============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 2 1.000 22.262 25.404 -3.602 -99.200 -91.000 HIS 6 0.900 19.593 34.406 0.950 -99.200 -91.000 PHE 24 1.000 11.381 17.480 25.932 -99.200 -91.000 HIS 39 0.900 -3.557 18.956 17.368 -99.200 -91.000 HIS 73 0.900 3.506 17.353 -11.981 -99.200 -91.000 TYR 77 0.840 15.334 17.949 -4.091 -99.200 -91.000 HIS 94 0.900 16.235 30.027 16.817 -99.200 -91.000 TRP 95 1.040 22.562 28.577 21.285 -99.200 -91.000 TRP6 95 1.020 23.528 28.374 23.441 -99.200 -91.000 PHE 106 1.000 20.144 27.755 27.674 -99.200 -91.000 PHE 109 1.000 13.681 28.617 36.890 -99.200 -91.000 TRP 110 1.040 6.249 27.530 31.964 -99.200 -91.000 TRP6 110 1.020 5.292 29.125 30.499 -99.200 -91.000 PHE 113 1.000 13.561 33.431 37.846 -99.200 -91.000 PHE 124 1.000 25.636 40.409 45.671 -99.200 -91.000 TYR 137 0.840 3.082 40.692 36.600 -99.200 -91.000 PHE 146 1.000 3.341 43.266 42.022 -99.200 -91.000 TYR 159 0.840 10.067 41.355 34.636 -99.200 -91.000 HIS 171 0.900 11.727 55.268 40.113 -99.200 -91.000 TYR 181 0.840 24.031 48.633 35.277 -99.200 -91.000 TYR 186 0.840 24.799 36.385 44.359 -99.200 -91.000 TYR 206 0.840 10.723 51.046 37.428 -99.200 -91.000 PHE 213 1.000 6.154 53.581 37.588 -99.200 -91.000 HIS 220 0.900 24.957 47.771 31.502 -99.200 -91.000 TYR 222 0.840 24.517 41.850 33.468 -99.200 -91.000 PHE 227 1.000 27.121 23.702 24.803 -99.200 -91.000 TYR 243 0.840 24.927 40.344 5.363 -99.200 -91.000 PHE 252 1.000 22.845 31.069 17.143 -99.200 -91.000 HIS 263 0.900 16.264 43.291 19.032 -99.200 -91.000 HIS 269 0.900 7.486 47.032 9.922 -99.200 -91.000 PHE 283 1.000 24.158 37.838 1.825 -99.200 -91.000 PHE 287 1.000 23.289 30.748 7.574 -99.200 -91.000 PHE 289 1.000 19.860 31.083 12.062 -99.200 -91.000 PHE 295 1.000 4.938 32.370 11.797 -99.200 -91.000 TYR 299 0.840 -0.871 35.720 16.127 -99.200 -91.000 HIS 301 0.900 5.144 30.898 24.503 -99.200 -91.000 HIS 306 0.900 -10.564 31.374 15.107 -99.200 -91.000 TYR 308 0.840 1.113 29.190 15.212 -99.200 -91.000 HIS 313 0.900 -3.683 33.401 3.430 -99.200 -91.000 PHE 315 1.000 7.125 32.834 5.460 -99.200 -91.000 HIS 338 0.900 9.721 26.342 19.892 -99.200 -91.000 TYR 344 0.840 -0.719 19.358 23.886 -99.200 -91.000 HIS 349 0.900 8.880 27.549 23.112 -99.200 -91.000 TYR 353 0.840 9.239 13.785 13.877 -99.200 -91.000 TYR 359 0.840 12.605 27.873 -5.475 -99.200 -91.000 PHE 363 1.000 16.513 23.011 -4.978 -99.200 -91.000 HIS 373 0.900 18.268 12.860 13.609 -99.200 -91.000 TYR 374 0.840 15.069 20.980 15.844 -99.200 -91.000 PHE 385 1.000 28.140 29.364 2.100 -99.200 -91.000 PHE 396 1.000 19.381 19.216 4.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m7vA1 THR 3 HA -0.19 -0.07 0.17 -0.75 4.39 3.54 3m7vA1 PHE 4 H -0.20 0.05 0.05 -0.55 8.34 7.69 3m7vA1 PHE 4 HA -0.08 0.16 0.93 -0.75 4.62 4.88 3m7vA1 PHE 4 HB2 -0.18 -0.09 0.03 -0.04 3.15 2.87 3m7vA1 PHE 4 HB3 -0.09 0.11 0.06 -0.04 3.06 3.10 3m7vA1 PHE 4 HD2 -0.08 0.02 -0.19 -0.04 7.28 6.99 3m7vA1 PHE 4 HE2 0.01 -0.04 -0.14 -0.04 7.38 7.17 3m7vA1 PHE 4 HZ 0.33 0.09 -0.17 -0.04 7.32 7.53 3m7vA1 ASN 5 H 0.07 0.40 0.27 -0.55 8.53 8.72 3m7vA1 ASN 5 HA 0.09 0.14 0.57 -0.75 4.76 4.81 3m7vA1 ASN 5 HB2 0.02 -0.03 0.14 -0.04 2.88 2.97 3m7vA1 ASN 5 HB3 0.02 -0.02 0.04 -0.04 2.79 2.80 3m7vA1 ASN 5 HD21 0.05 -0.11 0.08 -0.04 7.03 7.00 3m7vA1 ASN 5 HD22 0.01 0.21 0.17 -0.04 7.74 8.09 3m7vA1 ARG 6 H 0.05 0.22 0.11 -0.55 8.46 8.29 3m7vA1 ARG 6 HA 0.25 0.29 0.73 -0.75 4.34 4.86 3m7vA1 ARG 6 HB2 -0.23 -0.11 -0.03 -0.04 1.90 1.48 3m7vA1 ARG 6 HB3 -0.31 0.04 -0.04 -0.04 1.80 1.44 3m7vA1 ARG 6 HG2 -0.18 -0.02 -0.36 -0.04 1.67 1.07 3m7vA1 ARG 6 HG3 -0.13 -0.07 -0.41 -0.04 1.67 1.02 3m7vA1 ARG 6 HD2 -1.80 -0.07 -0.30 -0.04 3.22 1.01 3m7vA1 ARG 6 HD3 -0.57 0.20 -0.35 -0.04 3.22 2.45 3m7vA1 ILE 7 H 0.23 0.60 0.31 -0.55 8.25 8.84 3m7vA1 ILE 7 HA -0.11 0.25 1.01 -0.75 4.18 4.57 3m7vA1 ILE 7 HB 0.45 -0.05 0.08 -0.04 1.89 2.33 3m7vA1 ILE 7 HG12 -0.05 0.07 -0.10 -0.04 1.49 1.37 3m7vA1 ILE 7 