============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 3 0.900 68.433 72.499 4.390 -99.200 -91.000 TYR 9 0.840 66.064 73.661 17.020 -99.200 -91.000 HIS 11 0.900 66.255 71.708 8.597 -99.200 -91.000 TYR 20 0.840 59.367 66.134 2.533 -99.200 -91.000 TRP 26 1.040 58.649 62.097 2.009 -99.200 -91.000 TRP6 26 1.020 59.975 62.442 3.939 -99.200 -91.000 TYR 55 0.840 35.541 48.829 13.261 -99.200 -91.000 PHE 68 1.000 43.242 46.024 0.579 -99.200 -91.000 TYR 70 0.840 39.388 40.079 -1.563 -99.200 -91.000 PHE 75 1.000 40.007 45.858 -3.916 -99.200 -91.000 TYR 76 0.840 45.904 51.597 -6.214 -99.200 -91.000 HIS 87 0.900 29.970 46.016 8.989 -99.200 -91.000 TRP 89 1.040 37.218 44.009 3.111 -99.200 -91.000 TRP6 89 1.020 39.249 42.950 2.507 -99.200 -91.000 TYR 96 0.840 42.231 38.860 2.875 -99.200 -91.000 TYR 102 0.840 39.074 40.501 8.267 -99.200 -91.000 PHE 104 1.000 35.337 44.264 9.464 -99.200 -91.000 HIS 108 0.900 39.461 60.511 12.121 -99.200 -91.000 HIS 125 0.900 52.174 63.473 13.862 -99.200 -91.000 PHE 126 1.000 45.214 64.191 10.696 -99.200 -91.000 PHE 128 1.000 46.271 69.558 13.418 -99.200 -91.000 TYR 130 0.840 45.464 76.284 16.117 -99.200 -91.000 HIS 133 0.900 41.035 69.892 20.818 -99.200 -91.000 TYR 135 0.840 42.178 71.305 16.550 -99.200 -91.000 TRP 149 1.040 44.350 75.051 9.594 -99.200 -91.000 TRP6 149 1.020 45.740 74.570 11.459 -99.200 -91.000 TYR 156 0.840 50.291 75.504 13.157 -99.200 -91.000 PHE 162 1.000 50.452 76.463 7.218 -99.200 -91.000 PHE 164 1.000 46.273 76.094 3.301 -99.200 -91.000 HIS 170 0.900 36.755 61.671 -8.731 -99.200 -91.000 TYR 182 0.840 32.246 57.603 -24.148 -99.200 -91.000 TRP 188 1.040 29.401 54.373 -23.992 -99.200 -91.000 TRP6 188 1.020 30.280 55.254 -21.970 -99.200 -91.000 HIS 192 0.900 31.573 44.628 -30.068 -99.200 -91.000 HIS 196 0.900 20.650 42.019 -23.440 -99.200 -91.000 TRP 210 1.040 33.705 51.465 -19.080 -99.200 -91.000 TRP6 210 1.020 32.939 50.030 -20.782 -99.200 -91.000 TYR 215 0.840 16.350 50.028 -16.958 -99.200 -91.000 TYR 229 0.840 31.986 45.933 -19.440 -99.200 -91.000 PHE 235 1.000 48.196 54.956 -10.281 -99.200 -91.000 HIS 236 0.900 42.723 51.845 -10.752 -99.200 -91.000 HIS 239 0.900 36.393 42.829 -11.344 -99.200 -91.000 HIS 243 0.900 25.725 43.809 -9.673 -99.200 -91.000 TRP 250 1.040 9.565 48.355 -10.111 -99.200 -91.000 TRP6 250 1.020 11.207 48.034 -11.798 -99.200 -91.000 PHE 266 1.000 20.255 32.399 -18.286 -99.200 -91.000 TYR 267 0.840 28.539 30.111 -17.969 -99.200 -91.000 TRP 273 1.040 31.668 32.150 -17.954 -99.200 -91.000 TRP6 273 1.020 30.555 32.579 -15.905 -99.200 -91.000 TYR 276 0.840 40.625 33.486 -26.688 -99.200 -91.000 HIS 278 0.900 37.258 44.815 -29.289 -99.200 -91.000 TYR 282 0.840 38.150 39.709 -20.300 -99.200 -91.000 TYR 285 0.840 32.949 31.435 -8.478 -99.200 -91.000 TYR 287 0.840 32.131 35.856 -6.562 -99.200 -91.000 TRP 294 1.040 27.631 37.840 -14.769 -99.200 -91.000 TRP6 294 1.020 29.125 38.896 -16.273 -99.200 -91.000 HIS 295 0.900 32.791 39.953 -8.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m7pA1 GLN 297 HA -0.03 -0.08 0.22 -0.75 4.36 3.71 3m7pA1 GLN 297 HB2 -0.05 -0.06 0.07 -0.04 2.15 2.07 3m7pA1 GLN 297 HB3 -0.05 0.07 0.02 -0.04 2.02 2.02 3m7pA1 GLN 297 HG2 -0.07 -0.05 0.07 -0.04 2.40 2.31 3m7pA1 GLN 297 HG3 -0.09 -0.07 0.00 -0.04 2.39 2.20 3m7pA1 GLN 297 HE21 -0.25 -0.20 0.12 -0.04 6.97 6.61 3m7pA1 GLN 297 HE22 -0.17 0.14 0.01 -0.04 7.69 7.62 3m7pA1 PRO 298 HA 0.00 0.06 0.49 -0.51 4.44 4.48 3m7pA1 PRO 298 HB2 -0.03 0.07 0.02 -0.04 2.28 2.29 3m7pA1 PRO 298 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.02 3m7pA1 PRO 298 HG2 -0.06 0.03 -0.01 -0.04 2.03 1.95 3m7pA1 PRO 298 HG3 -0.04 -0.02 0.05 -0.04 2.03 1.98 3m7pA1 PRO 298 HD2 -0.05 0.07 0.16 -0.04 3.68 3.81 3m7pA1 PRO 298 HD3 -0.03 0.07 0.13 -0.04 3.65 3.78 3m7pA1 HIS 299 H 0.03 0.10 0.16 -0.55 8.41 8.16 3m7pA1 HIS 299 HA -0.28 0.24 0.92 -0.75 4.63 4.76 3m7pA1 HIS 299 HB2 -0.14 -0.08 0.08 -0.04 3.26 3.08 3m7pA1 HIS 299 HB3 -0.54 0.08 -0.09 -0.04 3.20 2.60 3m7pA1 HIS 299 HD2 -0.12 0.19 -0.44 -0.04 6.97 6.56 3m7pA1 HIS 299 HE1 0.03 -0.07 -0.10 -0.04 7.75 7.57 3m7pA1 PRO 300 HA -0.11 0.00 0.29 -0.51 4.44 4.11 3m7pA1 PRO 300 HB2 -0.03 0.04 -0.17 -0.04 2.28 2.08 3m7pA1 PRO 300 HB3 -0.08 0.04 0.04 -0.04 2.02 1.99 3m7pA1 PRO 300 HG2 -0.20 -0.02 -0.17 -0.04 2.03 1.60 3m7pA1 PRO 300 HG3 -0.21 0.09 0.03 -0.04 2.03 1.90 3m7pA1 PRO 300 HD2 -0.86 0.03 0.03 -0.04 3.68 2.85 3m7pA1 PRO 300 HD3 -0.40 0.20 0.15 -0.04 3.65 3.56 3m7pA1 GLN 301 H -0.04 0.10 0.14 -0.55 8.47 8.12 3m7pA1 GLN 301 HA -0.00 0.11 0.67 -0.75 4.36 4.38 3m7pA1 GLN 301 HB2 -0.03 0.03 0.12 -0.04 2.15 2.23 3m7pA1 GLN 301 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 3m7pA1 GLN 301 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.34 3m7pA1 GLN 301 HG3 -0.03 0.02 -0.03 -0.04 2.39 2.32 3m7pA1 GLN 301 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.90 3m7pA1 GLN 301 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 3m7pA1 PRO 302 HA -0.25 0.18 0.35 -0.51 4.44 4.21 3m7pA1 PRO 302 HB2 -1.52 -0.07 -0.10 -0.04 2.28 0.54 3m7pA1 PRO 302 HB3 -0.65 0.03 0.00 -0.04 2.02 1.36 3m7pA1 PRO 302 HG2 -0.14 -0.01 0.02 -0.04 2.03 1.87 3m7pA1 PRO 302 HG3 -0.10 -0.03 0.05 -0.04 2.03 1.91 3m7pA1 PRO 302 HD2 -0.03 0.02 0.23 -0.04 3.68 3.85 3m7pA1 PRO 302 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 3m7pA1 PRO 303 HA -0.45 -0.06 0.11 -0.51 4.44 3.53 3m7pA1 PRO 303 HB2 -0.01 -0.02 -0.10 -0.04 2.28 2.12 3m7pA1 PRO 303 HB3 0.06 -0.09 0.05 -0.04 2.02 2.00 3m7pA1 PRO 303 HG2 0.03 0.03 -0.03 -0.04 2.03 2.02 3m7pA1 PRO 303 HG3 0.10 -0.05 0.02 -0.04 2.03 2.06 3m7pA1 PRO 303 HD2 -0.05 0.26 0.23 -0.04 3.68 4.08 3m7pA1 PRO 303 HD3 -0.03 0.12 0.51 -0.04 3.65 4.21 3m7pA1 PRO 304 HA -0.02 -0.06 0.37 -0.51 4.44 4.22 3m7pA1 PRO 304 HB2 0.00 0.04 0.02 -0.04 2.28 2.29 3m7pA1 PRO 304 HB3 0.02 -0.03 0.13 -0.04 2.02 2.09 3m7pA1 PRO 304 HG2 0.03 0.15 0.03 -0.04 2.03 2.19 3m7pA1 PRO 304 HG3 0.01 -0.11 0.05 -0.04 2.03 1.94 3m7pA1 PRO 304 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 3m7pA1 PRO 304 HD3 -0.00 0.19 0.54 -0.04 3.65 4.33 3m7pA1 TYR 305 H 0.14 0.10 0.16 -0.55 8.29 8.13 3m7pA1 TYR 305 HA -0.10 0.12 0.78 -0.75 4.56 4.60 3m7pA1 TYR 305 HB2 -0.03 -0.04 0.18 -0.04 3.06 3.13 3m7pA1 TYR 305 HB3 -0.05 0.02 0.06 -0.04 2.98 2.98 3m7pA1 TYR 305 HD2 -0.02 -0.02 0.04 -0.04 7.15 7.11 3m7pA1 TYR 305 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 3m7pA1 GLY 306 H -0.32 0.15 0.08 -0.55 8.43 7.79 3m7pA1 GLY 306 HA2 -0.14 -0.01 0.37 -0.51 4.01 3.72 3m7pA1 GLY 306 HA3 -0.05 0.17 0.72 -0.51 4.01 4.34 3m7pA1 HIS 307 H -0.02 0.21 0.17 -0.55 8.41 8.23 3m7pA1 HIS 307 HA 0.00 0.25 0.91 -0.75 4.63 5.04 3m7pA1 HIS 307 HB2 0.02 -0.06 -0.09 -0.04 3.26 3.09 3m7pA1 HIS 307 HB3 -0.19 0.10 -0.05 -0.04 3.20 3.01 3m7pA1 HIS 307 HD2 -0.05 0.02 -0.14 -0.04 6.97 6.76 3m7pA1 HIS 307 HE1 0.06 0.04 -0.10 -0.04 7.75 7.71 3m7pA1 CYS 308 H 0.07 0.78 0.25 -0.55 8.50 9.06 3m7pA1 CYS 308 HA 0.09 0.12 0.79 -0.75 4.58 4.82 3m7pA1 CYS 308 HB2 0.16 -0.03 0.01 -0.04 2.97 3.07 3m7pA1 CYS 308 HB3 0.18 -0.03 -0.15 -0.04 2.97 2.93 3m7pA1 VAL 309 H 0.04 0.19 0.03 -0.55 8.24 7.95 3m7pA1 VAL 309 HA -0.13 0.25 0.79 -0.75 4.13 4.28 3m7pA1 VAL 309 HB 0.03 -0.06 0.09 -0.04 2.12 2.14 3m7pA1 VAL 309 HG13 -0.03 0.05 -0.14 -0.04 0.97 0.82 3m7pA1 VAL 309 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 3m7pA1 THR 310 H -0.11 0.75 0.06 -0.55 8.28 8.43 3m7pA1 THR 310 HA 0.08 0.07 0.55 -0.75 4.39 4.34 3m7pA1 THR 310 HB 0.11 -0.11 0.06 -0.04 4.32 4.34 3m7pA1 THR 310 HG23 -0.03 0.04 -0.12 -0.04 1.22 1.07 3m7pA1 ASP 311 H 0.08 0.13 0.12 -0.55 8.40 8.18 3m7pA1 ASP 311 HA 0.03 0.11 0.33 -0.75 4.63 4.35 3m7pA1 ASP 311 HB2 0.06 -0.03 0.06 -0.04 2.71 2.76 3m7pA1 ASP 311 HB3 0.04 0.05 0.05 -0.04 2.70 2.79 3m7pA1 SER 312 H 0.02 0.01 -0.27 -0.55 8.46 7.68 3m7pA1 SER 312 HA -0.00 0.13 0.48 -0.75 4.49 4.34 3m7pA1 SER 312 HB2 -0.02 0.05 0.10 -0.04 3.95 4.05 3m7pA1 SER 312 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 3m7pA1 GLY 313 H -0.04 0.61 -0.36 -0.55 8.43 8.10 3m7pA1 GLY 313 HA2 -0.05 0.06 0.23 -0.51 4.01 3.74 3m7pA1 GLY 313 HA3 -0.06 0.14 0.66 -0.51 4.01 4.24 3m7pA1 VAL 314 H -0.14 -0.07 -0.28 -0.55 8.24 7.20 3m7pA1 VAL 314 HA -0.31 0.12 0.42 -0.75 4.13 3.60 3m7pA1 VAL 314 HB -0.37 -0.13 -0.01 -0.04 2.12 1.57 3m7pA1 VAL 314 HG13 -0.86 0.04 -0.14 -0.04 0.97 -0.02 3m7pA1 VAL 314 HG23 -0.16 0.01 -0.07 -0.04 0.95 0.69 3m7pA1 VAL 315 H -0.45 0.20 0.18 -0.55 8.24 7.62 3m7pA1 VAL 315 HA -0.38 0.33 1.00 -0.75 4.13 4.33 3m7pA1 VAL 315 HB -0.46 0.02 0.19 -0.04 2.12 1.82 3m7pA1 VAL 315 HG13 -0.78 -0.02 -0.14 -0.04 0.97 -0.01 3m7pA1 VAL 315 HG23 -0.41 0.02 -0.05 -0.04 0.95 0.47 3m7pA1 TYR 316 H -0.24 0.41 0.27 -0.55 8.29 8.18 3m7pA1 TYR 316 HA -0.21 0.20 0.85 -0.75 4.56 4.65 3m7pA1 TYR 316 HB2 -0.47 -0.08 -0.02 -0.04 3.06 2.45 3m7pA1 TYR 316 HB3 -0.12 0.04 0.01 -0.04 2.98 2.88 3m7pA1 TYR 316 HD2 -0.80 -0.00 -0.12 -0.04 7.15 6.18 3m7pA1 TYR 316 HE2 -0.71 0.03 -0.16 -0.04 6.85 5.97 3m7pA1 SER 317 H 0.12 0.12 0.12 -0.55 8.46 8.28 3m7pA1 SER 317 HA 0.19 0.25 0.79 -0.75 4.49 4.96 3m7pA1 SER 317 HB2 0.08 -0.08 0.03 -0.04 3.95 3.93 3m7pA1 SER 317 HB3 0.07 0.07 0.02 -0.04 3.93 4.04 3m7pA1 VAL 318 H 0.05 0.43 -0.02 -0.55 8.24 8.15 3m7pA1 VAL 318 HA 0.10 0.13 0.26 -0.75 4.13 3.87 3m7pA1 VAL 318 HB 0.03 0.01 0.01 -0.04 2.12 2.13 3m7pA1 VAL 318 HG13 0.05 -0.04 -0.14 -0.04 0.97 0.80 3m7pA1 VAL 318 HG23 0.04 0.05 -0.31 -0.04 0.95 0.68 3m7pA1 GLY 319 H 0.09 0.73 0.36 -0.55 8.43 9.07 3m7pA1 GLY 319 HA2 0.05 -0.05 0.38 -0.51 4.01 3.87 3m7pA1 GLY 319 HA3 0.02 0.05 0.80 -0.51 4.01 4.37 3m7pA1 MET 320 H 0.15 0.41 -0.00 -0.55 8.47 8.48 3m7pA1 MET 320 HA 0.13 0.28 0.66 -0.75 4.52 4.84 3m7pA1 MET 320 HB2 0.26 0.13 0.15 -0.04 2.15 2.64 3m7pA1 MET 320 HB3 0.25 0.00 0.04 -0.04 2.03 2.28 3m7pA1 MET 320 HG2 0.11 0.14 0.06 -0.04 2.63 2.90 3m7pA1 MET 320 HG3 0.10 -0.03 -0.12 -0.04 2.56 2.47 3m7pA1 MET 320 HE3 0.26 0.04 0.07 -0.04 2.10 2.44 3m7pA1 GLN 321 H 0.11 0.32 0.29 -0.55 8.47 8.64 3m7pA1 GLN 321 HA -0.29 0.36 0.95 -0.75 4.36 4.62 3m7pA1 GLN 321 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.12 3m7pA1 GLN 321 HB3 -0.16 0.00 0.08 -0.04 2.02 1.90 3m7pA1 GLN 321 HG2 -0.12 0.00 -0.06 -0.04 2.40 2.18 3m7pA1 GLN 321 HG3 0.02 0.05 -0.29 -0.04 2.39 2.14 3m7pA1 GLN 321 HE21 -0.08 -0.02 -0.03 -0.04 6.97 6.80 3m7pA1 GLN 321 HE22 -0.02 0.04 -0.05 -0.04 7.69 7.61 3m7pA1 TRP 322 H -0.68 0.56 0.36 -0.55 7.97 7.67 3m7pA1 TRP 322 HA -0.13 0.06 0.62 -0.75 4.62 4.41 3m7pA1 TRP 322 HB2 -0.20 0.09 0.05 -0.04 3.23 3.13 3m7pA1 TRP 322 HB3 -0.54 0.07 -0.12 -0.04 3.23 2.59 3m7pA1 TRP 322 HD1 -0.08 0.11 -0.42 -0.04 7.22 6.80 3m7pA1 TRP 322 HE1 -0.02 -0.07 -0.18 -0.04 10.20 9.89 3m7pA1 TRP 322 HE3 -0.61 -0.02 -0.58 -0.04 7.59 6.35 3m7pA1 TRP 322 HZ2 0.01 -0.06 -0.21 -0.04 7.44 7.13 3m7pA1 TRP 322 HZ3 -0.12 0.05 -0.28 -0.04 7.13 6.74 3m7pA1 TRP 322 HH2 0.01 -0.01 -0.36 -0.04 7.19 6.78 3m7pA1 LEU 323 H 0.16 0.26 0.16 -0.55 8.37 8.40 3m7pA1 LEU 323 HA -0.06 0.31 1.06 -0.75 4.35 4.91 3m7pA1 LEU 323 HB2 0.07 -0.01 0.14 -0.04 1.64 1.79 3m7pA1 LEU 323 HB3 0.07 -0.01 -0.06 -0.04 1.64 1.59 3m7pA1 LEU 323 HG 0.03 0.03 -0.04 -0.04 1.64 1.61 3m7pA1 LEU 323 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.78 3m7pA1 LEU 323 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.83 3m7pA1 LYS 324 H -0.02 0.53 0.23 -0.55 8.42 8.61 3m7pA1 LYS 324 HA 0.16 0.10 0.67 -0.75 4.32 4.50 3m7pA1 LYS 324 HB2 0.04 -0.01 0.01 -0.04 1.87 1.87 3m7pA1 LYS 324 HB3 0.04 -0.05 0.09 -0.04 1.79 