============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 1 1.000 0.380 32.873 43.537 -99.200 -91.000 TRP 21 1.040 29.348 10.404 35.012 -99.200 -91.000 TRP6 21 1.020 28.634 10.338 32.754 -99.200 -91.000 HIS 24 0.900 22.046 14.820 44.250 -99.200 -91.000 PHE 26 1.000 16.821 6.946 40.234 -99.200 -91.000 HIS 42 0.900 12.309 24.814 29.357 -99.200 -91.000 PHE 45 1.000 15.961 20.623 22.917 -99.200 -91.000 PHE 54 1.000 18.881 23.429 15.287 -99.200 -91.000 TYR 64 0.840 8.405 15.403 20.739 -99.200 -91.000 HIS 71 0.900 2.479 8.525 23.809 -99.200 -91.000 TYR 72 0.840 10.625 7.062 27.412 -99.200 -91.000 HIS 73 0.900 4.661 1.204 28.111 -99.200 -91.000 TYR 78 0.840 17.531 0.502 33.152 -99.200 -91.000 HIS 79 0.900 14.786 -0.935 29.317 -99.200 -91.000 HIS 83 0.900 17.606 4.073 30.510 -99.200 -91.000 HIS 92 0.900 24.083 19.262 28.797 -99.200 -91.000 PHE 104 1.000 30.352 15.448 17.583 -99.200 -91.000 PHE 114 1.000 13.678 13.905 18.534 -99.200 -91.000 HIS 119 0.900 17.571 5.596 25.170 -99.200 -91.000 HIS 123 0.900 11.873 -1.704 26.708 -99.200 -91.000 PHE 130 1.000 7.467 -12.066 26.896 -99.200 -91.000 TYR 142 0.840 9.008 -1.781 13.418 -99.200 -91.000 HIS 151 0.900 6.636 0.737 19.112 -99.200 -91.000 HIS 152 0.900 12.278 1.656 22.214 -99.200 -91.000 PHE 157 1.000 12.364 10.442 13.819 -99.200 -91.000 PHE 168 1.000 12.935 17.911 15.561 -99.200 -91.000 HIS 195 0.900 29.176 -3.622 23.690 -99.200 -91.000 TYR 222 0.840 26.313 10.574 8.719 -99.200 -91.000 HIS 234 0.900 26.385 0.660 23.251 -99.200 -91.000 TYR 248 0.840 26.470 -0.132 39.284 -99.200 -91.000 TRP 251 1.040 20.432 4.433 37.296 -99.200 -91.000 TRP6 251 1.020 18.356 5.099 36.364 -99.200 -91.000 PHE 259 1.000 17.372 -7.565 32.514 -99.200 -91.000 PHE 260 1.000 15.400 -11.033 39.660 -99.200 -91.000 HIS 280 0.900 11.738 -18.553 42.380 -99.200 -91.000 PHE 291 1.000 26.180 -4.211 32.302 -99.200 -91.000 TYR 294 0.840 33.759 -11.517 30.550 -99.200 -91.000 HIS 297 0.900 37.783 -1.358 32.426 -99.200 -91.000 TRP 300 1.040 31.450 3.855 30.128 -99.200 -91.000 TRP6 300 1.020 31.312 6.202 29.889 -99.200 -91.000 TRP 303 1.040 33.779 8.434 25.830 -99.200 -91.000 TRP6 303 1.020 32.773 9.062 23.781 -99.200 -91.000 HIS 308 0.900 44.954 10.120 28.453 -99.200 -91.000 TRP 324 1.040 30.041 -1.852 47.600 -99.200 -91.000 TRP6 324 1.020 27.928 -2.634 46.886 -99.200 -91.000 TYR 325 0.840 27.129 -4.306 42.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g4iA1 PHE 248 HA 0.00 0.00 0.21 -0.75 4.62 4.08 3g4iA1 PHE 248 HB2 0.00 -0.04 0.07 -0.04 3.15 3.15 3g4iA1 PHE 248 HB3 0.00 0.01 0.01 -0.04 3.06 3.04 3g4iA1 PHE 248 HD2 -0.00 0.00 0.03 -0.04 7.28 7.27 3g4iA1 PHE 248 HE2 -0.00 -0.00 0.02 -0.04 7.38 7.35 3g4iA1 PHE 248 HZ -0.00 0.00 0.01 -0.04 7.32 7.29 3g4iA1 GLY 249 H 0.14 0.19 0.06 -0.55 8.43 8.27 3g4iA1 GLY 249 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 3g4iA1 GLY 249 HA3 0.06 0.19 0.79 -0.51 4.01 4.53 3g4iA1 VAL 250 H 0.13 0.14 -0.17 -0.55 8.24 7.80 3g4iA1 VAL 250 HA 0.04 0.16 0.89 -0.75 4.13 4.47 3g4iA1 VAL 250 HB 0.01 0.02 0.02 -0.04 2.12 2.13 3g4iA1 VAL 250 HG13 0.03 0.02 -0.18 -0.04 0.97 0.80 3g4iA1 VAL 250 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 3g4iA1 LYS 251 H 0.02 0.13 0.08 -0.55 8.42 8.10 3g4iA1 LYS 251 HA 0.03 -0.00 0.38 -0.75 4.32 3.97 3g4iA1 LYS 251 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 3g4iA1 LYS 251 HB3 0.01 -0.01 -0.06 -0.04 1.79 1.68 3g4iA1 LYS 251 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 3g4iA1 LYS 251 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 3g4iA1 LYS 251 HD2 0.01 -0.02 -0.20 -0.04 1.69 1.44 3g4iA1 LYS 251 HD3 0.02 0.04 -0.06 -0.04 1.68 1.64 3g4iA1 LYS 251 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 3g4iA1 LYS 251 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 3g4iA1 THR 252 H 0.01 0.08 0.18 -0.55 8.28 8.00 3g4iA1 THR 252 HA -0.05 0.19 0.61 -0.75 4.39 4.39 3g4iA1 THR 252 HB 0.01 0.13 0.18 -0.04 4.32 4.60 3g4iA1 THR 252 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.14 3g4iA1 GLU 253 H -0.03 0.20 0.16 -0.55 8.60 8.38 3g4iA1 GLU 253 HA -0.02 0.15 0.40 -0.75 4.29 4.07 3g4iA1 GLU 253 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.15 3g4iA1 GLU 253 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 3g4iA1 GLU 253 HG2 -0.04 0.00 0.07 -0.04 2.34 2.33 3g4iA1 GLU 253 HG3 -0.03 0.04 0.04 -0.04 2.34 2.35 3g4iA1 GLN 254 H -0.01 0.09 -0.07 -0.55 8.47 7.94 3g4iA1 GLN 254 HA -0.01 0.10 0.48 -0.75 4.36 4.18 3g4iA1 GLN 254 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.22 3g4iA1 GLN 254 HB3 -0.00 0.00 0.04 -0.04 2.02 2.02 3g4iA1 GLN 254 HG2 -0.00 0.05 0.04 -0.04 2.40 2.44 3g4iA1 GLN 254 HG3 -0.01 -0.03 0.07 -0.04 2.39 2.38 3g4iA1 GLN 254 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 3g4iA1 GLN 254 HE22 -0.00 -0.12 0.03 -0.04 7.69 7.56 3g4iA1 GLU 255 H -0.00 0.02 -0.28 -0.55 8.60 7.79 3g4iA1 GLU 255 HA 0.00 0.10 0.42 -0.75 4.29 4.06 3g4iA1 GLU 255 HB2 0.01 0.02 0.10 -0.04 2.09 2.17 3g4iA1 GLU 255 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 3g4iA1 GLU 255 HG2 0.01 0.08 0.03 -0.04 2.34 2.41 3g4iA1 GLU 255 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 3g4iA1 ASP 256 H -0.00 0.48 -0.29 -0.55 8.40 8.04 3g4iA1 ASP 256 HA 0.01 0.04 0.50 -0.75 4.63 4.42 3g4iA1 ASP 256 HB2 -0.00 0.04 0.02 -0.04 2.71 2.73 3g4iA1 ASP 256 HB3 -0.00 0.10 0.13 -0.04 2.70 2.88 3g4iA1 VAL 257 H 0.00 0.55 -0.07 -0.55 8.24 8.17 3g4iA1 VAL 257 HA 0.01 0.03 0.47 -0.75 4.13 3.89 3g4iA1 VAL 257 HB 0.00 0.09 0.17 -0.04 2.12 2.35 3g4iA1 VAL 257 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 3g4iA1 VAL 257 HG23 -0.00 0.05 0.05 -0.04 0.95 1.00 3g4iA1 LEU 258 H 0.00 0.60 -0.16 -0.55 8.37 8.27 3g4iA1 LEU 258 HA 0.01 -0.03 0.39 -0.75 4.35 3.97 3g4iA1 LEU 258 HB2 0.00 0.03 -0.02 -0.04 1.64 1.61 3g4iA1 LEU 258 HB3 0.01 0.09 0.14 -0.04 1.64 1.84 3g4iA1 LEU 258 HG 0.01 0.02 -0.28 -0.04 1.64 1.34 3g4iA1 LEU 258 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 3g4iA1 LEU 258 HD23 0.00 0.00 -0.11 -0.04 0.89 0.74 3g4iA1 ALA 259 H 0.01 0.61 -0.14 -0.55 8.40 8.34 3g4iA1 ALA 259 HA 0.02 -0.01 0.36 -0.75 4.34 3.95 3g4iA1 ALA 259 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 3g4iA1 LYS 260 H 0.01 0.53 -0.22 -0.55 8.42 8.18 3g4iA1 LYS 260 HA 0.01 0.04 0.53 -0.75 4.32 4.15 3g4iA1 LYS 260 HB2 0.01 0.09 0.16 -0.04 1.87 2.09 3g4iA1 LYS 260 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 3g4iA1 LYS 260 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 3g4iA1 LYS 260 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 3g4iA1 LYS 260 HD2 0.01 0.01 -0.09 -0.04 1.69 1.57 3g4iA1 LYS 260 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3g4iA1 LYS 260 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 3g4iA1 LYS 260 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 3g4iA1 GLU 261 H 0.02 0.49 -0.16 -0.55 8.60 8.39 3g4iA1 GLU 261 HA 0.02 0.02 0.44 -0.75 4.29 4.01 3g4iA1 GLU 261 HB2 0.02 0.15 0.14 -0.04 2.09 2.35 3g4iA1 GLU 261 HB3 0.03 -0.11 -0.02 -0.04 1.99 1.85 3g4iA1 GLU 261 HG2 0.04 0.13 0.04 -0.04 2.34 2.51 3g4iA1 GLU 261 HG3 0.05 -0.07 -0.06 -0.04 2.34 2.22 3g4iA1 LEU 262 H 0.01 0.50 -0.23 -0.55 8.37 8.10 3g4iA1 LEU 262 HA -0.01 -0.01 0.40 -0.75 4.35 3.98 3g4iA1 LEU 262 HB2 0.01 0.14 0.09 -0.04 1.64 1.84 3g4iA1 LEU 262 HB3 0.01 -0.04 0.07 -0.04 1.64 1.63 3g4iA1 LEU 262 HG 0.00 0.04 -0.04 -0.04 1.64 1.60 3g4iA1 LEU 262 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.75 3g4iA1 LEU 262 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.75 3g4iA1 GLU 263 H 0.00 0.40 -0.53 -0.55 8.60 7.93 3g4iA1 GLU 263 HA 0.01 0.05 0.57 -0.75 4.29 4.17 3g4iA1 GLU 263 HB2 0.00 0.16 0.08 -0.04 2.09 2.30 3g4iA1 GLU 263 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 3g4iA1 GLU 263 HG2 0.01 -0.06 0.05 -0.04 2.34 2.31 3g4iA1 GLU 263 HG3 0.01 0.21 0.14 -0.04 2.34 2.66 3g4iA1 ASP 264 H -0.02 0.45 -0.33 -0.55 8.40 7.96 3g4iA1 ASP 264 HA -0.00 0.16 0.78 -0.75 4.63 4.82 3g4iA1 ASP 264 HB2 -0.09 0.10 0.11 -0.04 2.71 2.79 3g4iA1 ASP 264 HB3 -0.07 -0.05 0.13 -0.04 2.70 2.66 3g4iA1 VAL 265 H 0.02 0.49 -0.43 -0.55 8.24 7.76 3g4iA1 VAL 265 HA 0.02 -0.01 0.33 -0.75 4.13 3.72 3g4iA1 VAL 265 HB 0.00 0.10 0.15 -0.04 2.12 2.33 3g4iA1 VAL 265 HG13 0.06 0.01 -0.09 -0.04 0.97 0.92 3g4iA1 VAL 265 HG23 -0.04 -0.02 0.01 -0.04 0.95 0.85 3g4iA1 ASN 266 H 0.08 0.12 -0.41 -0.55 8.53 7.78 3g4iA1 ASN 266 HA 0.15 0.19 0.57 -0.75 4.76 4.92 3g4iA1 ASN 266 HB2 0.06 0.00 -0.01 -0.04 2.88 2.90 3g4iA1 ASN 266 HB3 0.04 0.03 0.12 -0.04 2.79 2.93 3g4iA1 ASN 266 HD21 0.10 -0.00 -0.03 -0.04 7.03 7.05 3g4iA1 ASN 266 HD22 0.06 0.01 -0.01 -0.04 7.74 7.76 3g4iA1 LYS 267 H 0.07 0.49 -0.43 -0.55 8.42 7.99 3g4iA1 LYS 267 HA 0.11 0.15 0.90 -0.75 4.32 4.73 3g4iA1 LYS 267 HB2 0.02 0.04 -0.02 -0.04 1.87 1.87 3g4iA1 LYS 267 HB3 0.06 0.05 -0.08 -0.04 1.79 1.78 3g4iA1 LYS 267 HG2 0.04 0.03 -0.10 -0.04 1.46 1.40 3g4iA1 LYS 267 HG3 0.04 -0.09 -0.22 -0.04 1.46 1.15 3g4iA1 LYS 267 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 3g4iA1 LYS 267 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 3g4iA1 LYS 267 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 3g4iA1 LYS 267 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 3g4iA1 TRP 268 H 0.30 0.14 0.12 -0.55 7.97 7.99 3g4iA1 TRP 268 HA -0.01 0.04 0.53 -0.75 4.62 4.43 3g4iA1 TRP 268 HB2 -0.02 0.03 0.14 -0.04 3.23 3.34 3g4iA1 TRP 268 HB3 -0.03 -0.01 0.08 -0.04 3.23 3.23 3g4iA1 TRP 268 HD1 -0.09 0.01 -0.06 -0.04 7.22 7.04 3g4iA1 TRP 268 HE1 -0.27 0.13 -0.24 -0.04 10.20 9.78 3g4iA1 TRP 268 HE3 0.01 0.01 -0.04 -0.04 7.59 7.53 3g4iA1 TRP 268 HZ2 -0.27 0.03 -0.05 -0.04 7.44 7.11 3g4iA1 TRP 268 HZ3 0.05 0.19 0.06 -0.04 7.13 7.39 3g4iA1 TRP 268 HH2 0.24 0.03 -0.09 -0.04 7.19 7.33 3g4iA1 GLY 269 H -0.39 0.13 0.20 -0.55 8.43 7.82 3g4iA1 GLY 269 HA2 -0.11 -0.04 0.36 -0.51 4.01 3.71 3g4iA1 GLY 269 HA3 -0.01 0.13 0.73 -0.51 4.01 4.35 3g4iA1 LEU 270 H -0.10 0.27 -0.01 -0.55 8.37 7.99 3g4iA1 LEU 270 HA -0.17 0.06 0.46 -0.75 4.35 3.95 3g4iA1 LEU 270 HB2 -0.06 0.33 0.06 -0.04 1.64 1.93 3g4iA1 LEU 270 HB3 -0.09 -0.09 0.04 -0.04 1.64 1.46 3g4iA1 LEU 270 HG -0.05 -0.15 -0.49 -0.04 1.64 0.91 3g4iA1 LEU 270 HD13 -0.06 -0.00 -0.25 -0.04 0.93 0.59 3g4iA1 LEU 270 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.69 3g4iA1 HIS 271 H -0.21 0.21 0.10 -0.55 8.41 7.96 3g4iA1 HIS 271 HA -0.01 0.11 0.56 -0.75 4.63 4.53 3g4iA1 HIS 271 HB2 -0.01 0.03 0.22 -0.04 3.26 3.46 3g4iA1 HIS 271 HB3 -0.00 -0.12 0.16 -0.04 3.20 3.19 3g4iA1 HIS 271 HD2 -0.00 0.06 -0.05 -0.04 6.97 6.93 3g4iA1 HIS 271 HE1 -0.00 0.02 0.01 -0.04 7.75 7.74 3g4iA1 VAL 272 H -0.03 0.53 0.08 -0.55 8.24 8.26 3g4iA1 VAL 272 HA -0.08 0.08 0.17 -0.75 4.13 3.54 3g4iA1 VAL 272 HB -0.11 0.12 -0.03 -0.04 2.12 2.06 3g4iA1 VAL 272 HG13 -0.40 0.02 -0.03 -0.04 0.97 0.51 3g4iA1 VAL 272 HG23 -0.14 0.00 -0.09 -0.04 0.95 0.68 3g4iA1 PHE 273 H -0.09 0.14 -0.11 -0.55 8.34 7.73 3g4iA1 PHE 273 HA -0.11 0.10 0.54 -0.75 4.62 4.40 3g4iA1 PHE 273 HB2 -0.17 -0.00 0.04 -0.04 3.15 2.98 3g4iA1 PHE 273 HB3 -0.17 0.06 0.02 -0.04 3.06 2.92 3g4iA1 PHE 273 HD2 -0.28 -0.01 0.03 -0.04 7.28 6.98 3g4iA1 PHE 273 HE2 -0.84 0.06 0.01 -0.04 7.38 6.57 3g4iA1 PHE 273 HZ -2.85 0.03 -0.10 -0.04 7.32 4.36 3g4iA1 ARG 274 H 0.07 0.11 -0.26 -0.55 8.46 7.83 3g4iA1 ARG 274 HA 0.02 0.09 0.54 -0.75 4.34 4.22 3g4iA1 ARG 274 HB2 0.01 -0.04 0.09 -0.04 1.90 1.93 3g4iA1 ARG 274 HB3 0.06 0.11 0.04 -0.04 1.80 1.97 3g4iA1 ARG 274 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 3g4iA1 ARG 274 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 3g4iA1 ARG 274 HD2 0.00 0.02 -0.00 -0.04 3.22 3.19 3g4iA1 ARG 274 HD3 0.04 0.03 -0.06 -0.04 3.22 3.18 3g4iA1 ILE 275 H 0.01 0.48 -0.14 -0.55 8.25 8.05 3g4iA1 ILE 275 HA 0.00 0.03 0.42 -0.75 4.18 3.89 3g4iA1 ILE 275 HB -0.03 0.08 0.06 -0.04 1.89 1.95 3g4iA1 ILE 275 HG12 -0.00 0.02 -0.07 -0.04 1.49 1.39 3g4iA1 ILE 275 HG13 0.02 -0.03 -0.05 -0.04 1.21 1.11 3g4iA1 ILE 275 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 3g4iA1 ILE 275 HD13 -0.02 0.01 -0.26 -0.04 0.88 0.57 3g4iA1 ALA 276 H -0.03 0.45 -0.27 -0.55 8.40 8.00 3g4iA1 ALA 276 HA -0.03 -0.06 0.39 -0.75 4.34 3.88 3g4iA1 ALA 276 HB3 -0.02 0.05 0.11 -0.04 1.41 1.52 3g4iA1 GLU 277 H 0.01 0.43 -0.23 -0.55 8.60 8.26 3g4iA1 GLU 277 HA -0.00 0.03 0.48 -0.75 4.29 4.04 3g4iA1 GLU 277 HB2 -0.00 0.08 0.19 -0.04 2.09 2.32 3g4iA1 GLU 277 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 3g4iA1 GLU 277 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 3g4iA1 GLU 277 HG3 0.01 0.06 0.08 -0.04 2.34 2.46 3g4iA1 LEU 278 H -0.00 0.68 0.01 -0.55 8.37 8.51 3g4iA1 LEU 278 HA -0.01 0.02 0.35 -0.75 4.35 3.96 3g4iA1 LEU 278 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 3g4iA1 LEU 278 HB3 0.00 -0.03 0.01 -0.04 1.64 1.57 3g4iA1 LEU 278 HG 0.00 0.08 0.05 -0.04 1.64 1.72 3g4iA1 LEU 278 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.65 3g4iA1 LEU 278 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 3g4iA1 SER 279 H -0.01 0.41 -0.45 -0.55 8.46 7.87 3g4iA1 SER 279 HA -0.01 0.13 0.59 -0.75 4.49 4.44 3g4iA1 SER 279 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.91 3g4iA1 SER 279 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.85 3g4iA1 GLY 280 H -0.01 0.41 -0.41 -0.55 8.43 7.88 3g4iA1 GLY 280 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 3g4iA1 GLY 280 HA3 -0.01 0.06 0.46 -0.51 4.01 4.01 3g4iA1 ASN 281 H -0.01 0.51 0.09 -0.55 8.53 8.58 3g4iA1 ASN 281 HA -0.01 -0.01 0.32 -0.75 4.76 4.30 3g4iA1 ASN 281 HB2 -0.01 -0.04 -0.07 -0.04 2.88 2.73 3g4iA1 ASN 281 HB3 -0.01 0.18 0.14 -0.04 2.79 3.06 3g4iA1 ASN 281 HD21 0.01 -0.04 0.05 -0.04 7.03 7.01 3g4iA1 ASN 281 HD22 0.00 0.05 0.06 -0.04 7.74 7.81 3g4iA1 ARG 282 H -0.02 0.09 -0.44 -0.55 8.46 7.54 3g4iA1 ARG 282 HA -0.03 0.16 0.71 -0.75 4.34 4.43 3g4iA1 ARG 282 HB2 -0.02 0.23 0.03 -0.04 1.90 2.10 3g4iA1 ARG 282 HB3 -0.03 -0.20 0.17 -0.04 1.80 1.70 3g4iA1 ARG 282 HG2 -0.02 0.18 -0.26 -0.04 1.67 1.53 3g4iA1 ARG 282 HG3 -0.02 0.13 -0.08 -0.04 1.67 1.66 3g4iA1 ARG 282 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 3g4iA1 ARG 282 HD3 -0.03 -0.13 0.05 -0.04 3.22 3.07 3g4iA1 PRO 283 HA -0.04 0.09 0.28 -0.51 4.44 4.26 3g4iA1 PRO 283 HB2 -0.09 0.07 -0.09 -0.04 2.28 2.13 3g4iA1 PRO 283 HB3 -0.07 0.03 -0.03 -0.04 2.02 1.92 3g4iA1 PRO 283 HG2 -0.09 0.03 -0.17 -0.04 2.03 1.77 3g4iA1 PRO 283 HG3 -0.06 0.03 -0.07 -0.04 2.03 1.88 3g4iA1 PRO 283 HD2 -0.04 0.33 -0.54 -0.04 3.68 3.38 3g4iA1 PRO 283 HD3 -0.03 0.08 -0.02 -0.04 3.65 3.64 3g4iA1 LEU 284 H -0.08 0.17 -0.21 -0.55 8.37 7.69 3g4iA1 LEU 284 HA -0.09 0.08 0.39 -0.75 4.35 3.97 3g4iA1 LEU 284 HB2 -0.18 0.08 0.10 -0.04 1.64 1.60 3g4iA1 LEU 284 HB3 -0.10 0.00 0.06 -0.04 1.64 1.56 3g4iA1 LEU 284 HG -0.07 -0.01 -0.20 -0.04 1.64 1.32 3g4iA1 LEU 284 HD13 -0.11 -0.03 -0.13 -0.04 0.93 0.62 3g4iA1 LEU 284 HD23 -0.12 0.02 -0.07 -0.04 0.89 0.69 3g4iA1 THR 285 H -0.05 0.09 -0.24 -0.55 8.28 7.53 3g4iA1 THR 285 HA -0.04 0.07 0.35 -0.75 4.39 4.01 3g4iA1 THR 285 HB -0.04 0.06 0.08 -0.04 4.32 4.39 3g4iA1 THR 285 HG23 -0.05 0.00 -0.10 -0.04 1.22 1.03 3g4iA1 VAL 286 H -0.02 0.56 -0.13 -0.55 8.24 8.09 3g4iA1 VAL 286 HA 0.04 0.03 0.28 -0.75 4.13 3.73 3g4iA1 VAL 286 HB 0.02 -0.03 0.00 -0.04 2.12 2.07 3g4iA1 VAL 286 HG13 -0.01 0.03 0.01 -0.04 0.97 0.96 3g4iA1 VAL 286 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.88 3g4iA1 ILE 287 H -0.02 0.53 -0.13 -0.55 8.25 8.07 3g4iA1 ILE 287 HA -0.01 0.03 0.45 -0.75 4.18 3.89 3g4iA1 ILE 287 HB -0.05 0.15 0.17 -0.04 1.89 2.12 3g4iA1 ILE 287 HG12 -0.03 -0.02 -0.01 -0.04 1.49 1.39 3g4iA1 ILE 287 HG13 -0.03 -0.06 0.02 -0.04 1.21 1.10 3g4iA1 ILE 287 HG23 -0.04 0.02 -0.10 -0.04 0.93 0.76 3g4iA1 ILE 287 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 3g4iA1 MET 288 H -0.01 0.60 -0.12 -0.55 8.47 8.38 3g4iA1 MET 288 HA 0.08 0.02 0.40 -0.75 4.52 4.26 3g4iA1 MET 288 HB2 -0.05 0.14 0.15 -0.04 2.15 2.34 3g4iA1 MET 288 HB3 -0.15 -0.07 -0.05 -0.04 2.03 1.72 3g4iA1 MET 288 HG2 -0.00 -0.02 0.04 -0.04 2.63 2.61 3g4iA1 MET 288 HG3 -0.01 -0.01 -0.02 -0.04 2.56 2.47 3g4iA1 MET 288 HE3 0.12 -0.01 -0.10 -0.04 2.10 2.07 3g4iA1 HIS 289 H 0.08 0.64 -0.16 -0.55 8.41 8.42 3g4iA1 HIS 289 HA -0.04 -0.04 0.35 -0.75 4.63 4.14 3g4iA1 HIS 289 HB2 -0.05 0.03 0.08 -0.04 3.26 3.28 3g4iA1 HIS 289 HB3 -0.02 0.09 0.13 -0.04 3.20 3.36 3g4iA1 HIS 289 HD2 -0.02 -0.02 -0.01 -0.04 6.97 6.88 3g4iA1 HIS 289 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 3g4iA1 THR 290 H 0.05 0.62 -0.14 -0.55 8.28 8.26 3g4iA1 THR 290 HA -0.09 -0.03 0.37 -0.75 4.39 3.89 3g4iA1 THR 290 HB -0.02 0.12 0.17 -0.04 4.32 4.55 3g4iA1 THR 290 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 3g4iA1 ILE 291 H -0.02 0.56 -0.16 -0.55 8.25 8.08 3g4iA1 ILE 291 HA -0.18 0.02 0.38 -0.75 4.18 3.65 3g4iA1 ILE 291 HB 0.03 0.09 0.13 -0.04 1.89 2.10 3g4iA1 ILE 291 HG12 -1.04 -0.00 -0.03 -0.04 1.49 0.38 3g4iA1 ILE 291 HG13 -0.24 -0.01 0.02 -0.04 1.21 0.94 3g4iA1 ILE 291 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.63 3g4iA1 ILE 291 HD13 -0.11 -0.00 -0.14 -0.04 0.88 0.59 3g4iA1 PHE 292 H 0.35 0.74 -0.04 -0.55 8.34 8.83 3g4iA1 PHE 292 HA 0.02 -0.01 0.42 -0.75 4.62 4.30 3g4iA1 PHE 292 HB2 -0.02 0.18 0.13 -0.04 3.15 3.39 3g4iA1 PHE 292 HB3 0.01 -0.14 -0.08 -0.04 3.06 2.81 3g4iA1 PHE 292 HD2 0.05 0.04 -0.06 -0.04 7.28 7.27 3g4iA1 PHE 292 HE2 0.08 0.01 -0.10 -0.04 7.38 7.33 3g4iA1 PHE 292 HZ 0.17 0.01 -0.08 -0.04 7.32 7.37 3g4iA1 GLN 293 H -0.04 0.66 -0.14 -0.55 8.47 8.40 3g4iA1 GLN 293 HA -0.01 -0.10 0.49 -0.75 4.36 3.99 3g4iA1 GLN 293 HB2 -0.14 0.18 0.18 -0.04 2.15 2.33 3g4iA1 GLN 293 HB3 -0.07 -0.03 0.03 -0.04 2.02 1.91 3g4iA1 GLN 293 HG2 -0.52 0.09 0.06 -0.04 2.40 1.98 3g4iA1 GLN 293 HG3 -0.44 -0.02 -0.02 -0.04 2.39 1.87 3g4iA1 GLN 293 HE21 0.11 -0.04 -0.01 -0.04 6.97 6.99 3g4iA1 GLN 293 HE22 0.20 0.01 -0.02 -0.04 7.69 7.84 3g4iA1 GLU 294 H -0.02 0.64 -0.02 -0.55 8.60 8.65 3g4iA1 GLU 294 HA 0.01 0.00 0.38 -0.75 4.29 3.94 3g4iA1 GLU 294 HB2 -0.01 0.11 0.13 -0.04 2.09 2.28 3g4iA1 GLU 294 HB3 0.02 0.06 0.11 -0.04 1.99 2.14 3g4iA1 GLU 294 HG2 0.11 -0.01 -0.05 -0.04 2.34 2.36 3g4iA1 GLU 294 HG3 0.07 -0.00 -0.01 -0.04 2.34 2.35 3g4iA1 ARG 295 H 0.01 0.55 -0.16 -0.55 8.46 8.31 3g4iA1 ARG 295 HA 0.04 0.14 0.63 -0.75 4.34 4.39 3g4iA1 ARG 295 HB2 -0.04 -0.01 0.03 -0.04 1.90 1.84 3g4iA1 ARG 295 HB3 0.01 -0.07 0.11 -0.04 1.80 1.80 3g4iA1 ARG 295 HG2 0.12 0.02 -0.06 -0.04 1.67 1.70 3g4iA1 ARG 295 HG3 0.08 0.11 0.01 -0.04 1.67 1.82 3g4iA1 ARG 295 HD2 0.04 -0.03 -0.10 -0.04 3.22 3.08 3g4iA1 ARG 295 HD3 0.06 -0.06 -0.06 -0.04 3.22 3.11 3g4iA1 ASP 296 H 0.01 0.36 -0.55 -0.55 8.40 7.67 3g4iA1 ASP 296 HA 0.02 0.01 0.36 -0.75 4.63 4.27 3g4iA1 ASP 296 HB2 0.00 0.10 -0.21 -0.04 2.71 2.57 3g4iA1 ASP 296 HB3 -0.01 0.06 0.11 -0.04 2.70 2.82 3g4iA1 LEU 297 H 0.00 0.63 -0.05 -0.55 8.37 8.41 3g4iA1 LEU 297 HA 0.07 0.08 0.36 -0.75 4.35 4.11 3g4iA1 LEU 297 HB2 -0.25 -0.01 0.05 -0.04 1.64 1.38 3g4iA1 LEU 297 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 3g4iA1 LEU 297 HG -0.13 0.07 -0.15 -0.04 1.64 1.39 3g4iA1 LEU 297 HD13 -0.74 -0.01 -0.09 -0.04 0.93 0.05 3g4iA1 LEU 297 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.90 3g4iA1 LEU 298 H 0.12 0.18 -0.22 -0.55 8.37 7.90 3g4iA1 LEU 298 HA 0.20 0.07 0.39 -0.75 4.35 4.25 3g4iA1 LEU 298 HB2 0.09 -0.03 0.03 -0.04 1.64 1.69 3g4iA1 LEU 298 HB3 0.10 0.12 -0.03 -0.04 1.64 1.79 3g4iA1 LEU 298 HG 0.24 -0.00 -0.08 -0.04 1.64 1.75 3g4iA1 LEU 298 HD13 0.13 0.01 -0.16 -0.04 0.93 0.86 3g4iA1 LEU 298 HD23 0.13 0.04 -0.08 -0.04 0.89 0.95 3g4iA1 LYS 299 H 0.04 0.11 -0.20 -0.55 8.42 7.83 3g4iA1 LYS 299 HA 0.02 0.07 0.44 -0.75 4.32 4.09 3g4iA1 LYS 299 HB2 -0.00 0.09 0.13 -0.04 1.87 2.04 3g4iA1 LYS 299 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.76 3g4iA1 LYS 299 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 3g4iA1 LYS 299 HG3 0.03 -0.07 0.01 -0.04 1.46 1.38 3g4iA1 LYS 299 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 3g4iA1 LYS 299 HD3 0.00 0.04 0.03 -0.04 1.68 1.72 3g4iA1 LYS 299 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 3g4iA1 LYS 299 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 3g4iA1 THR 300 H -0.05 0.47 -0.06 -0.55 8.28 8.09 3g4iA1 THR 300 HA -0.20 0.02 0.36 -0.75 4.39 3.82 3g4iA1 THR 300 HB -0.30 0.01 0.12 -0.04 4.32 4.11 3g4iA1 THR 300 HG23 -0.84 -0.03 -0.08 -0.04 1.22 0.23 3g4iA1 PHE 301 H 0.05 0.47 -0.27 -0.55 8.34 8.04 3g4iA1 PHE 301 HA 0.04 0.14 0.71 -0.75 4.62 4.76 3g4iA1 PHE 301 HB2 0.09 0.14 0.05 -0.04 3.15 3.39 3g4iA1 PHE 301 HB3 0.10 -0.05 0.08 -0.04 3.06 3.15 3g4iA1 PHE 301 HD2 0.02 0.07 -0.01 -0.04 7.28 7.31 3g4iA1 PHE 301 HE2 -0.02 -0.00 -0.11 -0.04 7.38 7.21 3g4iA1 PHE 301 HZ -0.00 -0.22 -0.42 -0.04 7.32 6.64 3g4iA1 LYS 302 H 0.05 0.27 -0.47 -0.55 8.42 7.72 3g4iA1 LYS 302 HA 0.06 0.03 0.30 -0.75 4.32 3.95 3g4iA1 LYS 302 HB2 0.07 0.07 -0.09 -0.04 1.87 1.88 3g4iA1 LYS 302 HB3 0.05 -0.09 0.14 -0.04 1.79 1.85 3g4iA1 LYS 302 HG2 0.02 0.09 -0.18 -0.04 1.46 1.35 3g4iA1 LYS 302 HG3 0.02 -0.05 -0.04 -0.04 1.46 1.35 3g4iA1 LYS 302 HD2 0.02 -0.10 0.02 -0.04 1.69 1.59 3g4iA1 LYS 302 HD3 0.02 0.10 0.09 -0.04 1.68 1.85 3g4iA1 LYS 302 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 3g4iA1 LYS 302 HE3 0.00 -0.08 0.02 -0.04 2.99 2.89 3g4iA1 ILE 303 H 0.13 0.38 -0.05 -0.55 8.25 8.16 3g4iA1 ILE 303 HA 0.06 0.20 0.68 -0.75 4.18 4.36 3g4iA1 ILE 303 HB 0.15 -0.16 0.07 -0.04 1.89 1.91 3g4iA1 ILE 303 HG12 0.11 0.34 -0.01 -0.04 1.49 1.89 3g4iA1 ILE 303 HG13 0.24 -0.05 -0.21 -0.04 1.21 1.14 3g4iA1 ILE 303 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 3g4iA1 ILE 303 HD13 0.32 -0.05 -0.15 -0.04 0.88 0.96 3g4iA1 PRO 304 HA 0.04 0.07 0.48 -0.51 4.44 4.52 3g4iA1 PRO 304 HB2 0.01 -0.21 0.05 -0.04 2.28 2.09 3g4iA1 PRO 304 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 3g4iA1 PRO 304 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 3g4iA1 PRO 304 HG3 0.02 0.11 0.06 -0.04 2.03 2.18 3g4iA1 PRO 304 HD2 0.00 0.04 0.18 -0.04 3.68 3.86 3g4iA1 PRO 304 HD3 0.03 0.45 0.31 -0.04 3.65 4.40 3g4iA1 VAL 305 H 0.04 0.17 0.17 -0.55 8.24 8.08 3g4iA1 VAL 305 HA 0.07 0.13 0.34 -0.75 4.13 3.92 3g4iA1 VAL 305 HB 0.08 0.06 0.12 -0.04 2.12 2.34 3g4iA1 VAL 305 HG13 0.03 0.01 -0.01 -0.04 0.97 0.95 3g4iA1 VAL 305 HG23 0.12 0.01 0.00 -0.04 0.95 1.04 3g4iA1 ASP 306 H 0.01 0.09 -0.12 -0.55 8.40 7.83 3g4iA1 ASP 306 HA -0.01 0.09 0.39 -0.75 4.63 4.35 3g4iA1 ASP 306 HB2 -0.00 0.08 -0.00 -0.04 2.71 2.74 3g4iA1 ASP 306 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 3g4iA1 THR 307 H 0.01 0.01 -0.30 -0.55 8.28 7.45 3g4iA1 THR 307 HA 0.01 0.35 0.50 -0.75 4.39 4.50 3g4iA1 THR 307 HB -0.01 0.13 -0.03 -0.04 4.32 4.37 3g4iA1 THR 307 HG23 -0.03 0.04 -0.54 -0.04 1.22 0.64 3g4iA1 LEU 308 H 0.00 0.48 -0.24 -0.55 8.37 8.07 3g4iA1 LEU 308 HA -0.03 0.03 0.37 -0.75 4.35 3.96 3g4iA1 LEU 308 HB2 -0.02 0.03 -0.01 -0.04 1.64 1.61 3g4iA1 LEU 308 HB3 0.02 0.08 0.09 -0.04 1.64 1.79 3g4iA1 LEU 308 HG -0.11 -0.02 -0.26 -0.04 1.64 1.21 3g4iA1 LEU 308 HD13 -0.44 -0.00 -0.05 -0.04 0.93 0.40 3g4iA1 LEU 308 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 3g4iA1 ILE 309 H -0.02 0.54 -0.08 -0.55 8.25 8.14 3g4iA1 ILE 309 HA -0.06 -0.00 0.40 -0.75 4.18 3.76 3g4iA1 ILE 309 HB -0.06 0.07 0.13 -0.04 1.89 1.99 3g4iA1 ILE 309 HG12 -0.11 0.18 0.07 -0.04 1.49 1.58 3g4iA1 ILE 309 HG13 -0.20 -0.03 -0.01 -0.04 1.21 0.93 3g4iA1 ILE 309 HG23 -0.08 -0.01 -0.08 -0.04 0.93 0.72 3g4iA1 ILE 309 HD13 -0.34 -0.02 -0.05 -0.04 0.88 0.43 3g4iA1 THR 310 H -0.00 0.59 -0.18 -0.55 8.28 8.14 3g4iA1 THR 310 HA -0.01 -0.04 0.43 -0.75 4.39 4.01 3g4iA1 THR 310 HB 0.02 0.29 0.21 -0.04 4.32 4.81 3g4iA1 THR 310 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 3g4iA1 TYR 311 H 0.10 0.71 -0.01 -0.55 8.29 8.54 3g4iA1 TYR 311 HA -0.02 0.04 0.42 -0.75 4.56 4.24 3g4iA1 TYR 311 HB2 -0.06 0.14 0.22 -0.04 3.06 3.32 3g4iA1 TYR 311 HB3 -0.09 0.00 0.16 -0.04 2.98 3.02 3g4iA1 TYR 311 HD2 -0.02 0.05 -0.14 -0.04 7.15 6.99 3g4iA1 TYR 311 HE2 0.12 -0.03 -0.14 -0.04 6.85 6.76 3g4iA1 LEU 312 H 0.02 0.69 -0.12 -0.55 8.37 8.42 3g4iA1 LEU 312 HA -0.17 -0.00 0.35 -0.75 4.35 3.78 3g4iA1 LEU 312 HB2 -0.05 0.08 0.15 -0.04 1.64 1.77 3g4iA1 LEU 312 HB3 -0.06 -0.15 -0.02 -0.04 1.64 1.37 3g4iA1 LEU 312 HG -0.02 0.16 0.05 -0.04 1.64 1.79 3g4iA1 LEU 312 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 3g4iA1 LEU 312 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 3g4iA1 MET 313 H -0.06 0.70 -0.08 -0.55 8.47 8.48 3g4iA1 MET 313 HA -0.05 -0.07 0.51 -0.75 4.52 4.17 3g4iA1 MET 313 HB2 -0.03 0.14 0.17 -0.04 2.15 2.38 3g4iA1 MET 313 HB3 -0.03 -0.04 0.03 -0.04 2.03 1.95 3g4iA1 MET 313 HG2 -0.04 -0.09 0.06 -0.04 2.63 2.52 3g4iA1 MET 313 HG3 -0.05 0.16 0.10 -0.04 2.56 2.74 3g4iA1 MET 313 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.97 3g4iA1 THR 314 H -0.09 0.64 -0.13 -0.55 8.28 8.16 3g4iA1 THR 314 HA 0.03 -0.02 0.44 -0.75 4.39 4.09 3g4iA1 THR 314 HB -0.19 0.16 0.18 -0.04 4.32 4.42 3g4iA1 THR 314 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.02 3g4iA1 LEU 315 H -0.39 0.70 -0.04 -0.55 8.37 8.09 3g4iA1 LEU 315 HA -0.18 0.02 0.42 -0.75 4.35 3.86 3g4iA1 LEU 315 HB2 -0.72 0.05 0.06 -0.04 1.64 0.99 3g4iA1 LEU 315 HB3 -0.28 0.07 0.13 -0.04 1.64 1.52 3g4iA1 LEU 315 HG 0.09 -0.04 -0.27 -0.04 1.64 1.37 3g4iA1 LEU 315 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.76 3g4iA1 LEU 315 HD23 -0.02 -0.00 -0.21 -0.04 0.89 0.61 3g4iA1 GLU 316 H -0.05 0.64 -0.09 -0.55 8.60 8.55 3g4iA1 GLU 316 HA 0.16 -0.06 0.45 -0.75 4.29 4.08 3g4iA1 GLU 316 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.11 3g4iA1 GLU 316 HB3 -0.01 0.18 0.20 -0.04 1.99 2.31 3g4iA1 GLU 316 HG2 -0.00 0.16 -0.01 -0.04 2.34 2.45 3g4iA1 GLU 316 HG3 -0.03 -0.11 0.12 -0.04 2.34 2.28 3g4iA1 ASP 317 H 0.04 0.57 -0.18 -0.55 8.40 8.28 3g4iA1 ASP 317 HA 0.01 -0.02 0.43 -0.75 4.63 4.30 3g4iA1 ASP 317 HB2 0.08 0.19 0.17 -0.04 2.71 3.10 3g4iA1 ASP 317 HB3 -0.07 -0.09 0.05 -0.04 2.70 2.56 3g4iA1 HIS 318 H 0.19 0.37 -0.48 -0.55 8.41 7.95 3g4iA1 HIS 318 HA 0.03 0.12 0.82 -0.75 4.63 4.85 3g4iA1 HIS 318 HB2 -0.08 0.13 0.11 -0.04 3.26 3.39 3g4iA1 HIS 318 HB3 -0.05 -0.13 0.12 -0.04 3.20 3.10 3g4iA1 HIS 318 HD2 0.02 -0.05 0.00 -0.04 6.97 6.89 3g4iA1 HIS 318 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.60 3g4iA1 TYR 319 H 0.26 0.45 -0.13 -0.55 8.29 8.32 3g4iA1 TYR 319 HA 0.12 -0.04 0.88 -0.75 4.56 4.76 3g4iA1 TYR 319 HB2 0.02 0.21 0.17 -0.04 3.06 3.41 3g4iA1 TYR 319 HB3 0.04 -0.18 -0.02 -0.04 2.98 2.77 3g4iA1 TYR 319 HD2 -0.02 0.13 -0.12 -0.04 7.15 7.10 3g4iA1 TYR 319 HE2 -0.14 0.04 -0.24 -0.04 6.85 6.46 3g4iA1 HIS 320 H 0.29 0.21 0.17 -0.55 8.41 8.54 3g4iA1 HIS 320 HA 0.05 0.14 0.33 -0.75 4.63 4.40 3g4iA1 HIS 320 HB2 0.10 0.04 0.16 -0.04 3.26 3.53 3g4iA1 HIS 320 HB3 0.06 -0.12 -0.00 -0.04 3.20 3.10 3g4iA1 HIS 320 HD2 0.04 0.02 -0.26 -0.04 6.97 6.72 3g4iA1 HIS 320 HE1 0.07 -0.05 -0.10 -0.04 7.75 7.62 3g4iA1 ALA 321 H 0.07 0.24 0.23 -0.55 8.40 8.38 3g4iA1 ALA 321 HA 0.07 0.05 0.38 -0.75 4.34 4.09 3g4iA1 ALA 321 HB3 0.03 0.03 0.12 -0.04 1.41 1.54 3g4iA1 ASP 322 H 0.08 0.04 -0.24 -0.55 8.40 7.73 3g4iA1 ASP 322 HA 0.04 0.13 0.43 -0.75 4.63 4.48 3g4iA1 ASP 322 HB2 0.05 0.02 0.07 -0.04 2.71 2.80 3g4iA1 ASP 322 HB3 0.03 -0.01 0.04 -0.04 2.70 2.72 3g4iA1 VAL 323 H 0.13 0.32 -0.50 -0.55 8.24 7.64 3g4iA1 VAL 323 HA 0.09 0.08 0.62 -0.75 4.13 4.16 3g4iA1 VAL 323 HB 0.13 0.18 -0.00 -0.04 2.12 2.39 3g4iA1 VAL 323 HG13 0.09 -0.06 -0.15 -0.04 0.97 0.81 3g4iA1 VAL 323 HG23 0.15 0.04 -0.18 -0.04 0.95 0.93 3g4iA1 ALA 324 H 0.05 0.14 0.13 -0.55 8.40 8.17 3g4iA1 ALA 324 HA 0.04 0.14 0.16 -0.75 4.34 3.92 3g4iA1 ALA 324 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 3g4iA1 TYR 325 H 0.06 -0.04 -0.12 -0.55 8.29 7.64 3g4iA1 TYR 325 HA 0.03 0.23 0.96 -0.75 4.56 5.03 3g4iA1 TYR 325 HB2 -0.22 0.00 -0.35 -0.04 3.06 2.45 3g4iA1 TYR 325 HB3 -0.44 -0.05 0.05 -0.04 2.98 2.50 3g4iA1 TYR 325 HD2 -0.87 0.01 -0.09 -0.04 7.15 6.16 3g4iA1 TYR 325 HE2 -0.57 0.01 -0.02 -0.04 6.85 6.23 3g4iA1 HIS 326 H -0.03 0.03 -0.03 -0.55 8.41 7.84 3g4iA1 HIS 326 HA -0.15 0.12 0.50 -0.75 4.63 4.35 3g4iA1 HIS 326 HB2 -0.40 -0.07 0.18 -0.04 3.26 2.94 3g4iA1 HIS 326 HB3 -0.25 0.11 0.17 -0.04 3.20 3.18 3g4iA1 HIS 326 HD2 -0.05 0.08 -0.03 -0.04 6.97 6.92 3g4iA1 HIS 326 HE1 -0.07 -0.00 -0.04 -0.04 7.75 7.59 3g4iA1 ASN 327 H -0.01 0.40 0.13 -0.55 8.53 8.50 3g4iA1 ASN 327 HA 0.23 0.19 0.76 -0.75 4.76 5.19 3g4iA1 ASN 327 HB2 0.07 -0.11 0.06 -0.04 2.88 2.86 3g4iA1 ASN 327 HB3 0.09 0.36 -0.19 -0.04 2.79 3.01 3g4iA1 ASN 327 HD21 0.08 0.09 -0.09 -0.04 7.03 7.06 3g4iA1 ASN 327 HD22 0.06 0.50 -0.19 -0.04 7.74 8.06 3g4iA1 ASN 328 H -0.02 0.30 0.06 -0.55 8.53 8.32 3g4iA1 ASN 328 HA -0.80 0.12 0.38 -0.75 4.76 3.71 3g4iA1 ASN 328 HB2 -0.17 -0.13 0.08 -0.04 2.88 2.62 3g4iA1 ASN 328 HB3 -0.09 0.22 0.16 -0.04 2.79 3.04 3g4iA1 ASN 328 HD21 -0.02 0.06 -0.03 -0.04 7.03 7.00 3g4iA1 ASN 328 HD22 -0.05 -0.10 -0.07 -0.04 7.74 7.48 3g4iA1 ILE 329 H -0.05 0.15 -0.26 -0.55 8.25 7.54 3g4iA1 ILE 329 HA -0.09 0.04 0.40 -0.75 4.18 3.78 3g4iA1 ILE 329 HB 0.10 0.08 0.03 -0.04 1.89 2.07 3g4iA1 ILE 329 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.38 3g4iA1 ILE 329 HG13 0.00 -0.03 0.03 -0.04 1.21 1.17 3g4iA1 ILE 329 HG23 -0.29 0.00 -0.10 -0.04 0.93 0.51 3g4iA1 ILE 329 HD13 0.10 0.03 0.01 -0.04 0.88 0.98 3g4iA1 HIS 330 H 0.04 0.15 -0.13 -0.55 8.41 7.92 3g4iA1 HIS 330 HA -0.45 0.03 0.46 -0.75 4.63 3.92 3g4iA1 HIS 330 HB2 -0.61 0.14 0.19 -0.04 3.26 2.95 3g4iA1 HIS 330 HB3 -0.30 0.05 0.24 -0.04 3.20 3.14 3g4iA1 HIS 330 HD2 -0.07 -0.01 -0.11 -0.04 6.97 6.73 3g4iA1 HIS 330 HE1 -0.09 0.17 0.06 -0.04 7.75 7.85 3g4iA1 ALA 331 H -0.34 0.41 -0.16 -0.55 8.40 7.76 3g4iA1 ALA 331 HA -0.27 0.09 0.42 -0.75 4.34 3.83 3g4iA1 ALA 331 HB3 -0.63 0.05 0.07 -0.04 1.41 0.85 3g4iA1 ALA 332 H -0.23 0.51 -0.20 -0.55 8.40 7.94 3g4iA1 ALA 332 HA -0.12 0.02 0.35 -0.75 4.34 3.83 3g4iA1 ALA 332 HB3 -0.12 -0.00 -0.10 -0.04 1.41 1.15 3g4iA1 ASP 333 H -0.19 0.53 -0.22 -0.55 8.40 7.98 3g4iA1 ASP 333 HA -0.15 -0.03 0.43 -0.75 4.63 4.12 3g4iA1 ASP 333 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 3g4iA1 ASP 333 HB3 -0.39 0.16 0.17 -0.04 2.70 2.60 3g4iA1 VAL 334 H -0.35 0.61 -0.10 -0.55 8.24 7.85 3g4iA1 VAL 334 HA -0.23 0.04 0.40 -0.75 4.13 3.58 3g4iA1 VAL 334 HB -0.22 0.14 0.11 -0.04 2.12 2.12 3g4iA1 VAL 334 HG13 -0.38 -0.03 -0.12 -0.04 0.97 0.40 3g4iA1 VAL 334 HG23 -0.52 0.05 -0.07 -0.04 0.95 0.37 3g4iA1 VAL 335 H -0.13 0.62 -0.16 -0.55 8.24 8.02 3g4iA1 VAL 335 HA -0.02 0.02 0.38 -0.75 4.13 3.76 3g4iA1 VAL 335 HB -0.06 0.10 0.11 -0.04 2.12 2.23 3g4iA1 VAL 335 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.72 3g4iA1 VAL 335 HG23 -0.02 0.07 -0.12 -0.04 0.95 0.83 3g4iA1 GLN 336 H -0.08 0.54 -0.18 -0.55 8.47 8.20 3g4iA1 GLN 336 HA 0.05 0.03 0.31 -0.75 4.36 4.00 3g4iA1 GLN 336 HB2 -0.05 0.01 0.11 -0.04 2.15 2.17 3g4iA1 GLN 336 HB3 -0.10 0.02 0.13 -0.04 2.02 2.03 3g4iA1 GLN 336 HG2 0.08 0.10 0.13 -0.04 2.40 2.66 3g4iA1 GLN 336 HG3 -0.02 -0.10 0.03 -0.04 2.39 2.26 3g4iA1 GLN 336 HE21 0.02 0.26 -0.09 -0.04 6.97 7.12 3g4iA1 GLN 336 HE22 0.09 0.51 0.01 -0.04 7.69 8.27 3g4iA1 SER 337 H -0.12 0.59 -0.16 -0.55 8.46 8.22 3g4iA1 SER 337 HA -0.06 -0.02 0.40 -0.75 4.49 4.07 3g4iA1 SER 337 HB2 -0.12 0.06 0.15 -0.04 3.95 4.01 3g4iA1 SER 337 HB3 -0.15 -0.06 0.05 -0.04 3.93 3.73 3g4iA1 THR 338 H -0.01 0.67 -0.09 -0.55 8.28 8.30 3g4iA1 THR 338 HA 0.02 -0.00 0.45 -0.75 4.39 4.10 3g4iA1 THR 338 HB 0.00 0.15 0.11 -0.04 4.32 4.54 3g4iA1 THR 338 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.89 3g4iA1 HIS 339 H 0.16 0.56 -0.26 -0.55 8.41 8.32 3g4iA1 HIS 339 HA 0.05 -0.04 0.36 -0.75 4.63 4.24 3g4iA1 HIS 339 HB2 0.04 -0.05 0.05 -0.04 3.26 3.26 3g4iA1 HIS 339 HB3 0.04 0.22 0.19 -0.04 3.20 3.60 3g4iA1 HIS 339 HD2 0.04 0.30 -0.08 -0.04 6.97 7.18 3g4iA1 HIS 339 HE1 0.03 -0.02 -0.08 -0.04 7.75 7.64 3g4iA1 VAL 340 H 0.16 0.50 -0.16 -0.55 8.24 8.19 3g4iA1 VAL 340 HA -0.07 0.07 0.48 -0.75 4.13 3.86 3g4iA1 VAL 340 HB 0.50 0.06 0.09 -0.04 2.12 2.74 3g4iA1 VAL 340 HG13 0.27 -0.03 -0.14 -0.04 0.97 1.04 3g4iA1 VAL 340 HG23 0.19 0.05 -0.24 -0.04 0.95 0.91 3g4iA1 LEU 341 H 0.21 0.58 -0.09 -0.55 8.37 8.52 3g4iA1 LEU 341 HA 0.17 -0.03 0.31 -0.75 4.35 4.04 3g4iA1 LEU 341 HB2 0.05 0.09 0.11 -0.04 1.64 1.85 3g4iA1 LEU 341 HB3 0.12 -0.06 0.01 -0.04 1.64 1.66 3g4iA1 LEU 341 HG 0.35 0.18 0.03 -0.04 1.64 2.17 3g4iA1 LEU 341 HD13 -0.25 -0.03 -0.08 -0.04 0.93 0.52 3g4iA1 LEU 341 HD23 0.07 -0.03 -0.06 -0.04 0.89 0.83 3g4iA1 LEU 342 H 0.07 0.59 -0.30 -0.55 8.37 8.18 3g4iA1 LEU 342 HA 0.14 -0.03 0.34 -0.75 4.35 4.05 3g4iA1 LEU 342 HB2 0.04 0.18 0.08 -0.04 1.64 1.90 3g4iA1 LEU 342 HB3 0.07 -0.09 -0.02 -0.04 1.64 1.57 3g4iA1 LEU 342 HG 0.01 0.12 -0.03 -0.04 1.64 1.70 3g4iA1 LEU 342 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.80 3g4iA1 LEU 342 HD23 -0.10 -0.03 -0.03 -0.04 0.89 0.68 3g4iA1 SER 343 H 0.02 0.42 -0.51 -0.55 8.46 7.84 3g4iA1 SER 343 HA 0.03 0.07 0.54 -0.75 4.49 4.37 3g4iA1 SER 343 HB2 -0.07 0.16 0.11 -0.04 3.95 4.11 3g4iA1 SER 343 HB3 -0.02 -0.10 0.15 -0.04 3.93 3.92 3g4iA1 THR 344 H 0.09 0.39 -0.39 -0.55 8.28 7.83 3g4iA1 THR 344 HA 0.03 0.08 0.51 -0.75 4.39 4.25 3g4iA1 THR 344 HB 0.14 0.13 0.13 -0.04 4.32 4.68 3g4iA1 THR 344 HG23 0.09 -0.04 -0.05 -0.04 1.22 1.18 3g4iA1 PRO 345 HA -0.01 0.07 0.45 -0.51 4.44 4.44 3g4iA1 PRO 345 HB2 -0.03 0.03 0.10 -0.04 2.28 2.34 3g4iA1 PRO 345 HB3 -0.02 0.03 0.10 -0.04 2.02 2.08 3g4iA1 PRO 345 HG2 -0.03 0.01 0.13 -0.04 2.03 2.11 3g4iA1 PRO 345 HG3 -0.01 0.06 0.15 -0.04 2.03 2.18 3g4iA1 PRO 345 HD2 -0.01 0.04 0.27 -0.04 3.68 3.93 3g4iA1 PRO 345 HD3 -0.00 0.24 0.29 -0.04 3.65 4.13 3g4iA1 ALA 346 H -0.04 0.10 -0.20 -0.55 8.40 7.71 3g4iA1 ALA 346 HA -0.05 0.15 0.38 -0.75 4.34 4.05 3g4iA1 ALA 346 HB3 -0.10 0.04 0.11 -0.04 1.41 1.42 3g4iA1 LEU 347 H -0.00 0.56 -0.53 -0.55 8.37 7.85 3g4iA1 LEU 347 HA -0.07 0.12 0.87 -0.75 4.35 4.52 3g4iA1 LEU 347 HB2 0.11 0.20 0.03 -0.04 1.64 1.94 3g4iA1 LEU 347 HB3 0.16 -0.11 0.16 -0.04 1.64 1.80 3g4iA1 LEU 347 HG -0.02 -0.09 -0.24 -0.04 1.64 1.25 3g4iA1 LEU 347 HD13 0.30 0.02 -0.05 -0.04 0.93 1.17 3g4iA1 LEU 347 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 3g4iA1 GLU 348 H -0.02 0.48 -0.04 -0.55 8.60 8.48 3g4iA1 GLU 348 HA 0.02 -0.01 0.40 -0.75 4.29 3.94 3g4iA1 GLU 348 HB2 -0.02 0.15 0.21 -0.04 2.09 2.39 3g4iA1 GLU 348 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 3g4iA1 GLU 348 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 3g4iA1 GLU 348 HG3 0.01 0.08 -0.03 -0.04 2.34 2.36 3g4iA1 ALA 349 H 0.01 0.12 0.22 -0.55 8.40 8.20 3g4iA1 ALA 349 HA 0.00 -0.02 0.32 -0.75 4.34 3.89 3g4iA1 ALA 349 HB3 -0.02 0.05 -0.00 -0.04 1.41 1.39 3g4iA1 VAL 350 H -0.08 0.47 -0.41 -0.55 8.24 7.68 3g4iA1 VAL 350 HA -0.19 0.09 0.51 -0.75 4.13 3.79 3g4iA1 VAL 350 HB -0.47 0.08 0.14 -0.04 2.12 1.82 3g4iA1 VAL 350 HG13 -0.81 -0.05 -0.11 -0.04 0.97 -0.04 3g4iA1 VAL 350 HG23 -0.18 0.05 -0.09 -0.04 0.95 0.69 3g4iA1 PHE 351 H 0.03 0.16 0.01 -0.55 8.34 7.98 3g4iA1 PHE 351 HA 0.03 0.07 0.52 -0.75 4.62 4.49 3g4iA1 PHE 351 HB2 0.04 0.07 0.04 -0.04 3.15 3.26 3g4iA1 PHE 351 HB3 0.04 -0.08 -0.05 -0.04 3.06 2.93 3g4iA1 PHE 351 HD2 0.03 0.01 -0.01 -0.04 7.28 7.27 3g4iA1 PHE 351 HE2 0.03 0.02 -0.04 -0.04 7.38 7.35 3g4iA1 PHE 351 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.25 3g4iA1 THR 352 H 0.20 0.06 0.16 -0.55 8.28 8.16 3g4iA1 THR 352 HA 0.09 0.25 0.62 -0.75 4.39 4.60 3g4iA1 THR 352 HB 0.09 -0.03 0.17 -0.04 4.32 4.51 3g4iA1 THR 352 HG23 0.08 0.06 0.07 -0.04 1.22 1.39 3g4iA1 ASP 353 H 0.09 0.22 0.17 -0.55 8.40 8.32 3g4iA1 ASP 353 HA 0.13 0.17 0.42 -0.75 4.63 4.60 3g4iA1 ASP 353 HB2 0.05 -0.04 0.12 -0.04 2.71 2.81 3g4iA1 ASP 353 HB3 0.14 0.05 0.03 -0.04 2.70 2.87 3g4iA1 LEU 354 H 0.22 0.08 -0.15 -0.55 8.37 7.97 3g4iA1 LEU 354 HA 0.05 0.13 0.39 -0.75 4.35 4.16 3g4iA1 LEU 354 HB2 0.22 0.03 0.07 -0.04 1.64 1.92 3g4iA1 LEU 354 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.67 3g4iA1 LEU 354 HG -0.06 -0.01 -0.10 -0.04 1.64 1.43 3g4iA1 LEU 354 HD13 -0.19 0.02 0.00 -0.04 0.93 0.73 3g4iA1 LEU 354 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 3g4iA1 GLU 355 H 0.11 0.04 -0.29 -0.55 8.60 7.92 3g4iA1 GLU 355 HA 0.03 0.06 0.46 -0.75 4.29 4.08 3g4iA1 GLU 355 HB2 0.18 0.02 0.11 -0.04 2.09 2.36 3g4iA1 GLU 355 HB3 0.03 0.09 -0.05 -0.04 1.99 2.02 3g4iA1 GLU 355 HG2 0.13 0.04 -0.01 -0.04 2.34 2.45 3g4iA1 GLU 355 HG3 0.13 -0.08 -0.02 -0.04 2.34 2.33 3g4iA1 ILE 356 H 0.07 0.58 -0.19 -0.55 8.25 8.17 3g4iA1 ILE 356 HA -0.04 0.06 0.46 -0.75 4.18 3.90 3g4iA1 ILE 356 HB 0.07 0.05 0.11 -0.04 1.89 2.09 3g4iA1 ILE 356 HG12 0.07 0.03 -0.04 -0.04 1.49 1.51 3g4iA1 ILE 356 HG13 0.11 -0.05 -0.11 -0.04 1.21 1.13 3g4iA1 ILE 356 HG23 0.02 0.00 -0.18 -0.04 0.93 0.73 3g4iA1 ILE 356 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.77 3g4iA1 LEU 357 H 0.01 0.63 -0.12 -0.55 8.37 8.35 3g4iA1 LEU 357 HA -0.09 0.01 0.39 -0.75 4.35 3.90 3g4iA1 LEU 357 HB2 -0.21 0.04 0.09 -0.04 1.64 1.52 3g4iA1 LEU 357 HB3 -0.25 0.09 0.16 -0.04 1.64 1.60 3g4iA1 LEU 357 HG -0.16 -0.01 -0.25 -0.04 1.64 1.18 3g4iA1 LEU 357 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 3g4iA1 LEU 357 HD23 -0.81 -0.01 -0.06 -0.04 0.89 -0.03 3g4iA1 ALA 358 H -0.04 0.53 -0.24 -0.55 8.40 8.11 3g4iA1 ALA 358 HA 0.05 -0.02 0.36 -0.75 4.34 3.98 3g4iA1 ALA 358 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 3g4iA1 ALA 359 H -0.03 0.56 -0.14 -0.55 8.40 8.24 3g4iA1 ALA 359 HA -0.02 0.00 0.32 -0.75 4.34 3.89 3g4iA1 ALA 359 HB3 -0.09 0.02 0.05 -0.04 1.41 1.35 3g4iA1 ILE 360 H 0.04 0.55 -0.20 -0.55 8.25 8.09 3g4iA1 ILE 360 HA 0.07 0.04 0.41 -0.75 4.18 3.94 3g4iA1 ILE 360 HB 0.08 0.07 0.09 -0.04 1.89 2.10 3g4iA1 ILE 360 HG12 0.09 -0.00 -0.06 -0.04 1.49 1.47 3g4iA1 ILE 360 HG13 0.04 0.04 -0.03 -0.04 1.21 1.22 3g4iA1 ILE 360 HG23 0.25 -0.02 -0.15 -0.04 0.93 0.97 3g4iA1 ILE 360 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 3g4iA1 PHE 361 H 0.28 0.72 -0.04 -0.55 8.34 8.74 3g4iA1 PHE 361 HA 0.17 -0.01 0.41 -0.75 4.62 4.44 3g4iA1 PHE 361 HB2 0.25 -0.00 0.06 -0.04 3.15 3.41 3g4iA1 PHE 361 HB3 0.09 0.07 0.09 -0.04 3.06 3.26 3g4iA1 PHE 361 HD2 0.11 -0.00 -0.11 -0.04 7.28 7.24 3g4iA1 PHE 361 HE2 -0.29 0.00 -0.11 -0.04 7.38 6.94 3g4iA1 PHE 361 HZ -0.02 0.13 -0.15 -0.04 7.32 7.24 3g4iA1 ALA 362 H 0.16 0.69 -0.11 -0.55 8.40 8.58 3g4iA1 ALA 362 HA -0.08 -0.02 0.38 -0.75 4.34 3.87 3g4iA1 ALA 362 HB3 0.04 0.01 0.06 -0.04 1.41 1.47 3g4iA1 SER 363 H 0.00 0.52 -0.25 -0.55 8.46 8.19 3g4iA1 SER 363 HA -0.07 -0.01 0.38 -0.75 4.49 4.03 3g4iA1 SER 363 HB2 -0.00 0.15 0.12 -0.04 3.95 4.18 3g4iA1 SER 363 HB3 -0.06 -0.12 -0.30 -0.04 3.93 3.40 3g4iA1 ALA 364 H -0.02 0.50 -0.22 -0.55 8.40 8.12 3g4iA1 ALA 364 HA -0.03 -0.02 0.32 -0.75 4.34 3.85 3g4iA1 ALA 364 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 3g4iA1 ILE 365 H -0.20 0.49 -0.21 -0.55 8.25 7.78 3g4iA1 ILE 365 HA -0.06 0.10 0.65 -0.75 4.18 4.11 3g4iA1 ILE 365 HB -0.25 -0.03 0.14 -0.04 1.89 1.71 3g4iA1 ILE 365 HG12 -0.43 0.16 0.01 -0.04 1.49 1.19 3g4iA1 ILE 365 HG13 -0.18 0.02 -0.34 -0.04 1.21 0.67 3g4iA1 ILE 365 HG23 -0.68 0.04 -0.04 -0.04 0.93 0.20 3g4iA1 ILE 365 HD13 -0.47 -0.02 -0.08 -0.04 0.88 0.26 3g4iA1 HIS 366 H 0.11 0.36 -0.38 -0.55 8.41 7.95 3g4iA1 HIS 366 HA -0.05 0.01 -0.07 -0.75 4.63 3.77 3g4iA1 HIS 366 HB2 0.00 -0.08 0.05 -0.04 3.26 3.20 3g4iA1 HIS 366 HB3 -0.05 0.32 0.10 -0.04 3.20 3.54 3g4iA1 HIS 366 HD2 0.08 -0.05 -0.16 -0.04 6.97 6.80 3g4iA1 HIS 366 HE1 -0.41 -0.03 -0.08 -0.04 7.75 7.19 3g4iA1 ASP 367 H -0.37 0.11 -0.37 -0.55 8.40 7.22 3g4iA1 ASP 367 HA -1.59 0.16 0.74 -0.75 4.63 3.19 3g4iA1 ASP 367 HB2 -0.23 0.01 -0.08 -0.04 2.71 2.37 3g4iA1 ASP 367 HB3 -0.01 -0.07 0.09 -0.04 2.70 2.67 3g4iA1 VAL 368 H -0.39 0.48 -0.09 -0.55 8.24 7.68 3g4iA1 VAL 368 HA -1.71 -0.04 0.29 -0.75 4.13 1.92 3g4iA1 VAL 368 HB -0.46 -0.00 0.08 -0.04 2.12 1.70 3g4iA1 VAL 368 HG13 -0.19 0.04 0.07 -0.04 0.97 0.85 3g4iA1 VAL 368 HG23 -0.36 0.02 -0.14 -0.04 0.95 0.42 3g4iA1 ASP 369 H -0.39 0.24 0.27 -0.55 8.40 7.97 3g4iA1 ASP 369 HA 0.07 0.16 0.41 -0.75 4.63 4.52 3g4iA1 ASP 369 HB2 0.03 -0.03 -0.16 -0.04 2.71 2.51 3g4iA1 ASP 369 HB3 0.05 0.08 0.11 -0.04 2.70 2.90 3g4iA1 HIS 370 H -0.08 0.27 -0.07 -0.55 8.41 7.99 3g4iA1 HIS 370 HA 0.08 0.04 0.47 -0.75 4.63 4.47 3g4iA1 HIS 370 HB2 -0.07 0.38 0.19 -0.04 3.26 3.73 3g4iA1 HIS 370 HB3 -0.01 0.04 0.22 -0.04 3.20 3.41 3g4iA1 HIS 370 HD2 -0.18 0.07 0.04 -0.04 6.97 6.85 3g4iA1 HIS 370 HE1 -0.06 0.02 -0.11 -0.04 7.75 7.56 3g4iA1 PRO 371 HA 0.01 0.19 0.60 -0.51 4.44 4.72 3g4iA1 PRO 371 HB2 0.06 -0.01 0.06 -0.04 2.28 2.36 3g4iA1 PRO 371 HB3 0.07 0.08 0.11 -0.04 2.02 2.25 3g4iA1 