HG13 0.14 0.07 -0.33 -0.04 1.21 1.04 3m7vA1 ILE 7 HG23 0.14 -0.03 -0.20 -0.04 0.93 0.80 3m7vA1 ILE 7 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.69 3m7vA1 HIS 8 H -0.04 0.82 0.35 -0.55 8.41 8.98 3m7vA1 HIS 8 HA 0.05 0.11 0.95 -0.75 4.63 4.99 3m7vA1 HIS 8 HB2 0.07 -0.03 0.16 -0.04 3.26 3.42 3m7vA1 HIS 8 HB3 0.07 -0.06 -0.03 -0.04 3.20 3.15 3m7vA1 HIS 8 HD2 0.01 0.02 -0.16 -0.04 6.97 6.80 3m7vA1 HIS 8 HE1 -0.08 0.10 -0.16 -0.04 7.75 7.57 3m7vA1 LEU 9 H -0.00 0.81 0.33 -0.55 8.37 8.96 3m7vA1 LEU 9 HA 0.13 0.24 1.00 -0.75 4.35 4.97 3m7vA1 LEU 9 HB2 0.22 0.03 0.01 -0.04 1.64 1.85 3m7vA1 LEU 9 HB3 -0.06 0.01 0.23 -0.04 1.64 1.79 3m7vA1 LEU 9 HG 0.14 -0.10 -0.32 -0.04 1.64 1.32 3m7vA1 LEU 9 HD13 0.07 0.04 -0.12 -0.04 0.93 0.88 3m7vA1 LEU 9 HD23 -0.39 -0.01 -0.12 -0.04 0.89 0.32 3m7vA1 VAL 10 H 0.12 0.89 0.43 -0.55 8.24 9.14 3m7vA1 VAL 10 HA 0.16 0.16 1.03 -0.75 4.13 4.73 3m7vA1 VAL 10 HB 0.11 0.01 0.15 -0.04 2.12 2.35 3m7vA1 VAL 10 HG13 0.04 -0.04 -0.18 -0.04 0.97 0.75 3m7vA1 VAL 10 HG23 0.16 0.02 -0.19 -0.04 0.95 0.89 3m7vA1 VAL 11 H 0.16 0.82 0.34 -0.55 8.24 9.01 3m7vA1 VAL 11 HA 0.01 0.26 0.89 -0.75 4.13 4.53 3m7vA1 VAL 11 HB 0.20 -0.07 0.20 -0.04 2.12 2.41 3m7vA1 VAL 11 HG13 -0.05 -0.05 -0.36 -0.04 0.97 0.47 3m7vA1 VAL 11 HG23 0.20 0.03 -0.19 -0.04 0.95 0.96 3m7vA1 LEU 12 H -0.14 0.86 0.30 -0.55 8.37 8.84 3m7vA1 LEU 12 HA -0.02 0.04 0.80 -0.75 4.35 4.42 3m7vA1 LEU 12 HB2 -0.41 0.04 0.25 -0.04 1.64 1.47 3m7vA1 LEU 12 HB3 -1.01 -0.04 0.10 -0.04 1.64 0.65 3m7vA1 LEU 12 HG -0.30 0.13 0.04 -0.04 1.64 1.47 3m7vA1 LEU 12 HD13 -0.40 0.01 -0.01 -0.04 0.93 0.48 3m7vA1 LEU 12 HD23 -0.81 -0.01 -0.09 -0.04 0.89 -0.07 3m7vA1 ASP 13 H 0.16 0.56 0.21 -0.55 8.40 8.79 3m7vA1 ASP 13 HA -0.07 -0.07 0.27 -0.75 4.63 4.01 3m7vA1 ASP 13 HB2 0.12 0.02 0.00 -0.04 2.71 2.82 3m7vA1 ASP 13 HB3 0.12 -0.10 0.20 -0.04 2.70 2.87 3m7vA1 SER 14 H -0.41 -0.05 0.27 -0.55 8.46 7.72 3m7vA1 SER 14 HA -0.66 0.13 0.08 -0.75 4.49 3.29 3m7vA1 SER 14 HB2 0.02 0.01 -0.25 -0.04 3.95 3.68 3m7vA1 SER 14 HB3 -0.05 -0.10 -0.38 -0.04 3.93 3.36 3m7vA1 VAL 15 H -0.21 0.38 -0.09 -0.55 8.24 7.78 3m7vA1 VAL 15 HA -0.03 0.02 0.42 -0.75 4.13 3.78 3m7vA1 VAL 15 HB -0.26 0.08 0.18 -0.04 2.12 2.08 3m7vA1 VAL 15 HG13 -0.16 0.00 -0.07 -0.04 0.97 0.70 3m7vA1 VAL 15 HG23 -0.56 0.00 -0.18 -0.04 0.95 0.18 3m7vA1 GLY 16 H -0.08 0.14 0.42 -0.55 8.43 8.37 3m7vA1 GLY 16 HA2 -0.06 0.29 0.34 -0.51 4.01 4.07 3m7vA1 GLY 16 HA3 -0.06 -0.16 0.32 -0.51 4.01 3.60 3m7vA1 ILE 17 H -0.00 0.72 0.14 -0.55 8.25 8.56 3m7vA1 ILE 17 HA -0.07 -0.03 0.79 -0.75 4.18 4.11 3m7vA1 ILE 17 HB -0.06 0.02 -0.17 -0.04 1.89 1.65 3m7vA1 ILE 17 HG12 -0.07 0.09 0.06 -0.04 1.49 1.52 3m7vA1 ILE 17 HG13 -0.07 -0.12 0.06 -0.04 1.21 1.03 3m7vA1 ILE 17 HG23 -0.03 0.03 -0.34 -0.04 0.93 0.55 3m7vA1 ILE 17 HD13 -0.06 0.03 -0.04 -0.04 0.88 0.77 3m7vA1 GLY 18 H -0.03 -0.10 -0.05 -0.55 8.43 7.70 3m7vA1 GLY 18 HA2 -0.08 -0.02 0.36 -0.51 4.01 3.77 3m7vA1 GLY 18 HA3 0.01 0.33 0.80 -0.51 4.01 4.64 3m7vA1 ALA 19 H -0.03 0.50 0.18 -0.55 8.40 8.51 3m7vA1 ALA 19 HA -0.06 0.01 0.43 -0.75 4.34 3.97 3m7vA1 ALA 19 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3m7vA1 ALA 20 H -0.12 0.46 0.30 -0.55 8.40 8.49 3m7vA1 ALA 20 HA -0.66 0.17 0.51 -0.75 4.34 3.60 3m7vA1 ALA 20 HB3 -0.31 -0.02 -0.11 -0.04 1.41 0.93 3m7vA1 PRO 21 HA -0.00 0.14 0.46 -0.51 4.44 4.53 3m7vA1 PRO 21 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 3m7vA1 PRO 21 HB3 0.02 0.07 0.09 -0.04 2.02 2.15 3m7vA1 PRO 21 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 3m7vA1 PRO 21 HG3 0.07 0.09 0.07 -0.04 2.03 2.23 3m7vA1 PRO 21 HD2 -0.41 0.06 0.18 -0.04 3.68 3.47 3m7vA1 PRO 21 HD3 -0.64 0.18 0.18 -0.04 3.65 3.33 3m7vA1 ASP 22 H -0.05 0.11 -0.29 -0.55 8.40 7.61 3m7vA1 ASP 22 HA 0.05 0.21 0.64 -0.75 4.63 4.77 3m7vA1 ASP 22 HB2 0.11 0.02 0.11 -0.04 2.71 2.91 3m7vA1 ASP 22 HB3 0.05 0.04 -0.02 -0.04 2.70 2.73 3m7vA1 ALA 23 H 0.02 0.61 -0.58 -0.55 8.40 7.90 3m7vA1 ALA 23 HA 0.11 -0.02 0.13 -0.75 4.34 3.81 3m7vA1 ALA 23 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.28 3m7vA1 ASN 24 H 0.07 0.22 -0.18 -0.55 8.53 8.09 3m7vA1 ASN 24 HA 0.08 -0.03 0.64 -0.75 4.76 4.70 3m7vA1 ASN 24 HB2 0.04 0.07 0.07 -0.04 2.88 3.01 3m7vA1 ASN 24 HB3 0.03 0.06 0.15 -0.04 2.79 2.99 3m7vA1 ASN 24 HD21 0.04 0.03 0.00 -0.04 7.03 7.07 3m7vA1 ASN 24 HD22 0.03 0.06 0.03 -0.04 7.74 7.82 3m7vA1 ASN 25 H 0.09 0.42 -0.37 -0.55 8.53 8.12 3m7vA1 ASN 25 HA -0.12 0.09 0.60 -0.75 4.76 4.58 3m7vA1 ASN 25 HB2 -0.11 0.17 0.07 -0.04 2.88 2.97 3m7vA1 ASN 25 HB3 -0.39 -0.03 0.12 -0.04 2.79 2.45 3m7vA1 ASN 25 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 3m7vA1 ASN 25 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 3m7vA1 PHE 26 H 0.18 0.40 -0.23 -0.55 8.34 8.15 3m7vA1 PHE 26 HA 0.01 0.16 0.83 -0.75 4.62 4.87 3m7vA1 PHE 26 HB2 0.01 0.02 0.14 -0.04 3.15 3.27 3m7vA1 PHE 26 HB3 0.02 -0.05 0.09 -0.04 3.06 3.08 3m7vA1 PHE 26 HD2 0.00 0.03 -0.07 -0.04 7.28 7.21 3m7vA1 PHE 26 HE2 -0.01 0.01 -0.16 -0.04 7.38 7.19 3m7vA1 PHE 26 HZ -0.01 0.03 -0.24 -0.04 7.32 7.06 3m7vA1 SER 27 H 0.15 0.19 0.17 -0.55 8.46 8.42 3m7vA1 SER 27 HA 0.11 0.26 0.80 -0.75 4.49 4.91 3m7vA1 SER 27 HB2 0.03 -0.11 -0.45 -0.04 3.95 3.37 3m7vA1 SER 27 HB3 0.03 0.14 -0.52 -0.04 3.93 3.54 3m7vA1 ASN 28 H 0.06 0.62 0.05 -0.55 8.53 8.71 3m7vA1 ASN 28 HA -0.09 0.04 0.80 -0.75 4.76 4.76 3m7vA1 ASN 28 HB2 0.24 0.06 -0.06 -0.04 2.88 3.07 3m7vA1 ASN 28 HB3 0.05 0.09 -0.29 -0.04 2.79 2.60 3m7vA1 ASN 28 HD21 0.07 0.32 -0.27 -0.04 7.03 7.11 3m7vA1 ASN 28 HD22 0.12 -0.14 -0.26 -0.04 7.74 7.41 3m7vA1 ALA 29 H -0.22 0.16 0.10 -0.55 8.40 7.90 3m7vA1 ALA 29 HA -0.12 0.06 0.33 -0.75 4.34 3.86 3m7vA1 ALA 29 HB3 -0.12 0.04 0.09 -0.04 1.41 1.37 3m7vA1 GLY 30 H -0.04 0.01 -0.33 -0.55 8.43 7.53 3m7vA1 GLY 30 HA2 -0.01 0.01 0.22 -0.51 4.01 3.71 3m7vA1 GLY 30 HA3 -0.02 0.17 0.48 -0.51 4.01 4.13 3m7vA1 VAL 31 H -0.02 0.49 -0.46 -0.55 8.24 7.70 3m7vA1 VAL 31 HA -0.01 0.19 0.68 -0.75 4.13 4.24 3m7vA1 VAL 31 HB -0.05 0.03 0.13 -0.04 2.12 2.19 3m7vA1 VAL 31 HG13 -0.10 0.04 -0.04 -0.04 0.97 0.82 3m7vA1 VAL 31 HG23 -0.09 0.02 -0.02 -0.04 0.95 0.82 3m7vA1 PRO 32 HA 0.09 0.33 0.71 -0.51 4.44 5.07 3m7vA1 PRO 32 HB2 0.08 -0.15 0.08 -0.04 2.28 2.25 3m7vA1 PRO 32 HB3 0.06 0.18 0.26 -0.04 2.02 2.48 3m7vA1 PRO 32 HG2 0.03 0.01 0.13 -0.04 2.03 2.16 3m7vA1 PRO 32 HG3 0.03 0.11 0.10 -0.04 2.03 2.23 3m7vA1 PRO 32 HD2 0.03 0.04 0.24 -0.04 3.68 3.95 3m7vA1 PRO 32 HD3 0.02 0.32 0.34 -0.04 3.65 4.28 3m7vA1 ASP 33 H 0.13 0.65 0.25 -0.55 8.40 8.89 3m7vA1 ASP 33 HA 0.11 0.11 0.29 -0.75 4.63 4.39 3m7vA1 ASP 33 HB2 0.10 0.34 0.16 -0.04 2.71 3.26 3m7vA1 ASP 33 HB3 -0.06 -0.16 0.18 -0.04 2.70 2.62 3m7vA1 GLY 34 H 0.11 0.18 -0.53 -0.55 8.43 7.65 3m7vA1 GLY 34 HA2 0.04 0.05 0.13 -0.51 4.01 3.71 3m7vA1 GLY 34 HA3 0.07 0.05 0.22 -0.51 4.01 3.84 3m7vA1 ALA 35 H 0.26 0.14 -0.37 -0.55 8.40 7.88 3m7vA1 ALA 35 HA 0.13 0.23 0.89 -0.75 4.34 4.84 3m7vA1 ALA 35 HB3 0.27 0.01 0.03 -0.04 1.41 1.67 3m7vA1 SER 36 H -0.13 0.48 -0.06 -0.55 8.46 8.21 3m7vA1 SER 36 HA -0.10 0.07 0.30 -0.75 4.49 4.01 3m7vA1 SER 36 HB2 -0.35 -0.23 0.02 -0.04 3.95 3.35 3m7vA1 SER 36 HB3 -0.99 0.08 0.08 -0.04 3.93 3.05 3m7vA1 ASP 37 H -0.13 0.09 -0.07 -0.55 8.40 7.75 3m7vA1 ASP 37 HA -0.18 -0.08 0.40 -0.75 4.63 4.03 3m7vA1 ASP 37 HB2 -0.32 0.32 -0.13 -0.04 2.71 2.54 3m7vA1 ASP 37 HB3 -1.19 0.06 -0.03 -0.04 2.70 1.50 3m7vA1 THR 38 H -0.13 0.09 -0.02 -0.55 8.28 7.67 3m7vA1 THR 38 HA -0.13 0.03 0.31 -0.75 4.39 3.85 3m7vA1 THR 38 HB -0.12 0.09 0.30 -0.04 4.32 4.55 3m7vA1 THR 38 HG23 -0.32 0.09 -0.05 -0.04 1.22 0.90 3m7vA1 LEU 39 H -0.14 0.56 0.08 -0.55 8.37 8.33 3m7vA1 LEU 39 HA -0.15 0.04 0.35 -0.75 4.35 3.84 3m7vA1 LEU 39 HB2 -0.09 0.03 0.16 -0.04 1.64 1.69 3m7vA1 LEU 39 HB3 -0.08 0.01 -0.05 -0.04 1.64 1.49 3m7vA1 LEU 39 HG -0.12 0.00 -0.01 -0.04 1.64 1.48 3m7vA1 LEU 39 HD13 -0.07 0.02 -0.09 -0.04 0.93 0.74 3m7vA1 LEU 39 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 