1.82 3m7pA1 LYS 324 HG2 0.11 0.03 -0.06 -0.04 1.46 1.49 3m7pA1 LYS 324 HG3 0.23 0.02 -0.02 -0.04 1.46 1.64 3m7pA1 LYS 324 HD2 0.13 -0.01 -0.09 -0.04 1.69 1.68 3m7pA1 LYS 324 HD3 0.07 -0.00 -0.08 -0.04 1.68 1.63 3m7pA1 LYS 324 HE2 0.10 0.02 -0.05 -0.04 2.99 3.02 3m7pA1 LYS 324 HE3 0.19 -0.03 -0.04 -0.04 2.99 3.07 3m7pA1 THR 325 H 0.09 0.23 0.09 -0.55 8.28 8.14 3m7pA1 THR 325 HA 0.07 0.29 1.01 -0.75 4.39 5.01 3m7pA1 THR 325 HB 0.09 -0.04 0.05 -0.04 4.32 4.38 3m7pA1 THR 325 HG23 0.14 0.02 -0.29 -0.04 1.22 1.05 3m7pA1 GLN 326 H 0.04 0.67 0.04 -0.55 8.47 8.68 3m7pA1 GLN 326 HA 0.02 0.11 0.79 -0.75 4.36 4.52 3m7pA1 GLN 326 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 3m7pA1 GLN 326 HB3 0.01 -0.00 0.03 -0.04 2.02 2.02 3m7pA1 GLN 326 HG2 0.03 0.01 -0.11 -0.04 2.40 2.29 3m7pA1 GLN 326 HG3 0.04 -0.03 -0.52 -0.04 2.39 1.84 3m7pA1 GLN 326 HE21 0.02 0.00 -0.10 -0.04 6.97 6.85 3m7pA1 GLN 326 HE22 0.02 0.00 -0.08 -0.04 7.69 7.60 3m7pA1 GLY 327 H -0.01 0.21 0.01 -0.55 8.43 8.10 3m7pA1 GLY 327 HA2 -0.11 0.03 0.35 -0.51 4.01 3.77 3m7pA1 GLY 327 HA3 -0.10 0.02 0.49 -0.51 4.01 3.91 3m7pA1 ASN 328 H -0.12 0.12 0.33 -0.55 8.53 8.32 3m7pA1 ASN 328 HA -0.15 0.15 0.73 -0.75 4.76 4.73 3m7pA1 ASN 328 HB2 -0.08 -0.02 0.12 -0.04 2.88 2.86 3m7pA1 ASN 328 HB3 -0.38 0.09 -0.01 -0.04 2.79 2.46 3m7pA1 ASN 328 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.90 3m7pA1 ASN 328 HD22 -0.10 -0.08 0.11 -0.04 7.74 7.64 3m7pA1 LYS 329 H -0.00 0.37 0.20 -0.55 8.42 8.43 3m7pA1 LYS 329 HA 0.05 0.08 0.60 -0.75 4.32 4.30 3m7pA1 LYS 329 HB2 0.01 0.10 0.21 -0.04 1.87 2.16 3m7pA1 LYS 329 HB3 0.02 0.00 0.02 -0.04 1.79 1.79 3m7pA1 LYS 329 HG2 0.01 -0.02 0.04 -0.04 1.46 1.44 3m7pA1 LYS 329 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 3m7pA1 LYS 329 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.67 3m7pA1 LYS 329 HD3 -0.02 0.02 0.21 -0.04 1.68 1.85 3m7pA1 LYS 329 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 3m7pA1 LYS 329 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 3m7pA1 GLN 330 H 0.05 0.20 0.24 -0.55 8.47 8.42 3m7pA1 GLN 330 HA 0.06 0.21 1.07 -0.75 4.36 4.95 3m7pA1 GLN 330 HB2 0.12 0.04 -0.04 -0.04 2.15 2.23 3m7pA1 GLN 330 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 3m7pA1 GLN 330 HG2 0.05 0.02 -0.04 -0.04 2.40 2.39 3m7pA1 GLN 330 HG3 0.10 -0.03 -0.06 -0.04 2.39 2.36 3m7pA1 GLN 330 HE21 0.09 0.00 -0.04 -0.04 6.97 6.97 3m7pA1 GLN 330 HE22 0.09 -0.03 -0.07 -0.04 7.69 7.63 3m7pA1 MET 331 H 0.01 0.75 0.38 -0.55 8.47 9.07 3m7pA1 MET 331 HA -0.03 0.22 1.02 -0.75 4.52 4.98 3m7pA1 MET 331 HB2 -0.03 -0.06 0.09 -0.04 2.15 2.11 3m7pA1 MET 331 HB3 -0.06 -0.03 -0.02 -0.04 2.03 1.88 3m7pA1 MET 331 HG2 0.00 -0.02 -0.45 -0.04 2.63 2.13 3m7pA1 MET 331 HG3 0.01 -0.03 -0.14 -0.04 2.56 2.36 3m7pA1 MET 331 HE3 -0.01 0.04 -0.20 -0.04 2.10 1.88 3m7pA1 LEU 332 H -0.09 0.70 0.24 -0.55 8.37 8.67 3m7pA1 LEU 332 HA -0.19 0.20 0.91 -0.75 4.35 4.51 3m7pA1 LEU 332 HB2 -0.07 -0.07 0.05 -0.04 1.64 1.50 3m7pA1 LEU 332 HB3 -0.11 0.01 0.10 -0.04 1.64 1.61 3m7pA1 LEU 332 HG -0.08 0.02 0.02 -0.04 1.64 1.57 3m7pA1 LEU 332 HD13 -0.08 -0.03 -0.00 -0.04 0.93 0.78 3m7pA1 LEU 332 HD23 -0.18 0.03 -0.04 -0.04 0.89 0.65 3m7pA1 CYS 333 H -0.60 0.61 0.32 -0.55 8.50 8.29 3m7pA1 CYS 333 HA -0.46 0.26 0.93 -0.75 4.58 4.55 3m7pA1 CYS 333 HB2 -2.23 0.01 -0.02 -0.04 2.97 0.69 3m7pA1 CYS 333 HB3 -1.12 -0.01 -0.16 -0.04 2.97 1.63 3m7pA1 THR 334 H -0.40 0.57 0.34 -0.55 8.28 8.25 3m7pA1 THR 334 HA -0.38 0.34 1.02 -0.75 4.39 4.62 3m7pA1 THR 334 HB -0.11 -0.09 0.06 -0.04 4.32 4.13 3m7pA1 THR 334 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.01 3m7pA1 CYS 335 H 0.12 0.69 0.16 -0.55 8.50 8.93 3m7pA1 CYS 335 HA 0.24 0.12 0.75 -0.75 4.58 4.94 3m7pA1 CYS 335 HB2 0.60 -0.04 -0.13 -0.04 2.97 3.36 3m7pA1 CYS 335 HB3 0.28 0.06 0.10 -0.04 2.97 3.37 3m7pA1 LEU 336 H 0.08 0.60 0.19 -0.55 8.37 8.69 3m7pA1 LEU 336 HA 0.05 0.08 0.66 -0.75 4.35 4.39 3m7pA1 LEU 336 HB2 0.04 0.24 0.08 -0.04 1.64 1.95 3m7pA1 LEU 336 HB3 0.03 -0.16 0.06 -0.04 1.64 1.54 3m7pA1 LEU 336 HG 0.01 -0.02 -0.00 -0.04 1.64 1.59 3m7pA1 LEU 336 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.76 3m7pA1 LEU 336 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.80 3m7pA1 GLY 337 H 0.04 0.13 0.12 -0.55 8.43 8.17 3m7pA1 GLY 337 HA2 0.04 0.12 0.36 -0.51 4.01 4.02 3m7pA1 GLY 337 HA3 0.03 0.03 0.33 -0.51 4.01 3.89 3m7pA1 ASN 338 H 0.03 0.02 -0.22 -0.55 8.53 7.81 3m7pA1 ASN 338 HA 0.03 0.16 0.60 -0.75 4.76 4.81 3m7pA1 ASN 338 HB2 0.03 0.02 0.10 -0.04 2.88 2.99 3m7pA1 ASN 338 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 3m7pA1 ASN 338 HD21 0.02 0.00 -0.10 -0.04 7.03 6.90 3m7pA1 ASN 338 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 3m7pA1 GLY 339 H 0.06 0.41 -0.37 -0.55 8.43 7.98 3m7pA1 GLY 339 HA2 0.09 0.06 0.23 -0.51 4.01 3.88 3m7pA1 GLY 339 HA3 0.07 0.19 0.91 -0.51 4.01 4.67 3m7pA1 VAL 340 H 0.10 0.15 0.14 -0.55 8.24 8.08 3m7pA1 VAL 340 HA 0.12 0.33 0.80 -0.75 4.13 4.62 3m7pA1 VAL 340 HB 0.15 -0.02 0.10 -0.04 2.12 2.30 3m7pA1 VAL 340 HG13 0.13 -0.02 -0.26 -0.04 0.97 0.78 3m7pA1 VAL 340 HG23 0.37 -0.00 -0.12 -0.04 0.95 1.16 3m7pA1 SER 341 H -0.05 0.64 0.37 -0.55 8.46 8.87 3m7pA1 SER 341 HA -0.02 0.15 0.96 -0.75 4.49 4.82 3m7pA1 SER 341 HB2 -0.02 -0.01 -0.06 -0.04 3.95 3.83 3m7pA1 SER 341 HB3 -0.05 -0.02 0.15 -0.04 3.93 3.97 3m7pA1 CYS 342 H -0.05 0.19 0.15 -0.55 8.50 8.24 3m7pA1 CYS 342 HA -0.16 0.34 0.98 -0.75 4.58 4.98 3m7pA1 CYS 342 HB2 -0.04 -0.01 0.03 -0.04 2.97 2.91 3m7pA1 CYS 342 HB3 -0.07 0.01 -0.05 -0.04 2.97 2.82 3m7pA1 GLN 343 H -0.10 0.51 0.28 -0.55 8.47 8.61 3m7pA1 GLN 343 HA -0.03 0.05 0.45 -0.75 4.36 4.07 3m7pA1 GLN 343 HB2 -0.03 -0.10 0.20 -0.04 2.15 2.18 3m7pA1 GLN 343 HB3 -0.04 0.09 0.10 -0.04 2.02 2.13 3m7pA1 GLN 343 HG2 -0.08 0.10 -0.07 -0.04 2.40 2.31 3m7pA1 GLN 343 HG3 -0.05 0.06 -0.04 -0.04 2.39 2.33 3m7pA1 GLN 343 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.82 3m7pA1 GLN 343 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 3m7pA1 GLU 344 H -0.02 0.09 0.14 -0.55 8.60 8.27 3m7pA1 GLU 344 HA -0.01 0.08 0.51 -0.75 4.29 4.12 3m7pA1 GLU 344 HB2 -0.01 -0.05 0.16 -0.04 2.09 2.15 3m7pA1 GLU 344 HB3 -0.00 0.10 -0.10 -0.04 1.99 1.94 3m7pA1 GLU 344 HG2 0.02 0.10 0.04 -0.04 2.34 2.45 3m7pA1 GLU 344 HG3 0.01 -0.03 0.08 -0.04 2.34 2.35 3m7pA1 THR 345 H 0.00 0.22 0.18 -0.55 8.28 8.14 3m7pA1 THR 345 HA -0.03 -0.02 0.44 -0.75 4.39 4.03 3m7pA1 THR 345 HB 0.02 0.24 0.24 -0.04 4.32 4.79 3m7pA1 THR 345 HG23 0.02 -0.03 -0.12 -0.04 1.22 1.04 3m7pA1 ALA 346 H -0.02 0.13 0.25 -0.55 8.40 8.20 3m7pA1 ALA 346 HA -0.00 0.45 0.81 -0.75 4.34 4.84 3m7pA1 ALA 346 HB3 -0.02 -0.03 -0.01 -0.04 1.41 1.32 3m7pA1 VAL 347 H 0.01 0.65 0.18 -0.55 8.24 8.53 3m7pA1 VAL 347 HA 0.02 0.13 0.80 -0.75 4.13 4.33 3m7pA1 VAL 347 HB 0.03 -0.07 -0.06 -0.04 2.12 1.98 3m7pA1 VAL 347 HG13 0.05 0.06 -0.29 -0.04 0.97 0.75 3m7pA1 VAL 347 HG23 0.04 0.02 -0.32 -0.04 0.95 0.65 3m7pA1 THR 348 H 0.03 0.17 0.05 -0.55 8.28 7.99 3m7pA1 THR 348 HA 0.02 0.11 0.62 -0.75 4.39 4.39 3m7pA1 THR 348 HB 0.02 -0.07 0.15 -0.04 4.32 4.39 3m7pA1 THR 348 HG23 0.00 0.03 -0.11 -0.04 1.22 1.10 3m7pA1 GLN 349 H 0.05 0.13 0.11 -0.55 8.47 8.21 3m7pA1 GLN 349 HA 0.07 0.05 0.30 -0.75 4.36 4.02 3m7pA1 GLN 349 HB2 0.12 0.06 -0.08 -0.04 2.15 2.21 3m7pA1 GLN 349 HB3 0.11 -0.07 0.08 -0.04 2.02 2.10 3m7pA1 GLN 349 HG2 0.08 -0.03 -0.46 -0.04 2.40 1.95 3m7pA1 GLN 349 HG3 0.13 0.05 -0.07 -0.04 2.39 2.46 3m7pA1 GLN 349 HE21 0.05 0.02 0.01 -0.04 6.97 7.01 3m7pA1 GLN 349 HE22 0.05 -0.04 -0.03 -0.04 7.69 7.63 3m7pA1 THR 350 H 0.06 0.03 -0.07 -0.55 8.28 7.76 3m7pA1 THR 350 HA 0.15 0.19 0.69 -0.75 4.39 4.67 3m7pA1 THR 350 HB 0.01 0.03 0.03 -0.04 4.32 4.35 3m7pA1 THR 350 HG23 0.02 -0.03 -0.32 -0.04 1.22 0.85 3m7pA1 TYR 351 H 0.00 0.51 0.29 -0.55 8.29 8.55 3m7pA1 TYR 351 HA 0.02 0.09 0.42 -0.75 4.56 4.33 3m7pA1 TYR 351 HB2 0.01 -0.07 0.11 -0.04 3.06 3.07 3m7pA1 TYR 351 HB3 0.02 0.16 -0.14 -0.04 2.98 2.98 3m7pA1 TYR 351 HD2 0.02 0.00 -0.29 -0.04 7.15 6.85 3m7pA1 TYR 351 HE2 -0.07 0.14 -0.19 -0.04 6.85 6.70 3m7pA1 GLY 352 H 0.12 0.14 0.11 -0.55 8.43 8.25 3m7pA1 GLY 352 HA2 0.03 0.07 0.35 -0.51 4.01 3.96 3m7pA1 GLY 352 HA3 0.05 0.01 0.39 -0.51 4.01 3.95 3m7pA1 GLY 353 H 0.10 0.07 0.16 -0.55 8.43 8.21 3m7pA1 GLY 353 HA2 -0.58 0.02 0.38 -0.51 4.01 3.32 3m7pA1 GLY 353 HA3 -0.78 0.25 0.51 -0.51 4.01 3.48 3m7pA1 ASN 354 H -1.05 0.15 0.19 -0.55 8.53 7.28 3m7pA1 ASN 354 HA -0.18 0.06 0.41 -0.75 4.76 4.30 3m7pA1 ASN 354 HB2 -0.11 0.05 0.21 -0.04 2.88 2.98 3m7pA1 ASN 354 HB3 -0.14 -0.02 0.19 -0.04 2.79 2.78 3m7pA1 ASN 354 HD21 0.07 0.65 0.32 -0.04 7.03 8.03 3m7pA1 ASN 354 HD22 0.03 -0.06 0.12 -0.04 7.74 7.79 3m7pA1 SER 355 H -0.33 0.28 -0.46 -0.55 8.46 7.41 3m7pA1 SER 355 HA -0.11 0.23 0.84 -0.75 4.49 4.70 3m7pA1 SER 355 HB2 -0.09 0.04 0.07 -0.04 3.95 3.93 3m7pA1 SER 355 HB3 -0.15 -0.14 -0.04 -0.04 3.93 3.56 3m7pA1 ASN 356 H -0.12 0.29 -0.16 -0.55 8.53 8.00 3m7pA1 ASN 356 HA -0.05 -0.00 0.24 -0.75 4.76 4.20 3m7pA1 ASN 356 HB2 -0.04 0.15 0.15 -0.04 2.88 3.10 3m7pA1 ASN 356 HB3 -0.03 -0.04 0.13 -0.04 2.79 2.81 3m7pA1 ASN 356 HD21 -0.04 0.01 -0.09 -0.04 7.03 6.88 3m7pA1 ASN 356 HD22 -0.05 -0.01 -0.07 -0.04 7.74 7.57 3m7pA1 GLY 357 H -0.10 0.20 -0.23 -0.55 8.43 7.75 3m7pA1 GLY 357 HA2 -0.05 0.06 0.11 -0.51 4.01 3.61 3m7pA1 GLY 357 HA3 0.00 -0.01 0.31 -0.51 4.01 3.80 3m7pA1 GLU 358 H -0.07 0.00 -0.32 -0.55 8.60 7.67 3m7pA1 GLU 358 HA -0.02 0.08 0.40 -0.75 4.29 3.99 3m7pA1 GLU 358 HB2 -0.06 -0.13 -0.01 -0.04 2.09 1.85 3m7pA1 GLU 358 HB3 -0.04 0.12 -0.06 -0.04 1.99 1.97 3m7pA1 GLU 358 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 3m7pA1 GLU 358 HG3 -0.03 0.07 -0.02 -0.04 2.34 2.32 3m7pA1 PRO 359 HA -0.01 0.08 0.38 -0.51 4.44 4.39 3m7pA1 PRO 359 HB2 -0.01 0.04 -0.17 -0.04 2.28 2.10 3m7pA1 PRO 359 HB3 -0.00 -0.09 -0.15 -0.04 2.02 1.74 3m7pA1 PRO 359 HG2 -0.01 0.05 -0.05 -0.04 2.03 1.98 3m7pA1 PRO 359 HG3 -0.01 0.00 -0.03 -0.04 2.03 1.96 3m7pA1 PRO 359 HD2 -0.02 0.06 0.14 -0.04 3.68 3.83 3m7pA1 PRO 359 HD3 -0.01 0.11 0.13 -0.04 3.65 3.84 3m7pA1 CYS 360 H -0.01 0.71 0.24 -0.55 8.50 8.90 3m7pA1 CYS 360 HA -0.08 0.16 0.42 -0.75 4.58 4.33 3m7pA1 CYS 360 HB2 0.00 -0.09 -0.18 -0.04 2.97 2.66 3m7pA1 CYS 360 HB3 -0.06 0.04 -0.27 -0.04 2.97 2.64 3m7pA1 VAL 361 H -0.05 0.59 0.07 -0.55 8.24 8.29 3m7pA1 VAL 361 HA 0.02 0.35 0.71 -0.75 4.13 4.46 3m7pA1 VAL 361 HB 0.05 -0.02 -0.44 -0.04 2.12 1.66 3m7pA1 VAL 361 HG13 0.06 0.03 -0.16 -0.04 0.97 0.85 3m7pA1 VAL 361 HG23 0.01 0.00 -0.33 -0.04 0.95 0.59 3m7pA1 LEU 362 H 0.05 0.58 0.07 -0.55 8.37 8.53 3m7pA1 LEU 362 HA 0.16 0.06 0.72 -0.75 4.35 4.53 3m7pA1 LEU 362 HB2 0.07 -0.02 -0.04 -0.04 1.64 1.60 3m7pA1 LEU 362 HB3 0.09 0.11 -0.08 -0.04 1.64 1.72 3m7pA1 LEU 362 HG 0.07 -0.06 -0.41 -0.04 1.64 1.21 3m7pA1 LEU 362 HD13 0.08 0.04 -0.10 -0.04 0.93 0.91 3m7pA1 LEU 362 HD23 0.26 0.03 -0.31 -0.04 0.89 0.83 3m7pA1 PRO 363 HA -0.10 0.23 0.52 -0.51 4.44 4.57 3m7pA1 PRO 363 HB2 -0.48 -0.03 -0.00 -0.04 2.28 1.73 3m7pA1 PRO 363 HB3 -0.83 -0.03 0.04 -0.04 2.02 1.16 3m7pA1 PRO 363 HG2 -0.06 -0.06 0.03 -0.04 2.03 1.89 3m7pA1 PRO 363 HG3 -0.02 0.14 0.11 -0.04 2.03 2.22 3m7pA1 PRO 363 HD2 0.04 0.03 0.40 -0.04 3.68 4.12 3m7pA1 PRO 363 HD3 0.10 0.09 0.23 -0.04 3.65 4.03 3m7pA1 PHE 364 H -0.33 0.44 0.41 -0.55 8.34 8.32 3m7pA1 PHE 364 HA 0.01 0.16 0.82 -0.75 4.62 4.85 3m7pA1 PHE 364 HB2 0.08 -0.05 0.21 -0.04 3.15 3.34 3m7pA1 PHE 364 HB3 0.00 0.42 0.07 -0.04 3.06 3.51 3m7pA1 PHE 364 HD2 0.01 0.15 -0.12 -0.04 7.28 7.27 3m7pA1 PHE 364 HE2 -0.57 0.03 -0.13 -0.04 