PRO 371 HG2 -0.03 -0.10 0.05 -0.04 2.03 1.91 3g4iA1 PRO 371 HG3 -0.05 0.02 0.07 -0.04 2.03 2.02 3g4iA1 PRO 371 HD2 -0.49 0.03 0.26 -0.04 3.68 3.44 3g4iA1 PRO 371 HD3 -0.13 0.30 0.29 -0.04 3.65 4.07 3g4iA1 GLY 372 H 0.74 0.09 -0.28 -0.55 8.43 8.44 3g4iA1 GLY 372 HA2 0.18 -0.07 0.28 -0.51 4.01 3.90 3g4iA1 GLY 372 HA3 0.13 0.14 0.59 -0.51 4.01 4.36 3g4iA1 VAL 373 H 0.12 0.13 -0.14 -0.55 8.24 7.79 3g4iA1 VAL 373 HA -0.02 0.19 0.73 -0.75 4.13 4.27 3g4iA1 VAL 373 HB -0.35 -0.10 0.09 -0.04 2.12 1.71 3g4iA1 VAL 373 HG13 -0.50 0.04 -0.14 -0.04 0.97 0.34 3g4iA1 VAL 373 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 3g4iA1 SER 374 H 0.03 0.14 0.14 -0.55 8.46 8.22 3g4iA1 SER 374 HA 0.07 0.18 0.45 -0.75 4.49 4.44 3g4iA1 SER 374 HB2 0.03 -0.04 0.17 -0.04 3.95 4.07 3g4iA1 SER 374 HB3 0.01 0.16 0.12 -0.04 3.93 4.18 3g4iA1 ASN 375 H 0.03 0.20 0.20 -0.55 8.53 8.41 3g4iA1 ASN 375 HA 0.00 0.09 0.47 -0.75 4.76 4.56 3g4iA1 ASN 375 HB2 0.02 0.02 0.20 -0.04 2.88 3.07 3g4iA1 ASN 375 HB3 0.01 0.12 0.01 -0.04 2.79 2.89 3g4iA1 ASN 375 HD21 -0.01 -0.02 0.04 -0.04 7.03 7.00 3g4iA1 ASN 375 HD22 0.01 0.09 0.10 -0.04 7.74 7.90 3g4iA1 GLN 376 H 0.04 0.08 -0.12 -0.55 8.47 7.93 3g4iA1 GLN 376 HA 0.02 0.13 0.38 -0.75 4.36 4.14 3g4iA1 GLN 376 HB2 0.02 -0.00 0.11 -0.04 2.15 2.24 3g4iA1 GLN 376 HB3 0.04 0.01 0.02 -0.04 2.02 2.06 3g4iA1 GLN 376 HG2 0.01 0.06 0.01 -0.04 2.40 2.43 3g4iA1 GLN 376 HG3 0.01 0.02 -0.01 -0.04 2.39 2.37 3g4iA1 GLN 376 HE21 -0.00 0.07 0.02 -0.04 6.97 7.01 3g4iA1 GLN 376 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.68 3g4iA1 PHE 377 H 0.18 0.01 -0.25 -0.55 8.34 7.74 3g4iA1 PHE 377 HA -0.00 0.12 0.47 -0.75 4.62 4.46 3g4iA1 PHE 377 HB2 0.00 -0.08 0.11 -0.04 3.15 3.14 3g4iA1 PHE 377 HB3 0.01 0.10 0.04 -0.04 3.06 3.17 3g4iA1 PHE 377 HD2 0.01 -0.02 -0.14 -0.04 7.28 7.09 3g4iA1 PHE 377 HE2 0.02 0.03 -0.10 -0.04 7.38 7.29 3g4iA1 PHE 377 HZ 0.02 0.06 -0.07 -0.04 7.32 7.29 3g4iA1 LEU 378 H 0.15 0.37 -0.22 -0.55 8.37 8.13 3g4iA1 LEU 378 HA 0.05 0.08 0.46 -0.75 4.35 4.18 3g4iA1 LEU 378 HB2 0.03 0.09 0.11 -0.04 1.64 1.83 3g4iA1 LEU 378 HB3 0.01 -0.13 -0.02 -0.04 1.64 1.46 3g4iA1 LEU 378 HG 0.12 0.11 -0.08 -0.04 1.64 1.76 3g4iA1 LEU 378 HD13 -0.05 -0.03 -0.09 -0.04 0.93 0.72 3g4iA1 LEU 378 HD23 0.10 -0.00 -0.03 -0.04 0.89 0.91 3g4iA1 ILE 379 H 0.01 0.46 -0.13 -0.55 8.25 8.04 3g4iA1 ILE 379 HA -0.02 0.01 0.54 -0.75 4.18 3.96 3g4iA1 ILE 379 HB -0.01 0.06 0.21 -0.04 1.89 2.11 3g4iA1 ILE 379 HG12 0.01 -0.03 0.06 -0.04 1.49 1.48 3g4iA1 ILE 379 HG13 0.01 -0.01 0.06 -0.04 1.21 1.22 3g4iA1 ILE 379 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 3g4iA1 ILE 379 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 3g4iA1 ASN 380 H -0.07 0.59 -0.01 -0.55 8.53 8.49 3g4iA1 ASN 380 HA -0.07 0.06 0.37 -0.75 4.76 4.38 3g4iA1 ASN 380 HB2 -0.16 0.03 0.15 -0.04 2.88 2.86 3g4iA1 ASN 380 HB3 -0.11 0.01 0.07 -0.04 2.79 2.72 3g4iA1 ASN 380 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.90 3g4iA1 ASN 380 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.63 3g4iA1 THR 381 H -0.18 0.23 -0.40 -0.55 8.28 7.38 3g4iA1 THR 381 HA -0.14 0.19 0.69 -0.75 4.39 4.36 3g4iA1 THR 381 HB -0.14 -0.02 0.10 -0.04 4.32 4.21 3g4iA1 THR 381 HG23 -0.56 0.01 -0.02 -0.04 1.22 0.61 3g4iA1 ASN 382 H -0.07 0.41 -0.43 -0.55 8.53 7.90 3g4iA1 ASN 382 HA -0.03 0.04 0.30 -0.75 4.76 4.32 3g4iA1 ASN 382 HB2 -0.04 0.15 0.01 -0.04 2.88 2.97 3g4iA1 ASN 382 HB3 -0.03 -0.07 0.18 -0.04 2.79 2.83 3g4iA1 ASN 382 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 3g4iA1 ASN 382 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 3g4iA1 SER 383 H -0.04 0.42 -0.05 -0.55 8.46 8.24 3g4iA1 SER 383 HA -0.02 0.13 0.35 -0.75 4.49 4.20 3g4iA1 SER 383 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.97 3g4iA1 SER 383 HB3 -0.00 0.11 0.13 -0.04 3.93 4.13 3g4iA1 GLU 384 H -0.02 0.19 0.18 -0.55 8.60 8.41 3g4iA1 GLU 384 HA -0.03 0.15 0.52 -0.75 4.29 4.17 3g4iA1 GLU 384 HB2 -0.02 0.08 0.16 -0.04 2.09 2.27 3g4iA1 GLU 384 HB3 -0.03 -0.03 0.13 -0.04 1.99 2.02 3g4iA1 GLU 384 HG2 -0.05 -0.02 -0.15 -0.04 2.34 2.08 3g4iA1 GLU 384 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 3g4iA1 LEU 385 H -0.04 0.10 -0.13 -0.55 8.37 7.75 3g4iA1 LEU 385 HA -0.05 0.13 0.35 -0.75 4.35 4.02 3g4iA1 LEU 385 HB2 -0.06 -0.05 0.04 -0.04 1.64 1.53 3g4iA1 LEU 385 HB3 -0.02 -0.01 -0.20 -0.04 1.64 1.37 3g4iA1 LEU 385 HG -0.22 0.02 0.01 -0.04 1.64 1.40 3g4iA1 LEU 385 HD13 -0.38 0.01 -0.06 -0.04 0.93 0.47 3g4iA1 LEU 385 HD23 -0.22 0.02 -0.01 -0.04 0.89 0.64 3g4iA1 ALA 386 H -0.01 0.11 -0.35 -0.55 8.40 7.61 3g4iA1 ALA 386 HA 0.05 -0.05 0.38 -0.75 4.34 3.96 3g4iA1 ALA 386 HB3 -0.00 0.04 -0.12 -0.04 1.41 1.29 3g4iA1 LEU 387 H -0.02 0.47 -0.27 -0.55 8.37 8.00 3g4iA1 LEU 387 HA -0.02 0.03 0.48 -0.75 4.35 4.08 3g4iA1 LEU 387 HB2 -0.03 0.08 0.05 -0.04 1.64 1.70 3g4iA1 LEU 387 HB3 -0.04 0.09 0.16 -0.04 1.64 1.81 3g4iA1 LEU 387 HG -0.04 0.00 -0.14 -0.04 1.64 1.42 3g4iA1 LEU 387 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 3g4iA1 LEU 387 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 3g4iA1 MET 388 H -0.10 0.55 -0.09 -0.55 8.47 8.28 3g4iA1 MET 388 HA -0.17 0.04 0.42 -0.75 4.52 4.05 3g4iA1 MET 388 HB2 -0.21 0.01 0.10 -0.04 2.15 2.00 3g4iA1 MET 388 HB3 -0.45 0.08 0.12 -0.04 2.03 1.75 3g4iA1 MET 388 HG2 -0.51 -0.04 -0.04 -0.04 2.63 2.00 3g4iA1 MET 388 HG3 -0.91 0.01 -0.19 -0.04 2.56 1.43 3g4iA1 MET 388 HE3 -0.11 -0.00 -0.01 -0.04 2.10 1.94 3g4iA1 TYR 389 H -0.02 0.33 -0.27 -0.55 8.29 7.78 3g4iA1 TYR 389 HA 0.00 0.21 0.67 -0.75 4.56 4.69 3g4iA1 TYR 389 HB2 -0.02 -0.02 0.05 -0.04 3.06 3.03 3g4iA1 TYR 389 HB3 -0.01 0.07 0.08 -0.04 2.98 3.08 3g4iA1 TYR 389 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.11 3g4iA1 TYR 389 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.78 3g4iA1 ASN 390 H 0.02 0.34 -0.43 -0.55 8.53 7.92 3g4iA1 ASN 390 HA 0.02 0.06 0.31 -0.75 4.76 4.40 3g4iA1 ASN 390 HB2 0.05 0.08 -0.17 -0.04 2.88 2.80 3g4iA1 ASN 390 HB3 0.02 -0.05 0.15 -0.04 2.79 2.87 3g4iA1 ASN 390 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 3g4iA1 ASN 390 HD22 0.04 -0.02 -0.16 -0.04 7.74 7.56 3g4iA1 ASP 391 H 0.05 0.35 -0.21 -0.55 8.40 8.04 3g4iA1 ASP 391 HA 0.03 -0.12 0.23 -0.75 4.63 4.02 3g4iA1 ASP 391 HB2 0.01 0.22 -0.23 -0.04 2.71 2.68 3g4iA1 ASP 391 HB3 0.01 -0.09 0.14 -0.04 2.70 2.72 3g4iA1 SER 392 H 0.06 0.55 -0.58 -0.55 8.46 7.94 3g4iA1 SER 392 HA 0.02 0.03 0.77 -0.75 4.49 4.55 3g4iA1 SER 392 HB2 0.05 0.14 0.09 -0.04 3.95 4.19 3g4iA1 SER 392 HB3 0.02 -0.08 -0.01 -0.04 3.93 3.83 3g4iA1 SER 393 H 0.00 0.16 0.14 -0.55 8.46 8.22 3g4iA1 SER 393 HA -0.02 -0.08 0.34 -0.75 4.49 3.97 3g4iA1 SER 393 HB2 -0.03 0.18 -0.04 -0.04 3.95 4.01 3g4iA1 SER 393 HB3 -0.04 -0.08 0.20 -0.04 3.93 3.97 3g4iA1 VAL 394 H -0.03 0.06 -0.32 -0.55 8.24 7.41 3g4iA1 VAL 394 HA -0.04 0.23 0.08 -0.75 4.13 3.65 3g4iA1 VAL 394 HB -0.03 -0.14 0.03 -0.04 2.12 1.94 3g4iA1 VAL 394 HG13 0.03 0.04 -0.37 -0.04 0.97 0.63 3g4iA1 VAL 394 HG23 0.05 0.02 -0.21 -0.04 0.95 0.78 3g4iA1 LEU 395 H -0.12 -0.01 -0.08 -0.55 8.37 7.61 3g4iA1 LEU 395 HA -0.31 0.13 0.31 -0.75 4.35 3.72 3g4iA1 LEU 395 HB2 -0.14 -0.11 0.10 -0.04 1.64 1.44 3g4iA1 LEU 395 HB3 -0.36 0.14 -0.02 -0.04 1.64 1.35 3g4iA1 LEU 395 HG -0.17 -0.11 -0.02 -0.04 1.64 1.31 3g4iA1 LEU 395 HD13 -0.21 0.05 0.05 -0.04 0.93 0.78 3g4iA1 LEU 395 HD23 -0.39 0.03 0.02 -0.04 0.89 0.52 3g4iA1 GLU 396 H -0.13 -0.04 -0.27 -0.55 8.60 7.62 3g4iA1 GLU 396 HA 0.07 0.16 0.30 -0.75 4.29 4.06 3g4iA1 GLU 396 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.09 3g4iA1 GLU 396 HB3 0.04 0.12 -0.08 -0.04 1.99 2.03 3g4iA1 GLU 396 HG2 0.08 0.04 -0.03 -0.04 2.34 2.38 3g4iA1 GLU 396 HG3 0.17 0.13 -0.05 -0.04 2.34 2.55 3g4iA1 ASN 397 H -0.24 0.65 -0.05 -0.55 8.53 8.34 3g4iA1 ASN 397 HA -0.18 0.01 0.55 -0.75 4.76 4.39 3g4iA1 ASN 397 HB2 -0.78 0.20 0.15 -0.04 2.88 2.41 3g4iA1 ASN 397 HB3 -1.38 -0.05 -0.04 -0.04 2.79 1.28 3g4iA1 ASN 397 HD21 -0.05 -0.09 -0.02 -0.04 7.03 6.83 3g4iA1 ASN 397 HD22 -0.17 0.28 0.04 -0.04 7.74 7.85 3g4iA1 HIS 398 H -0.33 0.40 -0.23 -0.55 8.41 7.70 3g4iA1 HIS 398 HA -0.03 -0.03 0.41 -0.75 4.63 4.22 3g4iA1 HIS 398 HB2 -0.06 -0.02 0.08 -0.04 3.26 3.22 3g4iA1 HIS 398 HB3 -0.33 0.12 0.16 -0.04 3.20 3.11 3g4iA1 HIS 398 HD2 -0.10 0.09 -0.10 -0.04 6.97 6.82 3g4iA1 HIS 398 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 3g4iA1 HIS 399 H -0.38 0.62 -0.02 -0.55 8.41 8.08 3g4iA1 HIS 399 HA -0.23 0.17 0.34 -0.75 4.63 4.17 3g4iA1 HIS 399 HB2 -0.06 0.03 0.03 -0.04 3.26 3.22 3g4iA1 HIS 399 HB3 -0.11 0.06 -0.16 -0.04 3.20 2.94 3g4iA1 HIS 399 HD2 0.00 -0.03 -0.06 -0.04 6.97 6.84 3g4iA1 HIS 399 HE1 -0.15 -0.11 -0.18 -0.04 7.75 7.26 3g4iA1 LEU 400 H 0.01 0.46 -0.22 -0.55 8.37 8.07 3g4iA1 LEU 400 HA -0.06 0.01 0.47 -0.75 4.35 4.01 3g4iA1 LEU 400 HB2 0.06 0.17 0.15 -0.04 1.64 1.98 3g4iA1 LEU 400 HB3 0.25 -0.07 -0.07 -0.04 1.64 1.71 3g4iA1 LEU 400 HG 0.06 0.06 0.01 -0.04 1.64 1.73 3g4iA1 LEU 400 HD13 0.08 -0.01 0.01 -0.04 0.93 0.98 3g4iA1 LEU 400 HD23 0.14 0.00 -0.12 -0.04 0.89 0.88 3g4iA1 ALA 401 H 0.03 0.57 -0.08 -0.55 8.40 8.38 3g4iA1 ALA 401 HA 0.21 -0.03 0.36 -0.75 4.34 4.13 3g4iA1 ALA 401 HB3 0.16 0.02 0.08 -0.04 1.41 1.62 3g4iA1 VAL 402 H -0.14 0.69 -0.14 -0.55 8.24 8.09 3g4iA1 VAL 402 HA -0.06 -0.02 0.49 -0.75 4.13 3.79 3g4iA1 VAL 402 HB -0.23 0.16 0.06 -0.04 2.12 2.07 3g4iA1 VAL 402 HG13 -0.16 -0.02 -0.17 -0.04 0.97 0.59 3g4iA1 VAL 402 HG23 -0.47 0.02 -0.01 -0.04 0.95 0.45 3g4iA1 GLY 403 H -0.10 0.66 -0.08 -0.55 8.43 8.36 3g4iA1 GLY 403 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.78 3g4iA1 GLY 403 HA3 -0.19 0.06 0.33 -0.51 4.01 3.70 3g4iA1 PHE 404 H 0.08 0.60 -0.20 -0.55 8.34 8.26 3g4iA1 PHE 404 HA 0.23 0.02 0.52 -0.75 4.62 4.65 3g4iA1 PHE 404 HB2 0.09 0.12 0.08 -0.04 3.15 3.40 3g4iA1 PHE 404 HB3 0.10 -0.06 -0.05 -0.04 3.06 3.00 3g4iA1 PHE 404 HD2 0.13 0.03 -0.09 -0.04 7.28 7.31 3g4iA1 PHE 404 HE2 0.06 -0.04 -0.08 -0.04 7.38 7.28 3g4iA1 PHE 404 HZ 0.11 -0.03 -0.02 -0.04 7.32 7.35 3g4iA1 LYS 405 H 0.17 0.65 -0.05 -0.55 8.42 8.64 3g4iA1 LYS 405 HA 0.12 -0.03 0.41 -0.75 4.32 4.07 3g4iA1 LYS 405 HB2 0.09 0.15 0.17 -0.04 1.87 2.24 3g4iA1 LYS 405 HB3 0.03 0.06 0.16 -0.04 1.79 2.00 3g4iA1 LYS 405 HG2 0.04 -0.02 -0.04 -0.04 1.46 1.40 3g4iA1 LYS 405 HG3 0.04 -0.05 -0.10 -0.04 1.46 1.31 3g4iA1 LYS 405 HD2 0.07 -0.02 0.05 -0.04 1.69 1.75 3g4iA1 LYS 405 HD3 0.06 0.00 -0.00 -0.04 1.68 1.71 3g4iA1 LYS 405 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.96 3g4iA1 LYS 405 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 3g4iA1 LEU 406 H 0.09 0.55 -0.34 -0.55 8.37 8.13 3g4iA1 LEU 406 HA 0.01 -0.01 0.27 -0.75 4.35 3.87 3g4iA1 LEU 406 HB2 0.11 0.16 0.01 -0.04 1.64 1.87 3g4iA1 LEU 406 HB3 -0.05 -0.07 -0.03 -0.04 1.64 1.45 3g4iA1 LEU 406 HG -0.20 0.19 0.01 -0.04 1.64 1.60 3g4iA1 LEU 406 HD13 -0.40 -0.01 -0.16 -0.04 0.93 0.31 3g4iA1 LEU 406 HD23 -0.46 -0.03 -0.07 -0.04 0.89 0.29 3g4iA1 LEU 407 H 0.23 0.38 -0.44 -0.55 8.37 7.99 3g4iA1 LEU 407 HA 0.10 0.11 0.36 -0.75 4.35 4.17 3g4iA1 LEU 407 HB2 0.14 0.25 0.05 -0.04 1.64 2.03 3g4iA1 LEU 407 HB3 0.02 -0.19 0.01 -0.04 1.64 1.45 3g4iA1 LEU 407 HG 0.17 0.19 0.13 -0.04 1.64 2.09 3g4iA1 LEU 407 HD13 0.37 -0.02 0.03 -0.04 0.93 1.26 3g4iA1 LEU 407 HD23 -0.62 -0.05 0.09 -0.04 0.89 0.27 3g4iA1 GLN 408 H 0.09 0.53 -0.41 -0.55 8.47 8.13 3g4iA1 GLN 408 HA 0.05 0.04 0.51 -0.75 4.36 4.21 3g4iA1 GLN 408 HB2 0.06 0.22 0.09 -0.04 2.15 2.47 3g4iA1 GLN 408 HB3 0.04 -0.09 0.09 -0.04 2.02 2.02 3g4iA1 GLN 408 HG2 0.04 -0.06 -0.03 -0.04 2.40 2.32 3g4iA1 GLN 408 HG3 0.07 -0.01 -0.08 -0.04 2.39 2.33 3g4iA1 GLN 408 HE21 0.05 -0.04 -0.03 -0.04 6.97 6.90 3g4iA1 GLN 408 HE22 0.06 -0.01 -0.06 -0.04 7.69 7.64 3g4iA1 GLU 409 H 0.07 0.39 -0.33 -0.55 8.60 8.18 3g4iA1 GLU 409 HA 0.04 0.05 0.51 -0.75 4.29 4.13 3g4iA1 GLU 409 HB2 0.05 0.20 0.06 -0.04 2.09 2.35 3g4iA1 GLU 409 HB3 0.04 -0.07 0.08 -0.04 1.99 1.99 3g4iA1 GLU 409 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.30 3g4iA1 GLU 409 HG3 0.02 0.02 0.00 -0.04 2.34 2.35 3g4iA1 GLU 410 H 0.03 0.09 0.09 -0.55 8.60 8.27 3g4iA1 GLU 410 HA 0.02 0.02 0.34 -0.75 4.29 3.92 3g4iA1 GLU 410 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 3g4iA1 GLU 410 HB3 0.02 0.01 0.11 -0.04 1.99 2.08 3g4iA1 GLU 410 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.28 3g4iA1 GLU 410 HG3 0.01 0.02 -0.26 -0.04 2.34 2.07 3g4iA1 ASN 411 H 0.02 0.11 0.18 -0.55 8.53 8.30 3g4iA1 ASN 411 HA 0.01 -0.03 0.34 -0.75 4.76 4.33 3g4iA1 ASN 411 HB2 0.01 -0.04 -0.07 -0.04 2.88 2.74 3g4iA1 ASN 411 HB3 0.01 0.16 0.03 -0.04 2.79 2.95 3g4iA1 ASN 411 HD21 0.01 -0.17 -0.19 -0.04 7.03 6.64 3g4iA1 ASN 411 HD22 0.01 0.06 -0.08 -0.04 7.74 7.68 3g4iA1 CYS 412 H 0.03 0.37 -0.19 -0.55 8.50 8.17 3g4iA1 CYS 412 HA 0.08 0.18 0.88 -0.75 4.58 4.97 3g4iA1 CYS 412 HB2 0.10 0.16 -0.16 -0.04 2.97 3.03 3g4iA1 CYS 412 HB3 0.30 -0.06 0.08 -0.04 2.97 3.24 3g4iA1 ASP 413 H -0.01 0.02 -0.00 -0.55 8.40 7.86 3g4iA1 ASP 413 HA -0.13 0.12 0.60 -0.75 4.63 4.47 3g4iA1 ASP 413 HB2 -0.00 0.25 0.13 -0.04 2.71 3.05 3g4iA1 ASP 413 HB3 -0.01 -0.07 0.23 -0.04 2.70 2.80 3g4iA1 ILE 414 H -0.48 0.46 0.24 -0.55 8.25 7.92 3g4iA1 ILE 414 HA -0.20 0.06 0.27 -0.75 4.18 3.56 3g4iA1 ILE 414 HB -0.36 -0.03 0.03 -0.04 1.89 1.49 3g4iA1 ILE 414 HG12 -1.11 0.12 0.08 -0.04 1.49 0.54 3g4iA1 ILE 414 HG13 -2.11 -0.03 -0.13 -0.04 1.21 -1.10 3g4iA1 ILE 414 HG23 -0.19 0.04 -0.18 -0.04 0.93 0.56 3g4iA1 ILE 414 HD13 -0.53 -0.00 -0.07 -0.04 0.88 0.24 3g4iA1 PHE 415 H -0.34 0.08 -0.38 -0.55 8.34 7.15 3g4iA1 PHE 415 HA -0.06 0.22 0.77 -0.75 4.62 