3m7vA1 GLY 40 H -0.14 0.05 -0.35 -0.55 8.43 7.44 3m7vA1 GLY 40 HA2 -0.06 0.02 0.34 -0.51 4.01 3.80 3m7vA1 GLY 40 HA3 -0.12 0.13 0.19 -0.51 4.01 3.70 3m7vA1 HIS 41 H -0.13 0.54 -0.15 -0.55 8.41 8.11 3m7vA1 HIS 41 HA -0.03 0.11 0.46 -0.75 4.63 4.43 3m7vA1 HIS 41 HB2 -0.04 0.03 0.11 -0.04 3.26 3.32 3m7vA1 HIS 41 HB3 -0.01 -0.01 -0.02 -0.04 3.20 3.11 3m7vA1 HIS 41 HD2 -0.00 0.01 -0.15 -0.04 6.97 6.78 3m7vA1 HIS 41 HE1 0.11 0.40 0.01 -0.04 7.75 8.22 3m7vA1 ILE 42 H -0.05 0.48 -0.07 -0.55 8.25 8.06 3m7vA1 ILE 42 HA -0.05 0.00 0.51 -0.75 4.18 3.89 3m7vA1 ILE 42 HB -0.12 0.09 0.16 -0.04 1.89 1.98 3m7vA1 ILE 42 HG12 -0.16 -0.04 0.07 -0.04 1.49 1.32 3m7vA1 ILE 42 HG13 -0.20 0.03 0.12 -0.04 1.21 1.11 3m7vA1 ILE 42 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 3m7vA1 ILE 42 HD13 -0.75 -0.03 -0.11 -0.04 0.88 -0.05 3m7vA1 SER 43 H -0.04 0.59 -0.14 -0.55 8.46 8.32 3m7vA1 SER 43 HA -0.02 0.01 -0.00 -0.75 4.49 3.72 3m7vA1 SER 43 HB2 -0.03 0.09 0.05 -0.04 3.95 4.02 3m7vA1 SER 43 HB3 -0.02 0.09 0.14 -0.04 3.93 4.09 3m7vA1 LYS 44 H 0.01 0.37 -0.36 -0.55 8.42 7.88 3m7vA1 LYS 44 HA -0.00 0.00 0.35 -0.75 4.32 3.92 3m7vA1 LYS 44 HB2 0.05 0.21 0.16 -0.04 1.87 2.24 3m7vA1 LYS 44 HB3 0.03 0.00 -0.05 -0.04 1.79 1.73 3m7vA1 LYS 44 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 3m7vA1 LYS 44 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 3m7vA1 LYS 44 HD2 0.02 0.00 -0.02 -0.04 1.69 1.66 3m7vA1 LYS 44 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 3m7vA1 LYS 44 HE2 0.05 0.01 -0.04 -0.04 2.99 2.98 3m7vA1 LYS 44 HE3 0.12 0.00 -0.05 -0.04 2.99 3.02 3m7vA1 THR 45 H -0.02 0.33 -0.26 -0.55 8.28 7.78 3m7vA1 THR 45 HA -0.03 0.21 0.97 -0.75 4.39 4.78 3m7vA1 THR 45 HB -0.07 -0.05 -0.00 -0.04 4.32 4.16 3m7vA1 THR 45 HG23 -0.03 -0.00 -0.03 -0.04 1.22 1.12 3m7vA1 VAL 46 H -0.08 0.50 0.20 -0.55 8.24 8.31 3m7vA1 VAL 46 HA -0.12 0.19 0.87 -0.75 4.13 4.32 3m7vA1 VAL 46 HB -0.22 -0.04 0.10 -0.04 2.12 1.92 3m7vA1 VAL 46 HG13 -0.66 -0.05 -0.16 -0.04 0.97 0.06 3m7vA1 VAL 46 HG23 -0.10 0.09 -0.08 -0.04 0.95 0.82 3m7vA1 GLY 47 H -0.04 0.16 -0.10 -0.55 8.43 7.90 3m7vA1 GLY 47 HA2 -0.02 0.18 0.37 -0.51 4.01 4.03 3m7vA1 GLY 47 HA3 -0.03 0.11 0.69 -0.51 4.01 4.27 3m7vA1 LEU 48 H -0.02 0.25 -0.02 -0.55 8.37 8.03 3m7vA1 LEU 48 HA 0.01 0.06 0.45 -0.75 4.35 4.11 3m7vA1 LEU 48 HB2 -0.01 0.09 -0.30 -0.04 1.64 1.39 3m7vA1 LEU 48 HB3 -0.00 -0.05 -0.05 -0.04 1.64 1.49 3m7vA1 LEU 48 HG 0.03 -0.02 -0.34 -0.04 1.64 1.27 3m7vA1 LEU 48 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.90 3m7vA1 LEU 48 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 3m7vA1 ASN 49 H 0.02 0.20 0.02 -0.55 8.53 8.23 3m7vA1 ASN 49 HA 0.03 0.26 0.94 -0.75 4.76 5.23 3m7vA1 ASN 49 HB2 -0.04 0.02 0.02 -0.04 2.88 2.83 3m7vA1 ASN 49 HB3 -0.08 -0.02 0.20 -0.04 2.79 2.85 3m7vA1 ASN 49 HD21 0.09 0.02 -0.01 -0.04 7.03 7.09 3m7vA1 ASN 49 HD22 0.15 -0.02 0.02 -0.04 7.74 7.84 3m7vA1 VAL 50 H 0.05 0.30 -0.08 -0.55 8.24 7.96 3m7vA1 VAL 50 HA 0.08 0.21 0.83 -0.75 4.13 4.50 3m7vA1 VAL 50 HB 0.06 -0.11 0.11 -0.04 2.12 2.14 3m7vA1 VAL 50 HG13 0.11 0.01 -0.31 -0.04 0.97 0.74 3m7vA1 VAL 50 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 3m7vA1 PRO 51 HA 0.01 0.11 0.29 -0.51 4.44 4.34 3m7vA1 PRO 51 HB2 -0.01 0.09 -0.03 -0.04 2.28 2.29 3m7vA1 PRO 51 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 3m7vA1 PRO 51 HG2 -0.01 0.04 0.01 -0.04 2.03 2.04 3m7vA1 PRO 51 HG3 0.04 0.10 0.00 -0.04 2.03 2.13 3m7vA1 PRO 51 HD2 0.05 0.18 -0.03 -0.04 3.68 3.84 3m7vA1 PRO 51 HD3 0.08 0.09 -0.20 -0.04 3.65 3.57 3m7vA1 ASN 52 H -0.03 0.12 -0.24 -0.55 8.53 7.83 3m7vA1 ASN 52 HA -0.06 0.18 0.51 -0.75 4.76 4.63 3m7vA1 ASN 52 HB2 -0.10 0.00 0.11 -0.04 2.88 2.85 3m7vA1 ASN 52 HB3 -0.11 0.03 0.01 -0.04 2.79 2.68 3m7vA1 ASN 52 HD21 -0.09 0.01 -0.02 -0.04 7.03 6.89 3m7vA1 ASN 52 HD22 -0.12 0.28 -0.05 -0.04 7.74 7.81 3m7vA1 MET 53 H -0.01 0.09 -0.10 -0.55 8.47 7.90 3m7vA1 MET 53 HA 0.01 0.14 0.56 -0.75 4.52 4.47 