7.38 6.66 3m7pA1 PHE 364 HZ -1.24 0.05 0.03 -0.04 7.32 6.12 3m7pA1 THR 365 H 0.28 0.54 0.43 -0.55 8.28 8.98 3m7pA1 THR 365 HA 0.06 0.42 1.07 -0.75 4.39 5.18 3m7pA1 THR 365 HB 0.14 -0.08 0.28 -0.04 4.32 4.62 3m7pA1 THR 365 HG23 0.09 -0.02 -0.11 -0.04 1.22 1.14 3m7pA1 TYR 366 H 0.25 0.79 0.25 -0.55 8.29 9.03 3m7pA1 TYR 366 HA 0.34 -0.11 0.57 -0.75 4.56 4.61 3m7pA1 TYR 366 HB2 0.48 0.06 0.01 -0.04 3.06 3.57 3m7pA1 TYR 366 HB3 0.41 0.05 -0.11 -0.04 2.98 3.29 3m7pA1 TYR 366 HD2 0.27 -0.04 -0.08 -0.04 7.15 7.26 3m7pA1 TYR 366 HE2 0.09 -0.02 -0.16 -0.04 6.85 6.72 3m7pA1 ASN 367 H -0.11 0.11 0.12 -0.55 8.53 8.10 3m7pA1 ASN 367 HA -0.17 0.06 0.32 -0.75 4.76 4.21 3m7pA1 ASN 367 HB2 -1.39 -0.05 -0.27 -0.04 2.88 1.13 3m7pA1 ASN 367 HB3 -0.24 0.13 -0.04 -0.04 2.79 2.60 3m7pA1 ASN 367 HD21 -0.09 0.02 -0.01 -0.04 7.03 6.91 3m7pA1 ASN 367 HD22 -0.22 -0.04 0.04 -0.04 7.74 7.47 3m7pA1 GLY 368 H 0.00 -0.02 -0.21 -0.55 8.43 7.66 3m7pA1 GLY 368 HA2 0.00 -0.03 0.28 -0.51 4.01 3.75 3m7pA1 GLY 368 HA3 -0.00 0.13 0.47 -0.51 4.01 4.10 3m7pA1 ARG 369 H -0.00 0.39 -0.25 -0.55 8.46 8.04 3m7pA1 ARG 369 HA -0.09 0.16 0.83 -0.75 4.34 4.48 3m7pA1 ARG 369 HB2 -0.36 0.02 -0.08 -0.04 1.90 1.43 3m7pA1 ARG 369 HB3 -0.37 0.01 0.08 -0.04 1.80 1.48 3m7pA1 ARG 369 HG2 -0.01 -0.01 -0.27 -0.04 1.67 1.35 3m7pA1 ARG 369 HG3 -0.01 0.03 -0.07 -0.04 1.67 1.58 3m7pA1 ARG 369 HD2 -0.25 0.01 -0.02 -0.04 3.22 2.92 3m7pA1 ARG 369 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.14 3m7pA1 THR 370 H -0.26 0.21 0.24 -0.55 8.28 7.92 3m7pA1 THR 370 HA -0.27 0.27 0.94 -0.75 4.39 4.57 3m7pA1 THR 370 HB -0.10 0.08 0.17 -0.04 4.32 4.42 3m7pA1 THR 370 HG23 -0.51 0.00 -0.08 -0.04 1.22 0.59 3m7pA1 PHE 371 H -0.54 0.71 0.40 -0.55 8.34 8.36 3m7pA1 PHE 371 HA -0.24 0.10 0.94 -0.75 4.62 4.67 3m7pA1 PHE 371 HB2 -1.89 -0.03 0.15 -0.04 3.15 1.34 3m7pA1 PHE 371 HB3 -0.63 0.24 0.09 -0.04 3.06 2.71 3m7pA1 PHE 371 HD2 -0.34 0.03 -0.08 -0.04 7.28 6.84 3m7pA1 PHE 371 HE2 0.06 0.01 -0.08 -0.04 7.38 7.34 3m7pA1 PHE 371 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.21 3m7pA1 TYR 372 H 0.19 0.17 0.18 -0.55 8.29 8.28 3m7pA1 TYR 372 HA 0.00 0.10 0.73 -0.75 4.56 4.65 3m7pA1 TYR 372 HB2 0.02 0.01 0.11 -0.04 3.06 3.17 3m7pA1 TYR 372 HB3 -0.00 0.03 0.12 -0.04 2.98 3.09 3m7pA1 TYR 372 HD2 0.04 0.02 0.00 -0.04 7.15 7.17 3m7pA1 TYR 372 HE2 0.04 0.15 0.01 -0.04 6.85 7.01 3m7pA1 SER 373 H 0.08 0.14 0.02 -0.55 8.46 8.15 3m7pA1 SER 373 HA 0.08 0.17 0.70 -0.75 4.49 4.68 3m7pA1 SER 373 HB2 0.06 0.05 -0.09 -0.04 3.95 3.92 3m7pA1 SER 373 HB3 0.05 -0.00 0.08 -0.04 3.93 4.02 3m7pA1 CYS 374 H 0.02 0.15 0.10 -0.55 8.50 8.22 3m7pA1 CYS 374 HA -0.12 0.15 0.46 -0.75 4.58 4.31 3m7pA1 CYS 374 HB2 -0.02 -0.04 -0.02 -0.04 2.97 2.86 3m7pA1 CYS 374 HB3 -0.09 -0.01 -0.08 -0.04 2.97 2.74 3m7pA1 THR 375 H -0.59 0.67 0.42 -0.55 8.28 8.23 3m7pA1 THR 375 HA -0.17 0.16 0.85 -0.75 4.39 4.48 3m7pA1 THR 375 HB -0.54 0.15 -0.11 -0.04 4.32 3.78 3m7pA1 THR 375 HG23 -1.37 0.04 -0.03 -0.04 1.22 -0.18 3m7pA1 THR 376 H -0.04 0.13 0.15 -0.55 8.28 7.97 3m7pA1 THR 376 HA 0.21 0.38 0.67 -0.75 4.39 4.89 3m7pA1 THR 376 HB 0.06 -0.07 -0.03 -0.04 4.32 4.25 3m7pA1 THR 376 HG23 0.05 0.02 -0.40 -0.04 1.22 0.86 3m7pA1 GLU 377 H -0.04 -0.02 0.02 -0.55 8.60 8.02 3m7pA1 GLU 377 HA 0.10 0.01 0.29 -0.75 4.29 3.94 3m7pA1 GLU 377 HB2 0.07 0.00 0.09 -0.04 2.09 2.21 3m7pA1 GLU 377 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 3m7pA1 GLU 377 HG2 0.36 0.05 -0.07 -0.04 2.34 2.63 3m7pA1 GLU 377 HG3 0.32 0.02 -0.22 -0.04 2.34 2.42 3m7pA1 GLY 378 H 0.06 0.14 0.11 -0.55 8.43 8.20 3m7pA1 GLY 378 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 3m7pA1 GLY 378 HA3 0.03 0.14 0.63 -0.51 4.01 4.31 3m7pA1 ARG 379 H 0.03 0.59 -0.12 -0.55 8.46 8.41 3m7pA1 ARG 379 HA -0.08 0.13 0.86 -0.75 4.34 4.50 3m7pA1 ARG 379 HB2 0.06 0.18 0.07 -0.04 1.90 2.17 3m7pA1 ARG 379 HB3 0.00 -0.25 0.01 -0.04 1.80 1.52 3m7pA1 ARG 379 HG2 -0.30 -0.00 -0.20 -0.04 1.67 1.13 3m7pA1 ARG 379 HG3 -0.22 0.12 -0.25 -0.04 1.67 1.29 3m7pA1 ARG 379 HD2 -0.29 -0.00 -0.12 -0.04 3.22 2.77 3m7pA1 ARG 379 HD3 0.29 0.24 -0.03 -0.04 3.22 3.68 3m7pA1 GLN 380 H -0.04 0.19 0.18 -0.55 8.47 8.25 3m7pA1 GLN 380 HA -0.03 0.17 0.55 -0.75 4.36 4.30 3m7pA1 GLN 380 HB2 -0.03 0.01 0.02 -0.04 2.15 2.12 3m7pA1 GLN 380 HB3 -0.02 0.04 0.13 -0.04 2.02 2.12 3m7pA1 GLN 380 HG2 -0.02 0.01 0.09 -0.04 2.40 2.43 3m7pA1 GLN 380 HG3 -0.01 0.01 0.03 -0.04 2.39 2.39 3m7pA1 GLN 380 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 3m7pA1 GLN 380 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 3m7pA1 ASP 381 H -0.06 0.01 -0.18 -0.55 8.40 7.62 3m7pA1 ASP 381 HA -0.13 0.24 0.67 -0.75 4.63 4.66 3m7pA1 ASP 381 HB2 -0.35 0.05 0.11 -0.04 2.71 2.48 3m7pA1 ASP 381 HB3 -0.08 0.03 0.01 -0.04 2.70 2.62 3m7pA1 GLY 382 H -0.07 0.16 -0.28 -0.55 8.43 7.69 3m7pA1 GLY 382 HA2 -0.03 0.04 0.20 -0.51 4.01 3.71 3m7pA1 GLY 382 HA3 -0.10 0.11 0.32 -0.51 4.01 3.82 3m7pA1 HIS 383 H -0.07 -0.06 -0.38 -0.55 8.41 7.36 3m7pA1 HIS 383 HA 0.06 0.13 0.56 -0.75 4.63 4.62 3m7pA1 HIS 383 HB2 0.04 -0.08 -0.02 -0.04 3.26 3.16 3m7pA1 HIS 383 HB3 -0.11 0.08 -0.05 -0.04 3.20 3.09 3m7pA1 HIS 383 HD2 -0.22 -0.07 -0.04 -0.04 6.97 6.59 3m7pA1 HIS 383 HE1 -0.06 -0.00 -0.03 -0.04 7.75 7.62 3m7pA1 LEU 384 H 0.23 0.14 0.15 -0.55 8.37 8.35 3m7pA1 LEU 384 HA 0.11 0.23 0.37 -0.75 4.35 4.31 3m7pA1 LEU 384 HB2 0.14 0.01 0.11 -0.04 1.64 1.86 3m7pA1 LEU 384 HB3 0.05 -0.00 -0.08 -0.04 1.64 1.57 3m7pA1 LEU 384 HG 0.08 0.03 -0.07 -0.04 1.64 1.64 3m7pA1 LEU 384 HD13 0.06 0.00 -0.09 -0.04 0.93 0.86 3m7pA1 LEU 384 HD23 0.01 -0.01 -0.32 -0.04 0.89 0.52 3m7pA1 TRP 385 H -0.15 0.73 0.45 -0.55 7.97 8.45 3m7pA1 TRP 385 HA -0.13 0.16 0.92 -0.75 4.62 4.82 3m7pA1 TRP 385 HB2 -0.47 0.04 0.08 -0.04 3.23 2.84 3m7pA1 TRP 385 HB3 -0.21 -0.02 -0.16 -0.04 3.23 2.80 3m7pA1 TRP 385 HD1 -0.13 0.18 -0.00 -0.04 7.22 7.23 3m7pA1 TRP 385 HE1 -0.38 0.20 -0.36 -0.04 10.20 9.62 3m7pA1 TRP 385 HE3 -0.48 0.13 -0.30 -0.04 7.59 6.90 3m7pA1 TRP 385 HZ2 -1.51 0.05 -0.10 -0.04 7.44 5.83 3m7pA1 TRP 385 HZ3 -0.85 -0.02 -0.25 -0.04 7.13 5.97 3m7pA1 TRP 385 HH2 -1.34 -0.08 -0.11 -0.04 7.19 5.62 3m7pA1 CYS 386 H -0.01 0.65 0.31 -0.55 8.50 8.91 3m7pA1 CYS 386 HA -1.22 0.06 0.59 -0.75 4.58 3.25 3m7pA1 CYS 386 HB2 -0.38 0.10 -0.05 -0.04 2.97 2.60 3m7pA1 CYS 386 HB3 -0.21 -0.02 -0.26 -0.04 2.97 2.44 3m7pA1 SER 387 H -2.15 0.18 0.14 -0.55 8.46 6.08 3m7pA1 SER 387 HA 0.09 0.17 0.78 -0.75 4.49 4.77 3m7pA1 SER 387 HB2 -0.07 -0.08 0.10 -0.04 3.95 3.86 3m7pA1 SER 387 HB3 -0.54 0.10 0.18 -0.04 3.93 3.62 3m7pA1 THR 388 H 0.03 0.51 0.14 -0.55 8.28 8.40 3m7pA1 THR 388 HA -0.05 0.30 0.68 -0.75 4.39 4.57 3m7pA1 THR 388 HB -0.03 0.05 -0.02 -0.04 4.32 4.27 3m7pA1 THR 388 HG23 -0.06 0.02 -0.37 -0.04 1.22 0.76 3m7pA1 THR 389 H 0.03 0.10 -0.12 -0.55 8.28 7.74 3m7pA1 THR 389 HA 0.02 0.21 0.66 -0.75 4.39 4.54 3m7pA1 THR 389 HB 0.03 -0.07 0.13 -0.04 4.32 4.36 3m7pA1 THR 389 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.07 3m7pA1 SER 390 H 0.05 0.14 0.12 -0.55 8.46 8.22 3m7pA1 SER 390 HA 0.12 0.27 0.56 -0.75 4.49 4.69 3m7pA1 SER 390 HB2 0.06 0.00 0.05 -0.04 3.95 4.02 3m7pA1 SER 390 HB3 0.05 0.11 0.12 -0.04 3.93 4.16 3m7pA1 ASN 391 H 0.08 0.09 -0.10 -0.55 8.53 8.05 3m7pA1 ASN 391 HA 0.18 0.21 1.11 -0.75 4.76 5.51 3m7pA1 ASN 391 HB2 0.07 0.08 -0.02 -0.04 2.88 2.97 3m7pA1 ASN 391 HB3 0.06 -0.03 0.13 -0.04 2.79 2.91 3m7pA1 ASN 391 HD21 0.05 0.03 -0.03 -0.04 7.03 7.04 3m7pA1 ASN 391 HD22 0.04 0.06 -0.02 -0.04 7.74 7.79 3m7pA1 TYR 392 H 0.39 0.60 0.24 -0.55 8.29 8.96 3m7pA1 TYR 392 HA 0.14 0.02 0.54 -0.75 4.56 4.50 3m7pA1 TYR 392 HB2 0.36 0.10 0.16 -0.04 3.06 3.64 3m7pA1 TYR 392 HB3 0.45 -0.04 0.28 -0.04 2.98 3.63 3m7pA1 TYR 392 HD2 0.30 -0.00 -0.13 -0.04 7.15 7.28 3m7pA1 TYR 392 HE2 0.02 0.01 -0.28 -0.04 6.85 6.56 3m7pA1 GLU 393 H 0.28 0.08 0.00 -0.55 8.60 8.42 3m7pA1 GLU 393 HA 0.09 0.12 0.38 -0.75 4.29 4.12 3m7pA1 GLU 393 HB2 0.12 -0.10 0.10 -0.04 2.09 2.18 3m7pA1 GLU 393 HB3 0.05 0.09 -0.02 -0.04 1.99 2.08 3m7pA1 GLU 393 HG2 0.05 -0.00 0.04 -0.04 2.34 2.38 3m7pA1 GLU 393 HG3 0.06 0.11 0.07 -0.04 2.34 2.53 3m7pA1 GLN 394 H 0.04 -0.05 -0.46 -0.55 8.47 7.45 3m7pA1 GLN 394 HA -0.01 0.13 0.49 -0.75 4.36 4.21 3m7pA1 GLN 394 HB2 0.02 -0.03 0.02 -0.04 2.15 2.11 3m7pA1 GLN 394 HB3 0.02 -0.04 0.10 -0.04 2.02 2.07 3m7pA1 GLN 394 HG2 -0.01 0.03 -0.17 -0.04 2.40 2.21 3m7pA1 GLN 394 HG3 -0.01 0.03 -0.05 -0.04 2.39 2.33 3m7pA1 GLN 394 HE21 0.01 0.00 -0.01 -0.04 6.97 6.92 3m7pA1 GLN 394 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 3m7pA1 ASP 395 H -0.03 0.38 0.10 -0.55 8.40 8.31 3m7pA1 ASP 395 HA -0.06 0.14 0.51 -0.75 4.63 4.47 3m7pA1 ASP 395 HB2 -0.03 -0.04 0.09 -0.04 2.71 2.69 3m7pA1 ASP 395 HB3 -0.04 0.02 0.09 -0.04 2.70 2.73 3m7pA1 GLN 396 H -0.32 0.56 0.01 -0.55 8.47 8.17 3m7pA1 GLN 396 HA -1.19 0.01 0.27 -0.75 4.36 2.69 3m7pA1 GLN 396 HB2 -0.16 0.12 -0.10 -0.04 2.15 1.96 3m7pA1 GLN 396 HB3 -0.23 -0.09 0.16 -0.04 2.02 1.81 3m7pA1 GLN 396 HG2 -0.21 0.15 -0.30 -0.04 2.40 2.00 3m7pA1 GLN 396 HG3 -0.12 -0.03 -0.08 -0.04 2.39 2.13 3m7pA1 GLN 396 HE21 0.04 -0.16 -0.09 -0.04 6.97 6.71 3m7pA1 GLN 396 HE22 -0.25 0.25 -0.01 -0.04 7.69 7.64 3m7pA1 LYS 397 H -0.10 0.01 -0.29 -0.55 8.42 7.48 3m7pA1 LYS 397 HA -0.02 0.17 0.83 -0.75 4.32 4.54 3m7pA1 LYS 397 HB2 -0.02 -0.10 -0.01 -0.04 1.87 1.70 3m7pA1 LYS 397 HB3 -0.05 0.02 -0.04 -0.04 1.79 1.68 3m7pA1 LYS 397 HG2 -0.07 0.15 -0.24 -0.04 1.46 1.27 3m7pA1 LYS 397 HG3 -0.05 -0.01 -0.06 -0.04 1.46 1.30 3m7pA1 LYS 397 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 3m7pA1 LYS 397 HD3 -0.07 -0.04 -0.05 -0.04 1.68 1.48 3m7pA1 LYS 397 HE2 -0.08 0.16 -0.02 -0.04 2.99 3.01 3m7pA1 LYS 397 HE3 -0.09 -0.08 -0.10 -0.04 2.99 2.67 3m7pA1 TYR 398 H -0.21 0.18 0.20 -0.55 8.29 7.91 3m7pA1 TYR 398 HA -0.02 0.14 0.90 -0.75 4.56 4.83 3m7pA1 TYR 398 HB2 0.07 0.20 0.06 -0.04 3.06 3.34 3m7pA1 TYR 398 HB3 0.17 -0.03 -0.31 -0.04 2.98 2.77 3m7pA1 TYR 398 HD2 -0.34 0.15 -0.21 -0.04 7.15 6.71 3m7pA1 TYR 398 HE2 -0.56 0.05 -0.02 -0.04 6.85 6.28 3m7pA1 SER 399 H -0.01 0.62 0.26 -0.55 8.46 8.78 3m7pA1 SER 399 HA -0.31 0.16 0.63 -0.75 4.49 4.21 3m7pA1 SER 399 HB2 -0.08 0.01 -0.14 -0.04 3.95 3.70 3m7pA1 SER 399 HB3 -0.09 0.02 0.01 -0.04 3.93 3.83 3m7pA1 PHE 400 H -0.23 0.72 0.25 -0.55 8.34 8.53 3m7pA1 PHE 400 HA -0.01 0.16 0.97 -0.75 4.62 4.98 3m7pA1 PHE 400 HB2 -1.31 0.02 0.04 -0.04 3.15 1.85 3m7pA1 PHE 400 HB3 -0.43 0.09 0.09 -0.04 3.06 2.77 3m7pA1 PHE 400 HD2 -0.13 0.10 -0.14 -0.04 7.28 7.08 3m7pA1 PHE 400 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.27 3m7pA1 PHE 400 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 3m7pA1 CYS 401 H 0.21 0.62 0.20 -0.55 8.50 8.98 3m7pA1 CYS 401 HA 0.14 0.17 0.80 -0.75 4.58 4.93 3m7pA1 CYS 401 HB2 0.10 -0.06 -0.09 -0.04 2.97 2.88 3m7pA1 CYS 401 HB3 0.08 0.09 0.03 -0.04 2.97 3.13 3m7pA1 THR 402 H 0.13 0.25 0.22 -0.55 8.28 8.34 3m7pA1 THR 402 HA 0.09 0.15 0.75 -0.75 4.39 4.63 3m7pA1 THR 402 HB -0.05 -0.09 0.13 -0.04 4.32 4.28 3m7pA1 THR 402 HG23 0.08 0.02 -0.18 -0.04 1.22 1.10 3m7pA1 ASP 403 H -0.04 0.16 0.13 -0.55 8.40 8.10 3m7pA1 ASP 403 HA 0.04 0.10 0.33 -0.75 4.63 4.35 3m7pA1 ASP 403 HB2 -0.12 -0.00 0.06 -0.04 2.71 2.61 3m7pA1 ASP 403 HB3 0.03 0.04 0.09 -0.04 2.70 2.82 3m7pA1 HIS 404 H 0.07 -0.00 -0.55 -0.55 8.41 7.37 3m7pA1 HIS 404 HA -0.01 0.17 0.70 -0.75 4.63 4.74 3m7pA1 HIS 404 HB2 -0.01 -0.03 0.04 -0.04 3.26 3.22 3m7pA1 HIS 404 HB3 -0.02 0.05 0.12 -0.04 3.20 3.30 3m7pA1 HIS 404 HD2 -0.06 0.12 -0.39 -0.04 6.97 6.60 3m7pA1 HIS 404 HE1 -0.14 -0.09 -0.09 -0.04 7.75 