4.80 3g4iA1 PHE 415 HB2 -0.10 0.04 0.00 -0.04 3.15 3.05 3g4iA1 PHE 415 HB3 -0.11 -0.03 0.11 -0.04 3.06 2.99 3g4iA1 PHE 415 HD2 -0.20 0.06 -0.09 -0.04 7.28 7.01 3g4iA1 PHE 415 HE2 -0.63 0.03 -0.10 -0.04 7.38 6.64 3g4iA1 PHE 415 HZ -1.46 0.02 -0.10 -0.04 7.32 5.74 3g4iA1 GLN 416 H -0.01 0.42 -0.33 -0.55 8.47 8.00 3g4iA1 GLN 416 HA 0.04 0.02 0.21 -0.75 4.36 3.87 3g4iA1 GLN 416 HB2 0.02 -0.04 0.08 -0.04 2.15 2.16 3g4iA1 GLN 416 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 3g4iA1 GLN 416 HG2 0.00 0.04 0.07 -0.04 2.40 2.47 3g4iA1 GLN 416 HG3 0.02 0.03 -0.14 -0.04 2.39 2.27 3g4iA1 GLN 416 HE21 -0.00 -0.13 -0.00 -0.04 6.97 6.79 3g4iA1 GLN 416 HE22 -0.02 0.43 0.07 -0.04 7.69 8.12 3g4iA1 ASN 417 H 0.07 0.14 -0.34 -0.55 8.53 7.85 3g4iA1 ASN 417 HA 0.05 0.14 0.79 -0.75 4.76 4.98 3g4iA1 ASN 417 HB2 0.08 0.25 0.08 -0.04 2.88 3.25 3g4iA1 ASN 417 HB3 0.06 -0.07 0.11 -0.04 2.79 2.85 3g4iA1 ASN 417 HD21 0.03 -0.15 0.03 -0.04 7.03 6.90 3g4iA1 ASN 417 HD22 0.05 0.71 0.22 -0.04 7.74 8.67 3g4iA1 LEU 418 H 0.10 0.34 -0.25 -0.55 8.37 8.03 3g4iA1 LEU 418 HA 0.12 0.05 0.59 -0.75 4.35 4.36 3g4iA1 LEU 418 HB2 0.07 0.18 0.11 -0.04 1.64 1.96 3g4iA1 LEU 418 HB3 0.02 -0.07 -0.05 -0.04 1.64 1.50 3g4iA1 LEU 418 HG 0.17 -0.05 0.01 -0.04 1.64 1.74 3g4iA1 LEU 418 HD13 0.22 0.01 -0.03 -0.04 0.93 1.09 3g4iA1 LEU 418 HD23 -0.24 -0.03 -0.12 -0.04 0.89 0.46 3g4iA1 THR 419 H 0.05 0.06 0.17 -0.55 8.28 8.01 3g4iA1 THR 419 HA 0.02 0.22 0.52 -0.75 4.39 4.40 3g4iA1 THR 419 HB 0.01 -0.04 0.16 -0.04 4.32 4.41 3g4iA1 THR 419 HG23 0.03 0.06 0.09 -0.04 1.22 1.36 3g4iA1 LYS 420 H 0.00 0.20 0.16 -0.55 8.42 8.23 3g4iA1 LYS 420 HA -0.02 0.14 0.44 -0.75 4.32 4.13 3g4iA1 LYS 420 HB2 -0.01 0.10 0.13 -0.04 1.87 2.05 3g4iA1 LYS 420 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.83 3g4iA1 LYS 420 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 3g4iA1 LYS 420 HG3 -0.03 -0.03 -0.20 -0.04 1.46 1.16 3g4iA1 LYS 420 HD2 -0.04 -0.07 0.05 -0.04 1.69 1.59 3g4iA1 LYS 420 HD3 -0.02 0.06 0.02 -0.04 1.68 1.70 3g4iA1 LYS 420 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 3g4iA1 LYS 420 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 3g4iA1 LYS 421 H -0.01 0.11 -0.09 -0.55 8.42 7.88 3g4iA1 LYS 421 HA -0.03 0.10 0.44 -0.75 4.32 4.08 3g4iA1 LYS 421 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 3g4iA1 LYS 421 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.72 3g4iA1 LYS 421 HG2 -0.02 0.03 0.04 -0.04 1.46 1.48 3g4iA1 LYS 421 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 3g4iA1 LYS 421 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 3g4iA1 LYS 421 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 3g4iA1 LYS 421 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 3g4iA1 LYS 421 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 3g4iA1 GLN 422 H 0.00 0.06 -0.28 -0.55 8.47 7.71 3g4iA1 GLN 422 HA -0.00 0.03 0.41 -0.75 4.36 4.04 3g4iA1 GLN 422 HB2 0.03 0.07 0.13 -0.04 2.15 2.34 3g4iA1 GLN 422 HB3 0.01 0.04 -0.00 -0.04 2.02 2.03 3g4iA1 GLN 422 HG2 0.10 -0.00 0.04 -0.04 2.40 2.50 3g4iA1 GLN 422 HG3 0.05 -0.05 0.06 -0.04 2.39 2.40 3g4iA1 GLN 422 HE21 0.19 0.15 0.02 -0.04 6.97 7.29 3g4iA1 GLN 422 HE22 0.24 -0.07 0.02 -0.04 7.69 7.83 3g4iA1 ARG 423 H -0.05 0.62 -0.19 -0.55 8.46 8.30 3g4iA1 ARG 423 HA -0.20 0.01 0.39 -0.75 4.34 3.78 3g4iA1 ARG 423 HB2 -0.06 0.04 0.10 -0.04 1.90 1.94 3g4iA1 ARG 423 HB3 -0.10 -0.03 -0.04 -0.04 1.80 1.60 3g4iA1 ARG 423 HG2 -0.10 -0.07 -0.02 -0.04 1.67 1.43 3g4iA1 ARG 423 HG3 -0.03 0.08 -0.15 -0.04 1.67 1.53 3g4iA1 ARG 423 HD2 -0.01 -0.08 -0.08 -0.04 3.22 3.02 3g4iA1 ARG 423 HD3 0.04 0.20 -0.05 -0.04 3.22 3.36 3g4iA1 GLN 424 H -0.07 0.69 -0.06 -0.55 8.47 8.49 3g4iA1 GLN 424 HA -0.09 0.04 0.50 -0.75 4.36 4.05 3g4iA1 GLN 424 HB2 -0.05 0.06 0.15 -0.04 2.15 2.26 3g4iA1 GLN 424 HB3 -0.06 -0.04 0.00 -0.04 2.02 1.88 3g4iA1 GLN 424 HG2 -0.07 -0.02 0.01 -0.04 2.40 2.28 3g4iA1 GLN 424 HG3 -0.05 0.12 0.02 -0.04 2.39 2.44 3g4iA1 GLN 424 HE21 -0.04 0.00 -0.02 -0.04 6.97 6.87 3g4iA1 GLN 424 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 3g4iA1 SER 425 H -0.06 0.51 -0.17 -0.55 8.46 8.19 3g4iA1 SER 425 HA -0.07 0.02 0.45 -0.75 4.49 4.14 3g4iA1 SER 425 HB2 -0.03 0.01 0.10 -0.04 3.95 3.98 3g4iA1 SER 425 HB3 -0.03 0.09 0.15 -0.04 3.93 4.09 3g4iA1 LEU 426 H -0.11 0.69 -0.03 -0.55 8.37 8.38 3g4iA1 LEU 426 HA -0.08 -0.01 0.38 -0.75 4.35 3.89 3g4iA1 LEU 426 HB2 -0.27 0.01 0.09 -0.04 1.64 1.43 3g4iA1 LEU 426 HB3 -0.29 0.08 0.15 -0.04 1.64 1.54 3g4iA1 LEU 426 HG -0.35 0.00 -0.29 -0.04 1.64 0.96 3g4iA1 LEU 426 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.57 3g4iA1 LEU 426 HD23 -1.27 0.00 -0.08 -0.04 0.89 -0.51 3g4iA1 ARG 427 H -0.12 0.63 -0.21 -0.55 8.46 8.21 3g4iA1 ARG 427 HA 0.08 0.00 0.34 -0.75 4.34 4.01 3g4iA1 ARG 427 HB2 -0.20 0.14 0.13 -0.04 1.90 1.92 3g4iA1 ARG 427 HB3 -0.13 0.06 0.13 -0.04 1.80 1.81 3g4iA1 ARG 427 HG2 -0.24 -0.03 -0.14 -0.04 1.67 1.22 3g4iA1 ARG 427 HG3 -0.72 -0.03 0.01 -0.04 1.67 0.89 3g4iA1 ARG 427 HD2 -0.43 0.00 -0.04 -0.04 3.22 2.70 3g4iA1 ARG 427 HD3 -0.22 0.00 -0.04 -0.04 3.22 2.92 3g4iA1 LYS 428 H -0.04 0.54 -0.16 -0.55 8.42 8.20 3g4iA1 LYS 428 HA 0.02 0.02 0.42 -0.75 4.32 4.02 3g4iA1 LYS 428 HB2 -0.05 0.08 0.13 -0.04 1.87 1.98 3g4iA1 LYS 428 HB3 -0.04 0.07 0.12 -0.04 1.79 1.90 3g4iA1 LYS 428 HG2 0.07 -0.03 -0.19 -0.04 1.46 1.27 3g4iA1 LYS 428 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 3g4iA1 LYS 428 HD2 -0.14 0.02 -0.02 -0.04 1.69 1.52 3g4iA1 LYS 428 HD3 -0.36 -0.03 -0.04 -0.04 1.68 1.22 3g4iA1 LYS 428 HE2 -0.17 -0.03 -0.03 -0.04 2.99 2.72 3g4iA1 LYS 428 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 3g4iA1 MET 429 H 0.07 0.55 -0.14 -0.55 8.47 8.41 3g4iA1 MET 429 HA 0.18 -0.01 0.44 -0.75 4.52 4.38 3g4iA1 MET 429 HB2 0.07 0.14 0.14 -0.04 2.15 2.46 3g4iA1 MET 429 HB3 0.07 -0.04 -0.02 -0.04 2.03 2.00 3g4iA1 MET 429 HG2 0.36 -0.07 0.01 -0.04 2.63 2.88 3g4iA1 MET 429 HG3 0.18 0.19 0.05 -0.04 2.56 2.94 3g4iA1 MET 429 HE3 0.04 0.03 -0.30 -0.04 2.10 1.84 3g4iA1 VAL 430 H 0.12 0.60 -0.14 -0.55 8.24 8.27 3g4iA1 VAL 430 HA 0.12 0.03 0.29 -0.75 4.13 3.81 3g4iA1 VAL 430 HB 0.39 0.08 0.12 -0.04 2.12 2.67 3g4iA1 VAL 430 HG13 0.16 -0.02 -0.15 -0.04 0.97 0.92 3g4iA1 VAL 430 HG23 0.22 0.06 0.03 -0.04 0.95 1.22 3g4iA1 ILE 431 H 0.18 0.62 -0.12 -0.55 8.25 8.38 3g4iA1 ILE 431 HA 0.16 -0.01 0.41 -0.75 4.18 3.99 3g4iA1 ILE 431 HB 0.09 0.11 0.17 -0.04 1.89 2.21 3g4iA1 ILE 431 HG12 0.22 -0.05 0.00 -0.04 1.49 1.62 3g4iA1 ILE 431 HG13 0.29 0.05 0.06 -0.04 1.21 1.58 3g4iA1 ILE 431 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.82 3g4iA1 ILE 431 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 3g4iA1 ASP 432 H 0.10 0.60 -0.15 -0.55 8.40 8.41 3g4iA1 ASP 432 HA 0.06 -0.02 0.30 -0.75 4.63 4.21 3g4iA1 ASP 432 HB2 0.11 0.12 0.16 -0.04 2.71 3.05 3g4iA1 ASP 432 HB3 0.05 -0.06 -0.04 -0.04 2.70 2.62 3g4iA1 ILE 433 H 0.06 0.51 -0.29 -0.55 8.25 7.98 3g4iA1 ILE 433 HA 0.00 0.01 0.43 -0.75 4.18 3.87 3g4iA1 ILE 433 HB 0.03 0.10 0.10 -0.04 1.89 2.08 3g4iA1 ILE 433 HG12 -0.03 -0.05 -0.25 -0.04 1.49 1.11 3g4iA1 ILE 433 HG13 0.01 0.07 -0.03 -0.04 1.21 1.22 3g4iA1 ILE 433 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.70 3g4iA1 ILE 433 HD13 -0.01 -0.03 -0.23 -0.04 0.88 0.57 3g4iA1 VAL 434 H 0.06 0.63 0.02 -0.55 8.24 8.40 3g4iA1 VAL 434 HA 0.06 0.04 0.33 -0.75 4.13 3.81 3g4iA1 VAL 434 HB 0.07 0.03 0.11 -0.04 2.12 2.29 3g4iA1 VAL 434 HG13 0.11 -0.02 -0.06 -0.04 0.97 0.96 3g4iA1 VAL 434 HG23 0.04 0.03 -0.00 -0.04 0.95 0.98 3g4iA1 LEU 435 H 0.05 0.68 -0.08 -0.55 8.37 8.47 3g4iA1 LEU 435 HA 0.03 -0.06 0.39 -0.75 4.35 3.95 3g4iA1 LEU 435 HB2 0.03 0.14 0.03 -0.04 1.64 1.80 3g4iA1 LEU 435 HB3 0.02 -0.09 0.02 -0.04 1.64 1.54 3g4iA1 LEU 435 HG 0.04 0.11 0.03 -0.04 1.64 1.78 3g4iA1 LEU 435 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 3g4iA1 LEU 435 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.70 3g4iA1 ALA 436 H 0.02 0.37 -0.56 -0.55 8.40 7.68 3g4iA1 ALA 436 HA -0.03 -0.01 0.54 -0.75 4.34 4.09 3g4iA1 ALA 436 HB3 -0.04 0.05 0.11 -0.04 1.41 1.48 3g4iA1 THR 437 H 0.04 0.49 -0.35 -0.55 8.28 7.92 3g4iA1 THR 437 HA 0.10 0.10 0.56 -0.75 4.39 4.40 3g4iA1 THR 437 HB 0.18 -0.10 0.08 -0.04 4.32 4.43 3g4iA1 THR 437 HG23 0.03 0.04 -0.05 -0.04 1.22 1.20 3g4iA1 ASP 438 H 0.05 0.35 -0.34 -0.55 8.40 7.90 3g4iA1 ASP 438 HA 0.09 -0.05 0.60 -0.75 4.63 4.51 3g4iA1 ASP 438 HB2 0.03 0.04 0.17 -0.04 2.71 2.91 3g4iA1 ASP 438 HB3 0.03 0.16 0.17 -0.04 2.70 3.02 3g4iA1 MET 439 H 0.10 0.11 0.22 -0.55 8.47 8.35 3g4iA1 MET 439 HA 0.16 0.19 0.32 -0.75 4.52 4.44 3g4iA1 MET 439 HB2 0.10 -0.08 0.15 -0.04 2.15 2.28 3g4iA1 MET 439 HB3 0.10 0.01 0.08 -0.04 2.03 2.18 3g4iA1 MET 439 HG2 0.17 0.11 0.08 -0.04 2.63 2.94 3g4iA1 MET 439 HG3 0.13 -0.02 0.05 -0.04 2.56 2.68 3g4iA1 MET 439 HE3 -0.01 -0.02 0.04 -0.04 2.10 2.07 3g4iA1 SER 440 H 0.06 0.01 -0.27 -0.55 8.46 7.71 3g4iA1 SER 440 HA 0.06 0.11 0.58 -0.75 4.49 4.49 3g4iA1 SER 440 HB2 0.03 0.05 0.14 -0.04 3.95 4.13 3g4iA1 SER 440 HB3 0.04 -0.08 0.11 -0.04 3.93 3.96 3g4iA1 LYS 441 H 0.04 0.60 -0.38 -0.55 8.42 8.13 3g4iA1 LYS 441 HA 0.01 0.11 0.77 -0.75 4.32 4.46 3g4iA1 LYS 441 HB2 -0.05 0.29 0.04 -0.04 1.87 2.11 3g4iA1 LYS 441 HB3 -0.03 -0.07 0.14 -0.04 1.79 1.78 3g4iA1 LYS 441 HG2 0.01 -0.13 -0.01 -0.04 1.46 1.28 3g4iA1 LYS 441 HG3 -0.01 0.15 0.05 -0.04 1.46 1.61 3g4iA1 LYS 441 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 3g4iA1 LYS 441 HD3 0.01 -0.02 -0.23 -0.04 1.68 1.41 3g4iA1 LYS 441 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 3g4iA1 LYS 441 HE3 0.01 0.05 -0.03 -0.04 2.99 2.97 3g4iA1 HIS 442 H 0.14 0.39 -0.29 -0.55 8.41 8.11 3g4iA1 HIS 442 HA -0.15 0.11 0.25 -0.75 4.63 4.09 3g4iA1 HIS 442 HB2 0.15 0.02 0.13 -0.04 3.26 3.53 3g4iA1 HIS 442 HB3 0.09 0.06 0.18 -0.04 3.20 3.49 3g4iA1 HIS 442 HD2 0.11 -0.03 -0.07 -0.04 6.97 6.93 3g4iA1 HIS 442 HE1 0.09 0.05 0.01 -0.04 7.75 7.86 3g4iA1 MET 443 H 0.09 0.16 -0.10 -0.55 8.47 8.07 3g4iA1 MET 443 HA -0.15 0.11 0.36 -0.75 4.52 4.08 3g4iA1 MET 443 HB2 0.04 -0.01 0.09 -0.04 2.15 2.23 3g4iA1 MET 443 HB3 0.03 0.03 0.02 -0.04 2.03 2.07 3g4iA1 MET 443 HG2 0.20 -0.03 0.07 -0.04 2.63 2.83 3g4iA1 MET 443 HG3 0.11 0.02 0.04 -0.04 2.56 2.69 3g4iA1 MET 443 HE3 0.22 0.03 0.02 -0.04 2.10 2.33 3g4iA1 ASN 444 H -0.02 0.13 -0.16 -0.55 8.53 7.93 3g4iA1 ASN 444 HA -0.03 0.04 0.51 -0.75 4.76 4.53 3g4iA1 ASN 444 HB2 -0.02 0.08 0.11 -0.04 2.88 3.01 3g4iA1 ASN 444 HB3 -0.02 0.02 -0.01 -0.04 2.79 2.74 3g4iA1 ASN 444 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 3g4iA1 ASN 444 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 3g4iA1 LEU 445 H -0.09 0.53 -0.15 -0.55 8.37 8.12 3g4iA1 LEU 445 HA -0.06 -0.02 0.41 -0.75 4.35 3.93 3g4iA1 LEU 445 HB2 -0.15 0.19 0.12 -0.04 1.64 1.77 3g4iA1 LEU 445 HB3 -0.19 0.08 0.08 -0.04 1.64 1.57 3g4iA1 LEU 445 HG -0.08 -0.05 -0.07 -0.04 1.64 1.40 3g4iA1 LEU 445 HD13 -0.07 -0.02 0.00 -0.04 0.93 0.80 3g4iA1 LEU 445 HD23 -0.32 0.03 -0.11 -0.04 0.89 0.44 3g4iA1 LEU 446 H -0.21 0.66 -0.07 -0.55 8.37 8.20 3g4iA1 LEU 446 HA -0.07 0.02 0.48 -0.75 4.35 4.03 3g4iA1 LEU 446 HB2 -0.35 0.04 0.10 -0.04 1.64 1.38 3g4iA1 LEU 446 HB3 -0.20 0.07 0.16 -0.04 1.64 1.62 3g4iA1 LEU 446 HG -0.04 -0.02 -0.19 -0.04 1.64 1.35 3g4iA1 LEU 446 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3g4iA1 LEU 446 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 3g4iA1 ALA 447 H -0.07 0.66 -0.06 -0.55 8.40 8.39 3g4iA1 ALA 447 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 3g4iA1 ALA 447 HB3 -0.02 0.03 0.15 -0.04 1.41 1.53 3g4iA1 ASP 448 H -0.03 0.55 -0.13 -0.55 8.40 8.25 3g4iA1 ASP 448 HA -0.01 -0.01 0.42 -0.75 4.63 4.27 3g4iA1 ASP 448 HB2 -0.02 0.12 0.10 -0.04 2.71 2.87 3g4iA1 ASP 448 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.62 3g4iA1 LEU 449 H -0.02 0.49 -0.15 -0.55 8.37 8.15 3g4iA1 LEU 449 HA 0.00 0.00 0.50 -0.75 4.35 4.10 3g4iA1 LEU 449 HB2 0.02 0.06 0.12 -0.04 1.64 1.81 3g4iA1 LEU 449 HB3 0.01 0.11 0.14 -0.04 1.64 1.85 3g4iA1 LEU 449 HG 0.02 -0.00 -0.18 -0.04 1.64 1.43 3g4iA1 LEU 449 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.95 3g4iA1 LEU 449 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.89 3g4iA1 LYS 450 H -0.01 0.62 -0.10 -0.55 8.42 8.37 3g4iA1 LYS 450 HA -0.01 0.03 0.50 -0.75 4.32 4.08 3g4iA1 LYS 450 HB2 -0.01 0.19 0.22 -0.04 1.87 2.23 3g4iA1 LYS 450 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 3g4iA1 LYS 450 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 3g4iA1 LYS 450 HG3 -0.01 0.16 0.05 -0.04 1.46 1.63 3g4iA1 LYS 450 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 3g4iA1 LYS 450 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.61 3g4iA1 LYS 450 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 3g4iA1 LYS 450 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 3g4iA1 THR 451 H -0.01 0.48 -0.05 -0.55 8.28 8.15 3g4iA1 THR 451 HA -0.01 0.00 0.41 -0.75 4.39 4.04 3g4iA1 THR 451 HB -0.01 0.13 0.13 -0.04 4.32 4.52 3g4iA1 THR 451 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 3g4iA1 MET 452 H -0.02 0.49 -0.27 -0.55 8.47 8.12 3g4iA1 MET 452 HA -0.03 -0.02 0.48 -0.75 4.52 4.21 3g4iA1 MET 452 HB2 -0.02 -0.03 0.12 -0.04 2.15 2.18 3g4iA1 MET 452 HB3 -0.03 0.19 0.19 -0.04 2.03 2.34 3g4iA1 MET 452 HG2 -0.06 0.05 -0.16 -0.04 2.63 2.43 3g4iA1 MET 452 HG3 -0.04 -0.05 0.01 -0.04 2.56 2.44 3g4iA1 MET 452 HE3 -0.02 -0.02 0.04 -0.04 2.10 2.06 3g4iA1 VAL 453 H -0.04 0.56 -0.05 -0.55 8.24 8.16 3g4iA1 VAL 453 HA -0.07 0.03 0.47 -0.75 4.13 3.81 3g4iA1 VAL 453 HB -0.04 0.08 0.19 -0.04 