iA1 ALA 465 H -0.00 0.17 0.17 -0.55 8.40 8.19 2b4iA1 ALA 465 HA -0.06 0.21 1.06 -0.75 4.34 4.80 2b4iA1 ALA 465 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 2b4iA1 GLY 466 H -0.05 0.66 0.40 -0.55 8.43 8.89 2b4iA1 GLY 466 HA2 -0.02 0.13 0.71 -0.51 4.01 4.32 2b4iA1 GLY 466 HA3 -0.07 -0.00 0.52 -0.51 4.01 3.95 2b4iA1 ARG 467 H 0.03 0.43 0.36 -0.55 8.46 8.73 2b4iA1 ARG 467 HA 0.01 0.15 0.79 -0.75 4.34 4.53 2b4iA1 ARG 467 HB2 -0.04 0.10 0.11 -0.04 1.90 2.03 2b4iA1 ARG 467 HB3 -0.01 0.05 -0.00 -0.04 1.80 1.80 2b4iA1 ARG 467 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 2b4iA1 ARG 467 HG3 0.02 -0.01 -0.17 -0.04 1.67 1.47 2b4iA1 ARG 467 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.09 2b4iA1 ARG 467 HD3 -0.01 0.03 -0.08 -0.04 3.22 3.11 2b4iA1 PHE 468 H -0.23 0.58 0.42 -0.55 8.34 8.55 2b4iA1 PHE 468 HA 0.06 0.27 1.09 -0.75 4.62 5.29 2b4iA1 PHE 468 HB2 0.10 0.10 0.13 -0.04 3.15 3.45 2b4iA1 PHE 468 HB3 0.18 -0.08 -0.12 -0.04 3.06 3.00 2b4iA1 PHE 468 HD2 0.09 0.01 -0.26 -0.04 7.28 7.08 2b4iA1 PHE 468 HE2 0.11 0.00 -0.20 -0.04 7.38 7.26 2b4iA1 PHE 468 HZ -0.46 -0.06 -0.19 -0.04 7.32 6.56 2b4iA1 SER 469 H 0.25 0.67 0.44 -0.55 8.46 9.27 2b4iA1 SER 469 HA 0.03 0.29 0.99 -0.75 4.49 5.05 2b4iA1 SER 469 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 2b4iA1 SER 469 HB3 0.06 -0.04 0.11 -0.04 3.93 4.02 2b4iA1 LEU 470 H 0.14 0.54 0.38 -0.55 8.37 8.88 2b4iA1 LEU 470 HA 0.09 0.29 0.52 -0.75 4.35 4.49 2b4iA1 LEU 470 HB2 0.09 -0.01 0.01 -0.04 1.64 1.69 2b4iA1 LEU 470 HB3 0.14 0.01 -0.14 -0.04 1.64 1.61 2b4iA1 LEU 470 HG 0.38 0.02 -0.10 -0.04 1.64 1.91 2b4iA1 LEU 470 HD13 0.20 0.00 -0.36 -0.04 0.93 0.73 2b4iA1 LEU 470 HD23 -0.07 -0.01 -0.18 -0.04 0.89 0.59 2b4iA1 ILE 471 H 0.05 0.57 0.27 -0.55 8.25 8.60 2b4iA1 ILE 471 HA -0.01 0.35 1.10 -0.75 4.18 4.87 2b4iA1 ILE 471 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 2b4iA1 ILE 471 HG12 -0.02 0.04 -0.10 -0.04 1.49 1.37 2b4iA1 ILE 471 HG13 0.01 -0.02 -0.22 -0.04 1.21 0.94 2b4iA1 ILE 471 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.66 2b4iA1 ILE 471 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.73 2b4iA1 SER 472 H 0.01 0.72 0.38 -0.55 8.46 9.03 2b4iA1 SER 472 HA 0.12 0.33 1.16 -0.75 4.49 5.34 2b4iA1 SER 472 HB2 0.21 -0.05 -0.08 -0.04 3.95 3.99 2b4iA1 SER 472 HB3 0.34 -0.01 0.11 -0.04 3.93 4.32 2b4iA1 LEU 473 H 0.17 0.55 0.36 -0.55 8.37 8.90 2b4iA1 LEU 473 HA 0.15 0.16 0.91 -0.75 4.35 4.81 2b4iA1 LEU 473 HB2 0.02 -0.04 0.09 -0.04 1.64 1.66 2b4iA1 LEU 473 HB3 0.09 -0.03 0.28 -0.04 1.64 1.94 2b4iA1 LEU 473 HG 0.03 0.01 -0.20 -0.04 1.64 1.45 2b4iA1 LEU 473 HD13 0.11 0.05 -0.17 -0.04 0.93 0.88 2b4iA1 LEU 473 HD23 -0.48 -0.02 -0.04 -0.04 0.89 0.31 2b4iA1 VAL 474 H 0.25 0.63 0.39 -0.55 8.24 8.96 2b4iA1 VAL 474 HA 0.42 0.20 1.07 -0.75 4.13 5.07 2b4iA1 VAL 474 HB 0.12 0.04 0.08 -0.04 2.12 2.31 2b4iA1 VAL 474 HG13 0.23 0.04 -0.26 -0.04 0.97 0.94 2b4iA1 VAL 474 HG23 0.14 0.02 -0.07 -0.04 0.95 1.00 2b4iA1 PRO 475 HA -1.01 0.08 0.59 -0.51 4.44 3.59 2b4iA1 PRO 475 HB2 -0.23 0.06 0.06 -0.04 2.28 2.13 2b4iA1 PRO 475 HB3 -0.49 0.01 0.15 -0.04 2.02 1.65 2b4iA1 PRO 475 HG2 -0.21 0.01 0.10 -0.04 2.03 1.89 2b4iA1 PRO 475 HG3 -0.99 -0.00 0.09 -0.04 2.03 1.08 2b4iA1 PRO 475 HD2 -0.02 0.11 0.21 -0.04 3.68 3.94 2b4iA1 PRO 475 HD3 0.15 0.16 0.27 -0.04 3.65 4.19 2b4iA1 SER 476 H -0.36 1.03 0.40 -0.55 8.46 8.98 2b4iA1 SER 476 HA -0.06 0.09 0.56 -0.75 4.49 4.32 2b4iA1 SER 476 HB2 -0.13 -0.03 -0.10 -0.04 3.95 3.66 2b4iA1 SER 476 HB3 -0.06 -0.02 -0.13 -0.04 3.93 3.68 2b4iA1 ASN 477 H -0.17 0.10 -0.02 -0.55 8.53 7.88 2b4iA1 ASN 477 HA -0.06 0.26 0.69 -0.75 4.76 4.90 2b4iA1 ASN 477 HB2 -0.08 -0.02 0.07 -0.04 2.88 2.81 2b4iA1 ASN 477 HB3 -0.05 0.02 0.06 -0.04 2.79 2.77 2b4iA1 ASN 477 HD21 -0.07 0.03 0.02 -0.04 7.03 6.97 2b4iA1 ASN 477 HD22 -0.10 -0.03 0.05 -0.04 7.74 7.62