3m7vA1 MET 53 HB2 0.04 0.06 0.11 -0.04 2.15 2.31 3m7vA1 MET 53 HB3 0.03 -0.01 0.02 -0.04 2.03 2.04 3m7vA1 MET 53 HG2 0.10 0.06 -0.01 -0.04 2.63 2.74 3m7vA1 MET 53 HG3 0.07 -0.04 0.01 -0.04 2.56 2.56 3m7vA1 MET 53 HE3 0.14 -0.01 -0.01 -0.04 2.10 2.18 3m7vA1 ALA 54 H -0.00 0.45 -0.22 -0.55 8.40 8.09 3m7vA1 ALA 54 HA -0.00 -0.19 0.35 -0.75 4.34 3.74 3m7vA1 ALA 54 HB3 -0.00 0.07 0.01 -0.04 1.41 1.45 3m7vA1 LYS 55 H -0.02 0.38 -0.26 -0.55 8.42 7.97 3m7vA1 LYS 55 HA -0.01 0.06 0.34 -0.75 4.32 3.96 3m7vA1 LYS 55 HB2 -0.02 0.03 0.13 -0.04 1.87 1.96 3m7vA1 LYS 55 HB3 -0.05 0.08 0.13 -0.04 1.79 1.91 3m7vA1 LYS 55 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 3m7vA1 LYS 55 HG3 -0.03 -0.01 -0.12 -0.04 1.46 1.27 3m7vA1 LYS 55 HD2 0.01 0.03 0.07 -0.04 1.69 1.76 3m7vA1 LYS 55 HD3 0.00 -0.07 0.00 -0.04 1.68 1.58 3m7vA1 LYS 55 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 3m7vA1 LYS 55 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 3m7vA1 ILE 56 H -0.03 0.29 -0.22 -0.55 8.25 7.74 3m7vA1 ILE 56 HA 0.02 -0.06 0.54 -0.75 4.18 3.94 3m7vA1 ILE 56 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 3m7vA1 ILE 56 HG12 -0.12 0.04 -0.04 -0.04 1.49 1.33 3m7vA1 ILE 56 HG13 -0.09 0.15 0.07 -0.04 1.21 1.30 3m7vA1 ILE 56 HG23 0.11 0.00 -0.17 -0.04 0.93 0.83 3m7vA1 ILE 56 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.65 3m7vA1 GLY 57 H 0.00 0.33 -0.09 -0.55 8.43 8.12 3m7vA1 GLY 57 HA2 -0.01 0.16 0.13 -0.51 4.01 3.78 3m7vA1 GLY 57 HA3 -0.01 0.21 0.77 -0.51 4.01 4.48 3m7vA1 LEU 58 H -0.00 0.44 0.13 -0.55 8.37 8.40 3m7vA1 LEU 58 HA -0.02 0.06 0.24 -0.75 4.35 3.88 3m7vA1 LEU 58 HB2 0.00 -0.02 -0.06 -0.04 1.64 1.53 3m7vA1 LEU 58 HB3 -0.00 -0.04 -0.12 -0.04 1.64 1.43 3m7vA1 LEU 58 HG -0.02 0.05 -0.23 -0.04 1.64 1.40 3m7vA1 LEU 58 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 3m7vA1 LEU 58 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.73 3m7vA1 GLY 59 H -0.02 0.11 -0.24 -0.55 8.43 7.74 3m7vA1 GLY 59 HA2 -0.03 0.03 0.39 -0.51 4.01 3.90 3m7vA1 GLY 59 HA3 -0.02 0.26 -0.01 -0.51 4.01 3.72 3m7vA1 ASN 60 H -0.03 0.54 -0.45 -0.55 8.53 8.05 3m7vA1 ASN 60 HA -0.04 0.09 0.76 -0.75 4.76 4.82 3m7vA1 ASN 60 HB2 -0.03 0.19 0.07 -0.04 2.88 3.06 3m7vA1 ASN 60 HB3 -0.04 -0.04 0.05 -0.04 2.79 2.72 3m7vA1 ASN 60 HD21 -0.05 0.38 0.13 -0.04 7.03 7.46 3m7vA1 ASN 60 HD22 -0.04 0.05 0.06 -0.04 7.74 7.77 3m7vA1 ILE 61 H -0.04 0.30 -0.12 -0.55 8.25 7.84 3m7vA1 ILE 61 HA -0.06 0.05 0.38 -0.75 4.18 3.80 3m7vA1 ILE 61 HB -0.06 0.03 0.08 -0.04 1.89 1.89 3m7vA1 ILE 61 HG12 -0.05 -0.04 -0.04 -0.04 1.49 1.32 3m7vA1 ILE 61 HG13 -0.04 0.08 0.05 -0.04 1.21 1.26 3m7vA1 ILE 61 HG23 -0.10 -0.03 -0.28 -0.04 0.93 0.48 3m7vA1 ILE 61 HD13 -0.05 -0.03 0.07 -0.04 0.88 0.82 3m7vA1 PRO 62 HA -0.07 0.07 0.36 -0.51 4.44 4.29 3m7vA1 PRO 62 HB2 -0.12 -0.07 0.01 -0.04 2.28 2.06 3m7vA1 PRO 62 HB3 -0.07 0.03 0.05 -0.04 2.02 1.98 3m7vA1 PRO 62 HG2 -0.09 -0.04 0.11 -0.04 2.03 1.97 3m7vA1 PRO 62 HG3 -0.06 0.11 0.10 -0.04 2.03 2.13 3m7vA1 PRO 62 HD2 -0.11 -0.08 0.16 -0.04 3.68 3.62 3m7vA1 PRO 62 HD3 -0.07 0.24 0.25 -0.04 3.65 4.02 3m7vA1 ARG 63 H -0.06 0.34 0.16 -0.55 8.46 8.35 3m7vA1 ARG 63 HA -0.10 0.08 0.64 -0.75 4.34 4.21 3m7vA1 ARG 63 HB2 -0.06 0.01 -0.22 -0.04 1.90 1.60 3m7vA1 ARG 63 HB3 -0.06 -0.06 -0.06 -0.04 1.80 1.58 3m7vA1 ARG 63 HG2 -0.09 0.02 0.00 -0.04 1.67 1.57 3m7vA1 ARG 63 HG3 -0.09 0.16 -0.55 -0.04 1.67 1.15 3m7vA1 ARG 63 HD2 -0.07 -0.09 -0.06 -0.04 3.22 2.96 3m7vA1 ARG 63 HD3 -0.06 0.00 -0.08 -0.04 3.22 3.04 3m7vA1 ASP 64 H -0.04 0.12 0.10 -0.55 8.40 8.03 3m7vA1 ASP 64 HA -0.02 0.09 0.45 -0.75 4.63 4.39 3m7vA1 ASP 64 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 3m7vA1 ASP 64 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72 3m7vA1 THR 65 H -0.03 0.09 -0.08 -0.55 8.28 7.71 3m7vA1 THR 65 HA -0.02 0.26 0.81 -0.75 4.39 4.69 3m7vA1 THR 65 HB -0.01 0.06 0.03 -0.04 4.32 4.37 3m7vA1 THR 65 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 3m7vA1 