2.12 2.32 3g4iA1 VAL 453 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 3g4iA1 VAL 453 HG23 -0.07 0.07 0.08 -0.04 0.95 0.99 3g4iA1 GLU 454 H -0.03 0.55 -0.15 -0.55 8.60 8.43 3g4iA1 GLU 454 HA -0.03 -0.01 0.40 -0.75 4.29 3.89 3g4iA1 GLU 454 HB2 -0.02 0.17 0.18 -0.04 2.09 2.38 3g4iA1 GLU 454 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.87 3g4iA1 GLU 454 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 3g4iA1 GLU 454 HG3 -0.02 0.18 0.01 -0.04 2.34 2.47 3g4iA1 THR 455 H -0.03 0.37 -0.29 -0.55 8.28 7.78 3g4iA1 THR 455 HA -0.03 0.10 0.72 -0.75 4.39 4.43 3g4iA1 THR 455 HB -0.02 -0.10 0.15 -0.04 4.32 4.30 3g4iA1 THR 455 HG23 -0.02 0.03 -0.00 -0.04 1.22 1.19 3g4iA1 LYS 456 H -0.04 0.32 -0.49 -0.55 8.42 7.65 3g4iA1 LYS 456 HA -0.05 -0.08 0.40 -0.75 4.32 3.83 3g4iA1 LYS 456 HB2 -0.06 -0.00 0.26 -0.04 1.87 2.03 3g4iA1 LYS 456 HB3 -0.05 0.01 0.14 -0.04 1.79 1.85 3g4iA1 LYS 456 HG2 -0.06 -0.10 -0.22 -0.04 1.46 1.04 3g4iA1 LYS 456 HG3 -0.08 -0.03 0.02 -0.04 1.46 1.33 3g4iA1 LYS 456 HD2 -0.10 -0.04 0.12 -0.04 1.69 1.63 3g4iA1 LYS 456 HD3 -0.07 -0.00 0.04 -0.04 1.68 1.61 3g4iA1 LYS 456 HE2 -0.07 0.14 0.07 -0.04 2.99 3.10 3g4iA1 LYS 456 HE3 -0.06 -0.12 -0.02 -0.04 2.99 2.75 3g4iA1 LYS 457 H -0.05 0.14 0.31 -0.55 8.42 8.26 3g4iA1 LYS 457 HA -0.04 0.15 0.91 -0.75 4.32 4.60 3g4iA1 LYS 457 HB2 -0.03 0.14 0.05 -0.04 1.87 1.99 3g4iA1 LYS 457 HB3 -0.04 -0.04 0.14 -0.04 1.79 1.81 3g4iA1 LYS 457 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.28 3g4iA1 LYS 457 HG3 -0.03 0.01 0.13 -0.04 1.46 1.53 3g4iA1 LYS 457 HD2 -0.02 0.03 0.02 -0.04 1.69 1.67 3g4iA1 LYS 457 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 3g4iA1 LYS 457 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.86 3g4iA1 LYS 457 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 3g4iA1 VAL 458 H -0.04 0.22 0.16 -0.55 8.24 8.04 3g4iA1 VAL 458 HA -0.05 0.24 0.82 -0.75 4.13 4.38 3g4iA1 VAL 458 HB -0.04 0.07 -0.29 -0.04 2.12 1.82 3g4iA1 VAL 458 HG13 -0.06 -0.00 -0.40 -0.04 0.97 0.48 3g4iA1 VAL 458 HG23 -0.03 -0.04 -0.18 -0.04 0.95 0.66 3g4iA1 THR 459 H -0.04 0.64 0.08 -0.55 8.28 8.40 3g4iA1 THR 459 HA -0.03 0.02 0.65 -0.75 4.39 4.28 3g4iA1 THR 459 HB -0.03 -0.02 -0.01 -0.04 4.32 4.23 3g4iA1 THR 459 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 3g4iA1 SER 460 H -0.02 0.09 0.11 -0.55 8.46 8.10 3g4iA1 SER 460 HA -0.02 -0.05 0.28 -0.75 4.49 3.95 3g4iA1 SER 460 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 3g4iA1 SER 460 HB3 -0.02 -0.00 0.10 -0.04 3.93 3.96 3g4iA1 SER 461 H -0.02 0.01 0.14 -0.55 8.46 8.05 3g4iA1 SER 461 HA -0.02 -0.07 0.37 -0.75 4.49 4.01 3g4iA1 SER 461 HB2 -0.02 0.17 0.48 -0.04 3.95 4.54 3g4iA1 SER 461 HB3 -0.02 -0.05 0.18 -0.04 3.93 4.00 3g4iA1 GLY 462 H -0.02 0.01 0.05 -0.55 8.43 7.92 3g4iA1 GLY 462 HA2 -0.03 0.29 -0.28 -0.51 4.01 3.47 3g4iA1 GLY 462 HA3 -0.03 -0.06 0.22 -0.51 4.01 3.63 3g4iA1 VAL 463 H -0.04 0.42 0.35 -0.55 8.24 8.43 3g4iA1 VAL 463 HA -0.06 0.11 0.87 -0.75 4.13 4.31 3g4iA1 VAL 463 HB -0.05 -0.05 0.16 -0.04 2.12 2.15 3g4iA1 VAL 463 HG13 -0.08 0.14 -0.08 -0.04 0.97 0.91 3g4iA1 VAL 463 HG23 -0.04 0.02 0.06 -0.04 0.95 0.95 3g4iA1 LEU 464 H -0.09 0.71 0.37 -0.55 8.37 8.82 3g4iA1 LEU 464 HA -0.09 0.13 0.57 -0.75 4.35 4.21 3g4iA1 LEU 464 HB2 -0.13 0.09 0.18 -0.04 1.64 1.74 3g4iA1 LEU 464 HB3 -0.14 -0.08 0.09 -0.04 1.64 1.47 3g4iA1 LEU 464 HG -0.11 -0.02 -0.16 -0.04 1.64 1.31 3g4iA1 LEU 464 HD13 -0.11 0.07 0.12 -0.04 0.93 0.97 3g4iA1 LEU 464 HD23 -0.13 -0.03 -0.06 -0.04 0.89 0.63 3g4iA1 LEU 465 H -0.08 0.55 0.30 -0.55 8.37 8.59 3g4iA1 LEU 465 HA -0.08 0.14 0.83 -0.75 4.35 4.49 3g4iA1 LEU 465 HB2 -0.05 -0.01 -0.20 -0.04 1.64 1.34 3g4iA1 LEU 465 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.54 3g4iA1 LEU 465 HG -0.05 -0.05 -0.21 -0.04 1.64 1.30 3g4iA1 LEU 465 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 3g4iA1 LEU 465 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 3g4iA1 LEU 466 H -0.09 0.30 0.05 -0.55 8.37 8.08 3g4iA1 LEU 466 HA -0.05 0.11 0.85 -0.75 4.35 4.51 3g4iA1 LEU 466 HB2 -0.13 0.05 0.06 -0.04 1.64 1.57 3g4iA1 LEU 466 HB3 -0.05 -0.13 -0.10 -0.04 1.64 1.32 3g4iA1 LEU 466 HG -0.14 0.01 -0.49 -0.04 1.64 0.98 3g4iA1 LEU 466 HD13 -0.16 0.00 -0.11 -0.04 0.93 0.62 3g4iA1 LEU 466 HD23 -0.06 0.07 -0.13 -0.04 0.89 0.74 3g4iA1 ASP 467 H -0.02 0.12 0.12 -0.55 8.40 8.06 3g4iA1 ASP 467 HA -0.02 0.22 0.43 -0.75 4.63 4.50 3g4iA1 ASP 467 HB2 -0.00 -0.03 -0.03 -0.04 2.71 2.60 3g4iA1 ASP 467 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 3g4iA1 ASN 468 H 0.01 0.06 0.07 -0.55 8.53 8.12 3g4iA1 ASN 468 HA 0.05 0.29 0.89 -0.75 4.76 5.24 3g4iA1 ASN 468 HB2 0.06 -0.06 0.12 -0.04 2.88 2.96 3g4iA1 ASN 468 HB3 0.03 0.15 -0.10 -0.04 2.79 2.84 3g4iA1 ASN 468 HD21 0.00 0.11 0.01 -0.04 7.03 7.10 3g4iA1 ASN 468 HD22 0.01 0.05 -0.05 -0.04 7.74 7.71 3g4iA1 TYR 469 H 0.17 0.23 0.15 -0.55 8.29 8.30 3g4iA1 TYR 469 HA 0.04 0.10 0.32 -0.75 4.56 4.27 3g4iA1 TYR 469 HB2 0.02 0.06 0.12 -0.04 3.06 3.23 3g4iA1 TYR 469 HB3 0.02 -0.00 0.12 -0.04 2.98 3.07 3g4iA1 TYR 469 HD2 0.03 0.00 -0.08 -0.04 7.15 7.06 3g4iA1 TYR 469 HE2 0.02 0.04 -0.06 -0.04 6.85 6.80 3g4iA1 SER 470 H 0.10 0.10 -0.15 -0.55 8.46 7.97 3g4iA1 SER 470 HA -0.06 0.09 0.32 -0.75 4.49 4.09 3g4iA1 SER 470 HB2 0.06 0.01 0.08 -0.04 3.95 4.06 3g4iA1 SER 470 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 3g4iA1 ASP 471 H -0.01 0.08 -0.27 -0.55 8.40 7.65 3g4iA1 ASP 471 HA -0.02 0.13 0.47 -0.75 4.63 4.46 3g4iA1 ASP 471 HB2 -0.01 -0.08 0.12 -0.04 2.71 2.70 3g4iA1 ASP 471 HB3 -0.02 0.11 -0.02 -0.04 2.70 2.73 3g4iA1 ARG 472 H -0.04 0.39 -0.09 -0.55 8.46 8.17 3g4iA1 ARG 472 HA 0.12 0.10 0.42 -0.75 4.34 4.23 3g4iA1 ARG 472 HB2 -0.03 0.00 0.11 -0.04 1.90 1.95 3g4iA1 ARG 472 HB3 0.19 -0.03 -0.03 -0.04 1.80 1.89 3g4iA1 ARG 472 HG2 0.01 0.07 -0.06 -0.04 1.67 1.65 3g4iA1 ARG 472 HG3 0.01 -0.00 -0.09 -0.04 1.67 1.54 3g4iA1 ARG 472 HD2 0.04 0.05 -0.28 -0.04 3.22 2.99 3g4iA1 ARG 472 HD3 0.10 -0.11 -0.19 -0.04 3.22 2.97 3g4iA1 ILE 473 H -0.33 0.73 -0.03 -0.55 8.25 8.08 3g4iA1 ILE 473 HA -0.16 0.02 0.32 -0.75 4.18 3.61 3g4iA1 ILE 473 HB -1.12 -0.02 0.06 -0.04 1.89 0.76 3g4iA1 ILE 473 HG12 -0.08 0.00 -0.04 -0.04 1.49 1.34 3g4iA1 ILE 473 HG13 -0.10 0.01 -0.09 -0.04 1.21 0.99 3g4iA1 ILE 473 HG23 -0.32 0.03 -0.05 -0.04 0.93 0.55 3g4iA1 ILE 473 HD13 -0.05 0.01 0.02 -0.04 0.88 0.83 3g4iA1 GLN 474 H -0.10 0.38 -0.30 -0.55 8.47 7.91 3g4iA1 GLN 474 HA -0.03 0.00 0.39 -0.75 4.36 3.97 3g4iA1 GLN 474 HB2 -0.03 0.20 0.19 -0.04 2.15 2.47 3g4iA1 GLN 474 HB3 -0.01 0.11 0.13 -0.04 2.02 2.21 3g4iA1 GLN 474 HG2 0.01 -0.01 -0.13 -0.04 2.40 2.23 3g4iA1 GLN 474 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 3g4iA1 GLN 474 HE21 -0.01 0.32 -0.30 -0.04 6.97 6.94 3g4iA1 GLN 474 HE22 -0.01 -0.05 -0.52 -0.04 7.69 7.07 3g4iA1 VAL 475 H 0.05 0.47 -0.25 -0.55 8.24 7.96 3g4iA1 VAL 475 HA 0.19 0.03 0.43 -0.75 4.13 4.02 3g4iA1 VAL 475 HB 0.28 0.10 0.13 -0.04 2.12 2.59 3g4iA1 VAL 475 HG13 0.32 -0.01 -0.12 -0.04 0.97 1.13 3g4iA1 VAL 475 HG23 0.04 0.06 0.03 -0.04 0.95 1.03 3g4iA1 LEU 476 H 0.03 0.46 -0.13 -0.55 8.37 8.18 3g4iA1 LEU 476 HA -0.08 0.04 0.43 -0.75 4.35 3.97 3g4iA1 LEU 476 HB2 -0.09 0.04 0.12 -0.04 1.64 1.67 3g4iA1 LEU 476 HB3 -0.12 -0.04 -0.02 -0.04 1.64 1.41 3g4iA1 LEU 476 HG -0.28 0.14 0.01 -0.04 1.64 1.47 3g4iA1 LEU 476 HD13 -0.23 -0.04 -0.08 -0.04 0.93 0.55 3g4iA1 LEU 476 HD23 -0.80 -0.01 -0.07 -0.04 0.89 -0.03 3g4iA1 GLN 477 H -0.03 0.78 -0.08 -0.55 8.47 8.60 3g4iA1 GLN 477 HA -0.03 0.00 0.45 -0.75 4.36 4.02 3g4iA1 GLN 477 HB2 -0.02 0.09 0.15 -0.04 2.15 2.32 3g4iA1 GLN 477 HB3 -0.04 -0.03 -0.01 -0.04 2.02 1.91 3g4iA1 GLN 477 HG2 -0.02 0.07 -0.16 -0.04 2.40 2.25 3g4iA1 GLN 477 HG3 -0.04 0.07 -0.08 -0.04 2.39 2.30 3g4iA1 GLN 477 HE21 -0.00 -0.10 -0.05 -0.04 6.97 6.78 3g4iA1 GLN 477 HE22 0.00 0.43 -0.05 -0.04 7.69 8.03 3g4iA1 ASN 478 H 0.03 0.59 -0.12 -0.55 8.53 8.49 3g4iA1 ASN 478 HA 0.01 0.01 0.43 -0.75 4.76 4.45 3g4iA1 ASN 478 HB2 0.16 0.14 0.15 -0.04 2.88 3.29 3g4iA1 ASN 478 HB3 0.12 -0.05 -0.02 -0.04 2.79 2.81 3g4iA1 ASN 478 HD21 -0.00 0.04 0.03 -0.04 7.03 7.05 3g4iA1 ASN 478 HD22 0.04 0.32 0.06 -0.04 7.74 8.12 3g4iA1 MET 479 H -0.04 0.59 -0.24 -0.55 8.47 8.24 3g4iA1 MET 479 HA -1.08 0.00 0.43 -0.75 4.52 3.12 3g4iA1 MET 479 HB2 0.04 0.12 0.07 -0.04 2.15 2.34 3g4iA1 MET 479 HB3 -0.12 0.09 0.12 -0.04 2.03 2.08 3g4iA1 MET 479 HG2 -0.20 -0.06 -0.24 -0.04 2.63 2.09 3g4iA1 MET 479 HG3 -0.27 -0.03 -0.05 -0.04 2.56 2.17 3g4iA1 MET 479 HE3 0.29 0.01 -0.15 -0.04 2.10 2.21 3g4iA1 VAL 480 H -0.13 0.56 -0.10 -0.55 8.24 8.01 3g4iA1 VAL 480 HA -0.16 0.01 0.52 -0.75 4.13 3.76 3g4iA1 VAL 480 HB -0.08 0.12 0.08 -0.04 2.12 2.20 3g4iA1 VAL 480 HG13 -0.16 -0.02 -0.14 -0.04 0.97 0.60 3g4iA1 VAL 480 HG23 -0.09 0.02 0.02 -0.04 0.95 0.86 3g4iA1 HIS 481 H -0.03 0.57 -0.20 -0.55 8.41 8.21 3g4iA1 HIS 481 HA -0.08 -0.01 0.38 -0.75 4.63 4.16 3g4iA1 HIS 481 HB2 -0.06 0.11 0.02 -0.04 3.26 3.29 3g4iA1 HIS 481 HB3 -0.13 0.07 0.13 -0.04 3.20 3.23 3g4iA1 HIS 481 HD2 -0.00 0.01 -0.08 -0.04 6.97 6.85 3g4iA1 HIS 481 HE1 0.13 -0.08 -0.05 -0.04 7.75 7.70 3g4iA1 CYS 482 H -0.37 0.68 -0.21 -0.55 8.50 8.05 3g4iA1 CYS 482 HA -0.60 -0.01 0.35 -0.75 4.58 3.57 3g4iA1 CYS 482 HB2 -1.04 0.17 0.14 -0.04 2.97 2.20 3g4iA1 CYS 482 HB3 -1.72 -0.08 -0.09 -0.04 2.97 1.04 3g4iA1 ALA 483 H -0.23 0.51 -0.25 -0.55 8.40 7.89 3g4iA1 ALA 483 HA 0.13 -0.03 0.39 -0.75 4.34 4.09 3g4iA1 ALA 483 HB3 -0.10 0.03 0.09 -0.04 1.41 1.40 3g4iA1 ASP 484 H -0.13 0.70 -0.14 -0.55 8.40 8.28 3g4iA1 ASP 484 HA -0.04 -0.04 0.42 -0.75 4.63 4.22 3g4iA1 ASP 484 HB2 -0.12 0.14 0.12 -0.04 2.71 2.81 3g4iA1 ASP 484 HB3 -0.01 0.13 0.10 -0.04 2.70 2.87 3g4iA1 LEU 485 H -0.07 0.48 -0.40 -0.55 8.37 7.83 3g4iA1 LEU 485 HA 0.11 0.03 0.71 -0.75 4.35 4.45 3g4iA1 LEU 485 HB2 -0.14 0.12 0.10 -0.04 1.64 1.69 3g4iA1 LEU 485 HB3 0.01 -0.12 0.17 -0.04 1.64 1.66 3g4iA1 LEU 485 HG -0.23 0.11 -0.07 -0.04 1.64 1.40 3g4iA1 LEU 485 HD13 -0.28 -0.02 -0.06 -0.04 0.93 0.53 3g4iA1 LEU 485 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.95 3g4iA1 SER 486 H 0.05 0.35 -0.46 -0.55 8.46 7.86 3g4iA1 SER 486 HA 0.33 0.14 0.65 -0.75 4.49 4.86 3g4iA1 SER 486 HB2 0.30 -0.13 0.06 -0.04 3.95 4.14 3g4iA1 SER 486 HB3 0.43 0.18 0.11 -0.04 3.93 4.61 3g4iA1 ASN 487 H -0.05 0.16 -0.15 -0.55 8.53 7.94 3g4iA1 ASN 487 HA -0.09 0.01 0.21 -0.75 4.76 4.13 3g4iA1 ASN 487 HB2 0.11 0.05 0.03 -0.04 2.88 3.03 3g4iA1 ASN 487 HB3 0.32 -0.05 -0.00 -0.04 2.79 3.02 3g4iA1 ASN 487 HD21 -1.08 0.04 0.00 -0.04 7.03 5.96 3g4iA1 ASN 487 HD22 -0.58 -0.05 -0.05 -0.04 7.74 7.02 3g4iA1 PRO 488 HA -1.88 0.05 0.49 -0.51 4.44 2.60 3g4iA1 PRO 488 HB2 -0.27 0.06 -0.08 -0.04 2.28 1.95 3g4iA1 PRO 488 HB3 -0.43 0.00 0.07 -0.04 2.02 1.61 3g4iA1 PRO 488 HG2 -0.12 0.05 -0.03 -0.04 2.03 1.89 3g4iA1 PRO 488 HG3 0.02 -0.02 -0.02 -0.04 2.03 1.97 3g4iA1 PRO 488 HD2 -0.08 0.31 -0.26 -0.04 3.68 3.60 3g4iA1 PRO 488 HD3 0.03 -0.02 -0.05 -0.04 3.65 3.57 3g4iA1 THR 489 H -0.21 0.43 -0.44 -0.55 8.28 7.52 3g4iA1 THR 489 HA -0.18 0.09 0.68 -0.75 4.39 4.23 3g4iA1 THR 489 HB -0.46 -0.04 0.11 -0.04 4.32 3.88 3g4iA1 THR 489 HG23 -1.10 -0.01 -0.05 -0.04 1.22 0.02 3g4iA1 LYS 490 H -0.06 0.32 -0.24 -0.55 8.42 7.88 3g4iA1 LYS 490 HA 0.05 0.10 0.61 -0.75 4.32 4.32 3g4iA1 LYS 490 HB2 0.11 0.05 0.05 -0.04 1.87 2.04 3g4iA1 LYS 490 HB3 0.01 -0.07 0.12 -0.04 1.79 1.81 3g4iA1 LYS 490 HG2 -0.16 0.21 -0.08 -0.04 1.46 1.38 3g4iA1 LYS 490 HG3 -0.06 -0.08 -0.04 -0.04 1.46 1.23 3g4iA1 LYS 490 HD2 -0.53 -0.13 0.06 -0.04 1.69 1.04 3g4iA1 LYS 490 HD3 -0.80 0.08 -0.09 -0.04 1.68 0.83 3g4iA1 LYS 490 HE2 -2.74 -0.04 -0.00 -0.04 2.99 0.16 3g4iA1 LYS 490 HE3 -1.01 0.10 -0.09 -0.04 2.99 1.94 3g4iA1 PRO 491 HA 0.04 0.09 0.56 -0.51 4.44 4.62 3g4iA1 PRO 491 HB2 0.04 -0.13 0.08 -0.04 2.28 2.23 3g4iA1 PRO 491 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 3g4iA1 PRO 491 HG2 0.06 0.11 0.12 -0.04 2.03 2.28 3g4iA1 PRO 491 HG3 0.06 0.10 0.09 -0.04 2.03 2.25 3g4iA1 PRO 491 HD2 0.02 0.03 0.22 -0.04 3.68 3.92 3g4iA1 PRO 491 HD3 0.11 0.23 0.12 -0.04 3.65 4.07 3g4iA1 LEU 492 H -0.03 0.20 0.18 -0.55 8.37 8.17 3g4iA1 LEU 492 HA 0.06 0.12 0.29 -0.75 4.35 4.07 3g4iA1 LEU 492 HB2 -0.22 0.09 0.16 -0.04 1.64 1.63 3g4iA1 LEU 492 HB3 -0.29 -0.02 0.08 -0.04 1.64 1.37 3g4iA1 LEU 492 HG -0.70 -0.05 -0.11 -0.04 1.64 0.74 3g4iA1 LEU 492 HD13 -0.48 0.00 0.05 -0.04 0.93 0.47 3g4iA1 LEU 492 HD23 -1.59 0.02 -0.01 -0.04 0.89 -0.73 3g4iA1 GLN 493 H -0.09 0.10 -0.22 -0.55 8.47 7.72 3g4iA1 GLN 493 HA -0.15 0.07 0.41 -0.75 4.36 3.95 3g4iA1 GLN 493 HB2 -0.05 -0.01 0.02 -0.04 2.15 2.07 3g4iA1 GLN 493 HB3 -0.09 0.02 -0.05 -0.04 2.02 1.87 3g4iA1 GLN 493 HG2 -0.11 0.03 0.02 -0.04 2.40 2.31 3g4iA1 GLN 493 HG3 -0.12 -0.04 0.03 -0.04 2.39 2.22 3g4iA1 GLN 493 HE21 -0.03 0.05 0.00 -0.04 6.97 6.96 3g4iA1 GLN 493 HE22 -0.04 -0.08 0.00 -0.04 7.69 7.53 3g4iA1 LEU 494 H 0.04 0.34 -0.20 -0.55 8.37 8.00 3g4iA1 LEU 494 HA 0.01 0.03 0.65 -0.75 4.35 4.28 3g4iA1 LEU 494 HB2 0.14 0.17 0.11 -0.04 1.64 2.02 3g4iA1 LEU 494 HB3 0.25 -0.02 -0.00 -0.04 1.64 1.83 3g4iA1 LEU 494 HG 0.09 -0.06 -0.01 -0.04 1.64 1.62 3g4iA1 LEU 494 HD13 0.07 0.06 0.00 -0.04 0.93 1.02 3g4iA1 LEU 494 HD23 0.15 -0.03 0.06 -0.04 0.89 1.03 3g4iA1 TYR 495 H 0.24 0.49 -0.13 -0.55 8.29 8.34 3g4iA1 TYR 495 HA 0.39 0.02 0.30 -0.75 4.56 4.51 3g4iA1 TYR 495 HB2 0.14 0.24 -0.00 -0.04 3.06 3.39 3g4iA1 TYR 495 HB3 0.06 -0.02 0.07 -0.04 2.98 3.05 3g4iA1 TYR 495 HD2 0.22 -0.05 -0.04 -0.04 7.15 7.24 3g4iA1 TYR 495 HE2 0.32 -0.00 -0.08 -0.04 6.85 7.04 3g4iA1 ARG 496 H -0.03 0.71 -0.09 -0.55 