7.38 3m7pA1 THR 405 H 0.11 0.39 -0.16 -0.55 8.28 8.07 3m7pA1 THR 405 HA 0.08 0.32 0.56 -0.75 4.39 4.59 3m7pA1 THR 405 HB 0.07 -0.04 0.18 -0.04 4.32 4.49 3m7pA1 THR 405 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 3m7pA1 VAL 406 H 0.08 0.73 -0.04 -0.55 8.24 8.46 3m7pA1 VAL 406 HA 0.07 0.05 0.45 -0.75 4.13 3.94 3m7pA1 VAL 406 HB 0.07 0.06 -0.31 -0.04 2.12 1.90 3m7pA1 VAL 406 HG13 0.08 -0.02 -0.26 -0.04 0.97 0.73 3m7pA1 VAL 406 HG23 0.06 0.02 -0.02 -0.04 0.95 0.97 3m7pA1 LEU 407 H 0.06 0.24 0.11 -0.55 8.37 8.23 3m7pA1 LEU 407 HA 0.06 0.20 0.89 -0.75 4.35 4.75 3m7pA1 LEU 407 HB2 0.04 -0.02 0.07 -0.04 1.64 1.69 3m7pA1 LEU 407 HB3 0.02 0.00 -0.04 -0.04 1.64 1.58 3m7pA1 LEU 407 HG 0.04 -0.07 -0.23 -0.04 1.64 1.33 3m7pA1 LEU 407 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 3m7pA1 LEU 407 HD23 0.01 0.07 0.04 -0.04 0.89 0.97 3m7pA1 VAL 408 H 0.07 0.19 0.03 -0.55 8.24 7.99 3m7pA1 VAL 408 HA 0.06 0.22 1.07 -0.75 4.13 4.73 3m7pA1 VAL 408 HB 0.09 0.06 -0.06 -0.04 2.12 2.18 3m7pA1 VAL 408 HG13 0.23 -0.01 -0.08 -0.04 0.97 1.06 3m7pA1 VAL 408 HG23 0.08 0.01 -0.22 -0.04 0.95 0.78 3m7pA1 GLN 409 H 0.04 0.21 0.05 -0.55 8.47 8.22 3m7pA1 GLN 409 HA 0.03 0.09 0.48 -0.75 4.36 4.21 3m7pA1 GLN 409 HB2 0.04 -0.06 0.05 -0.04 2.15 2.14 3m7pA1 GLN 409 HB3 0.04 -0.04 0.15 -0.04 2.02 2.13 3m7pA1 GLN 409 HG2 0.05 0.03 -0.04 -0.04 2.40 2.40 3m7pA1 GLN 409 HG3 0.06 0.27 0.06 -0.04 2.39 2.74 3m7pA1 GLN 409 HE21 0.09 -0.01 0.08 -0.04 6.97 7.08 3m7pA1 GLN 409 HE22 0.10 0.16 0.11 -0.04 7.69 8.02 3m7pA1 THR 410 H 0.02 0.55 -0.00 -0.55 8.28 8.30 3m7pA1 THR 410 HA 0.05 0.20 0.47 -0.75 4.39 4.36 3m7pA1 THR 410 HB -0.01 -0.15 -0.13 -0.04 4.32 3.99 3m7pA1 THR 410 HG23 -0.03 0.01 -0.29 -0.04 1.22 0.87 3m7pA1 ARG 411 H 0.09 0.58 0.34 -0.55 8.46 8.92 3m7pA1 ARG 411 HA 0.04 0.09 0.67 -0.75 4.34 4.39 3m7pA1 ARG 411 HB2 0.09 0.01 0.03 -0.04 1.90 2.00 3m7pA1 ARG 411 HB3 0.06 -0.08 0.09 -0.04 1.80 1.83 3m7pA1 ARG 411 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 3m7pA1 ARG 411 HG3 0.05 0.17 -0.42 -0.04 1.67 1.42 3m7pA1 ARG 411 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 3m7pA1 ARG 411 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.13 3m7pA1 GLY 412 H 0.04 0.12 0.14 -0.55 8.43 8.19 3m7pA1 GLY 412 HA2 0.06 0.08 0.36 -0.51 4.01 4.00 3m7pA1 GLY 412 HA3 0.24 0.01 0.42 -0.51 4.01 4.18 3m7pA1 GLY 413 H 0.17 0.07 0.18 -0.55 8.43 8.30 3m7pA1 GLY 413 HA2 -0.48 0.03 0.35 -0.51 4.01 3.40 3m7pA1 GLY 413 HA3 -0.78 0.09 0.48 -0.51 4.01 3.30 3m7pA1 ASN 414 H -1.07 0.26 0.30 -0.55 8.53 7.47 3m7pA1 ASN 414 HA -0.22 0.09 0.53 -0.75 4.76 4.40 3m7pA1 ASN 414 HB2 -0.45 -0.18 0.34 -0.04 2.88 2.55 3m7pA1 ASN 414 HB3 -0.16 0.05 0.01 -0.04 2.79 2.66 3m7pA1 ASN 414 HD21 0.02 0.03 0.06 -0.04 7.03 7.10 3m7pA1 ASN 414 HD22 -0.10 -0.02 0.08 -0.04 7.74 7.67 3m7pA1 SER 415 H -0.29 0.27 0.04 -0.55 8.46 7.93 3m7pA1 SER 415 HA -0.10 0.29 0.75 -0.75 4.49 4.68 3m7pA1 SER 415 HB2 -0.09 0.02 -0.06 -0.04 3.95 3.78 3m7pA1 SER 415 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 3m7pA1 ASN 416 H -0.12 0.21 -0.25 -0.55 8.53 7.82 3m7pA1 ASN 416 HA -0.09 0.01 0.25 -0.75 4.76 4.17 3m7pA1 ASN 416 HB2 -0.37 0.11 -0.16 -0.04 2.88 2.43 3m7pA1 ASN 416 HB3 -0.26 -0.05 0.17 -0.04 2.79 2.60 3m7pA1 ASN 416 HD21 -0.17 0.03 0.01 -0.04 7.03 6.86 3m7pA1 ASN 416 HD22 -0.15 -0.04 0.02 -0.04 7.74 7.53 3m7pA1 GLY 417 H -0.01 0.05 -0.35 -0.55 8.43 7.58 3m7pA1 GLY 417 HA2 0.04 0.33 0.20 -0.51 4.01 4.07 3m7pA1 GLY 417 HA3 0.06 0.04 0.54 -0.51 4.01 4.14 3m7pA1 ALA 418 H 0.10 0.20 -0.30 -0.55 8.40 7.85 3m7pA1 ALA 418 HA 0.13 0.00 0.51 -0.75 4.34 4.23 3m7pA1 ALA 418 HB3 0.13 0.00 0.13 -0.04 1.41 1.63 3m7pA1 LEU 419 H 0.06 0.56 0.33 -0.55 8.37 8.77 3m7pA1 LEU 419 HA -0.01 0.13 0.61 -0.75 4.35 4.33 3m7pA1 LEU 419 HB2 -0.03 -0.01 -0.05 -0.04 1.64 1.51 3m7pA1 LEU 419 HB3 -0.06 0.07 0.01 -0.04 1.64 1.62 3m7pA1 LEU 419 HG 0.02 -0.09 -0.12 -0.04 1.64 1.41 3m7pA1 LEU 419 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.68 3m7pA1 LEU 419 HD23 0.01 -0.01 -0.32 -0.04 0.89 0.53 3m7pA1 CYS 420 H -0.13 0.35 0.22 -0.55 8.50 8.39 3m7pA1 CYS 420 HA -0.26 0.06 0.36 -0.75 4.58 3.98 3m7pA1 CYS 420 HB2 -0.40 -0.09 0.08 -0.04 2.97 2.52 3m7pA1 CYS 420 HB3 -1.34 0.00 -0.21 -0.04 2.97 1.38 3m7pA1 HIS 421 H -0.21 0.65 0.19 -0.55 8.41 8.50 3m7pA1 HIS 421 HA -0.20 0.14 0.79 -0.75 4.63 4.61 3m7pA1 HIS 421 HB2 -0.05 0.15 -0.43 -0.04 3.26 2.89 3m7pA1 HIS 421 HB3 0.01 0.03 -0.41 -0.04 3.20 2.79 3m7pA1 HIS 421 HD2 0.00 0.13 -0.06 -0.04 6.97 7.00 3m7pA1 HIS 421 HE1 0.07 -0.01 -0.16 -0.04 7.75 7.60 3m7pA1 PHE 422 H -0.34 0.23 0.00 -0.55 8.34 7.68 3m7pA1 PHE 422 HA 0.16 0.09 0.80 -0.75 4.62 4.92 3m7pA1 PHE 422 HB2 -0.07 0.01 0.03 -0.04 3.15 3.08 3m7pA1 PHE 422 HB3 -0.03 -0.03 0.03 -0.04 3.06 2.98 3m7pA1 PHE 422 HD2 0.09 0.11 -0.12 -0.04 7.28 7.32 3m7pA1 PHE 422 HE2 0.12 -0.02 -0.23 -0.04 7.38 7.21 3m7pA1 PHE 422 HZ -0.01 -0.06 -0.18 -0.04 7.32 7.03 3m7pA1 PRO 423 HA 0.22 0.31 0.47 -0.51 4.44 4.93 3m7pA1 PRO 423 HB2 0.01 -0.03 -0.12 -0.04 2.28 2.09 3m7pA1 PRO 423 HB3 -0.00 -0.01 -0.12 -0.04 2.02 1.85 3m7pA1 PRO 423 HG2 0.09 -0.00 0.02 -0.04 2.03 2.09 3m7pA1 PRO 423 HG3 0.03 0.00 0.03 -0.04 2.03 2.05 3m7pA1 PRO 423 HD2 0.14 0.07 0.22 -0.04 3.68 4.06 3m7pA1 PRO 423 HD3 0.07 0.09 0.26 -0.04 3.65 4.03 3m7pA1 PHE 424 H -0.00 0.39 0.41 -0.55 8.34 8.58 3m7pA1 PHE 424 HA 0.20 0.27 0.92 -0.75 4.62 5.27 3m7pA1 PHE 424 HB2 0.21 -0.14 0.16 -0.04 3.15 3.34 3m7pA1 PHE 424 HB3 0.17 0.49 0.21 -0.04 3.06 3.88 3m7pA1 PHE 424 HD2 0.26 0.14 -0.06 -0.04 7.28 7.58 3m7pA1 PHE 424 HE2 -0.25 0.06 -0.09 -0.04 7.38 7.05 3m7pA1 PHE 424 HZ -0.86 0.06 0.08 -0.04 7.32 6.57 3m7pA1 LEU 425 H 0.33 0.33 0.28 -0.55 8.37 8.76 3m7pA1 LEU 425 HA 0.17 0.25 0.78 -0.75 4.35 4.80 3m7pA1 LEU 425 HB2 0.14 0.21 0.12 -0.04 1.64 2.07 3m7pA1 LEU 425 HB3 0.20 -0.26 0.28 -0.04 1.64 1.82 3m7pA1 LEU 425 HG 0.08 0.06 -0.07 -0.04 1.64 1.67 3m7pA1 LEU 425 HD13 0.12 -0.04 -0.14 -0.04 0.93 0.83 3m7pA1 LEU 425 HD23 0.06 0.06 -0.38 -0.04 0.89 0.59 3m7pA1 TYR 426 H 0.39 0.98 0.33 -0.55 8.29 9.43 3m7pA1 TYR 426 HA 0.40 -0.03 0.74 -0.75 4.56 4.92 3m7pA1 TYR 426 HB2 0.67 0.01 -0.13 -0.04 3.06 3.56 3m7pA1 TYR 426 HB3 0.35 0.08 0.03 -0.04 2.98 3.40 3m7pA1 TYR 426 HD2 0.30 -0.02 -0.06 -0.04 7.15 7.33 3m7pA1 TYR 426 HE2 0.25 -0.03 -0.16 -0.04 6.85 6.87 3m7pA1 ASN 427 H -0.13 0.17 0.13 -0.55 8.53 8.15 3m7pA1 ASN 427 HA -0.12 0.06 0.33 -0.75 4.76 4.27 3m7pA1 ASN 427 HB2 -0.28 0.11 -0.04 -0.04 2.88 2.63 3m7pA1 ASN 427 HB3 -0.11 0.04 0.24 -0.04 2.79 2.92 3m7pA1 ASN 427 HD21 -0.06 0.01 -0.00 -0.04 7.03 6.93 3m7pA1 ASN 427 HD22 -0.09 0.01 -0.00 -0.04 7.74 7.62 3m7pA1 ASN 428 H 0.07 -0.00 -0.22 -0.55 8.53 7.84 3m7pA1 ASN 428 HA 0.07 -0.04 0.15 -0.75 4.76 4.19 3m7pA1 ASN 428 HB2 0.03 -0.03 -0.22 -0.04 2.88 2.61 3m7pA1 ASN 428 HB3 0.04 0.07 0.14 -0.04 2.79 3.00 3m7pA1 ASN 428 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 3m7pA1 ASN 428 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 3m7pA1 HIS 429 H 0.17 0.41 -0.53 -0.55 8.41 7.92 3m7pA1 HIS 429 HA -0.06 0.12 0.84 -0.75 4.63 4.77 3m7pA1 HIS 429 HB2 -0.07 0.04 -0.04 -0.04 3.26 3.15 3m7pA1 HIS 429 HB3 -0.07 0.09 0.07 -0.04 3.20 3.25 3m7pA1 HIS 429 HD2 -0.12 0.00 0.06 -0.04 6.97 6.86 3m7pA1 HIS 429 HE1 -0.50 -0.04 -0.03 -0.04 7.75 7.14 3m7pA1 ASN 430 H -0.65 0.17 0.14 -0.55 8.53 7.64 3m7pA1 ASN 430 HA -0.15 0.24 0.76 -0.75 4.76 4.86 3m7pA1 ASN 430 HB2 -0.30 -0.03 0.15 -0.04 2.88 2.67 3m7pA1 ASN 430 HB3 -0.19 0.02 -0.08 -0.04 2.79 2.50 3m7pA1 ASN 430 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 3m7pA1 ASN 430 HD22 -0.08 -0.01 -0.01 -0.04 7.74 7.60 3m7pA1 TYR 431 H -0.32 0.66 0.41 -0.55 8.29 8.48 3m7pA1 TYR 431 HA -0.24 0.08 0.82 -0.75 4.56 4.46 3m7pA1 TYR 431 HB2 -2.01 -0.01 0.26 -0.04 3.06 1.26 3m7pA1 TYR 431 HB3 -0.53 0.21 0.14 -0.04 2.98 2.75 3m7pA1 TYR 431 HD2 -0.14 0.07 0.04 -0.04 7.15 7.08 3m7pA1 TYR 431 HE2 0.17 0.10 0.01 -0.04 6.85 7.10 3m7pA1 THR 432 H -0.13 0.18 0.19 -0.55 8.28 7.97 3m7pA1 THR 432 HA -0.11 0.10 0.74 -0.75 4.39 4.37 3m7pA1 THR 432 HB -0.09 0.03 0.15 -0.04 4.32 4.37 3m7pA1 THR 432 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.06 3m7pA1 ASP 433 H -0.23 0.23 -0.08 -0.55 8.40 7.78 3m7pA1 ASP 433 HA -1.20 0.11 0.36 -0.75 4.63 3.14 3m7pA1 ASP 433 HB2 -0.34 0.04 -0.21 -0.04 2.71 2.16 3m7pA1 ASP 433 HB3 -0.11 0.04 -0.05 -0.04 2.70 2.54 3m7pA1 CYS 434 H -0.04 0.10 0.07 -0.55 8.50 8.08 3m7pA1 CYS 434 HA 0.00 0.18 0.57 -0.75 4.58 4.58 3m7pA1 CYS 434 HB2 0.01 -0.03 0.02 -0.04 2.97 2.93 3m7pA1 CYS 434 HB3 -0.04 0.02 -0.01 -0.04 2.97 2.90 3m7pA1 THR 435 H -0.56 0.62 0.42 -0.55 8.28 8.21 3m7pA1 THR 435 HA -0.11 0.15 0.93 -0.75 4.39 4.60 3m7pA1 THR 435 HB -0.26 0.11 -0.11 -0.04 4.32 4.01 3m7pA1 THR 435 HG23 -1.12 0.04 -0.05 -0.04 1.22 0.05 3m7pA1 SER 436 H -0.00 0.05 0.19 -0.55 8.46 8.16 3m7pA1 SER 436 HA 0.15 0.39 0.53 -0.75 4.49 4.81 3m7pA1 SER 436 HB2 0.06 -0.07 0.09 -0.04 3.95 3.99 3m7pA1 SER 436 HB3 0.09 -0.03 -0.06 -0.04 3.93 3.88 3m7pA1 GLU 437 H 0.08 -0.09 0.08 -0.55 8.60 8.13 3m7pA1 GLU 437 HA 0.19 0.01 0.34 -0.75 4.29 4.08 3m7pA1 GLU 437 HB2 0.16 0.02 0.01 -0.04 2.09 2.24 3m7pA1 GLU 437 HB3 0.36 0.02 0.01 -0.04 1.99 2.34 3m7pA1 GLU 437 HG2 0.16 -0.07 0.11 -0.04 2.34 2.50 3m7pA1 GLU 437 HG3 0.30 0.06 0.03 -0.04 2.34 2.69 3m7pA1 GLY 438 H 0.24 0.11 0.13 -0.55 8.43 8.36 3m7pA1 GLY 438 HA2 0.20 -0.01 0.30 -0.51 4.01 4.00 3m7pA1 GLY 438 HA3 0.29 0.07 0.39 -0.51 4.01 4.25 3m7pA1 ARG 439 H 0.14 0.25 -0.23 -0.55 8.46 8.06 3m7pA1 ARG 439 HA -0.01 0.10 0.91 -0.75 4.34 4.59 3m7pA1 ARG 439 HB2 0.17 0.40 -0.02 -0.04 1.90 2.41 3m7pA1 ARG 439 HB3 0.06 -0.26 -0.05 -0.04 1.80 1.50 3m7pA1 ARG 439 HG2 -0.20 0.00 -0.05 -0.04 1.67 1.37 3m7pA1 ARG 439 HG3 -0.23 0.11 -0.40 -0.04 1.67 1.11 3m7pA1 ARG 439 HD2 -0.39 -0.02 -0.14 -0.04 3.22 2.63 3m7pA1 ARG 439 HD3 0.26 0.27 -0.11 -0.04 3.22 3.61 3m7pA1 ARG 440 H 0.01 0.16 0.14 -0.55 8.46 8.22 3m7pA1 ARG 440 HA 0.03 0.14 0.50 -0.75 4.34 4.25 3m7pA1 ARG 440 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 3m7pA1 ARG 440 HB3 0.01 -0.03 0.14 -0.04 1.80 1.88 3m7pA1 ARG 440 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 3m7pA1 ARG 440 HG3 0.02 0.03 -0.03 -0.04 1.67 1.64 3m7pA1 ARG 440 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 3m7pA1 ARG 440 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 3m7pA1 ASP 441 H 0.02 0.06 0.03 -0.55 8.40 7.95 3m7pA1 ASP 441 HA 0.01 0.13 0.38 -0.75 4.63 4.40 3m7pA1 ASP 441 HB2 -0.01 0.05 0.11 -0.04 2.71 2.83 3m7pA1 ASP 441 HB3 -0.01 0.01 0.10 -0.04 2.70 2.77 3m7pA1 ASN 442 H 0.06 0.12 -0.85 -0.55 8.53 7.31 3m7pA1 ASN 442 HA 0.09 0.16 0.17 -0.75 4.76 4.44 3m7pA1 ASN 442 HB2 0.04 0.05 -0.30 -0.04 2.88 2.63 3m7pA1 ASN 442 HB3 0.05 -0.04 0.14 -0.04 2.79 2.90 3m7pA1 ASN 442 HD21 0.05 -0.07 0.01 -0.04 7.03 6.97 3m7pA1 ASN 442 HD22 0.04 0.11 -0.05 -0.04 7.74 7.80 3m7pA1 MET 443 H 0.09 -0.10 -0.46 -0.55 8.47 7.45 3m7pA1 MET 443 HA 0.08 0.06 0.37 -0.75 4.52 4.28 3m7pA1 MET 443 HB2 0.10 -0.08 -0.02 -0.04 2.15 2.10 3m7pA1 MET 443 HB3 0.07 0.07 -0.07 -0.04 2.03 2.05 3m7pA1 MET 443 HG2 -0.03 0.06 -0.04 -0.04 2.63 2.58 3m7pA1 MET 443 HG3 -0.05 -0.05 -0.07 -0.04 2.56 2.35 3m7pA1 MET 443 HE3 -0.30 -0.01 -0.03 -0.04 2.10 1.72 3m7pA1 LYS 444 H 0.15 0.10 0.15 -0.55 8.42 8.26 3m7pA1 LYS 444 HA 0.11 0.48 0.81 -0.75 4.32 4.96 3m7pA1 LYS 444 HB2 0.09 0.01 0.14 -0.04 1.87 2.08 3m7pA1 LYS 444 HB3 0.04 -0.05 -0.02 -0.04 1.79 1.73 3m7pA1 LYS 444 HG2 0.03 0.02 -0.43 -0.04 1.46 1.05 3m7pA1 LYS 444 HG3 0.06 0.04 -0.09 -0.04 1.46 1.44 3m7pA1 LYS 444 