PRO 66 HA -0.03 0.06 0.28 -0.51 4.44 4.23 3m7vA1 PRO 66 HB2 -0.02 0.15 -0.08 -0.04 2.28 2.28 3m7vA1 PRO 66 HB3 -0.03 0.07 0.04 -0.04 2.02 2.06 3m7vA1 PRO 66 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.95 3m7vA1 PRO 66 HG3 -0.02 0.04 0.02 -0.04 2.03 2.03 3m7vA1 PRO 66 HD2 -0.01 0.05 0.15 -0.04 3.68 3.82 3m7vA1 PRO 66 HD3 -0.02 0.20 0.10 -0.04 3.65 3.89 3m7vA1 LEU 67 H -0.03 0.18 0.09 -0.55 8.37 8.06 3m7vA1 LEU 67 HA -0.03 -0.02 0.52 -0.75 4.35 4.06 3m7vA1 LEU 67 HB2 -0.03 0.19 0.10 -0.04 1.64 1.86 3m7vA1 LEU 67 HB3 -0.03 -0.12 -0.06 -0.04 1.64 1.39 3m7vA1 LEU 67 HG -0.05 0.12 0.02 -0.04 1.64 1.69 3m7vA1 LEU 67 HD13 -0.04 0.01 -0.12 -0.04 0.93 0.75 3m7vA1 LEU 67 HD23 -0.06 -0.01 -0.18 -0.04 0.89 0.60 3m7vA1 LYS 68 H -0.02 0.08 0.10 -0.55 8.42 8.02 3m7vA1 LYS 68 HA -0.01 0.15 0.05 -0.75 4.32 3.76 3m7vA1 LYS 68 HB2 -0.00 0.03 0.04 -0.04 1.87 1.89 3m7vA1 LYS 68 HB3 -0.01 -0.06 -0.11 -0.04 1.79 1.57 3m7vA1 LYS 68 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 3m7vA1 LYS 68 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 3m7vA1 LYS 68 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.64 3m7vA1 LYS 68 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 3m7vA1 LYS 68 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.91 3m7vA1 LYS 68 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 3m7vA1 THR 69 H -0.01 -0.05 -0.32 -0.55 8.28 7.35 3m7vA1 THR 69 HA -0.01 0.26 0.73 -0.75 4.39 4.61 3m7vA1 THR 69 HB -0.01 0.02 0.16 -0.04 4.32 4.45 3m7vA1 THR 69 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 3m7vA1 VAL 70 H -0.01 0.32 -0.48 -0.55 8.24 7.52 3m7vA1 VAL 70 HA -0.00 0.16 0.79 -0.75 4.13 4.33 3m7vA1 VAL 70 HB -0.02 -0.02 0.05 -0.04 2.12 2.09 3m7vA1 VAL 70 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 3m7vA1 VAL 70 HG23 -0.00 -0.04 -0.24 -0.04 0.95 0.62 3m7vA1 PRO 71 HA -0.01 0.05 0.40 -0.51 4.44 4.37 3m7vA1 PRO 71 HB2 -0.01 0.11 -0.07 -0.04 2.28 2.27 3m7vA1 PRO 71 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 3m7vA1 PRO 71 HG2 -0.00 0.00 -0.01 -0.04 2.03 1.98 3m7vA1 PRO 71 HG3 -0.01 0.05 -0.03 -0.04 2.03 2.01 3m7vA1 PRO 71 HD2 -0.00 0.03 0.06 -0.04 3.68 3.72 3m7vA1 PRO 71 HD3 -0.00 0.19 -0.45 -0.04 3.65 3.34 3m7vA1 ALA 72 H -0.02 0.06 0.12 -0.55 8.40 8.02 3m7vA1 ALA 72 HA -0.03 0.07 0.21 -0.75 4.34 3.84 3m7vA1 ALA 72 HB3 -0.03 0.02 0.01 -0.04 1.41 1.36 3m7vA1 GLU 73 H -0.03 0.21 -0.05 -0.55 8.60 8.19 3m7vA1 GLU 73 HA -0.01 0.09 0.73 -0.75 4.29 4.34 3m7vA1 GLU 73 HB2 -0.01 0.05 -0.17 -0.04 2.09 1.92 3m7vA1 GLU 73 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 3m7vA1 GLU 73 HG2 0.00 0.15 -0.07 -0.04 2.34 2.38 3m7vA1 GLU 73 HG3 -0.00 -0.06 -0.54 -0.04 2.34 1.69 3m7vA1 ASN 74 H -0.05 0.15 -0.01 -0.55 8.53 8.07 3m7vA1 ASN 74 HA -0.16 0.12 0.45 -0.75 4.76 4.42 3m7vA1 ASN 74 HB2 -0.16 -0.02 0.03 -0.04 2.88 2.69 3m7vA1 ASN 74 HB3 -0.37 0.03 0.05 -0.04 2.79 2.45 3m7vA1 ASN 74 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 3m7vA1 ASN 74 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.65 3m7vA1 HIS 75 H -0.01 -0.01 -0.34 -0.55 8.41 7.50 3m7vA1 HIS 75 HA -0.02 0.24 0.72 -0.75 4.63 4.82 3m7vA1 HIS 75 HB2 -0.01 -0.08 0.11 -0.04 3.26 3.24 3m7vA1 HIS 75 HB3 -0.01 0.06 0.09 -0.04 3.20 3.30 3m7vA1 HIS 75 HD2 -0.01 -0.07 -0.11 -0.04 6.97 6.74 3m7vA1 HIS 75 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 3m7vA1 PRO 76 HA 0.01 0.22 0.45 -0.51 4.44 4.61 3m7vA1 PRO 76 HB2 -0.03 0.15 0.13 -0.04 2.28 2.49 3m7vA1 PRO 76 HB3 -0.03 -0.05 0.04 -0.04 2.02 1.94 3m7vA1 PRO 76 HG2 -0.09 -0.02 0.00 -0.04 2.03 1.88 3m7vA1 PRO 76 HG3 -0.07 -0.00 0.06 -0.04 2.03 1.98 3m7vA1 PRO 76 HD2 -0.06 0.10 -0.04 -0.04 3.68 3.64 3m7vA1 PRO 76 HD3 -0.08 0.17 -0.38 -0.04 3.65 3.32 3m7vA1 THR 77 H 0.03 0.33 0.35 -0.55 8.28 8.44 3m7vA1 THR 77 HA 0.10 0.21 0.83 -0.75 4.39 4.78 3m7vA1 THR 77 HB 0.20 -0.01 0.11 -0.04 4.32 4.57 3m7vA1 THR 77 HG23 0.03 0.00 -0.04 -0.04 1.22 1.16 3m7vA1 GLY 78 H 0.07 0.27 0.25 -0.55 8.43 