8.46 8.50 3g4iA1 ARG 496 HA -0.09 -0.01 0.42 -0.75 4.34 3.90 3g4iA1 ARG 496 HB2 -0.17 0.11 0.09 -0.04 1.90 1.88 3g4iA1 ARG 496 HB3 -0.12 -0.03 -0.01 -0.04 1.80 1.59 3g4iA1 ARG 496 HG2 -0.35 -0.05 0.01 -0.04 1.67 1.24 3g4iA1 ARG 496 HG3 -0.49 0.02 -0.02 -0.04 1.67 1.14 3g4iA1 ARG 496 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 3g4iA1 ARG 496 HD3 -0.14 0.01 -0.02 -0.04 3.22 3.02 3g4iA1 GLN 497 H -0.14 0.33 -0.33 -0.55 8.47 7.78 3g4iA1 GLN 497 HA -0.28 0.02 0.53 -0.75 4.36 3.88 3g4iA1 GLN 497 HB2 -0.54 0.19 0.21 -0.04 2.15 1.97 3g4iA1 GLN 497 HB3 -1.12 -0.06 0.03 -0.04 2.02 0.82 3g4iA1 GLN 497 HG2 -0.47 -0.04 0.07 -0.04 2.40 1.92 3g4iA1 GLN 497 HG3 -0.33 0.19 0.14 -0.04 2.39 2.35 3g4iA1 GLN 497 HE21 -0.18 -0.14 -0.02 -0.04 6.97 6.59 3g4iA1 GLN 497 HE22 -0.21 0.29 -0.02 -0.04 7.69 7.71 3g4iA1 TRP 498 H 0.06 0.49 -0.12 -0.55 7.97 7.86 3g4iA1 TRP 498 HA 0.18 0.02 0.49 -0.75 4.62 4.55 3g4iA1 TRP 498 HB2 0.27 0.16 0.15 -0.04 3.23 3.77 3g4iA1 TRP 498 HB3 0.31 -0.05 0.01 -0.04 3.23 3.46 3g4iA1 TRP 498 HD1 0.17 0.02 -0.19 -0.04 7.22 7.19 3g4iA1 TRP 498 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.05 3g4iA1 TRP 498 HE3 0.00 -0.03 0.07 -0.04 7.59 7.59 3g4iA1 TRP 498 HZ2 -0.41 -0.02 -0.06 -0.04 7.44 6.90 3g4iA1 TRP 498 HZ3 -0.24 0.02 0.01 -0.04 7.13 6.88 3g4iA1 TRP 498 HH2 -0.36 -0.06 -0.42 -0.04 7.19 6.31 3g4iA1 THR 499 H 0.24 0.66 -0.02 -0.55 8.28 8.61 3g4iA1 THR 499 HA 0.02 -0.01 0.48 -0.75 4.39 4.13 3g4iA1 THR 499 HB 0.02 0.09 0.13 -0.04 4.32 4.52 3g4iA1 THR 499 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 3g4iA1 ASP 500 H -0.02 0.62 -0.11 -0.55 8.40 8.34 3g4iA1 ASP 500 HA -0.06 -0.01 0.43 -0.75 4.63 4.24 3g4iA1 ASP 500 HB2 -0.10 0.17 0.17 -0.04 2.71 2.91 3g4iA1 ASP 500 HB3 -0.07 -0.04 0.00 -0.04 2.70 2.54 3g4iA1 ARG 501 H 0.01 0.45 -0.26 -0.55 8.46 8.12 3g4iA1 ARG 501 HA -0.02 0.02 0.47 -0.75 4.34 4.05 3g4iA1 ARG 501 HB2 0.26 0.10 0.22 -0.04 1.90 2.44 3g4iA1 ARG 501 HB3 0.19 -0.03 -0.19 -0.04 1.80 1.73 3g4iA1 ARG 501 HG2 -0.02 -0.02 0.07 -0.04 1.67 1.66 3g4iA1 ARG 501 HG3 -0.10 0.03 0.08 -0.04 1.67 1.63 3g4iA1 ARG 501 HD2 -0.08 -0.05 -0.03 -0.04 3.22 3.01 3g4iA1 ARG 501 HD3 0.12 0.14 0.14 -0.04 3.22 3.58 3g4iA1 ILE 502 H -0.03 0.70 0.02 -0.55 8.25 8.39 3g4iA1 ILE 502 HA -0.45 -0.07 0.44 -0.75 4.18 3.35 3g4iA1 ILE 502 HB -0.83 0.05 0.11 -0.04 1.89 1.18 3g4iA1 ILE 502 HG12 -1.07 0.04 0.00 -0.04 1.49 0.42 3g4iA1 ILE 502 HG13 -1.87 -0.02 -0.02 -0.04 1.21 -0.74 3g4iA1 ILE 502 HG23 -0.44 0.03 0.03 -0.04 0.93 0.51 3g4iA1 ILE 502 HD13 -1.02 -0.03 0.04 -0.04 0.88 -0.16 3g4iA1 MET 503 H -0.30 0.66 -0.11 -0.55 8.47 8.17 3g4iA1 MET 503 HA -0.58 0.02 0.55 -0.75 4.52 3.76 3g4iA1 MET 503 HB2 -0.28 0.11 0.13 -0.04 2.15 2.07 3g4iA1 MET 503 HB3 -0.79 -0.05 0.03 -0.04 2.03 1.17 3g4iA1 MET 503 HG2 -0.22 0.25 0.07 -0.04 2.63 2.68 3g4iA1 MET 503 HG3 -0.18 -0.08 -0.00 -0.04 2.56 2.25 3g4iA1 MET 503 HE3 -0.25 -0.01 0.03 -0.04 2.10 1.82 3g4iA1 GLU 504 H -0.18 0.58 -0.16 -0.55 8.60 8.30 3g4iA1 GLU 504 HA -0.01 0.01 0.53 -0.75 4.29 4.06 3g4iA1 GLU 504 HB2 -0.03 0.10 0.18 -0.04 2.09 2.30 3g4iA1 GLU 504 HB3 -0.04 0.10 0.23 -0.04 1.99 2.23 3g4iA1 GLU 504 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.15 3g4iA1 GLU 504 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 3g4iA1 GLU 505 H -0.12 0.55 -0.05 -0.55 8.60 8.43 3g4iA1 GLU 505 HA 0.03 0.04 0.54 -0.75 4.29 4.15 3g4iA1 GLU 505 HB2 -0.02 -0.14 0.20 -0.04 2.09 2.10 3g4iA1 GLU 505 HB3 -0.14 0.12 0.20 -0.04 1.99 2.13 3g4iA1 GLU 505 HG2 0.15 0.10 -0.08 -0.04 2.34 2.47 3g4iA1 GLU 505 HG3 0.08 0.04 0.18 -0.04 2.34 2.61 3g4iA1 PHE 506 H -0.10 0.66 -0.02 -0.55 8.34 8.32 3g4iA1 PHE 506 HA -0.05 -0.04 0.48 -0.75 4.62 4.26 3g4iA1 PHE 506 HB2 -0.30 0.10 0.22 -0.04 3.15 3.13 3g4iA1 PHE 506 HB3 -0.09 0.02 -0.12 -0.04 3.06 2.83 3g4iA1 PHE 506 HD2 -0.13 -0.00 -0.06 -0.04 7.28 7.05 3g4iA1 PHE 506 HE2 -0.13 -0.04 -0.04 -0.04 7.38 7.12 3g4iA1 PHE 506 HZ -0.16 -0.02 -0.02 -0.04 7.32 7.07 3g4iA1 PHE 507 H 0.01 0.69 -0.05 -0.55 8.34 8.43 3g4iA1 PHE 507 HA 0.01 0.15 0.46 -0.75 4.62 4.49 3g4iA1 PHE 507 HB2 0.00 0.14 0.18 -0.04 3.15 3.43 3g4iA1 PHE 507 HB3 -0.03 -0.09 0.05 -0.04 3.06 2.95 3g4iA1 PHE 507 HD2 0.01 -0.02 -0.20 -0.04 7.28 7.02 3g4iA1 PHE 507 HE2 0.01 0.00 -0.17 -0.04 7.38 7.18 3g4iA1 PHE 507 HZ 0.01 -0.08 -0.06 -0.04 7.32 7.15 3g4iA1 ARG 508 H 0.13 0.51 -0.17 -0.55 8.46 8.38 3g4iA1 ARG 508 HA 0.06 -0.00 0.58 -0.75 4.34 4.23 3g4iA1 ARG 508 HB2 0.06 0.11 0.21 -0.04 1.90 2.24 3g4iA1 ARG 508 HB3 0.04 0.15 0.23 -0.04 1.80 2.18 3g4iA1 ARG 508 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 3g4iA1 ARG 508 HG3 0.03 -0.05 0.11 -0.04 1.67 1.72 3g4iA1 ARG 508 HD2 0.03 0.01 0.04 -0.04 3.22 3.27 3g4iA1 ARG 508 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 3g4iA1 GLN 509 H 0.05 0.52 -0.03 -0.55 8.47 8.46 3g4iA1 GLN 509 HA -0.17 0.02 0.53 -0.75 4.36 3.99 3g4iA1 GLN 509 HB2 -0.09 0.12 0.26 -0.04 2.15 2.40 3g4iA1 GLN 509 HB3 -0.01 0.16 0.27 -0.04 2.02 2.41 3g4iA1 GLN 509 HG2 -0.04 -0.01 -0.17 -0.04 2.40 2.14 3g4iA1 GLN 509 HG3 -0.42 -0.02 0.12 -0.04 2.39 2.02 3g4iA1 GLN 509 HE21 0.03 -0.14 0.07 -0.04 6.97 6.88 3g4iA1 GLN 509 HE22 0.10 0.07 0.03 -0.04 7.69 7.84 3g4iA1 GLY 510 H 0.08 0.62 0.00 -0.55 8.43 8.58 3g4iA1 GLY 510 HA2 0.05 -0.14 0.46 -0.51 4.01 3.87 3g4iA1 GLY 510 HA3 0.06 0.41 0.43 -0.51 4.01 4.39 3g4iA1 ASP 511 H 0.04 0.61 -0.11 -0.55 8.40 8.40 3g4iA1 ASP 511 HA 0.02 -0.03 0.48 -0.75 4.63 4.34 3g4iA1 ASP 511 HB2 0.03 0.17 0.25 -0.04 2.71 3.12 3g4iA1 ASP 511 HB3 0.03 -0.05 0.07 -0.04 2.70 2.71 3g4iA1 ARG 512 H 0.03 0.47 -0.16 -0.55 8.46 8.25 3g4iA1 ARG 512 HA 0.08 0.04 0.50 -0.75 4.34 4.20 3g4iA1 ARG 512 HB2 -0.04 0.07 0.21 -0.04 1.90 2.11 3g4iA1 ARG 512 HB3 0.18 -0.05 0.03 -0.04 1.80 1.92 3g4iA1 ARG 512 HG2 0.05 -0.04 0.03 -0.04 1.67 1.67 3g4iA1 ARG 512 HG3 0.01 0.17 0.09 -0.04 1.67 1.90 3g4iA1 ARG 512 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 3g4iA1 ARG 512 HD3 -0.19 -0.03 -0.02 -0.04 3.22 2.93 3g4iA1 GLU 513 H 0.13 0.65 0.01 -0.55 8.60 8.84 3g4iA1 GLU 513 HA 0.19 -0.01 0.42 -0.75 4.29 4.14 3g4iA1 GLU 513 HB2 0.10 0.05 0.17 -0.04 2.09 2.36 3g4iA1 GLU 513 HB3 0.09 0.09 -0.26 -0.04 1.99 1.87 3g4iA1 GLU 513 HG2 0.26 -0.01 -0.00 -0.04 2.34 2.54 3g4iA1 GLU 513 HG3 0.37 0.04 0.05 -0.04 2.34 2.77 3g4iA1 ARG 514 H 0.06 0.71 -0.09 -0.55 8.46 8.59 3g4iA1 ARG 514 HA 0.04 0.06 0.34 -0.75 4.34 4.03 3g4iA1 ARG 514 HB2 0.04 0.08 0.16 -0.04 1.90 2.14 3g4iA1 ARG 514 HB3 0.05 0.05 0.15 -0.04 1.80 2.01 3g4iA1 ARG 514 HG2 0.04 0.01 -0.05 -0.04 1.67 1.62 3g4iA1 ARG 514 HG3 0.04 -0.01 0.05 -0.04 1.67 1.72 3g4iA1 ARG 514 HD2 0.08 -0.02 -0.00 -0.04 3.22 3.24 3g4iA1 ARG 514 HD3 0.07 -0.06 0.01 -0.04 3.22 3.20 3g4iA1 GLU 515 H 0.06 0.57 -0.07 -0.55 8.60 8.61 3g4iA1 GLU 515 HA 0.03 0.00 0.38 -0.75 4.29 3.95 3g4iA1 GLU 515 HB2 0.04 -0.07 0.13 -0.04 2.09 2.15 3g4iA1 GLU 515 HB3 0.04 0.02 0.17 -0.04 1.99 2.17 3g4iA1 GLU 515 HG2 0.07 0.19 0.21 -0.04 2.34 2.77 3g4iA1 GLU 515 HG3 0.06 -0.02 -0.17 -0.04 2.34 2.16 3g4iA1 ARG 516 H 0.06 0.35 -0.48 -0.55 8.46 7.84 3g4iA1 ARG 516 HA 0.03 0.08 0.70 -0.75 4.34 4.39 3g4iA1 ARG 516 HB2 0.06 0.07 0.15 -0.04 1.90 2.14 3g4iA1 ARG 516 HB3 0.00 -0.08 0.10 -0.04 1.80 1.79 3g4iA1 ARG 516 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 3g4iA1 ARG 516 HG3 0.08 0.00 -0.03 -0.04 1.67 1.68 3g4iA1 ARG 516 HD2 0.23 0.05 -0.18 -0.04 3.22 3.29 3g4iA1 ARG 516 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.07 3g4iA1 GLY 517 H 0.03 0.50 -0.23 -0.55 8.43 8.19 3g4iA1 GLY 517 HA2 0.02 0.01 0.32 -0.51 4.01 3.84 3g4iA1 GLY 517 HA3 0.01 0.02 0.57 -0.51 4.01 4.09 3g4iA1 MET 518 H 0.03 0.43 -0.12 -0.55 8.47 8.26 3g4iA1 MET 518 HA -0.00 0.09 0.63 -0.75 4.52 4.49 3g4iA1 MET 518 HB2 0.05 -0.08 -0.03 -0.04 2.15 2.05 3g4iA1 MET 518 HB3 0.00 -0.05 0.04 -0.04 2.03 1.98 3g4iA1 MET 518 HG2 -0.06 0.01 -0.06 -0.04 2.63 2.49 3g4iA1 MET 518 HG3 -0.02 0.08 -0.18 -0.04 2.56 2.41 3g4iA1 MET 518 HE3 -0.29 -0.01 -0.03 -0.04 2.10 1.73 3g4iA1 GLU 519 H 0.01 0.09 0.10 -0.55 8.60 8.25 3g4iA1 GLU 519 HA 0.02 0.07 0.47 -0.75 4.29 4.09 3g4iA1 GLU 519 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 3g4iA1 GLU 519 HB3 0.01 0.03 -0.00 -0.04 1.99 1.99 3g4iA1 GLU 519 HG2 0.00 0.00 0.07 -0.04 2.34 2.37 3g4iA1 GLU 519 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 3g4iA1 ILE 520 H 0.02 0.12 0.11 -0.55 8.25 7.95 3g4iA1 ILE 520 HA 0.04 0.05 0.49 -0.75 4.18 4.01 3g4iA1 ILE 520 HB 0.02 -0.03 0.08 -0.04 1.89 1.92 3g4iA1 ILE 520 HG12 0.04 0.09 0.02 -0.04 1.49 1.59 3g4iA1 ILE 520 HG13 0.03 0.08 0.01 -0.04 1.21 1.29 3g4iA1 ILE 520 HG23 0.03 0.01 -0.19 -0.04 0.93 0.73 3g4iA1 ILE 520 HD13 0.03 -0.02 -0.00 -0.04 0.88 0.85 3g4iA1 SER 521 H 0.02 0.08 0.11 -0.55 8.46 8.13 3g4iA1 SER 521 HA -0.02 0.11 0.30 -0.75 4.49 4.13 3g4iA1 SER 521 HB2 -0.07 -0.04 0.04 -0.04 3.95 3.83 3g4iA1 SER 521 HB3 -0.10 0.07 0.05 -0.04 3.93 3.91 3g4iA1 PRO 522 HA -0.03 0.04 0.45 -0.51 4.44 4.39 3g4iA1 PRO 522 HB2 -0.09 0.01 0.06 -0.04 2.28 2.22 3g4iA1 PRO 522 HB3 -0.04 0.06 0.10 -0.04 2.02 2.09 3g4iA1 PRO 522 HG2 -0.04 0.03 0.09 -0.04 2.03 2.07 3g4iA1 PRO 522 HG3 -0.03 0.09 0.10 -0.04 2.03 2.15 3g4iA1 PRO 522 HD2 -0.07 0.03 0.19 -0.04 3.68 3.79 3g4iA1 PRO 522 HD3 -0.03 0.16 0.19 -0.04 3.65 3.93 3g4iA1 MET 523 H -0.00 0.16 0.19 -0.55 8.47 8.27 3g4iA1 MET 523 HA 0.07 0.00 0.33 -0.75 4.52 4.17 3g4iA1 MET 523 HB2 -0.21 0.21 0.13 -0.04 2.15 2.24 3g4iA1 MET 523 HB3 0.12 -0.04 0.11 -0.04 2.03 2.18 3g4iA1 MET 523 HG2 0.01 -0.01 -0.06 -0.04 2.63 2.53 3g4iA1 MET 523 HG3 -0.06 -0.11 -0.51 -0.04 2.56 1.84 3g4iA1 MET 523 HE3 -0.17 0.01 -0.06 -0.04 2.10 1.84 3g4iA1 CYS 524 H -0.01 0.48 -0.40 -0.55 8.50 8.02 3g4iA1 CYS 524 HA 0.25 0.13 0.41 -0.75 4.58 4.62 3g4iA1 CYS 524 HB2 -0.00 0.08 -0.02 -0.04 2.97 2.99 3g4iA1 CYS 524 HB3 0.06 -0.06 0.19 -0.04 2.97 3.12 3g4iA1 ASP 525 H 0.11 0.11 -0.28 -0.55 8.40 7.79 3g4iA1 ASP 525 HA -0.05 0.17 0.74 -0.75 4.63 4.74 3g4iA1 ASP 525 HB2 0.02 0.06 -0.01 -0.04 2.71 2.74 3g4iA1 ASP 525 HB3 0.01 0.07 0.06 -0.04 2.70 2.80 3g4iA1 LYS 526 H -0.42 0.29 0.16 -0.55 8.42 7.90 3g4iA1 LYS 526 HA -1.51 0.08 0.28 -0.75 4.32 2.42 3g4iA1 LYS 526 HB2 -0.85 0.03 0.10 -0.04 1.87 1.10 3g4iA1 LYS 526 HB3 -1.06 0.04 0.11 -0.04 1.79 0.84 3g4iA1 LYS 526 HG2 -0.69 -0.06 0.08 -0.04 1.46 0.74 3g4iA1 LYS 526 HG3 -0.95 0.03 -0.16 -0.04 1.46 0.34 3g4iA1 LYS 526 HD2 -0.27 -0.00 0.00 -0.04 1.69 1.38 3g4iA1 LYS 526 HD3 -0.24 0.05 0.03 -0.04 1.68 1.49 3g4iA1 LYS 526 HE2 -0.27 -0.01 0.01 -0.04 2.99 2.68 3g4iA1 LYS 526 HE3 -0.19 -0.00 -0.02 -0.04 2.99 2.74 3g4iA1 HIS 527 H -0.30 0.03 -0.33 -0.55 8.41 7.26 3g4iA1 HIS 527 HA -0.10 0.18 0.67 -0.75 4.63 4.63 3g4iA1 HIS 527 HB2 -0.06 -0.01 -0.03 -0.04 3.26 3.13 3g4iA1 HIS 527 HB3 -0.05 0.04 0.10 -0.04 3.20 3.25 3g4iA1 HIS 527 HD2 -0.04 0.02 -0.01 -0.04 6.97 6.89 3g4iA1 HIS 527 HE1 -0.05 0.02 -0.03 -0.04 7.75 7.64 3g4iA1 ASN 528 H -0.06 0.34 -0.46 -0.55 8.53 7.81 3g4iA1 ASN 528 HA 0.02 0.18 0.67 -0.75 4.76 4.88 3g4iA1 ASN 528 HB2 0.02 -0.08 0.03 -0.04 2.88 2.81 3g4iA1 ASN 528 HB3 0.02 -0.01 0.15 -0.04 2.79 2.91 3g4iA1 ASN 528 HD21 0.03 0.04 -0.13 -0.04 7.03 6.93 3g4iA1 ASN 528 HD22 0.05 -0.13 -0.24 -0.04 7.74 7.38 3g4iA1 ALA 529 H 0.01 0.21 -0.06 -0.55 8.40 8.01 3g4iA1 ALA 529 HA 0.09 0.12 0.88 -0.75 4.34 4.69 3g4iA1 ALA 529 HB3 0.18 0.04 -0.01 -0.04 1.41 1.58 3g4iA1 SER 530 H 0.08 0.18 0.02 -0.55 8.46 8.19 3g4iA1 SER 530 HA 0.05 0.21 0.69 -0.75 4.49 4.69 3g4iA1 SER 530 HB2 0.04 -0.00 0.15 -0.04 3.95 4.10 3g4iA1 SER 530 HB3 0.04 -0.08 0.15 -0.04 3.93 3.99 3g4iA1 VAL 531 H 0.08 0.27 -0.05 -0.55 8.24 7.99 3g4iA1 VAL 531 HA 0.03 0.06 0.21 -0.75 4.13 3.68 3g4iA1 VAL 531 HB 0.09 0.02 0.12 -0.04 2.12 2.31 3g4iA1 VAL 531 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 3g4iA1 VAL 531 HG23 0.11 0.02 0.01 -0.04 0.95 1.05 3g4iA1 GLU 532 H 0.07 0.13 -0.07 -0.55 8.60 8.18 3g4iA1 GLU 532 HA 0.12 0.07 0.40 -0.75 4.29 4.12 3g4iA1 GLU 532 HB2 0.05 -0.05 0.05 -0.04 2.09 2.10 3g4iA1 GLU 532 HB3 0.10 0.24 -0.06 -0.04 1.99 2.23 3g4iA1 GLU 532 HG2 -0.03 0.17 -0.15 -0.04 2.34 2.28 3g4iA1 GLU 532 HG3 0.21 -0.07 -0.01 -0.04 2.34 2.43 3g4iA1 LYS 533 H 0.04 0.08 -0.14 -0.55 8.42 7.84 3g4iA1 LYS 533 HA 0.05 0.08 0.43 -0.75 4.32 4.13 3g4iA1 LYS 533 HB2 0.04 0.02 0.12 -0.04 1.87 2.01 3g4iA1 LYS 533 HB3 0.04 0.01 -0.05 -0.04 1.79 1.74 3g4iA1 LYS 533 HG2 0.03 0.03 0.05 -0.04 1.46 1.54 3g4iA1 LYS 533 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 3g4iA1 LYS 533 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 3g4iA1 LYS 533 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 3g4iA1 LYS 533 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 3g4iA1 LYS 533 HE3 0.02 0.06 0.01 -0.04 2.99 3.04 3g4iA1 SER 534 H 0.03 0.64 -0.18 -0.55 8.46 8.41 3g4iA1 SER 534 HA 0.05 0.02 0.45 -0.75 4.49 4.25 3g4iA1 SER 534 HB2 0.01 0.10 0.09 -0.04 3.95 4.11 3g4iA1 SER 534 HB3 0.01 -0.04 -0.00 -0.04 3.93 3.86 3g4iA1 GLN 535 H -0.07 0.55 -0.05 -0.55 8.47 8.35 3g4iA1 GLN 535 HA 0.11 -0.00 0.53 -0.75 4.36 4.24 3g4iA1 GLN 535 HB2 -0.63 0.12 0.18 -0.04 2.15 1.79 3g4iA1 GLN 535 HB3 -0.39 -0.03 0.02 -0.04 2.02 1.58 3g4iA1 GLN 535 HG2 -0.31 0.19 0.08 -0.04 2.40 2.31 3g4iA1 GLN 535 HG3 -0.97 -0.03 -0.00 -0.04 2.39 1.34 3g4iA1 GLN 535 HE21 -0.13 -0.01 -0.04 -0.04 6.97 6.74 3g4iA1 GLN 535 HE22 -0.11 0.02 -0.04 -0.04 7.69 7.52 3g4iA1 VAL 536 H 0.04 0.52 -0.10 -0.55 8.24 8.15 3g4iA1 VAL 536 HA 0.13 0.03 0.47 -0.75 4.13 4.00 3g4iA1 VAL 536 HB 0.09 0.10 0.15 -0.04 2.12 2.42 3g4iA1 VAL 536 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.93 3g4iA1 