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 3m7pA1 LYS 444 HD3 0.02 -0.01 -0.13 -0.04 1.68 1.52 3m7pA1 LYS 444 HE2 -0.00 -0.09 -0.27 -0.04 2.99 2.59 3m7pA1 LYS 444 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.86 3m7pA1 TRP 445 H -0.25 0.58 0.39 -0.55 7.97 8.13 3m7pA1 TRP 445 HA -0.03 0.13 0.87 -0.75 4.62 4.83 3m7pA1 TRP 445 HB2 -0.30 -0.01 0.08 -0.04 3.23 2.96 3m7pA1 TRP 445 HB3 -0.12 -0.04 -0.15 -0.04 3.23 2.88 3m7pA1 TRP 445 HD1 -0.02 0.26 -0.06 -0.04 7.22 7.36 3m7pA1 TRP 445 HE1 -0.19 0.37 -0.32 -0.04 10.20 10.01 3m7pA1 TRP 445 HE3 -0.65 0.06 -0.31 -0.04 7.59 6.64 3m7pA1 TRP 445 HZ2 -0.95 0.04 -0.19 -0.04 7.44 6.30 3m7pA1 TRP 445 HZ3 -1.25 -0.05 -0.21 -0.04 7.13 5.58 3m7pA1 TRP 445 HH2 -1.42 -0.09 -0.13 -0.04 7.19 5.52 3m7pA1 CYS 446 H 0.02 0.53 0.34 -0.55 8.50 8.84 3m7pA1 CYS 446 HA -1.33 0.05 0.60 -0.75 4.58 3.16 3m7pA1 CYS 446 HB2 -0.36 0.11 -0.03 -0.04 2.97 2.65 3m7pA1 CYS 446 HB3 -0.02 -0.01 -0.18 -0.04 2.97 2.71 3m7pA1 GLY 447 H -2.67 0.14 0.17 -0.55 8.43 5.53 3m7pA1 GLY 447 HA2 -0.04 0.27 0.83 -0.51 4.01 4.57 3m7pA1 GLY 447 HA3 -0.13 -0.03 0.41 -0.51 4.01 3.75 3m7pA1 THR 448 H 0.05 0.49 0.06 -0.55 8.28 8.34 3m7pA1 THR 448 HA -0.02 0.17 0.77 -0.75 4.39 4.56 3m7pA1 THR 448 HB 0.03 0.08 0.09 -0.04 4.32 4.47 3m7pA1 THR 448 HG23 -0.06 0.01 -0.32 -0.04 1.22 0.82 3m7pA1 THR 449 H 0.08 0.09 -0.20 -0.55 8.28 7.70 3m7pA1 THR 449 HA -0.14 0.30 0.56 -0.75 4.39 4.35 3m7pA1 THR 449 HB -0.05 -0.02 0.10 -0.04 4.32 4.31 3m7pA1 THR 449 HG23 0.04 0.03 -0.23 -0.04 1.22 1.01 3m7pA1 GLN 450 H -0.35 0.18 0.10 -0.55 8.47 7.86 3m7pA1 GLN 450 HA -0.02 0.36 0.47 -0.75 4.36 4.42 3m7pA1 GLN 450 HB2 -0.26 0.05 0.12 -0.04 2.15 2.03 3m7pA1 GLN 450 HB3 -0.04 -0.06 0.05 -0.04 2.02 1.93 3m7pA1 GLN 450 HG2 0.14 0.20 0.06 -0.04 2.40 2.76 3m7pA1 GLN 450 HG3 0.07 0.01 0.01 -0.04 2.39 2.43 3m7pA1 GLN 450 HE21 0.07 -0.07 -0.09 -0.04 6.97 6.85 3m7pA1 GLN 450 HE22 0.11 0.08 -0.05 -0.04 7.69 7.79 3m7pA1 ASN 451 H 0.05 0.16 -0.15 -0.55 8.53 8.04 3m7pA1 ASN 451 HA 0.19 0.09 1.08 -0.75 4.76 5.37 3m7pA1 ASN 451 HB2 0.07 0.08 -0.05 -0.04 2.88 2.94 3m7pA1 ASN 451 HB3 0.07 0.01 0.17 -0.04 2.79 2.99 3m7pA1 ASN 451 HD21 0.07 0.02 -0.02 -0.04 7.03 7.06 3m7pA1 ASN 451 HD22 0.06 0.07 -0.01 -0.04 7.74 7.82 3m7pA1 TYR 452 H 0.43 0.42 0.25 -0.55 8.29 8.84 3m7pA1 TYR 452 HA 0.15 0.02 0.58 -0.75 4.56 4.56 3m7pA1 TYR 452 HB2 0.30 -0.00 0.07 -0.04 3.06 3.39 3m7pA1 TYR 452 HB3 0.49 0.15 0.09 -0.04 2.98 3.67 3m7pA1 TYR 452 HD2 0.30 0.03 -0.18 -0.04 7.15 7.27 3m7pA1 TYR 452 HE2 -0.08 0.06 -0.28 -0.04 6.85 6.50 3m7pA1 ASP 453 H 0.28 0.29 0.11 -0.55 8.40 8.54 3m7pA1 ASP 453 HA 0.06 0.08 0.41 -0.75 4.63 4.42 3m7pA1 ASP 453 HB2 0.13 -0.04 0.08 -0.04 2.71 2.83 3m7pA1 ASP 453 HB3 0.07 0.10 0.03 -0.04 2.70 2.85 3m7pA1 ALA 454 H 0.05 -0.07 -0.36 -0.55 8.40 7.47 3m7pA1 ALA 454 HA -0.00 0.14 0.47 -0.75 4.34 4.19 3m7pA1 ALA 454 HB3 0.04 -0.01 0.01 -0.04 1.41 1.40 3m7pA1 ASP 455 H 0.01 0.38 0.05 -0.55 8.40 8.30 3m7pA1 ASP 455 HA -0.03 0.29 0.55 -0.75 4.63 4.68 3m7pA1 ASP 455 HB2 0.04 -0.14 0.06 -0.04 2.71 2.64 3m7pA1 ASP 455 HB3 0.00 0.18 -0.02 -0.04 2.70 2.82 3m7pA1 GLN 456 H -0.24 0.38 -0.07 -0.55 8.47 7.99 3m7pA1 GLN 456 HA -0.87 0.03 0.28 -0.75 4.36 3.04 3m7pA1 GLN 456 HB2 -0.09 0.23 -0.10 -0.04 2.15 2.15 3m7pA1 GLN 456 HB3 -0.09 -0.12 0.20 -0.04 2.02 1.97 3m7pA1 GLN 456 HG2 -0.20 0.13 -0.22 -0.04 2.40 2.07 3m7pA1 GLN 456 HG3 -0.12 -0.04 -0.04 -0.04 2.39 2.14 3m7pA1 GLN 456 HE21 -0.18 -0.08 -0.00 -0.04 6.97 6.67 3m7pA1 GLN 456 HE22 -0.13 -0.01 0.03 -0.04 7.69 7.54 3m7pA1 LYS 457 H 0.14 -0.00 -0.28 -0.55 8.42 7.73 3m7pA1 LYS 457 HA 0.10 0.16 0.78 -0.75 4.32 4.60 3m7pA1 LYS 457 HB2 0.09 -0.16 0.02 -0.04 1.87 1.77 3m7pA1 LYS 457 HB3 0.03 0.01 -0.03 -0.04 1.79 1.76 3m7pA1 LYS 457 HG2 0.03 0.28 -0.16 -0.04 1.46 1.56 3m7pA1 LYS 457 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.40 3m7pA1 LYS 457 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.53 3m7pA1 LYS 457 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 3m7pA1 LYS 457 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 3m7pA1 LYS 457 HE3 -0.03 -0.16 0.02 -0.04 2.99 2.77 3m7pA1 PHE 458 H -0.19 0.22 0.30 -0.55 8.34 8.12 3m7pA1 PHE 458 HA -0.09 0.20 0.88 -0.75 4.62 4.86 3m7pA1 PHE 458 HB2 -0.15 0.08 0.06 -0.04 3.15 3.10 3m7pA1 PHE 458 HB3 -0.22 -0.01 -0.34 -0.04 3.06 2.45 3m7pA1 PHE 458 HD2 -0.27 0.12 -0.17 -0.04 7.28 6.93 3m7pA1 PHE 458 HE2 -0.36 0.05 -0.02 -0.04 7.38 7.00 3m7pA1 PHE 458 HZ -0.11 0.02 -0.01 -0.04 7.32 7.18 3m7pA1 GLY 459 H -0.02 0.55 0.33 -0.55 8.43 8.74 3m7pA1 GLY 459 HA2 -0.45 0.05 0.44 -0.51 4.01 3.54 3m7pA1 GLY 459 HA3 -0.17 0.08 0.21 -0.51 4.01 3.63 3m7pA1 PHE 460 H 0.03 0.75 0.24 -0.55 8.34 8.80 3m7pA1 PHE 460 HA 0.17 0.15 1.00 -0.75 4.62 5.18 3m7pA1 PHE 460 HB2 0.06 0.02 0.05 -0.04 3.15 3.24 3m7pA1 PHE 460 HB3 0.09 0.09 -0.00 -0.04 3.06 3.20 3m7pA1 PHE 460 HD2 0.13 0.13 -0.10 -0.04 7.28 7.40 3m7pA1 PHE 460 HE2 0.09 -0.05 -0.07 -0.04 7.38 7.32 3m7pA1 PHE 460 HZ 0.11 -0.00 -0.05 -0.04 7.32 7.33 3m7pA1 CYS 461 H 0.22 0.47 0.12 -0.55 8.50 8.77 3m7pA1 CYS 461 HA 0.10 0.19 0.57 -0.75 4.58 4.68 3m7pA1 CYS 461 HB2 0.09 -0.04 0.03 -0.04 2.97 3.01 3m7pA1 CYS 461 HB3 0.09 0.05 -0.07 -0.04 2.97 3.00 3m7pA1 PRO 462 HA 0.06 0.04 0.59 -0.51 4.44 4.62 3m7pA1 PRO 462 HB2 0.03 0.10 0.01 -0.04 2.28 2.38 3m7pA1 PRO 462 HB3 0.05 -0.05 0.02 -0.04 2.02 2.00 3m7pA1 PRO 462 HG2 0.04 0.03 -0.06 -0.04 2.03 1.99 3m7pA1 PRO 462 HG3 0.04 0.05 0.00 -0.04 2.03 2.08 3m7pA1 PRO 462 HD2 0.06 0.06 0.14 -0.04 3.68 3.91 3m7pA1 PRO 462 HD3 0.08 0.26 0.29 -0.04 3.65 4.24 3m7pA1 MET 463 H 0.03 0.05 0.12 -0.55 8.47 8.12 3m7pA1 MET 463 HA 0.04 0.02 0.45 -0.75 4.52 4.28 3m7pA1 MET 463 HB2 0.02 -0.04 0.15 -0.04 2.15 2.24 3m7pA1 MET 463 HB3 0.01 0.03 0.03 -0.04 2.03 2.06 3m7pA1 MET 463 HG2 0.04 0.05 0.06 -0.04 2.63 2.74 3m7pA1 MET 463 HG3 0.03 -0.02 0.06 -0.04 2.56 2.59 3m7pA1 MET 463 HE3 0.04 0.03 -0.03 -0.04 2.10 2.10 3m7pA1 ALA 464 H 0.04 0.04 0.14 -0.55 8.40 8.08 3m7pA1 ALA 464 HA 0.02 0.09 0.47 -0.75 4.34 4.16 3m7pA1 ALA 464 HB3 0.05 0.01 0.10 -0.04 1.41 1.52 3m7pA1 ALA 465 H -0.02 0.12 0.18 -0.55 8.40 8.13 3m7pA1 ALA 465 HA -0.23 0.17 0.84 -0.75 4.34 4.37 3m7pA1 ALA 465 HB3 -0.11 0.02 0.07 -0.04 1.41 1.34 3m7pA1 HIS 466 H -0.54 0.34 0.20 -0.55 8.41 7.87 3m7pA1 HIS 466 HA -0.04 0.17 0.53 -0.75 4.63 4.53 3m7pA1 HIS 466 HB2 -0.01 -0.17 0.08 -0.04 3.26 3.13 3m7pA1 HIS 466 HB3 -0.01 0.09 -0.03 -0.04 3.20 3.22 3m7pA1 HIS 466 HD2 0.01 0.19 -0.44 -0.04 6.97 6.69 3m7pA1 HIS 466 HE1 0.01 0.04 -0.03 -0.04 7.75 7.72 3m7pA1 GLU 467 H 0.08 0.14 -0.05 -0.55 8.60 8.23 3m7pA1 GLU 467 HA 0.02 0.08 0.50 -0.75 4.29 4.14 3m7pA1 GLU 467 HB2 0.07 -0.13 -0.04 -0.04 2.09 1.95 3m7pA1 GLU 467 HB3 0.08 0.03 0.03 -0.04 1.99 2.09 3m7pA1 GLU 467 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.31 3m7pA1 GLU 467 HG3 0.03 0.09 -0.00 -0.04 2.34 2.42 3m7pA1 GLU 468 H 0.05 0.14 0.19 -0.55 8.60 8.44 3m7pA1 GLU 468 HA 0.16 0.16 0.72 -0.75 4.29 4.57 3m7pA1 GLU 468 HB2 0.04 0.01 0.07 -0.04 2.09 2.16 3m7pA1 GLU 468 HB3 0.06 -0.02 0.14 -0.04 1.99 2.13 3m7pA1 GLU 468 HG2 -0.01 0.03 0.08 -0.04 2.34 2.40 3m7pA1 GLU 468 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 3m7pA1 ILE 469 H 0.07 0.06 -0.07 -0.55 8.25 7.77 3m7pA1 ILE 469 HA 0.06 0.40 0.98 -0.75 4.18 4.86 3m7pA1 ILE 469 HB 0.04 -0.05 0.01 -0.04 1.89 1.85 3m7pA1 ILE 469 HG12 0.00 0.08 -0.15 -0.04 1.49 1.38 3m7pA1 ILE 469 HG13 0.03 -0.18 -0.19 -0.04 1.21 0.83 3m7pA1 ILE 469 HG23 -0.02 -0.00 -0.27 -0.04 0.93 0.60 3m7pA1 ILE 469 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 3m7pA1 CYS 470 H 0.09 0.63 0.21 -0.55 8.50 8.88 3m7pA1 CYS 470 HA 0.22 0.31 0.85 -0.75 4.58 5.20 3m7pA1 CYS 470 HB2 0.17 -0.08 -0.00 -0.04 2.97 3.01 3m7pA1 CYS 470 HB3 0.22 0.03 -0.14 -0.04 2.97 3.04 3m7pA1 THR 471 H 0.14 0.25 0.12 -0.55 8.28 8.24 3m7pA1 THR 471 HA -0.16 0.23 0.67 -0.75 4.39 4.37 3m7pA1 THR 471 HB 0.06 -0.01 0.05 -0.04 4.32 4.39 3m7pA1 THR 471 HG23 -0.04 0.05 -0.18 -0.04 1.22 1.01 3m7pA1 THR 472 H -0.35 0.62 0.08 -0.55 8.28 8.09 3m7pA1 THR 472 HA -0.64 0.12 0.54 -0.75 4.39 3.66 3m7pA1 THR 472 HB -0.36 -0.22 0.05 -0.04 4.32 3.74 3m7pA1 THR 472 HG23 -0.42 -0.04 0.04 -0.04 1.22 0.76 3m7pA1 ASN 473 H 0.14 0.16 0.10 -0.55 8.53 8.38 3m7pA1 ASN 473 HA 0.08 0.15 0.40 -0.75 4.76 4.63 3m7pA1 ASN 473 HB2 -0.07 -0.06 0.07 -0.04 2.88 2.78 3m7pA1 ASN 473 HB3 -0.08 0.09 0.05 -0.04 2.79 2.81 3m7pA1 ASN 473 HD21 -0.11 0.03 -0.04 -0.04 7.03 6.87 3m7pA1 ASN 473 HD22 -0.04 -0.03 -0.03 -0.04 7.74 7.60 3m7pA1 GLU 474 H -0.14 -0.04 -0.34 -0.55 8.60 7.52 3m7pA1 GLU 474 HA -0.10 0.18 0.41 -0.75 4.29 4.03 3m7pA1 GLU 474 HB2 -0.12 -0.06 -0.06 -0.04 2.09 1.81 3m7pA1 GLU 474 HB3 -0.03 0.08 0.10 -0.04 1.99 2.11 3m7pA1 GLU 474 HG2 -0.08 -0.14 0.01 -0.04 2.34 2.09 3m7pA1 GLU 474 HG3 -0.01 0.04 0.00 -0.04 2.34 2.33 3m7pA1 GLY 475 H -0.09 0.51 -0.62 -0.55 8.43 7.69 3m7pA1 GLY 475 HA2 -0.06 0.09 0.21 -0.51 4.01 3.74 3m7pA1 GLY 475 HA3 -0.06 0.10 0.39 -0.51 4.01 3.93 3m7pA1 VAL 476 H -0.23 -0.07 -0.35 -0.55 8.24 7.03 3m7pA1 VAL 476 HA -0.31 0.15 0.56 -0.75 4.13 3.78 3m7pA1 VAL 476 HB -0.50 -0.10 -0.01 -0.04 2.12 1.46 3m7pA1 VAL 476 HG13 -0.76 0.04 -0.12 -0.04 0.97 0.09 3m7pA1 VAL 476 HG23 -0.22 0.00 -0.09 -0.04 0.95 0.60 3m7pA1 MET 477 H -0.36 0.18 0.21 -0.55 8.47 7.95 3m7pA1 MET 477 HA -0.26 0.23 0.81 -0.75 4.52 4.55 3m7pA1 MET 477 HB2 -0.20 -0.02 0.12 -0.04 2.15 2.00 3m7pA1 MET 477 HB3 -0.13 0.01 -0.04 -0.04 2.03 1.83 3m7pA1 MET 477 HG2 -0.11 -0.01 -0.11 -0.04 2.63 2.35 3m7pA1 MET 477 HG3 -0.15 0.10 0.05 -0.04 2.56 2.52 3m7pA1 MET 477 HE3 -0.08 -0.00 -0.01 -0.04 2.10 1.97 3m7pA1 TYR 478 H -0.13 0.73 0.37 -0.55 8.29 8.71 3m7pA1 TYR 478 HA -0.17 0.14 0.82 -0.75 4.56 4.60 3m7pA1 TYR 478 HB2 -0.35 0.00 0.02 -0.04 3.06 2.69 3m7pA1 TYR 478 HB3 -0.04 0.04 0.05 -0.04 2.98 2.99 3m7pA1 TYR 478 HD2 -0.76 0.03 -0.12 -0.04 7.15 6.26 3m7pA1 TYR 478 HE2 -0.94 -0.02 -0.13 -0.04 6.85 5.72 3m7pA1 ARG 479 H 0.15 0.13 0.18 -0.55 8.46 8.37 3m7pA1 ARG 479 HA 0.08 0.35 0.92 -0.75 4.34 4.94 3m7pA1 ARG 479 HB2 0.08 -0.04 0.02 -0.04 1.90 1.93 3m7pA1 ARG 479 HB3 0.07 0.08 0.09 -0.04 1.80 2.00 3m7pA1 ARG 479 HG2 0.03 0.03 -0.01 -0.04 1.67 1.69 3m7pA1 ARG 479 HG3 0.02 -0.06 -0.06 -0.04 1.67 1.52 3m7pA1 ARG 479 HD2 0.04 -0.02 0.01 -0.04 3.22 3.20 3m7pA1 ARG 479 HD3 0.04 0.05 0.01 -0.04 3.22 3.27 3m7pA1 ILE 480 H 0.09 0.29 0.18 -0.55 8.25 8.27 3m7pA1 ILE 480 HA 0.10 0.07 0.28 -0.75 4.18 3.88 3m7pA1 ILE 480 HB 0.07 -0.02 0.15 -0.04 1.89 2.05 3m7pA1 ILE 480 HG12 0.05 -0.07 -0.31 -0.04 1.49 1.12 3m7pA1 ILE 480 HG13 0.10 0.02 -0.11 -0.04 1.21 1.17 3m7pA1 ILE 480 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.81 3m7pA1 ILE 480 HD13 0.06 0.06 0.04 -0.04 0.88 1.00 3m7pA1 GLY 481 H 0.09 0.73 0.40 -0.55 8.43 9.11 3m7pA1 GLY 481 HA2 0.04 -0.02 0.37 -0.51 4.01 3.89 3m7pA1 GLY 481 HA3 0.05 0.12 0.71 -0.51 4.01 4.38 3m7pA1 ASP 482 H 0.16 0.59 0.05 -0.55 8.40 8.65 3m7pA1 ASP 482 HA 0.13 0.06 0.56 -0.75 4.63 4.63 3m7pA1 ASP 482 HB2 0.30 -0.02 0.16 -0.04 2.71 3.11 3m7pA1 ASP 482 HB3 0.29 0.04 0.06 -0.04 2.70 3.05 3m7pA1 GLN 483 H 0.13 0.19 0.28 -0.55 8.47 8.52 3m7pA1 GLN 483 HA -0.21 0.38 1.08 -0.75 4.36 4.85 3m7pA1 GLN 483 HB2 0.01 -0.07 0.09 -0.04 2.15 2.15 3m7pA1 GLN 483 HB3 -0.10 0.03 0.12 -0.04 2.02 2.03 3m7pA1 GLN 483 HG2 -0.04 0.06 -0.26 -0.04 2.40 2.11 3m7pA1 GLN 483 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 3m7pA1 GLN 483 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 3m7pA1 GLN 483 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.61 3m7pA1 