VAL 536 HG23 0.13 0.05 -0.01 -0.04 0.95 1.07 3g4iA1 GLY 537 H 0.13 0.51 -0.16 -0.55 8.43 8.36 3g4iA1 GLY 537 HA2 0.32 0.02 0.44 -0.51 4.01 4.28 3g4iA1 GLY 537 HA3 0.18 0.07 0.30 -0.51 4.01 4.05 3g4iA1 PHE 538 H 0.28 0.68 -0.03 -0.55 8.34 8.71 3g4iA1 PHE 538 HA 0.09 -0.01 0.48 -0.75 4.62 4.43 3g4iA1 PHE 538 HB2 0.05 0.07 0.16 -0.04 3.15 3.38 3g4iA1 PHE 538 HB3 0.06 0.13 0.23 -0.04 3.06 3.43 3g4iA1 PHE 538 HD2 0.06 0.00 0.05 -0.04 7.28 7.35 3g4iA1 PHE 538 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.33 3g4iA1 PHE 538 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 3g4iA1 ILE 539 H 0.15 0.64 -0.16 -0.55 8.25 8.33 3g4iA1 ILE 539 HA -0.17 -0.09 0.51 -0.75 4.18 3.68 3g4iA1 ILE 539 HB 0.09 0.15 0.22 -0.04 1.89 2.31 3g4iA1 ILE 539 HG12 -0.02 -0.06 0.03 -0.04 1.49 1.39 3g4iA1 ILE 539 HG13 0.12 0.07 0.09 -0.04 1.21 1.44 3g4iA1 ILE 539 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 3g4iA1 ILE 539 HD13 0.24 0.00 -0.04 -0.04 0.88 1.05 3g4iA1 ASP 540 H 0.09 0.66 0.02 -0.55 8.40 8.62 3g4iA1 ASP 540 HA -0.05 0.00 0.35 -0.75 4.63 4.18 3g4iA1 ASP 540 HB2 0.03 0.04 0.15 -0.04 2.71 2.88 3g4iA1 ASP 540 HB3 -0.29 -0.04 0.02 -0.04 2.70 2.35 3g4iA1 TYR 541 H 0.23 0.52 -0.17 -0.55 8.29 8.31 3g4iA1 TYR 541 HA 0.08 0.17 0.78 -0.75 4.56 4.83 3g4iA1 TYR 541 HB2 0.09 0.14 0.10 -0.04 3.06 3.35 3g4iA1 TYR 541 HB3 0.08 -0.06 0.04 -0.04 2.98 3.00 3g4iA1 TYR 541 HD2 0.07 0.08 0.07 -0.04 7.15 7.33 3g4iA1 TYR 541 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.82 3g4iA1 ILE 542 H 0.06 0.29 -0.06 -0.55 8.25 8.00 3g4iA1 ILE 542 HA 0.12 0.18 1.00 -0.75 4.18 4.73 3g4iA1 ILE 542 HB -0.06 0.13 0.21 -0.04 1.89 2.13 3g4iA1 ILE 542 HG12 -0.04 -0.02 -0.04 -0.04 1.49 1.35 3g4iA1 ILE 542 HG13 0.16 -0.03 -0.46 -0.04 1.21 0.83 3g4iA1 ILE 542 HG23 -0.28 -0.02 -0.10 -0.04 0.93 0.49 3g4iA1 ILE 542 HD13 0.25 -0.02 -0.01 -0.04 0.88 1.06 3g4iA1 VAL 543 H -0.24 0.41 0.33 -0.55 8.24 8.19 3g4iA1 VAL 543 HA -0.03 0.09 0.30 -0.75 4.13 3.73 3g4iA1 VAL 543 HB -0.22 -0.04 0.15 -0.04 2.12 1.96 3g4iA1 VAL 543 HG13 0.09 0.02 -0.03 -0.04 0.97 1.01 3g4iA1 VAL 543 HG23 -1.01 0.02 -0.02 -0.04 0.95 -0.10 3g4iA1 HIS 544 H 0.10 0.82 0.22 -0.55 8.41 9.01 3g4iA1 HIS 544 HA 0.11 -0.01 0.46 -0.75 4.63 4.43 3g4iA1 HIS 544 HB2 0.02 -0.06 0.01 -0.04 3.26 3.19 3g4iA1 HIS 544 HB3 0.01 0.15 0.06 -0.04 3.20 3.38 3g4iA1 HIS 544 HD2 0.03 -0.00 -0.05 -0.04 6.97 6.90 3g4iA1 HIS 544 HE1 0.03 0.00 -0.06 -0.04 7.75 7.68 3g4iA1 PRO 545 HA 0.10 0.02 0.42 -0.51 4.44 4.47 3g4iA1 PRO 545 HB2 0.14 0.08 -0.11 -0.04 2.28 2.35 3g4iA1 PRO 545 HB3 0.09 -0.01 -0.01 -0.04 2.02 2.05 3g4iA1 PRO 545 HG2 0.11 0.17 -0.37 -0.04 2.03 1.90 3g4iA1 PRO 545 HG3 0.08 0.06 -0.03 -0.04 2.03 2.10 3g4iA1 PRO 545 HD2 0.10 -0.07 -0.74 -0.04 3.68 2.94 3g4iA1 PRO 545 HD3 0.15 0.20 -0.07 -0.04 3.65 3.89 3g4iA1 LEU 546 H 0.11 0.44 -0.30 -0.55 8.37 8.08 3g4iA1 LEU 546 HA 0.03 0.01 0.47 -0.75 4.35 4.11 3g4iA1 LEU 546 HB2 0.19 0.05 0.12 -0.04 1.64 1.96 3g4iA1 LEU 546 HB3 -0.01 0.11 0.19 -0.04 1.64 1.89 3g4iA1 LEU 546 HG -0.48 -0.03 -0.24 -0.04 1.64 0.84 3g4iA1 LEU 546 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3g4iA1 LEU 546 HD23 -0.33 -0.00 -0.13 -0.04 0.89 0.39 3g4iA1 TRP 547 H 0.19 0.63 -0.01 -0.55 7.97 8.24 3g4iA1 TRP 547 HA 0.06 -0.00 0.33 -0.75 4.62 4.25 3g4iA1 TRP 547 HB2 -0.11 0.16 0.16 -0.04 3.23 3.40 3g4iA1 TRP 547 HB3 -0.07 -0.07 -0.03 -0.04 3.23 3.02 3g4iA1 TRP 547 HD1 -0.10 0.11 0.08 -0.04 7.22 7.27 3g4iA1 TRP 547 HE1 -0.08 0.29 -0.09 -0.04 10.20 10.28 3g4iA1 TRP 547 HE3 0.02 -0.08 -0.01 -0.04 7.59 7.48 3g4iA1 TRP 547 HZ2 0.09 0.16 -0.22 -0.04 7.44 7.43 3g4iA1 TRP 547 HZ3 -0.27 -0.03 -0.06 -0.04 7.13 6.72 3g4iA1 TRP 547 HH2 -0.21 0.00 -0.12 -0.04 7.19 6.83 3g4iA1 GLU 548 H -0.05 0.76 -0.06 -0.55 8.60 8.71 3g4iA1 GLU 548 HA -0.00 -0.03 0.47 -0.75 4.29 3.97 3g4iA1 GLU 548 HB2 -0.44 0.06 0.09 -0.04 2.09 1.77 3g4iA1 GLU 548 HB3 -0.03 0.09 0.07 -0.04 1.99 2.08 3g4iA1 GLU 548 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.21 3g4iA1 GLU 548 HG3 0.02 -0.05 0.02 -0.04 2.34 2.28 3g4iA1 THR 549 H 0.04 0.47 -0.30 -0.55 8.28 7.94 3g4iA1 THR 549 HA 0.02 0.02 0.44 -0.75 4.39 4.11 3g4iA1 THR 549 HB 0.04 0.15 0.14 -0.04 4.32 4.61 3g4iA1 THR 549 HG23 0.01 -0.03 -0.14 -0.04 1.22 1.02 3g4iA1 TRP 550 H 0.18 0.53 -0.04 -0.55 7.97 8.09 3g4iA1 TRP 550 HA -0.09 0.03 0.48 -0.75 4.62 4.29 3g4iA1 TRP 550 HB2 -0.34 0.04 0.04 -0.04 3.23 2.94 3g4iA1 TRP 550 HB3 -0.18 0.05 0.13 -0.04 3.23 3.18 3g4iA1 TRP 550 HD1 0.12 -0.02 -0.21 -0.04 7.22 7.06 3g4iA1 TRP 550 HE1 -0.00 -0.01 -0.08 -0.04 10.20 10.06 3g4iA1 TRP 550 HE3 -0.16 0.00 -0.08 -0.04 7.59 7.31 3g4iA1 TRP 550 HZ2 -0.01 0.07 -0.06 -0.04 7.44 7.40 3g4iA1 TRP 550 HZ3 -0.06 0.04 -0.03 -0.04 7.13 7.04 3g4iA1 TRP 550 HH2 -0.00 0.02 -0.07 -0.04 7.19 7.10 3g4iA1 ALA 551 H 0.24 0.82 -0.08 -0.55 8.40 8.84 3g4iA1 ALA 551 HA 0.05 -0.11 0.31 -0.75 4.34 3.84 3g4iA1 ALA 551 HB3 0.12 0.02 0.01 -0.04 1.41 1.52 3g4iA1 ASP 552 H 0.01 0.48 -0.31 -0.55 8.40 8.03 3g4iA1 ASP 552 HA 0.01 -0.02 0.57 -0.75 4.63 4.44 3g4iA1 ASP 552 HB2 -0.03 0.19 0.18 -0.04 2.71 3.00 3g4iA1 ASP 552 HB3 -0.05 -0.01 -0.02 -0.04 2.70 2.58 3g4iA1 LEU 553 H -0.18 0.44 -0.10 -0.55 8.37 7.98 3g4iA1 LEU 553 HA -0.18 0.03 0.47 -0.75 4.35 3.93 3g4iA1 LEU 553 HB2 -0.27 0.01 0.15 -0.04 1.64 1.50 3g4iA1 LEU 553 HB3 -0.70 0.13 0.18 -0.04 1.64 1.21 3g4iA1 LEU 553 HG -0.40 0.01 -0.15 -0.04 1.64 1.06 3g4iA1 LEU 553 HD13 -0.16 -0.01 0.00 -0.04 0.93 0.73 3g4iA1 LEU 553 HD23 -0.65 -0.03 -0.03 -0.04 0.89 0.14 3g4iA1 VAL 554 H -0.37 0.38 -0.25 -0.55 8.24 7.46 3g4iA1 VAL 554 HA -0.21 0.24 0.81 -0.75 4.13 4.21 3g4iA1 VAL 554 HB -0.17 -0.16 0.14 -0.04 2.12 1.89 3g4iA1 VAL 554 HG13 -0.65 0.02 -0.13 -0.04 0.97 0.17 3g4iA1 VAL 554 HG23 -0.26 0.03 -0.09 -0.04 0.95 0.58 3g4iA1 HIS 555 H -0.01 0.35 -0.44 -0.55 8.41 7.76 3g4iA1 HIS 555 HA -0.06 -0.14 0.36 -0.75 4.63 4.04 3g4iA1 HIS 555 HB2 -0.07 0.11 0.25 -0.04 3.26 3.51 3g4iA1 HIS 555 HB3 -0.06 0.04 0.11 -0.04 3.20 3.25 3g4iA1 HIS 555 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.86 3g4iA1 HIS 555 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 3g4iA1 PRO 556 HA -0.66 0.05 0.34 -0.51 4.44 3.66 3g4iA1 PRO 556 HB2 -0.28 -0.05 0.17 -0.04 2.28 2.07 3g4iA1 PRO 556 HB3 -0.72 0.04 0.11 -0.04 2.02 1.41 3g4iA1 PRO 556 HG2 -0.15 0.00 -0.01 -0.04 2.03 1.84 3g4iA1 PRO 556 HG3 -0.15 0.02 0.07 -0.04 2.03 1.93 3g4iA1 PRO 556 HD2 -0.11 0.09 0.31 -0.04 3.68 3.92 3g4iA1 PRO 556 HD3 -0.10 0.15 0.26 -0.04 3.65 3.92 3g4iA1 ASP 557 H -0.12 0.79 0.14 -0.55 8.40 8.65 3g4iA1 ASP 557 HA -0.08 0.02 0.29 -0.75 4.63 4.11 3g4iA1 ASP 557 HB2 -0.05 0.05 0.11 -0.04 2.71 2.78 3g4iA1 ASP 557 HB3 -0.02 -0.04 0.07 -0.04 2.70 2.67 3g4iA1 ALA 558 H -0.04 0.18 -0.34 -0.55 8.40 7.64 3g4iA1 ALA 558 HA -0.07 0.14 0.62 -0.75 4.34 4.27 3g4iA1 ALA 558 HB3 0.20 0.02 0.03 -0.04 1.41 1.62 3g4iA1 GLN 559 H -0.08 0.53 -0.28 -0.55 8.47 8.09 3g4iA1 GLN 559 HA -0.03 0.06 0.25 -0.75 4.36 3.89 3g4iA1 GLN 559 HB2 -0.09 0.11 0.13 -0.04 2.15 2.26 3g4iA1 GLN 559 HB3 -0.07 0.00 0.11 -0.04 2.02 2.03 3g4iA1 GLN 559 HG2 -0.03 0.03 0.00 -0.04 2.40 2.36 3g4iA1 GLN 559 HG3 -0.02 -0.04 -0.14 -0.04 2.39 2.14 3g4iA1 GLN 559 HE21 0.04 0.03 -0.02 -0.04 6.97 6.98 3g4iA1 GLN 559 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.61 3g4iA1 ASP 560 H -0.08 0.21 -0.05 -0.55 8.40 7.93 3g4iA1 ASP 560 HA -0.05 0.06 0.45 -0.75 4.63 4.34 3g4iA1 ASP 560 HB2 -0.10 0.04 0.09 -0.04 2.71 2.70 3g4iA1 ASP 560 HB3 -0.05 0.03 0.02 -0.04 2.70 2.66 3g4iA1 ILE 561 H -0.23 0.12 -0.22 -0.55 8.25 7.37 3g4iA1 ILE 561 HA -0.30 0.13 0.47 -0.75 4.18 3.72 3g4iA1 ILE 561 HB -0.42 0.08 0.12 -0.04 1.89 1.63 3g4iA1 ILE 561 HG12 -1.75 0.04 0.03 -0.04 1.49 -0.23 3g4iA1 ILE 561 HG13 -0.67 -0.08 0.05 -0.04 1.21 0.47 3g4iA1 ILE 561 HG23 -1.07 0.02 -0.10 -0.04 0.93 -0.26 3g4iA1 ILE 561 HD13 -1.17 0.01 -0.01 -0.04 0.88 -0.33 3g4iA1 LEU 562 H -0.13 0.56 -0.13 -0.55 8.37 8.12 3g4iA1 LEU 562 HA -0.12 0.01 0.39 -0.75 4.35 3.88 3g4iA1 LEU 562 HB2 0.00 0.08 0.07 -0.04 1.64 1.75 3g4iA1 LEU 562 HB3 -0.00 0.09 0.09 -0.04 1.64 1.78 3g4iA1 LEU 562 HG 0.05 -0.05 -0.05 -0.04 1.64 1.55 3g4iA1 LEU 562 HD13 -0.11 0.00 -0.13 -0.04 0.93 0.65 3g4iA1 LEU 562 HD23 0.04 0.00 -0.05 -0.04 0.89 0.85 3g4iA1 ASP 563 H -0.04 0.54 -0.11 -0.55 8.40 8.23 3g4iA1 ASP 563 HA 0.02 -0.00 0.46 -0.75 4.63 4.35 3g4iA1 ASP 563 HB2 -0.02 0.10 0.19 -0.04 2.71 2.94 3g4iA1 ASP 563 HB3 0.01 -0.07 0.00 -0.04 2.70 2.60 3g4iA1 THR 564 H -0.05 0.66 -0.09 -0.55 8.28 8.25 3g4iA1 THR 564 HA 0.02 -0.06 0.49 -0.75 4.39 4.07 3g4iA1 THR 564 HB -0.04 0.24 0.18 -0.04 4.32 4.66 3g4iA1 THR 564 HG23 0.04 -0.04 -0.31 -0.04 1.22 0.88 3g4iA1 LEU 565 H -0.09 0.55 -0.07 -0.55 8.37 8.22 3g4iA1 LEU 565 HA -0.05 0.27 0.47 -0.75 4.35 4.29 3g4iA1 LEU 565 HB2 -0.23 0.02 0.06 -0.04 1.64 1.45 3g4iA1 LEU 565 HB3 -0.05 0.15 0.15 -0.04 1.64 1.86 3g4iA1 LEU 565 HG 0.09 -0.04 -0.28 -0.04 1.64 1.37 3g4iA1 LEU 565 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.64 3g4iA1 LEU 565 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 3g4iA1 GLU 566 H 0.05 0.50 -0.21 -0.55 8.60 8.39 3g4iA1 GLU 566 HA 0.08 -0.02 0.44 -0.75 4.29 4.05 3g4iA1 GLU 566 HB2 0.06 0.12 0.18 -0.04 2.09 2.41 3g4iA1 GLU 566 HB3 0.05 -0.06 0.05 -0.04 1.99 1.99 3g4iA1 GLU 566 HG2 0.09 -0.06 0.02 -0.04 2.34 2.34 3g4iA1 GLU 566 HG3 0.17 0.14 0.07 -0.04 2.34 2.69 3g4iA1 ASP 567 H 0.06 0.61 -0.04 -0.55 8.40 8.48 3g4iA1 ASP 567 HA 0.09 -0.00 0.53 -0.75 4.63 4.50 3g4iA1 ASP 567 HB2 0.06 0.16 0.21 -0.04 2.71 3.10 3g4iA1 ASP 567 HB3 0.07 -0.09 0.01 -0.04 2.70 2.65 3g4iA1 ASN 568 H 0.12 0.72 -0.08 -0.55 8.53 8.75 3g4iA1 ASN 568 HA 0.25 -0.06 0.52 -0.75 4.76 4.71 3g4iA1 ASN 568 HB2 0.20 0.26 0.22 -0.04 2.88 3.52 3g4iA1 ASN 568 HB3 0.60 -0.14 0.06 -0.04 2.79 3.27 3g4iA1 ASN 568 HD21 0.10 0.26 -0.06 -0.04 7.03 7.28 3g4iA1 ASN 568 HD22 0.01 0.48 0.02 -0.04 7.74 8.21 3g4iA1 ARG 569 H 0.19 0.65 -0.09 -0.55 8.46 8.66 3g4iA1 ARG 569 HA 0.30 -0.04 0.47 -0.75 4.34 4.32 3g4iA1 ARG 569 HB2 0.13 0.13 0.15 -0.04 1.90 2.26 3g4iA1 ARG 569 HB3 0.10 0.13 0.16 -0.04 1.80 2.16 3g4iA1 ARG 569 HG2 0.13 -0.07 0.10 -0.04 1.67 1.78 3g4iA1 ARG 569 HG3 0.06 -0.02 0.01 -0.04 1.67 1.68 3g4iA1 ARG 569 HD2 0.04 0.04 -0.08 -0.04 3.22 3.18 3g4iA1 ARG 569 HD3 0.09 -0.04 -0.36 -0.04 3.22 2.86 3g4iA1 GLU 570 H 0.15 0.54 -0.15 -0.55 8.60 8.60 3g4iA1 GLU 570 HA 0.09 -0.00 0.46 -0.75 4.29 4.09 3g4iA1 GLU 570 HB2 0.12 0.12 0.19 -0.04 2.09 2.48 3g4iA1 GLU 570 HB3 0.08 -0.05 0.05 -0.04 1.99 2.03 3g4iA1 GLU 570 HG2 0.07 0.25 0.11 -0.04 2.34 2.73 3g4iA1 GLU 570 HG3 0.06 -0.04 0.02 -0.04 2.34 2.33 3g4iA1 TRP 571 H 0.32 0.54 -0.12 -0.55 7.97 8.16 3g4iA1 TRP 571 HA -0.01 0.02 0.44 -0.75 4.62 4.32 3g4iA1 TRP 571 HB2 -0.01 0.03 0.14 -0.04 3.23 3.35 3g4iA1 TRP 571 HB3 -0.04 0.10 0.19 -0.04 3.23 3.44 3g4iA1 TRP 571 HD1 -0.04 0.00 0.01 -0.04 7.22 7.15 3g4iA1 TRP 571 HE1 -0.08 -0.01 -0.03 -0.04 10.20 10.05 3g4iA1 TRP 571 HE3 -0.94 0.07 -0.11 -0.04 7.59 6.57 3g4iA1 TRP 571 HZ2 -0.13 -0.00 -0.04 -0.04 7.44 7.23 3g4iA1 TRP 571 HZ3 -1.47 -0.03 -0.05 -0.04 7.13 5.53 3g4iA1 TRP 571 HH2 -0.24 -0.02 -0.04 -0.04 7.19 6.85 3g4iA1 TYR 572 H 0.45 0.59 -0.07 -0.55 8.29 8.71 3g4iA1 TYR 572 HA -0.29 -0.00 0.43 -0.75 4.56 3.95 3g4iA1 TYR 572 HB2 0.22 0.16 0.15 -0.04 3.06 3.54 3g4iA1 TYR 572 HB3 0.09 -0.00 -0.02 -0.04 2.98 3.01 3g4iA1 TYR 572 HD2 0.21 0.05 0.01 -0.04 7.15 7.37 3g4iA1 TYR 572 HE2 -0.34 -0.03 -0.07 -0.04 6.85 6.37 3g4iA1 GLN 573 H 0.15 0.62 -0.13 -0.55 8.47 8.56 3g4iA1 GLN 573 HA 0.05 -0.04 0.47 -0.75 4.36 4.08 3g4iA1 GLN 573 HB2 0.08 0.01 0.13 -0.04 2.15 2.32 3g4iA1 GLN 573 HB3 0.05 0.11 0.20 -0.04 2.02 2.35 3g4iA1 GLN 573 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.34 3g4iA1 GLN 573 HG3 0.01 0.02 -0.21 -0.04 2.39 2.17 3g4iA1 GLN 573 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.93 3g4iA1 GLN 573 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 3g4iA1 SER 574 H -0.07 0.61 -0.15 -0.55 8.46 8.30 3g4iA1 SER 574 HA -0.07 0.03 0.46 -0.75 4.49 4.16 3g4iA1 SER 574 HB2 -0.10 -0.09 0.13 -0.04 3.95 3.86 3g4iA1 SER 574 HB3 -0.05 -0.00 0.12 -0.04 3.93 3.96 3g4iA1 THR 575 H -0.25 0.28 -0.72 -0.55 8.28 7.04 3g4iA1 THR 575 HA -0.28 0.10 0.64 -0.75 4.39 4.10 3g4iA1 THR 575 HB -0.57 0.08 0.13 -0.04 4.32 3.91 3g4iA1 THR 575 HG23 -0.35 -0.05 0.04 -0.04 1.22 0.82 3g4iA1 ILE 576 H -0.08 0.33 -0.19 -0.55 8.25 7.76 3g4iA1 ILE 576 HA -0.02 -0.07 0.50 -0.75 4.18 3.83 3g4iA1 ILE 576 HB -0.01 0.12 0.10 -0.04 1.89 2.06 3g4iA1 ILE 576 HG12 0.03 -0.25 -0.12 -0.04 1.49 1.10 3g4iA1 ILE 576 HG13 0.01 0.24 0.06 -0.04 1.21 1.48 3g4iA1 ILE 576 HG23 0.01 -0.03 -0.20 -0.04 0.93 0.67 3g4iA1 ILE 576 HD13 0.03 0.00 -0.00 -0.04 0.88 0.87 3g4iA1 PRO 577 HA -0.03 0.08 0.61 -0.51 4.44 4.60 3g4iA1 PRO 577 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.24 3g4iA1 PRO 577 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 3g4iA1 PRO 577 HG2 0.00 -0.02 0.16 -0.04 2.03 2.13 3g4iA1 PRO 577 HG3 -0.00 0.02 0.13 -0.04 2.03 2.14 3g4iA1 PRO 577 HD2 -0.00 -0.08 0.28 -0.04 3.68 3.84 3g4iA1 PRO 577 HD3 -0.02 0.30 0.32 -0.04 3.65 4.20 3g4iA1 GLN 578 H -0.01 0.18 0.07 -0.55 8.47 8.16 3g4iA1 GLN 578 HA -0.00 0.15 0.32 -0.75 4.36 4.08 3g4iA1 GLN 578 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.18 3g4iA1 GLN 578 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 3g4iA1 GLN 578 HG2 -0.01 0.03 -0.06 -0.04 2.40 2.33 3g4iA1 GLN 578 HG3 -0.01 0.08 0.04 -0.04 2.39 2.45 3g4iA1 GLN 578 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 3g4iA1 GLN 578 HE22 -0.01 0.07 0.01 -0.04 7.69 7.72