TRP 484 H -0.51 0.54 0.33 -0.55 7.97 7.79 3m7pA1 TRP 484 HA -0.06 0.10 0.54 -0.75 4.62 4.44 3m7pA1 TRP 484 HB2 -0.06 0.02 0.10 -0.04 3.23 3.25 3m7pA1 TRP 484 HB3 -0.27 0.09 -0.15 -0.04 3.23 2.86 3m7pA1 TRP 484 HD1 -0.08 0.29 -0.31 -0.04 7.22 7.08 3m7pA1 TRP 484 HE1 -0.23 -0.10 -0.19 -0.04 10.20 9.64 3m7pA1 TRP 484 HE3 -0.84 -0.05 -0.67 -0.04 7.59 5.98 3m7pA1 TRP 484 HZ2 -0.69 -0.03 -0.24 -0.04 7.44 6.45 3m7pA1 TRP 484 HZ3 -0.40 0.06 -0.21 -0.04 7.13 6.54 3m7pA1 TRP 484 HH2 -0.18 -0.02 -0.29 -0.04 7.19 6.65 3m7pA1 ASP 485 H 0.19 0.16 0.16 -0.55 8.40 8.36 3m7pA1 ASP 485 HA -0.05 0.21 0.99 -0.75 4.63 5.03 3m7pA1 ASP 485 HB2 0.07 -0.02 0.12 -0.04 2.71 2.85 3m7pA1 ASP 485 HB3 0.03 0.06 0.11 -0.04 2.70 2.87 3m7pA1 LYS 486 H -0.01 0.56 0.22 -0.55 8.42 8.64 3m7pA1 LYS 486 HA 0.22 -0.03 0.34 -0.75 4.32 4.10 3m7pA1 LYS 486 HB2 0.05 0.02 -0.04 -0.04 1.87 1.86 3m7pA1 LYS 486 HB3 0.05 -0.04 0.01 -0.04 1.79 1.77 3m7pA1 LYS 486 HG2 0.16 -0.14 -0.35 -0.04 1.46 1.09 3m7pA1 LYS 486 HG3 0.26 -0.05 -0.05 -0.04 1.46 1.58 3m7pA1 LYS 486 HD2 0.18 -0.01 -0.11 -0.04 1.69 1.70 3m7pA1 LYS 486 HD3 0.08 0.01 -0.15 -0.04 1.68 1.59 3m7pA1 LYS 486 HE2 0.24 -0.02 -0.09 -0.04 2.99 3.08 3m7pA1 LYS 486 HE3 0.19 0.37 -0.07 -0.04 2.99 3.44 3m7pA1 GLN 487 H 0.21 0.06 0.12 -0.55 8.47 8.32 3m7pA1 GLN 487 HA 0.01 0.15 0.48 -0.75 4.36 4.24 3m7pA1 GLN 487 HB2 0.11 -0.03 0.12 -0.04 2.15 2.31 3m7pA1 GLN 487 HB3 0.23 -0.03 -0.03 -0.04 2.02 2.16 3m7pA1 GLN 487 HG2 0.07 -0.01 -0.02 -0.04 2.40 2.40 3m7pA1 GLN 487 HG3 -0.11 0.04 0.08 -0.04 2.39 2.36 3m7pA1 GLN 487 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 3m7pA1 GLN 487 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 3m7pA1 HIS 488 H 0.21 0.05 -0.19 -0.55 8.41 7.93 3m7pA1 HIS 488 HA 0.08 0.22 0.80 -0.75 4.63 4.97 3m7pA1 HIS 488 HB2 0.10 -0.08 0.09 -0.04 3.26 3.33 3m7pA1 HIS 488 HB3 0.10 0.06 0.03 -0.04 3.20 3.35 3m7pA1 HIS 488 HD2 0.05 -0.14 -0.21 -0.04 6.97 6.64 3m7pA1 HIS 488 HE1 0.13 0.01 -0.01 -0.04 7.75 7.83 3m7pA1 ASP 489 H 0.05 0.22 -0.10 -0.55 8.40 8.03 3m7pA1 ASP 489 HA 0.05 0.17 0.73 -0.75 4.63 4.82 3m7pA1 ASP 489 HB2 -0.07 0.29 -0.23 -0.04 2.71 2.66 3m7pA1 ASP 489 HB3 -0.03 -0.09 -0.06 -0.04 2.70 2.49 3m7pA1 MET 490 H 0.06 0.25 0.02 -0.55 8.47 8.25 3m7pA1 MET 490 HA 0.12 0.14 0.52 -0.75 4.52 4.56 3m7pA1 MET 490 HB2 0.34 0.06 0.15 -0.04 2.15 2.66 3m7pA1 MET 490 HB3 0.21 -0.04 0.19 -0.04 2.03 2.35 3m7pA1 MET 490 HG2 0.12 0.05 -0.19 -0.04 2.63 2.57 3m7pA1 MET 490 HG3 0.09 -0.07 -0.21 -0.04 2.56 2.33 3m7pA1 MET 490 HE3 0.02 0.00 -0.09 -0.04 2.10 1.99 3m7pA1 GLY 491 H 0.09 0.38 -0.48 -0.55 8.43 7.86 3m7pA1 GLY 491 HA2 0.07 0.02 0.27 -0.51 4.01 3.85 3m7pA1 GLY 491 HA3 0.09 0.10 0.45 -0.51 4.01 4.14 3m7pA1 HIS 492 H 0.34 0.59 -0.56 -0.55 8.41 8.24 3m7pA1 HIS 492 HA 0.04 0.03 0.48 -0.75 4.63 4.43 3m7pA1 HIS 492 HB2 0.04 0.04 0.02 -0.04 3.26 3.33 3m7pA1 HIS 492 HB3 0.04 0.03 0.07 -0.04 3.20 3.29 3m7pA1 HIS 492 HD2 0.04 0.02 -0.11 -0.04 6.97 6.87 3m7pA1 HIS 492 HE1 0.05 0.03 0.04 -0.04 7.75 7.82 3m7pA1 MET 493 H 0.04 0.13 0.17 -0.55 8.47 8.27 3m7pA1 MET 493 HA -0.06 0.04 0.52 -0.75 4.52 4.26 3m7pA1 MET 493 HB2 0.00 -0.00 0.10 -0.04 2.15 2.20 3m7pA1 MET 493 HB3 0.02 0.07 0.09 -0.04 2.03 2.17 3m7pA1 MET 493 HG2 0.04 -0.01 0.07 -0.04 2.63 2.68 3m7pA1 MET 493 HG3 0.02 0.00 -0.22 -0.04 2.56 2.32 3m7pA1 MET 493 HE3 0.03 0.01 0.03 -0.04 2.10 2.12 3m7pA1 MET 494 H -0.04 0.13 0.19 -0.55 8.47 8.20 3m7pA1 MET 494 HA -0.06 0.37 0.88 -0.75 4.52 4.96 3m7pA1 MET 494 HB2 -0.05 -0.04 -0.03 -0.04 2.15 1.99 3m7pA1 MET 494 HB3 -0.03 -0.08 -0.18 -0.04 2.03 1.70 3m7pA1 MET 494 HG2 -0.05 -0.08 -0.51 -0.04 2.63 1.95 3m7pA1 MET 494 HG3 -0.11 0.12 -0.41 -0.04 2.56 2.13 3m7pA1 MET 494 HE3 0.04 0.02 -0.17 -0.04 2.10 1.95 3m7pA1 ARG 495 H -0.05 0.69 0.38 -0.55 8.46 8.93 3m7pA1 ARG 495 HA -0.13 0.16 1.09 -0.75 4.34 4.71 3m7pA1 ARG 495 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 3m7pA1 ARG 495 HB3 -0.02 0.00 0.20 -0.04 1.80 1.94 3m7pA1 ARG 495 HG2 -0.08 -0.01 -0.08 -0.04 1.67 1.47 3m7pA1 ARG 495 HG3 -0.16 0.11 0.10 -0.04 1.67 1.68 3m7pA1 ARG 495 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 3m7pA1 ARG 495 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3m7pA1 CYS 496 H -0.49 0.77 0.42 -0.55 8.50 8.65 3m7pA1 CYS 496 HA -0.38 0.39 1.12 -0.75 4.58 4.95 3m7pA1 CYS 496 HB2 -2.55 -0.03 -0.10 -0.04 2.97 0.25 3m7pA1 CYS 496 HB3 -1.26 -0.01 -0.20 -0.04 2.97 1.46 3m7pA1 THR 497 H -0.34 0.54 0.38 -0.55 8.28 8.31 3m7pA1 THR 497 HA -0.37 0.39 1.01 -0.75 4.39 4.66 3m7pA1 THR 497 HB -0.10 -0.08 -0.00 -0.04 4.32 4.10 3m7pA1 THR 497 HG23 -0.03 0.04 -0.24 -0.04 1.22 0.94 3m7pA1 CYS 498 H 0.13 0.67 0.15 -0.55 8.50 8.91 3m7pA1 CYS 498 HA 0.38 0.06 0.63 -0.75 4.58 4.90 3m7pA1 CYS 498 HB2 0.50 -0.01 -0.05 -0.04 2.97 3.37 3m7pA1 CYS 498 HB3 0.26 0.08 0.16 -0.04 2.97 3.43 3m7pA1 VAL 499 H 0.15 0.41 0.36 -0.55 8.24 8.61 3m7pA1 VAL 499 HA 0.02 0.10 0.64 -0.75 4.13 4.14 3m7pA1 VAL 499 HB 0.02 0.05 -0.04 -0.04 2.12 2.11 3m7pA1 VAL 499 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 3m7pA1 VAL 499 HG23 -0.00 0.05 -0.06 -0.04 0.95 0.90 3m7pA1 GLY 500 H 0.09 0.77 0.11 -0.55 8.43 8.86 3m7pA1 GLY 500 HA2 0.05 -0.04 0.32 -0.51 4.01 3.83 3m7pA1 GLY 500 HA3 -0.03 0.22 0.76 -0.51 4.01 4.45 3m7pA1 ASN 501 H -0.05 0.37 -0.02 -0.55 8.53 8.27 3m7pA1 ASN 501 HA -0.04 0.10 0.27 -0.75 4.76 4.35 3m7pA1 ASN 501 HB2 -0.03 0.08 0.08 -0.04 2.88 2.97 3m7pA1 ASN 501 HB3 -0.02 0.05 0.15 -0.04 2.79 2.92 3m7pA1 ASN 501 HD21 -0.03 0.02 -0.16 -0.04 7.03 6.81 3m7pA1 ASN 501 HD22 -0.04 0.02 -0.18 -0.04 7.74 7.50 3m7pA1 GLY 502 H -0.04 0.07 -0.14 -0.55 8.43 7.78 3m7pA1 GLY 502 HA2 0.08 -0.03 0.32 -0.51 4.01 3.86 3m7pA1 GLY 502 HA3 0.02 0.16 0.36 -0.51 4.01 4.04 3m7pA1 ARG 503 H -0.04 0.14 -0.45 -0.55 8.46 7.56 3m7pA1 ARG 503 HA -0.37 0.09 0.67 -0.75 4.34 3.98 3m7pA1 ARG 503 HB2 -0.30 0.07 -0.27 -0.04 1.90 1.36 3m7pA1 ARG 503 HB3 -0.16 0.07 -0.08 -0.04 1.80 1.59 3m7pA1 ARG 503 HG2 -0.23 -0.01 0.03 -0.04 1.67 1.42 3m7pA1 ARG 503 HG3 -1.00 -0.02 0.06 -0.04 1.67 0.68 3m7pA1 ARG 503 HD2 -0.15 -0.00 -0.04 -0.04 3.22 2.99 3m7pA1 ARG 503 HD3 -0.17 0.00 -0.02 -0.04 3.22 2.99 3m7pA1 GLY 504 H 0.02 -0.07 0.03 -0.55 8.43 7.87 3m7pA1 GLY 504 HA2 0.12 -0.04 0.16 -0.51 4.01 3.74 3m7pA1 GLY 504 HA3 0.13 0.20 0.40 -0.51 4.01 4.23 3m7pA1 GLU 505 H 0.05 0.61 0.05 -0.55 8.60 8.76 3m7pA1 GLU 505 HA 0.09 0.41 0.80 -0.75 4.29 4.84 3m7pA1 GLU 505 HB2 -0.01 -0.17 -0.13 -0.04 2.09 1.74 3m7pA1 GLU 505 HB3 -0.07 0.02 -0.03 -0.04 1.99 1.86 3m7pA1 GLU 505 HG2 -0.05 0.08 -0.16 -0.04 2.34 2.16 3m7pA1 GLU 505 HG3 -0.04 0.08 -0.05 -0.04 2.34 2.28 3m7pA1 TRP 506 H -0.15 0.61 0.42 -0.55 7.97 8.30 3m7pA1 TRP 506 HA 0.06 0.11 1.09 -0.75 4.62 5.12 3m7pA1 TRP 506 HB2 0.18 -0.00 -0.13 -0.04 3.23 3.23 3m7pA1 TRP 506 HB3 0.40 -0.04 -0.09 -0.04 3.23 3.45 3m7pA1 TRP 506 HD1 0.18 0.19 0.01 -0.04 7.22 7.57 3m7pA1 TRP 506 HE1 0.13 0.13 -0.10 -0.04 10.20 10.31 3m7pA1 TRP 506 HE3 0.25 0.04 -0.24 -0.04 7.59 7.59 3m7pA1 TRP 506 HZ2 -0.09 -0.00 -0.01 -0.04 7.44 7.30 3m7pA1 TRP 506 HZ3 -0.00 -0.03 -0.10 -0.04 7.13 6.95 3m7pA1 TRP 506 HH2 -0.45 -0.06 -0.01 -0.04 7.19 6.63 3m7pA1 THR 507 H 0.05 0.52 0.38 -0.55 8.28 8.68 3m7pA1 THR 507 HA -0.12 0.35 1.08 -0.75 4.39 4.95 3m7pA1 THR 507 HB -0.07 -0.01 0.09 -0.04 4.32 4.30 3m7pA1 THR 507 HG23 -0.13 0.01 -0.16 -0.04 1.22 0.89 3m7pA1 CYS 508 H -0.09 0.69 0.42 -0.55 8.50 8.97 3m7pA1 CYS 508 HA -0.10 0.32 0.84 -0.75 4.58 4.88 3m7pA1 CYS 508 HB2 0.07 -0.03 0.15 -0.04 2.97 3.12 3m7pA1 CYS 508 HB3 0.02 -0.04 -0.11 -0.04 2.97 2.80 3m7pA1 ILE 509 H -0.10 0.65 0.38 -0.55 8.25 8.63 3m7pA1 ILE 509 HA -0.14 0.35 1.22 -0.75 4.18 4.86 3m7pA1 ILE 509 HB -0.09 -0.03 0.10 -0.04 1.89 1.84 3m7pA1 ILE 509 HG12 -0.11 0.01 -0.13 -0.04 1.49 1.22 3m7pA1 ILE 509 HG13 -0.10 -0.10 -0.39 -0.04 1.21 0.58 3m7pA1 ILE 509 HG23 -0.53 0.01 -0.11 -0.04 0.93 0.26 3m7pA1 ILE 509 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.73 3m7pA1 ALA 510 H -0.16 0.71 0.39 -0.55 8.40 8.79 3m7pA1 ALA 510 HA -0.01 0.16 0.95 -0.75 4.34 4.69 3m7pA1 ALA 510 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.39 3m7pA1 TYR 511 H 0.21 0.19 0.18 -0.55 8.29 8.31 3m7pA1 TYR 511 HA 0.11 0.22 1.05 -0.75 4.56 5.19 3m7pA1 TYR 511 HB2 0.08 -0.03 0.11 -0.04 3.06 3.18 3m7pA1 TYR 511 HB3 0.12 0.04 -0.01 -0.04 2.98 3.09 3m7pA1 TYR 511 HD2 0.13 0.02 -0.05 -0.04 7.15 7.22 3m7pA1 TYR 511 HE2 0.03 0.01 -0.08 -0.04 6.85 6.77 3m7pA1 SER 512 H 0.17 0.73 0.39 -0.55 8.46 9.20 3m7pA1 SER 512 HA 0.10 0.12 0.88 -0.75 4.49 4.83 3m7pA1 SER 512 HB2 0.07 0.09 0.21 -0.04 3.95 4.28 3m7pA1 SER 512 HB3 0.04 -0.04 0.04 -0.04 3.93 3.93 3m7pA1 GLN 513 H 0.04 0.26 0.20 -0.55 8.47 8.43 3m7pA1 GLN 513 HA -0.02 0.26 0.97 -0.75 4.36 4.81 3m7pA1 GLN 513 HB2 -0.00 -0.05 -0.04 -0.04 2.15 2.01 3m7pA1 GLN 513 HB3 -0.00 0.08 0.02 -0.04 2.02 2.08 3m7pA1 GLN 513 HG2 0.04 0.03 -0.08 -0.04 2.40 2.35 3m7pA1 GLN 513 HG3 0.08 -0.01 -0.31 -0.04 2.39 2.11 3m7pA1 GLN 513 HE21 0.03 0.01 0.02 -0.04 6.97 6.98 3m7pA1 GLN 513 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 3m7pA1 LEU 514 H -0.05 0.42 0.28 -0.55 8.37 8.47 3m7pA1 LEU 514 HA -0.02 0.20 0.75 -0.75 4.35 4.53 3m7pA1 LEU 514 HB2 -0.04 0.03 0.14 -0.04 1.64 1.73 3m7pA1 LEU 514 HB3 -0.03 -0.03 0.21 -0.04 1.64 1.75 3m7pA1 LEU 514 HG -0.02 -0.00 0.01 -0.04 1.64 1.58 3m7pA1 LEU 514 HD13 -0.01 0.02 0.08 -0.04 0.93 0.98 3m7pA1 LEU 514 HD23 -0.01 0.04 -0.26 -0.04 0.89 0.63 3m7pA1 ARG 515 H -0.05 0.09 0.03 -0.55 8.46 7.98 3m7pA1 ARG 515 HA -0.05 0.04 0.30 -0.75 4.34 3.87 3m7pA1 ARG 515 HB2 -0.02 0.01 -0.18 -0.04 1.90 1.66 3m7pA1 ARG 515 HB3 -0.03 0.05 0.09 -0.04 1.80 1.87 3m7pA1 ARG 515 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 3m7pA1 ARG 515 HG3 -0.01 0.00 -0.00 -0.04 1.67 1.61 3m7pA1 ARG 515 HD2 -0.02 0.00 0.03 -0.04 3.22 3.18 3m7pA1 ARG 515 HD3 -0.04 0.05 0.14 -0.04 3.22 3.34 3m7pA1 ASP 516 H -0.06 0.13 -0.74 -0.55 8.40 7.18 3m7pA1 ASP 516 HA -0.07 0.20 0.70 -0.75 4.63 4.70 3m7pA1 ASP 516 HB2 -0.06 -0.01 0.00 -0.04 2.71 2.61 3m7pA1 ASP 516 HB3 -0.04 0.02 0.07 -0.04 2.70 2.70 3m7pA1 GLN 517 H -0.09 -0.02 0.03 -0.55 8.47 7.85 3m7pA1 GLN 517 HA -0.18 0.25 0.93 -0.75 4.36 4.60 3m7pA1 GLN 517 HB2 -0.06 -0.07 0.00 -0.04 2.15 1.98 3m7pA1 GLN 517 HB3 -0.07 0.04 -0.16 -0.04 2.02 1.78 3m7pA1 GLN 517 HG2 -0.08 0.01 -0.31 -0.04 2.40 1.98 3m7pA1 GLN 517 HG3 -0.05 -0.00 -0.12 -0.04 2.39 2.17 3m7pA1 GLN 517 HE21 -0.03 0.06 -0.15 -0.04 6.97 6.81 3m7pA1 GLN 517 HE22 -0.04 -0.02 -0.09 -0.04 7.69 7.49 3m7pA1 CYS 518 H -0.28 0.87 0.24 -0.55 8.50 8.79 3m7pA1 CYS 518 HA -0.09 0.23 1.04 -0.75 4.58 5.01 3m7pA1 CYS 518 HB2 -1.01 0.06 0.06 -0.04 2.97 2.04 3m7pA1 CYS 518 HB3 -0.18 -0.01 -0.02 -0.04 2.97 2.73 3m7pA1 ILE 519 H 0.02 0.24 0.12 -0.55 8.25 8.09 3m7pA1 ILE 519 HA 0.07 0.36 0.96 -0.75 4.18 4.82 3m7pA1 ILE 519 HB 0.04 -0.07 0.13 -0.04 1.89 1.94 3m7pA1 ILE 519 HG12 0.04 0.04 -0.03 -0.04 1.49 1.51 3m7pA1 ILE 519 HG13 0.01 -0.07 -0.17 -0.04 1.21 0.94 3m7pA1 ILE 519 HG23 0.06 0.00 -0.14 -0.04 0.93 0.82 3m7pA1 ILE 519 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.76 3m7pA1 VAL 520 H 0.11 0.63 0.37 -0.55 8.24 8.80 3m7pA1 VAL 520 HA -0.01 0.28 1.11 -0.75 4.13 4.76 3m7pA1 VAL 520 HB 0.12 -0.07 0.15 -0.04 2.12 2.28 3m7pA1 VAL 520 HG13 -0.27 -0.00 -0.14 -0.04 0.97 0.52 3m7pA1 VAL 520 HG23 0.46 0.02 -0.17 -0.04 0.95 1.21 3m7pA1 ASP 521 H -0.04 0.55 0.35 -0.55 8.40 8.72 3m7pA1 ASP 521 HA 0.04 0.28 1.17 -0.75 4.63 5.37 3m7pA1 ASP 521 HB2 0.11 0.10 0.21 -0.04 2.71 3.10 3m7pA1 ASP 521 HB3 0.09 -0.05 0.04 -0.04 2.70 2.74 3m7pA1 ASP 522 H -0.03 0.51 0.38 -0.55 8.40 8.71 3m7pA1 ASP 522 HA -0.10 0.44 0.97 -0.75 4.63 5.18 3m7pA1 ASP 522 HB2 -0.14 -0.00 0.03 -0.04 2.71 2.56 3m7pA1 ASP 522 HB3 -0.10 -0.01 -0.07 -0.04 2.70 2.47 3m7pA1 ILE 523 H -0.17 0.50 0.42 -0.55 8.25 8.45 3m7pA1 ILE 523 HA -0.55 0.28 1.11 -0.75 4.18 4.27 3m7pA1 ILE 523 HB -0.27 -0.05 0.05 -0.04 1.89 1.58 3m7pA1 ILE 523 HG12 0.00 0.04 -0.05 -0.04 1.49 1.44 3m7pA1 ILE 523 HG13 0.14 -0.04 -0.05 -0.04 1.21 1.21 3m7pA1 ILE 523 HG23 -0.63 -0.01 -0.08 -0.04 0.93 0.17 3m7pA1 ILE 523 HD13 0.16 0.03 -0.20 -0.04 0.88 0.83 3m7pA1 THR 524 H -0.68 0.72 0.44 -0.55 8.28 8.22 3m7pA1 THR 524 HA -0.39 0.31 1.10 -0.75 4.39 4.66 3m7pA1 THR 524 HB -0.38 -0.00 0.14 -0.04 4.32 4.04 3m7pA1 THR 524 HG23 -0.19 -0.01 -0.18 -0.04 1.22 0.80 3m7pA1 TYR 525 H -0.57 0.59 0.44 -0.55 8.29 8.19 3m7pA1 TYR 525 HA -0.37 0.44 1.16 -0.75 4.56 5.03 3m7pA1 TYR 525 HB2 -2.21 -0.06 -0.04 -0.04 3.06 0.71 3m7pA1 TYR 525 HB3 -0.51 0.04 0.11 -0.04 2.98 2.59 3m7pA1 TYR 525 HD2 -0.87 0.10 -0.05 -0.04 7.15 6.28 3m7pA1 TYR 525 HE2 -0.15 -0.01 -0.11 -0.04 6.85 6.54 3m7pA1 ASN 526 H 0.03 0.46 0.38 -0.55 8.53 8.85 3m7pA1 ASN 526 HA 0.26 0.12 0.56 -0.75 4.76 4.95 3m7pA1 ASN 526 HB2 0.10 0.22 0.14 -0.04 2.88 3.29 3m7pA1 ASN 526 HB3 0.02 -0.06 -0.09 -0.04 2.79 2.62 3m7pA1 ASN 526 HD21 0.10 0.33 -0.12 -0.04 7.03 7.30 3m7pA1 ASN 526 HD22 0.12 0.24 -0.25 -0.04 7.74 7.81 3m7pA1 VAL 527 H 0.30 0.18 0.19 -0.55 8.24 8.35 3m7pA1 VAL 527 HA 0.20 0.09 0.90 -0.75 4.13 4.57 3m7pA1 VAL 527 HB 0.14 -0.04 0.12 -0.04 2.12 2.29 3m7pA1 VAL 527 HG13 0.26 0.05 -0.23 -0.04 0.97 1.01 3m7pA1 VAL 527 HG23 0.14 0.04 -0.07 -0.04 0.95 1.01 3m7pA1 ASN 528 H 0.12 0.05 0.11 -0.55 8.53 8.25 3m7pA1 ASN 528 HA 0.12 0.33 0.45 -0.75 4.76 4.90 3m7pA1 ASN 528 HB2 0.05 0.13 0.15 -0.04 2.88 3.16 3m7pA1 ASN 528 HB3 0.07 -0.16 0.19 -0.04 2.79 2.85 3m7pA1 ASN 528 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 3m7pA1 ASN 528 HD22 0.03 0.05 -0.02 -0.04 7.74 7.76 3m7pA1 ASP 529 H 0.09 0.64 0.31 -0.55 8.40 8.89 3m7pA1 ASP 529 HA 0.04 0.11 0.43 -0.75 4.63 4.47 3m7pA1 ASP 529 HB2 0.09 -0.13 0.23 -0.04 2.71 2.86 3m7pA1 ASP 529 HB3 0.11 0.17 0.01 -0.04 2.70 2.94 3m7pA1 THR 530 H -0.02 0.14 0.15 -0.55 8.28 8.01 3m7pA1 THR 530 HA -0.15 0.13 0.47 -0.75 4.39 4.08 3m7pA1 THR 530 HB -0.43 0.02 0.02 -0.04 4.32 3.88 3m7pA1 THR 530 HG23 -0.10 0.00 0.03 -0.04 1.22 1.11 3m7pA1 PHE 531 H -0.00 -0.04 -0.10 -0.55 8.34 7.64 3m7pA1 PHE 531 HA -0.14 0.22 0.78 -0.75 4.62 4.72 3m7pA1 PHE 531 HB2 -0.82 -0.04 0.06 -0.04 3.15 2.31 3m7pA1 PHE 531 HB3 -1.12 0.05 0.03 -0.04 3.06 1.98 3m7pA1 PHE 531 HD2 -0.29 -0.02 0.03 -0.04 7.28 6.96 3m7pA1 PHE 531 HE2 -0.08 0.01 0.00 -0.04 7.38 7.27 3m7pA1 PHE 531 HZ -0.07 0.03 0.00 -0.04 7.32 7.25 3m7pA1 HIS 532 H 0.03 -0.04 -0.06 -0.55 8.41 7.80 3m7pA1 HIS 532 HA 0.09 0.19 1.02 -0.75 4.63 5.17 3m7pA1 HIS 532 HB2 0.07 0.05 0.01 -0.04 3.26 3.35 3m7pA1 HIS 532 HB3 0.04 0.10 0.07 -0.04 3.20 3.36 3m7pA1 HIS 532 HD2 0.12 0.11 -0.02 -0.04 6.97 7.13 3m7pA1 HIS 532 HE1 -0.15 -0.02 0.05 -0.04 7.75 7.59 3m7pA1 LYS 533 H 0.10 0.12 0.18 -0.55 8.42 8.27 3m7pA1 LYS 533 HA 0.07 0.07 0.70 -0.75 4.32 4.40 3m7pA1 LYS 533 HB2 0.04 0.02 0.09 -0.04 1.87 1.99 3m7pA1 LYS 533 HB3 0.04 0.02 0.16 -0.04 1.79 1.97 3m7pA1 LYS 533 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 3m7pA1 LYS 533 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 3m7pA1 LYS 533 HD2 0.00 0.12 0.17 -0.04 1.69 1.94 3m7pA1 LYS 533 HD3 0.01 -0.01 0.09 -0.04 1.68 1.73 3m7pA1 LYS 533 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.90 3m7pA1 LYS 533 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3m7pA1 ARG 534 H 0.08 0.06 0.17 -0.55 8.46 8.21 3m7pA1 ARG 534 HA 0.14 0.22 0.33 -0.75 4.34 4.28 3m7pA1 ARG 534 HB2 0.11 -0.04 0.19 -0.04 1.90 2.12 3m7pA1 ARG 534 HB3 0.24 0.03 0.05 -0.04 1.80 2.07 3m7pA1 ARG 534 HG2 0.19 0.11 0.21 -0.04 1.67 2.13 3m7pA1 ARG 534 HG3 0.12 -0.16 0.12 -0.04 1.67 1.71 3m7pA1 ARG 534 HD2 0.05 0.00 0.08 -0.04 3.22 3.32 3m7pA1 ARG 534 HD3 0.23 0.01 0.03 -0.04 3.22 3.46 3m7pA1 HIS 535 H 0.14 0.33 0.36 -0.55 8.41 8.70 3m7pA1 HIS 535 HA 0.05 0.22 0.74 -0.75 4.63 4.88 3m7pA1 HIS 535 HB2 -0.01 0.08 -0.11 -0.04 3.26 3.18 3m7pA1 HIS 535 HB3 -0.06 -0.05 0.01 -0.04 3.20 3.05 3m7pA1 HIS 535 HD2 -0.19 -0.05 -0.27 -0.04 6.97 6.41 3m7pA1 HIS 535 HE1 0.32 -0.06 0.01 -0.04 7.75 7.98 3m7pA1 GLU 536 H -0.81 0.50 0.38 -0.55 8.60 8.12 3m7pA1 GLU 536 HA -0.50 0.37 1.02 -0.75 4.29 4.41 3m7pA1 GLU 536 HB2 -0.16 -0.01 -0.16 -0.04 2.09 1.72 3m7pA1 GLU 536 HB3 -0.20 -0.10 0.13 -0.04 1.99 1.78 3m7pA1 GLU 536 HG2 -0.36 -0.03 -0.09 -0.04 2.34 1.82 3m7pA1 GLU 536 HG3 -0.63 0.04 0.00 -0.04 2.34 1.72 3m7pA1 GLU 537 H -0.69 0.51 0.39 -0.55 8.60 8.27 3m7pA1 GLU 537 HA -0.78 0.31 1.01 -0.75 4.29 4.08 3m7pA1 GLU 537 HB2 -0.43 0.01 -0.05 -0.04 2.09 1.57 3m7pA1 GLU 537 HB3 -0.48 -0.06 0.13 -0.04 1.99 1.54 3m7pA1 GLU 537 HG2 -0.57 0.03 -0.18 -0.04 2.34 1.58 3m7pA1 GLU 537 HG3 -0.81 0.05 0.04 -0.04 2.34 1.57 3m7pA1 GLY 538 H -1.60 0.63 0.43 -0.55 8.43 7.34 3m7pA1 GLY 538 HA2 -0.81 0.31 1.25 -0.51 4.01 4.25 3m7pA1 GLY 538 HA3 -1.61 -0.06 0.45 -0.51 4.01 2.29 3m7pA1 HIS 539 H -0.27 0.66 0.51 -0.55 8.41 8.77 3m7pA1 HIS 539 HA -0.07 0.24 0.80 -0.75 4.63 4.85 3m7pA1 HIS 539 HB2 -0.08 -0.10 0.05 -0.04 3.26 3.09 3m7pA1 HIS 539 HB3 -0.03 0.09 0.09 -0.04 3.20 3.31 3m7pA1 HIS 539 HD2 -0.14 0.12 -0.16 -0.04 6.97 6.75 3m7pA1 HIS 539 HE1 -0.10 -0.02 -0.10 -0.04 7.75 7.48 3m7pA1 MET 540 H 0.14 0.84 0.24 -0.55 8.47 9.14 3m7pA1 MET 540 HA 0.10 0.19 0.94 -0.75 4.52 5.00 3m7pA1 MET 540 HB2 0.16 -0.01 -0.09 -0.04 2.15 2.17 3m7pA1 MET 540 HB3 0.14 -0.05 0.01 -0.04 2.03 2.09 3m7pA1 MET 540 HG2 0.10 0.08 -0.16 -0.04 2.63 2.61 3m7pA1 MET 540 HG3 0.10 -0.02 -0.05 -0.04 2.56 2.55 3m7pA1 MET 540 HE3 0.08 -0.00 -0.08 -0.04 2.10 2.05 3m7pA1 LEU 541 H 0.09 0.82 0.38 -0.55 8.37 9.12 3m7pA1 LEU 541 HA 0.08 0.19 1.02 -0.75 4.35 4.89 3m7pA1 LEU 541 HB2 0.13 -0.02 0.17 -0.04 1.64 1.88 3m7pA1 LEU 541 HB3 0.13 -0.00 0.06 -0.04 1.64 1.79 3m7pA1 LEU 541 HG 0.06 -0.02 -0.14 -0.04 1.64 1.50 3m7pA1 LEU 541 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.90 3m7pA1 LEU 541 HD23 0.02 0.04 0.01 -0.04 0.89 0.92 3m7pA1 ASN 542 H 0.08 0.30 0.11 -0.55 8.53 8.48 3m7pA1 ASN 542 HA 0.05 0.14 0.81 -0.75 4.76 5.01 3m7pA1 ASN 542 HB2 0.05 -0.03 -0.06 -0.04 2.88 2.81 3m7pA1 ASN 542 HB3 0.04 0.16 0.17 -0.04 2.79 3.12 3m7pA1 ASN 542 HD21 -0.00 -0.03 -0.07 -0.04 7.03 6.88 3m7pA1 ASN 542 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 3m7pA1 CYS 543 H 0.04 0.63 0.14 -0.55 8.50 8.76 3m7pA1 CYS 543 HA 0.05 0.28 1.07 -0.75 4.58 5.22 3m7pA1 CYS 543 HB2 0.38 0.03 0.03 -0.04 2.97 3.37 3m7pA1 CYS 543 HB3 0.33 0.03 -0.10 -0.04 2.97 3.19 3m7pA1 THR 544 H -0.03 0.64 0.34 -0.55 8.28 8.69 3m7pA1 THR 544 HA -0.18 0.10 0.71 -0.75 4.39 4.27 3m7pA1 THR 544 HB -0.06 -0.04 0.01 -0.04 4.32 4.20 3m7pA1 THR 544 HG23 -0.06 0.01 0.05 -0.04 1.22 1.18 3m7pA1 CYS 545 H -0.26 0.67 0.25 -0.55 8.50 8.61 3m7pA1 CYS 545 HA -0.23 0.11 0.99 -0.75 4.58 4.69 3m7pA1 CYS 545 HB2 -0.42 -0.00 -0.09 -0.04 2.97 2.41 3m7pA1 CYS 545 HB3 -1.75 0.13 -0.58 -0.04 2.97 0.73 3m7pA1 TRP 553 HA 0.01 0.05 0.44 -0.75 4.62 4.36 3m7pA1 TRP 553 HB2 0.02 -0.06 -0.02 -0.04 3.23 3.13 3m7pA1 TRP 553 HB3 0.02 -0.04 0.04 -0.04 3.23 3.21 3m7pA1 TRP 553 HD1 0.01 -0.02 0.05 -0.04 7.22 7.22 3m7pA1 TRP 553 HE1 0.01 -0.03 -0.16 -0.04 10.20 9.98 3m7pA1 TRP 553 HE3 0.05 -0.04 -0.08 -0.04 7.59 7.47 3m7pA1 TRP 553 HZ2 0.00 -0.02 -0.10 -0.04 7.44 7.29 3m7pA1 TRP 553 HZ3 0.11 -0.00 -0.10 -0.04 7.13 7.10 3m7pA1 TRP 553 HH2 0.11 -0.02 -0.09 -0.04 7.19 7.15 3m7pA1 LYS 554 H 0.14 0.32 0.17 -0.55 8.42 8.49 3m7pA1 LYS 554 HA 0.09 0.15 0.89 -0.75 4.32 4.70 3m7pA1 LYS 554 HB2 0.06 0.04 -0.03 -0.04 1.87 1.89 3m7pA1 LYS 554 HB3 0.03 -0.08 0.14 -0.04 1.79 1.85 3m7pA1 LYS 554 HG2 0.04 0.07 -0.04 -0.04 1.46 1.49 3m7pA1 LYS 554 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.44 3m7pA1 LYS 554 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 3m7pA1 LYS 554 HD3 0.02 -0.06 -0.17 -0.04 1.68 1.43 3m7pA1 LYS 554 HE2 0.02 0.13 -0.14 -0.04 2.99 2.96 3m7pA1 LYS 554 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 3m7pA1 CYS 555 H 0.08 0.19 0.12 -0.55 8.50 8.34 3m7pA1 CYS 555 HA 0.08 0.17 0.77 -0.75 4.58 4.84 3m7pA1 CYS 555 HB2 0.06 -0.01 0.07 -0.04 2.97 3.04 3m7pA1 CYS 555 HB3 0.06 0.06 -0.09 -0.04 2.97 2.96 3m7pA1 ASP 556 H 0.04 0.68 0.41 -0.55 8.40 8.98 3m7pA1 ASP 556 HA 0.02 0.11 0.75 -0.75 4.63 4.76 3m7pA1 ASP 556 HB2 0.02 0.06 0.20 -0.04 2.71 2.95 3m7pA1 ASP 556 HB3 0.02 0.03 0.04 -0.04 2.70 2.74 3m7pA1 PRO 557 HA 0.04 0.23 0.59 -0.51 4.44 4.79 3m7pA1 PRO 557 HB2 0.03 -0.06 0.04 -0.04 2.28 2.25 3m7pA1 PRO 557 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 3m7pA1 PRO 557 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 3m7pA1 PRO 557 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 3m7pA1 PRO 557 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 3m7pA1 PRO 557 HD3 0.02 0.21 0.27 -0.04 3.65 4.12 3m7pA1 VAL 558 H 0.05 0.69 0.19 -0.55 8.24 8.62 3m7pA1 VAL 558 HA 0.06 0.09 0.72 -0.75 4.13 4.25 3m7pA1 VAL 558 HB 0.09 0.03 0.06 -0.04 2.12 2.25 3m7pA1 VAL 558 HG13 0.12 -0.02 -0.05 -0.04 0.97 0.99 3m7pA1 VAL 558 HG23 0.07 0.03 -0.12 -0.04 0.95 0.89 3m7pA1 ASP 559 H 0.06 0.26 0.04 -0.55 8.40 8.21 3m7pA1 ASP 559 HA 0.08 0.04 0.82 -0.75 4.63 4.82 3m7pA1 ASP 559 HB2 0.04 0.07 0.07 -0.04 2.71 2.85 3m7pA1 ASP 559 HB3 0.05 0.00 0.20 -0.04 2.70 2.92 3m7pA1 GLN 560 H 0.12 0.24 -0.19 -0.55 8.47 8.10 3m7pA1 GLN 560 HA 0.11 0.10 0.65 -0.75 4.36 4.47 3m7pA1 GLN 560 HB2 0.12 0.16 0.06 -0.04 2.15 2.44 3m7pA1 GLN 560 HB3 0.08 -0.02 -0.24 -0.04 2.02 1.80 3m7pA1 GLN 560 HG2 0.16 -0.10 -0.12 -0.04 2.40 2.30 3m7pA1 GLN 560 HG3 0.40 0.07 -0.34 -0.04 2.39 2.47 3m7pA1 GLN 560 HE21 -0.32 0.01 -0.09 -0.04 6.97 6.53 3m7pA1 GLN 560 HE22 0.00 -0.01 -0.13 -0.04 7.69 7.51 3m7pA1 CYS 561 H 0.09 0.83 0.27 -0.55 8.50 9.15 3m7pA1 CYS 561 HA 0.21 0.22 0.87 -0.75 4.58 5.13 3m7pA1 CYS 561 HB2 0.08 -0.05 -0.11 -0.04 2.97 2.85 3m7pA1 CYS 561 HB3 0.23 0.03 -0.19 -0.04 2.97 2.99 3m7pA1 GLN 562 H -0.02 0.31 0.06 -0.55 8.47 8.28 3m7pA1 GLN 562 HA -0.80 0.36 0.73 -0.75 4.36 3.89 3m7pA1 GLN 562 HB2 -1.30 0.00 -0.20 -0.04 2.15 0.62 3m7pA1 GLN 562 HB3 -0.26 -0.02 -0.00 -0.04 2.02 1.70 3m7pA1 GLN 562 HG2 -0.33 0.01 -0.47 -0.04 2.40 1.57 3m7pA1 GLN 562 HG3 -0.79 0.11 -0.32 -0.04 2.39 1.34 3m7pA1 GLN 562 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.85 3m7pA1 GLN 562 HE22 -0.16 0.03 -0.11 -0.04 7.69 7.41 3m7pA1 ASP 563 H -0.53 0.52 0.09 -0.55 8.40 7.94 3m7pA1 ASP 563 HA -1.28 0.08 0.49 -0.75 4.63 3.16 3m7pA1 ASP 563 HB2 -0.34 0.12 0.01 -0.04 2.71 2.46 3m7pA1 ASP 563 HB3 -0.21 -0.16 0.10 -0.04 2.70 2.38 3m7pA1 SER 564 H -0.06 0.19 0.14 -0.55 8.46 8.18 3m7pA1 SER 564 HA 0.12 0.16 0.43 -0.75 4.49 4.45 3m7pA1 SER 564 HB2 0.24 0.03 0.02 -0.04 3.95 4.19 3m7pA1 SER 564 HB3 0.38 0.09 0.06 -0.04 3.93 4.42 3m7pA1 GLU 565 H 0.02 0.02 -0.24 -0.55 8.60 7.86 3m7pA1 GLU 565 HA 0.11 0.30 0.77 -0.75 4.29 4.71 3m7pA1 GLU 565 HB2 0.09 0.03 0.06 -0.04 2.09 2.22 3m7pA1 GLU 565 HB3 0.13 0.08 -0.02 -0.04 1.99 2.14 3m7pA1 GLU 565 HG2 0.07 -0.16 -0.03 -0.04 2.34 2.18 3m7pA1 GLU 565 HG3 0.05 0.02 -0.12 -0.04 2.34 2.26 3m7pA1 THR 566 H -0.02 -0.02 -0.33 -0.55 8.28 7.36 3m7pA1 THR 566 HA 0.02 0.24 0.78 -0.75 4.39 4.68 3m7pA1 THR 566 HB -0.01 0.06 0.01 -0.04 4.32 4.34 3m7pA1 THR 566 HG23 0.07 0.00 -0.20 -0.04 1.22 1.05 3m7pA1 GLY 567 H -0.10 0.35 0.08 -0.55 8.43 8.22 3m7pA1 GLY 567 HA2 -0.14 0.08 0.26 -0.51 4.01 3.69 3m7pA1 GLY 567 HA3 -0.07 0.12 0.47 -0.51 4.01 4.02 3m7pA1 THR 568 H -0.24 -0.06 -0.20 -0.55 8.28 7.23 3m7pA1 THR 568 HA -0.26 0.15 0.55 -0.75 4.39 4.08 3m7pA1 THR 568 HB -0.65 -0.06 -0.08 -0.04 4.32 3.48 3m7pA1 THR 568 HG23 -0.51 0.04 -0.04 -0.04 1.22 0.67 3m7pA1 PHE 569 H -0.23 0.16 0.15 -0.55 8.34 7.87 3m7pA1 PHE 569 HA -0.36 0.34 0.93 -0.75 4.62 4.78 3m7pA1 PHE 569 HB2 -0.24 -0.04 0.13 -0.04 3.15 2.96 3m7pA1 PHE 569 HB3 -0.20 0.00 -0.08 -0.04 3.06 2.74 3m7pA1 PHE 569 HD2 -0.13 0.00 -0.11 -0.04 7.28 7.00 3m7pA1 PHE 569 HE2 -0.07 0.01 -0.13 -0.04 7.38 7.15 3m7pA1 PHE 569 HZ -0.06 -0.01 -0.11 -0.04 7.32 7.10 3m7pA1 TYR 570 H -0.26 0.74 0.33 -0.55 8.29 8.55 3m7pA1 TYR 570 HA -0.22 0.14 0.86 -0.75 4.56 4.60 3m7pA1 TYR 570 HB2 -0.70 -0.05 -0.06 -0.04 3.06 2.21 3m7pA1 TYR 570 HB3 -0.32 0.06 -0.02 -0.04 2.98 2.66 3m7pA1 TYR 570 HD2 -0.91 0.02 -0.16 -0.04 7.15 6.07 3m7pA1 TYR 570 HE2 -0.79 -0.04 -0.11 -0.04 6.85 5.86 3m7pA1 GLN 571 H 0.05 0.14 0.14 -0.55 8.47 8.26 3m7pA1 GLN 571 HA 0.05 0.12 0.79 -0.75 4.36 4.57 3m7pA1 GLN 571 HB2 0.03 0.03 0.04 -0.04 2.15 2.21 3m7pA1 GLN 571 HB3 0.03 0.03 0.14 -0.04 2.02 2.18 3m7pA1 GLN 571 HG2 -0.00 -0.02 -0.05 -0.04 2.40 2.29 3m7pA1 GLN 571 HG3 0.00 0.03 0.00 -0.04 2.39 2.39 3m7pA1 GLN 571 HE21 0.01 -0.01 -0.17 -0.04 6.97 6.77 3m7pA1 GLN 571 HE22 -0.01 0.03 -0.29 -0.04 7.69 7.38 3m7pA1 ILE 572 H 0.04 0.17 0.18 -0.55 8.25 8.09 3m7pA1 ILE 572 HA -0.02 0.15 0.33 -0.75 4.18 3.89 3m7pA1 ILE 572 HB 0.05 -0.03 0.17 -0.04 1.89 2.04 3m7pA1 ILE 572 HG12 0.09 0.07 -0.38 -0.04 1.49 1.23 3m7pA1 ILE 572 HG13 0.07 0.01 -0.05 -0.04 1.21 1.20 3m7pA1 ILE 572 HG23 0.08 0.01 -0.01 -0.04 0.93 0.96 3m7pA1 ILE 572 HD13 0.07 -0.05 0.12 -0.04 0.88 0.98 3m7pA1 GLY 573 H -0.28 0.60 0.36 -0.55 8.43 8.56 3m7pA1 GLY 573 HA2 0.13 -0.01 0.37 -0.51 4.01 3.98 3m7pA1 GLY 573 HA3 0.06 0.11 0.63 -0.51 4.01 4.29 3m7pA1 ASP 574 H -0.11 0.40 -0.03 -0.55 8.40 8.12 3m7pA1 ASP 574 HA 0.08 0.10 0.74 -0.75 4.63 4.79 3m7pA1 ASP 574 HB2 0.11 0.08 0.11 -0.04 2.71 2.97 3m7pA1 ASP 574 HB3 0.19 0.07 -0.09 -0.04 2.70 2.82 3m7pA1 SER 575 H 0.14 0.19 0.27 -0.55 8.46 8.51 3m7pA1 SER 575 HA 0.01 0.30 0.79 -0.75 4.49 4.83 3m7pA1 SER 575 HB2 0.07 -0.03 0.02 -0.04 3.95 3.98 3m7pA1 SER 575 HB3 0.04 0.06 0.16 -0.04 3.93 4.15 3m7pA1 TRP 576 H -0.29 0.46 0.34 -0.55 7.97 7.93 3m7pA1 TRP 576 HA -0.09 0.09 0.48 -0.75 4.62 4.34 3m7pA1 TRP 576 HB2 -0.19 -0.00 0.14 -0.04 3.23 3.14 3m7pA1 TRP 576 HB3 -0.51 0.13 -0.11 -0.04 3.23 2.70 3m7pA1 TRP 576 HD1 -0.18 0.16 -0.30 -0.04 7.22 6.86 3m7pA1 TRP 576 HE1 -0.36 -0.08 -0.20 -0.04 10.20 9.52 3m7pA1 TRP 576 HE3 -0.59 0.01 -0.65 -0.04 7.59 6.32 3m7pA1 TRP 576 HZ2 -0.82 -0.06 -0.21 -0.04 7.44 6.32 3m7pA1 TRP 576 HZ3 -0.30 0.10 -0.24 -0.04 7.13 6.65 3m7pA1 TRP 576 HH2 -0.14 0.01 -0.31 -0.04 7.19 6.71 3m7pA1 GLU 577 H 0.22 0.21 0.21 -0.55 8.60 8.70 3m7pA1 GLU 577 HA -0.06 0.38 1.09 -0.75 4.29 4.94 3m7pA1 GLU 577 HB2 0.08 -0.04 0.08 -0.04 2.09 2.16 3m7pA1 GLU 577 HB3 0.01 0.02 0.12 -0.04 1.99 2.09 3m7pA1 GLU 577 HG2 -0.04 0.09 0.05 -0.04 2.34 2.40 3m7pA1 GLU 577 HG3 0.01 -0.11 -0.29 -0.04 2.34 1.91 3m7pA1 LYS 578 H 0.04 0.53 0.34 -0.55 8.42 8.78 3m7pA1 LYS 578 HA 0.18 0.11 0.55 -0.75 4.32 4.40 3m7pA1 LYS 578 HB2 0.15 0.03 -0.00 -0.04 1.87 2.01 3m7pA1 LYS 578 HB3 0.23 0.05 -0.27 -0.04 1.79 1.76 3m7pA1 LYS 578 HG2 0.08 -0.02 -0.12 -0.04 1.46 1.36 3m7pA1 LYS 578 HG3 0.09 0.01 -0.31 -0.04 1.46 1.21 3m7pA1 LYS 578 HD2 0.08 -0.03 -0.19 -0.04 1.69 1.51 3m7pA1 LYS 578 HD3 0.11 0.00 -0.23 -0.04 1.68 1.52 3m7pA1 LYS 578 HE2 -0.20 0.03 -0.19 -0.04 2.99 2.60 3m7pA1 LYS 578 HE3 -0.14 0.03 -0.17 -0.04 2.99 2.67 3m7pA1 TYR 579 H 0.26 0.25 0.09 -0.55 8.29 8.33 3m7pA1 TYR 579 HA 0.13 0.30 0.83 -0.75 4.56 5.07 3m7pA1 TYR 579 HB2 0.06 -0.01 0.14 -0.04 3.06 3.21 3m7pA1 TYR 579 HB3 0.06 -0.02 0.05 -0.04 2.98 3.03 3m7pA1 TYR 579 HD2 0.05 -0.04 -0.14 -0.04 7.15 6.97 3m7pA1 TYR 579 HE2 0.02 0.03 -0.10 -0.04 6.85 6.76 3m7pA1 VAL 580 H 0.30 0.65 0.17 -0.55 8.24 8.81 3m7pA1 VAL 580 HA 0.15 0.20 0.97 -0.75 4.13 4.69 3m7pA1 VAL 580 HB 0.09 0.02 -0.02 -0.04 2.12 2.17 3m7pA1 VAL 580 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.86 3m7pA1 VAL 580 HG23 0.03 0.00 -0.10 -0.04 0.95 0.85 3m7pA1 HIS 581 H 0.10 0.20 0.08 -0.55 8.41 8.25 3m7pA1 HIS 581 HA 0.00 0.05 0.27 -0.75 4.63 4.20 3m7pA1 HIS 581 HB2 -0.04 -0.08 -0.16 -0.04 3.26 2.95 3m7pA1 HIS 581 HB3 0.06 0.11 0.03 -0.04 3.20 3.35 3m7pA1 HIS 581 HD2 -0.40 -0.01 -0.02 -0.04 6.97 6.49 3m7pA1 HIS 581 HE1 0.04 0.04 -0.02 -0.04 7.75 7.77 3m7pA1 GLY 582 H 0.13 -0.03 -0.44 -0.55 8.43 7.55 3m7pA1 GLY 582 HA2 0.12 -0.02 0.19 -0.51 4.01 3.79 3m7pA1 GLY 582 HA3 0.06 0.15 0.59 -0.51 4.01 4.31 3m7pA1 VAL 583 H 0.20 0.14 -0.09 -0.55 8.24 7.94 3m7pA1 VAL 583 HA -0.01 0.10 0.63 -0.75 4.13 4.09 3m7pA1 VAL 583 HB -0.31 0.02 -0.03 -0.04 2.12 1.76 3m7pA1 VAL 583 HG13 -0.04 0.04 0.11 -0.04 0.97 1.04 3m7pA1 VAL 583 HG23 0.21 0.03 -0.17 -0.04 0.95 0.98 3m7pA1 ARG 584 H -0.26 0.19 0.19 -0.55 8.46 8.03 3m7pA1 ARG 584 HA -0.56 0.15 0.77 -0.75 4.34 3.95 3m7pA1 ARG 584 HB2 -0.28 -0.02 0.15 -0.04 1.90 1.72 3m7pA1 ARG 584 HB3 -0.42 0.04 0.08 -0.04 1.80 1.45 3m7pA1 ARG 584 HG2 -0.24 0.04 0.01 -0.04 1.67 1.43 3m7pA1 ARG 584 HG3 -1.13 -0.02 -0.02 -0.04 1.67 0.46 3m7pA1 ARG 584 HD2 0.01 0.03 -0.02 -0.04 3.22 3.21 3m7pA1 ARG 584 HD3 -0.17 -0.12 0.18 -0.04 3.22 3.07 3m7pA1 TYR 585 H -0.02 0.67 0.48 -0.55 8.29 8.87 3m7pA1 TYR 585 HA -0.09 0.17 1.06 -0.75 4.56 4.94 3m7pA1 TYR 585 HB2 -0.06 -0.04 0.03 -0.04 3.06 2.95 3m7pA1 TYR 585 HB3 -0.10 0.04 -0.16 -0.04 2.98 2.72 3m7pA1 TYR 585 HD2 -0.02 0.03 -0.35 -0.04 7.15 6.77 3m7pA1 TYR 585 HE2 0.04 0.07 -0.16 -0.04 6.85 6.76 3m7pA1 GLN 586 H -0.02 0.78 0.34 -0.55 8.47 9.03 3m7pA1 GLN 586 HA -0.14 0.18 0.95 -0.75 4.36 4.59 3m7pA1 GLN 586 HB2 -0.07 0.05 0.13 -0.04 2.15 2.21 3m7pA1 GLN 586 HB3 -0.10 0.02 0.11 -0.04 2.02 2.01 3m7pA1 GLN 586 HG2 -0.08 0.02 -0.02 -0.04 2.40 2.28 3m7pA1 GLN 586 HG3 -0.08 -0.07 -0.10 -0.04 2.39 2.10 3m7pA1 GLN 586 HE21 -0.04 0.01 0.01 -0.04 6.97 6.91 3m7pA1 GLN 586 HE22 -0.05 0.00 0.01 -0.04 7.69 7.61 3m7pA1 CYS 587 H -0.48 0.55 0.41 -0.55 8.50 8.44 3m7pA1 CYS 587 HA -0.42 0.30 1.12 -0.75 4.58 4.83 3m7pA1 CYS 587 HB2 -2.80 -0.06 -0.09 -0.04 2.97 -0.02 3m7pA1 CYS 587 HB3 -1.99 0.01 -0.02 -0.04 2.97 0.92 3m7pA1 TYR 588 H -0.40 0.59 0.39 -0.55 8.29 8.32 3m7pA1 TYR 588 HA -0.32 0.25 0.87 -0.75 4.56 4.61 3m7pA1 TYR 588 HB2 -0.29 0.04 -0.25 -0.04 3.06 2.52 3m7pA1 TYR 588 HB3 -0.41 -0.06 -0.03 -0.04 2.98 2.44 3m7pA1 TYR 588 HD2 -0.90 -0.03 -0.24 -0.04 7.15 5.93 3m7pA1 TYR 588 HE2 -0.24 0.06 -0.17 -0.04 6.85 6.46 3m7pA1 CYS 589 H -0.73 0.54 0.19 -0.55 8.50 7.95 3m7pA1 CYS 589 HA 0.21 0.14 0.92 -0.75 4.58 5.09 3m7pA1 CYS 589 HB2 0.40 -0.03 -0.15 -0.04 2.97 3.14 3m7pA1 CYS 589 HB3 0.01 0.15 0.09 -0.04 2.97 3.17 3m7pA1 TYR 590 H 0.27 0.62 0.30 -0.55 8.29 8.94 3m7pA1 TYR 590 HA 0.16 0.07 0.60 -0.75 4.56 4.63 3m7pA1 TYR 590 HB2 0.15 0.18 0.05 -0.04 3.06 3.40 3m7pA1 TYR 590 HB3 0.11 -0.05 -0.08 -0.04 2.98 2.92 3m7pA1 TYR 590 HD2 0.10 0.02 -0.07 -0.04 7.15 7.16 3m7pA1 TYR 590 HE2 -0.47 0.01 -0.06 -0.04 6.85 6.29 3m7pA1 GLY 591 H 0.28 0.50 0.00 -0.55 8.43 8.67 3m7pA1 GLY 591 HA2 0.17 -0.01 0.22 -0.51 4.01 3.88 3m7pA1 GLY 591 HA3 0.13 0.16 0.62 -0.51 4.01 4.41 3m7pA1 ARG 592 H 0.12 0.42 0.03 -0.55 8.46 8.48 3m7pA1 ARG 592 HA 0.06 0.08 0.33 -0.75 4.34 4.05 3m7pA1 ARG 592 HB2 0.01 0.05 0.20 -0.04 1.90 2.12 3m7pA1 ARG 592 HB3 0.04 0.04 0.07 -0.04 1.80 1.91 3m7pA1 ARG 592 HG2 0.13 -0.17 -0.70 -0.04 1.67 0.89 3m7pA1 ARG 592 HG3 0.02 0.04 -0.11 -0.04 1.67 1.58 3m7pA1 ARG 592 HD2 -0.01 0.03 -0.07 -0.04 3.22 3.13 3m7pA1 ARG 592 HD3 0.10 0.03 -0.12 -0.04 3.22 3.18 3m7pA1 GLY 593 H 0.06 0.06 -0.19 -0.55 8.43 7.82 3m7pA1 GLY 593 HA2 0.05 -0.02 0.19 -0.51 4.01 3.71 3m7pA1 GLY 593 HA3 0.03 0.09 0.34 -0.51 4.01 3.95 3m7pA1 ILE 594 H 0.04 0.32 -0.59 -0.55 8.25 7.48 3m7pA1 ILE 594 HA 0.03 0.25 0.99 -0.75 4.18 4.70 3m7pA1 ILE 594 HB -0.11 -0.07 0.19 -0.04 1.89 1.86 3m7pA1 ILE 594 HG12 -0.08 0.20 0.06 -0.04 1.49 1.62 3m7pA1 ILE 594 HG13 -0.08 -0.07 -0.01 -0.04 1.21 1.01 3m7pA1 ILE 594 HG23 -0.05 0.03 -0.08 -0.04 0.93 0.78 3m7pA1 ILE 594 HD13 -0.58 -0.02 -0.00 -0.04 0.88 0.23 3m7pA1 GLY 595 H 0.11 0.38 0.06 -0.55 8.43 8.43 3m7pA1 GLY 595 HA2 0.19 -0.01 0.18 -0.51 4.01 3.85 3m7pA1 GLY 595 HA3 0.20 0.05 0.47 -0.51 4.01 4.21 3m7pA1 GLU 596 H 0.17 0.47 -0.11 -0.55 8.60 8.58 3m7pA1 GLU 596 HA 0.19 0.45 0.66 -0.75 4.29 4.84 3m7pA1 GLU 596 HB2 0.10 0.07 0.01 -0.04 2.09 2.23 3m7pA1 GLU 596 HB3 0.21 -0.15 -0.07 -0.04 1.99 1.94 3m7pA1 GLU 596 HG2 0.48 -0.09 -0.36 -0.04 2.34 2.33 3m7pA1 GLU 596 HG3 0.29 0.11 -0.07 -0.04 2.34 2.63 3m7pA1 TRP 597 H -0.23 0.63 0.49 -0.55 7.97 8.32 3m7pA1 TRP 597 HA 0.29 0.17 1.11 -0.75 4.62 5.44 3m7pA1 TRP 597 HB2 0.26 0.05 0.02 -0.04 3.23 3.53 3m7pA1 TRP 597 HB3 0.32 -0.08 -0.12 -0.04 3.23 3.32 3m7pA1 TRP 597 HD1 0.14 0.22 0.01 -0.04 7.22 7.55 3m7pA1 TRP 597 HE1 0.03 0.12 -0.00 -0.04 10.20 10.32 3m7pA1 TRP 597 HE3 -0.02 0.14 -0.45 -0.04 7.59 7.22 3m7pA1 TRP 597 HZ2 -0.01 0.04 0.08 -0.04 7.44 7.51 3m7pA1 TRP 597 HZ3 -0.13 0.03 -0.21 -0.04 7.13 6.78 3m7pA1 TRP 597 HH2 -0.08 -0.01 -0.05 -0.04 7.19 7.01 3m7pA1 HIS 598 H 0.40 0.43 0.40 -0.55 8.41 9.09 3m7pA1 HIS 598 HA -0.14 0.34 1.12 -0.75 4.63 5.19 3m7pA1 HIS 598 HB2 0.23 -0.05 0.08 -0.04 3.26 3.48 3m7pA1 HIS 598 HB3 0.02 0.10 0.19 -0.04 3.20 3.46 3m7pA1 HIS 598 HD2 0.28 -0.20 -0.68 -0.04 6.97 6.32 3m7pA1 HIS 598 HE1 0.07 -0.04 -0.06 -0.04 7.75 7.67 3m7pA1 CYS 599 H -0.21 0.61 0.44 -0.55 8.50 8.79 3m7pA1 CYS 599 HA -0.07 0.32 0.95 -0.75 4.58 5.02 3m7pA1 CYS 599 HB2 -0.05 -0.07 -0.02 -0.04 2.97 2.79 3m7pA1 CYS 599 HB3 0.01 0.02 -0.08 -0.04 2.97 2.88 3m7pA1 GLN 600 H 0.05 0.70 0.39 -0.55 8.47 9.06 3m7pA1 GLN 600 HA 0.11 0.21 0.75 -0.75 4.36 4.68 3m7pA1 GLN 600 HB2 0.03 -0.08 0.05 -0.04 2.15 2.11 3m7pA1 GLN 600 HB3 0.03 0.13 0.04 -0.04 2.02 2.18 3m7pA1 GLN 600 HG2 0.17 0.16 0.16 -0.04 2.40 2.85 3m7pA1 GLN 600 HG3 0.17 -0.07 -0.13 -0.04 2.39 2.32 3m7pA1 GLN 600 HE21 0.05 0.40 0.15 -0.04 6.97 7.53 3m7pA1 GLN 600 HE22 0.17 -0.13 -0.03 -0.04 7.69 7.67 3m7pA1 PRO 601 HA -0.61 0.14 0.71 -0.51 4.44 4.17 3m7pA1 PRO 601 HB2 -0.16 0.05 0.02 -0.04 2.28 2.15 3m7pA1 PRO 601 HB3 -0.38 0.03 0.15 -0.04 2.02 1.79 3m7pA1 PRO 601 HG2 -0.05 -0.05 0.16 -0.04 2.03 2.04 3m7pA1 PRO 601 HG3 -0.17 -0.00 0.08 -0.04 2.03 1.90 3m7pA1 PRO 601 HD2 0.00 0.12 0.25 -0.04 3.68 4.02 3m7pA1 PRO 601 HD3 0.10 0.23 0.16 -0.04 3.65 4.11 3m7pA1 LEU 602 H -0.26 0.64 0.29 -0.55 8.37 8.49 3m7pA1 LEU 602 HA -0.09 -0.01 0.49 -0.75 4.35 3.98 3m7pA1 LEU 602 HB2 -0.16 -0.07 -0.12 -0.04 1.64 1.25 3m7pA1 LEU 602 HB3 -0.15 -0.04 0.11 -0.04 1.64 1.52 3m7pA1 LEU 602 HG -0.08 -0.02 -0.07 -0.04 1.64 1.43 3m7pA1 LEU 602 HD13 -0.05 0.06 0.01 -0.04 0.93 0.91 3m7pA1 LEU 602 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 3m7pA1 GLN 603 H -0.06 0.10 0.20 -0.55 8.47 8.17 3m7pA1 GLN 603 HA -0.05 0.09 0.72 -0.75 4.36 4.38 3m7pA1 GLN 603 HB2 -0.03 0.07 0.10 -0.04 2.15 2.24 3m7pA1 GLN 603 HB3 -0.03 0.03 0.02 -0.04 2.02 1.99 3m7pA1 GLN 603 HG2 -0.02 -0.13 0.08 -0.04 2.40 2.28 3m7pA1 GLN 603 HG3 -0.03 0.03 0.06 -0.04 2.39 2.41 3m7pA1 GLN 603 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 3m7pA1 GLN 603 HE22 -0.02 0.14 -0.08 -0.04 7.69 7.70 3m7pA1 THR 604 H -0.03 0.09 0.05 -0.55 8.28 7.84 3m7pA1 THR 604 HA -0.02 0.20 0.56 -0.75 4.39 4.38 3m7pA1 THR 604 HB -0.01 0.02 0.05 -0.04 4.32 4.34 3m7pA1 THR 604 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08