8.48 3m7vA1 GLY 78 HA2 0.42 0.19 1.05 -0.51 4.01 5.16 3m7vA1 GLY 78 HA3 0.30 0.06 0.55 -0.51 4.01 4.40 3m7vA1 TYR 79 H 0.33 0.43 0.38 -0.55 8.29 8.88 3m7vA1 TYR 79 HA -0.04 0.35 0.94 -0.75 4.56 5.06 3m7vA1 TYR 79 HB2 -0.08 -0.08 0.06 -0.04 3.06 2.92 3m7vA1 TYR 79 HB3 -0.11 -0.03 -0.11 -0.04 2.98 2.68 3m7vA1 TYR 79 HD2 -0.55 -0.05 -0.25 -0.04 7.15 6.26 3m7vA1 TYR 79 HE2 -0.47 0.02 -0.18 -0.04 6.85 6.18 3m7vA1 VAL 80 H 0.05 0.53 0.45 -0.55 8.24 8.71 3m7vA1 VAL 80 HA -0.00 0.27 1.07 -0.75 4.13 4.70 3m7vA1 VAL 80 HB -0.02 -0.01 0.12 -0.04 2.12 2.17 3m7vA1 VAL 80 HG13 0.02 -0.05 -0.35 -0.04 0.97 0.55 3m7vA1 VAL 80 HG23 -0.02 0.08 -0.12 -0.04 0.95 0.84 3m7vA1 THR 81 H -0.07 0.50 0.40 -0.55 8.28 8.55 3m7vA1 THR 81 HA -0.08 0.11 0.22 -0.75 4.39 3.89 3m7vA1 THR 81 HB -0.11 0.08 0.17 -0.04 4.32 4.42 3m7vA1 THR 81 HG23 -0.18 -0.00 -0.20 -0.04 1.22 0.80 3m7vA1 LYS 82 H -0.11 0.23 0.23 -0.55 8.42 8.21 3m7vA1 LYS 82 HA -0.05 0.23 0.74 -0.75 4.32 4.48 3m7vA1 LYS 82 HB2 -0.07 -0.08 -0.01 -0.04 1.87 1.67 3m7vA1 LYS 82 HB3 -0.12 0.04 -0.02 -0.04 1.79 1.65 3m7vA1 LYS 82 HG2 -0.24 0.01 0.05 -0.04 1.46 1.24 3m7vA1 LYS 82 HG3 -0.40 -0.07 -0.09 -0.04 1.46 0.85 3m7vA1 LYS 82 HD2 -0.65 -0.12 -0.10 -0.04 1.69 0.79 3m7vA1 LYS 82 HD3 -0.30 0.18 -0.05 -0.04 1.68 1.46 3m7vA1 LYS 82 HE2 -0.46 -0.02 -0.01 -0.04 2.99 2.45 3m7vA1 LYS 82 HE3 -1.52 -0.11 -0.05 -0.04 2.99 1.27 3m7vA1 LEU 83 H 0.08 0.60 0.27 -0.55 8.37 8.77 3m7vA1 LEU 83 HA 0.08 0.19 0.55 -0.75 4.35 4.41 3m7vA1 LEU 83 HB2 0.09 -0.01 -0.11 -0.04 1.64 1.57 3m7vA1 LEU 83 HB3 0.23 -0.15 -0.54 -0.04 1.64 1.13 3m7vA1 LEU 83 HG -0.00 0.03 -0.42 -0.04 1.64 1.20 3m7vA1 LEU 83 HD13 0.06 0.02 -0.13 -0.04 0.93 0.84 3m7vA1 LEU 83 HD23 0.04 0.06 -0.28 -0.04 0.89 0.67 3m7vA1 GLU 84 H 0.07 0.50 0.38 -0.55 8.60 9.00 3m7vA1 GLU 84 HA 0.03 0.06 0.73 -0.75 4.29 4.36 3m7vA1 GLU 84 HB2 0.09 0.05 0.04 -0.04 2.09 2.23 3m7vA1 GLU 84 HB3 -0.20 0.04 0.16 -0.04 1.99 1.95 3m7vA1 GLU 84 HG2 -0.05 0.16 -0.19 -0.04 2.34 2.21 3m7vA1 GLU 84 HG3 -0.31 -0.09 0.04 -0.04 2.34 1.94 3m7vA1 GLU 85 H -0.19 0.18 0.16 -0.55 8.60 8.21 3m7vA1 GLU 85 HA -0.82 -0.08 0.66 -0.75 4.29 3.29 3m7vA1 GLU 85 HB2 -0.74 0.04 0.12 -0.04 2.09 1.48 3m7vA1 GLU 85 HB3 -0.33 0.05 0.07 -0.04 1.99 1.75 3m7vA1 GLU 85 HG2 -0.29 0.09 -0.03 -0.04 2.34 2.07 3m7vA1 GLU 85 HG3 -0.91 -0.11 0.11 -0.04 2.34 1.39 3m7vA1 VAL 86 H -0.15 -0.02 0.25 -0.55 8.24 7.78 3m7vA1 VAL 86 HA 0.01 0.19 0.72 -0.75 4.13 4.29 3m7vA1 VAL 86 HB 0.01 -0.09 0.11 -0.04 2.12 2.11 3m7vA1 VAL 86 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 3m7vA1 VAL 86 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 3m7vA1 SER 87 H -0.04 -0.09 0.16 -0.55 8.46 7.94 3m7vA1 SER 87 HA 0.06 0.13 0.47 -0.75 4.49 4.40 3m7vA1 SER 87 HB2 0.03 0.03 0.09 -0.04 3.95 4.05 3m7vA1 SER 87 HB3 0.09 0.03 0.15 -0.04 3.93 4.16 3m7vA1 LEU 88 H 0.08 0.54 0.28 -0.55 8.37 8.72 3m7vA1 LEU 88 HA 0.22 0.16 0.38 -0.75 4.35 4.36 3m7vA1 LEU 88 HB2 0.05 -0.02 0.08 -0.04 1.64 1.71 3m7vA1 LEU 88 HB3 0.05 0.02 0.18 -0.04 1.64 1.85 3m7vA1 LEU 88 HG 0.04 -0.02 0.14 -0.04 1.64 1.76 3m7vA1 LEU 88 HD13 0.00 0.04 0.09 -0.04 0.93 1.02 3m7vA1 LEU 88 HD23 0.06 0.02 -0.10 -0.04 0.89 0.84 3m7vA1 GLY 89 H 0.10 0.10 -0.46 -0.55 8.43 7.63 3m7vA1 GLY 89 HA2 0.27 0.26 0.89 -0.51 4.01 4.93 3m7vA1 GLY 89 HA3 0.13 -0.11 0.25 -0.51 4.01 3.77 3m7vA1 LYS 90 H 0.10 0.18 0.11 -0.55 8.42 8.26 3m7vA1 LYS 90 HA -0.04 0.25 0.81 -0.75 4.32 4.60 3m7vA1 LYS 90 HB2 -0.08 -0.04 0.03 -0.04 1.87 1.73 3m7vA1 LYS 90 HB3 -0.46 0.06 -0.12 -0.04 1.79 1.23 3m7vA1 LYS 90 HG2 0.13 0.04 -0.01 -0.04 1.46 1.58 3m7vA1 LYS 90 HG3 0.06 -0.02 -0.16 -0.04 1.46 1.31 3m7vA1 LYS 90 HD2 0.04 -0.08 -0.46 -0.04 1.69 1.15 3m7vA1 LYS 90 HD3 -0.11 -0.06 -0.15 -0.04 1.68 1.32 3m7vA1 LYS 90 HE2 0.30 -0.04 0.04 -0.04 2.99 3.25 3m7vA1 LYS 90 HE3 0.16 -0.04 -0.01 -0.04 2.99 3.05 3m7vA1 ASP 91 H 0.07 0.03 -0.04 -0.55 8.40 7.91 3m7vA1 ASP 91 HA 0.09 0.18 0.61 -0.75 4.63 4.76 3m7vA1 ASP 91 HB2 -0.05 -0.05 0.15 -0.04 2.71 2.72 3m7vA1 ASP 91 HB3 0.01 0.17 0.10 -0.04 2.70 2.93 3m7vA1 THR 92 H 0.12 0.18 0.14 -0.55 8.28 8.18 3m7vA1 THR 92 HA 0.31 0.10 0.30 -0.75 4.39 4.34 3m7vA1 THR 92 HB 0.24 0.02 0.08 -0.04 4.32 4.62 3m7vA1 THR 92 HG23 -0.05 0.02 0.06 -0.04 1.22 1.21 3m7vA1 MET 93 H -0.22 0.09 -0.08 -0.55 8.47 7.71 3m7vA1 MET 93 HA -0.44 0.12 0.39 -0.75 4.52 3.84 3m7vA1 MET 93 HB2 -0.90 -0.08 0.09 -0.04 2.15 1.22 3m7vA1 MET 93 HB3 -1.34 0.17 -0.00 -0.04 2.03 0.82 3m7vA1 MET 93 HG2 -0.44 0.08 0.04 -0.04 2.63 2.27 3m7vA1 MET 93 HG3 -0.42 -0.16 0.05 -0.04 2.56 1.98 3m7vA1 MET 93 HE3 -0.50 0.09 0.06 -0.04 2.10 1.71 3m7vA1 THR 94 H -0.12 0.03 -0.21 -0.55 8.28 7.44 3m7vA1 THR 94 HA 0.03 0.08 0.37 -0.75 4.39 4.11 3m7vA1 THR 94 HB 0.09 0.05 -0.06 -0.04 4.32 4.36 3m7vA1 THR 94 HG23 0.11 -0.01 -0.12 -0.04 1.22 1.16 3m7vA1 GLY 95 H 0.16 0.43 -0.30 -0.55 8.43 8.17 3m7vA1 GLY 95 HA2 0.35 0.01 0.31 -0.51 4.01 4.17 3m7vA1 GLY 95 HA3 0.31 0.20 0.33 -0.51 4.01 4.33 3m7vA1 HIS 96 H 0.32 0.46 -0.16 -0.55 8.41 8.49 3m7vA1 HIS 96 HA 0.39 0.03 0.40 -0.75 4.63 4.70 3m7vA1 HIS 96 HB2 0.05 0.12 0.11 -0.04 3.26 3.50 3m7vA1 HIS 96 HB3 0.43 0.01 -0.08 -0.04 3.20 3.51 3m7vA1 HIS 96 HD2 0.04 0.04 -0.11 -0.04 6.97 6.90 3m7vA1 HIS 96 HE1 0.06 -0.12 -0.06 -0.04 7.75 7.59 3m7vA1 TRP 97 H 0.33 0.63 -0.07 -0.55 7.97 8.31 3m7vA1 TRP 97 HA 0.26 0.05 0.39 -0.75 4.62 4.56 3m7vA1 TRP 97 HB2 0.11 0.06 0.11 -0.04 3.23 3.46 3m7vA1 TRP 97 HB3 0.04 -0.08 -0.04 -0.04 3.23 3.11 3m7vA1 TRP 97 HD1 -0.88 -0.15 -0.12 -0.04 7.22 6.02 3m7vA1 TRP 97 HE1 -0.53 0.42 -0.01 -0.04 10.20 10.04 3m7vA1 TRP 97 HE3 0.10 -0.07 -0.08 -0.04 7.59 7.50 3m7vA1 TRP 97 HZ2 -0.00 0.28 -0.18 -0.04 7.44 7.49 3m7vA1 TRP 97 HZ3 0.42 0.01 -0.04 -0.04 7.13 7.47 3m7vA1 TRP 97 HH2 0.31 0.15 -0.33 -0.04 7.19 7.27 3m7vA1 GLU 98 H 0.37 0.58 -0.21 -0.55 8.60 8.80 3m7vA1 GLU 98 HA 0.24 0.22 0.65 -0.75 4.29 4.64 3m7vA1 GLU 98 HB2 0.20 0.01 0.18 -0.04 2.09 2.44 3m7vA1 GLU 98 HB3 0.33 0.11 0.13 -0.04 1.99 2.52 3m7vA1 GLU 98 HG2 0.22 -0.13 -0.11 -0.04 2.34 2.28 3m7vA1 GLU 98 HG3 0.14 0.22 0.14 -0.04 2.34 2.80 3m7vA1 ILE 99 H 0.36 0.54 -0.10 -0.55 8.25 8.49 3m7vA1 ILE 99 HA 0.20 0.04 0.30 -0.75 4.18 3.97 3m7vA1 ILE 99 HB 0.30 0.09 0.19 -0.04 1.89 2.43 3m7vA1 ILE 99 HG12 -0.06 -0.01 0.06 -0.04 1.49 1.43 3m7vA1 ILE 99 HG13 0.14 0.09 0.11 -0.04 1.21 1.51 3m7vA1 ILE 99 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 3m7vA1 ILE 99 HD13 -0.18 0.00 -0.14 -0.04 0.88 0.52 3m7vA1 MET 100 H 0.37 0.37 -0.47 -0.55 8.47 8.20 3m7vA1 MET 100 HA 0.05 0.13 0.72 -0.75 4.52 4.67 3m7vA1 MET 100 HB2 0.48 0.13 0.13 -0.04 2.15 2.85 3m7vA1 MET 100 HB3 0.11 -0.25 0.25 -0.04 2.03 2.09 3m7vA1 MET 100 HG2 0.37 0.02 -0.13 -0.04 2.63 2.85 3m7vA1 MET 100 HG3 0.11 -0.01 -0.04 -0.04 2.56 2.58 3m7vA1 MET 100 HE3 -0.32 0.05 -0.19 -0.04 2.10 1.60 3m7vA1 GLY 101 H 0.17 0.38 -0.31 -0.55 8.43 8.13 3m7vA1 GLY 101 HA2 0.08 0.11 0.31 -0.51 4.01 4.00 3m7vA1 GLY 101 HA3 0.04 0.07 0.69 -0.51 4.01 4.29 3m7vA1 LEU 102 H 0.15 0.55 0.13 -0.55 8.37 8.66 3m7vA1 LEU 102 HA 0.05 0.15 0.91 -0.75 4.35 4.70 3m7vA1 LEU 102 HB2 0.16 -0.08 -0.21 -0.04 1.64 1.47 3m7vA1 LEU 102 HB3 -0.07 0.02 -0.10 -0.04 1.64 1.45 3m7vA1 LEU 102 HG -0.07 0.05 -0.09 -0.04 1.64 1.49 3m7vA1 LEU 102 HD13 -0.77 0.03 -0.04 -0.04 0.93 0.11 3m7vA1 LEU 102 HD23 -0.15 0.04 -0.31 -0.04 0.89 0.43 3m7vA1 ASN 103 H 0.17 0.27 0.09 -0.55 8.53 8.51 3m7vA1 ASN 103 HA 0.14 0.03 0.74 -0.75 4.76 4.91 3m7vA1 ASN 103 HB2 0.08 0.02 -0.05 -0.04 2.88 2.90 3m7vA1 ASN 103 HB3 0.13 0.05 0.12 -0.04 2.79 3.04 3m7vA1 ASN 103 HD21 0.04 0.05 -0.10 -0.04 7.03 6.97 3m7vA1 ASN 103 HD22 0.05 0.05 -0.06 -0.04 7.74 7.73 3m7vA1 ILE 104 H 0.19 0.14 0.03 -0.55 8.25 8.05 3m7vA1 ILE 104 HA 0.37 0.19 0.74 -0.75 4.18 4.73 3m7vA1 ILE 104 HB 0.19 -0.08 0.13 -0.04 1.89 2.09 3m7vA1 ILE 104 HG12 0.37 -0.02 -0.06 -0.04 1.49 1.74 3m7vA1 ILE 104 HG13 0.73 0.10 -0.10 -0.04 1.21 1.91 3m7vA1 ILE 104 HG23 0.06 0.00 -0.30 -0.04 0.93 0.65 3m7vA1 ILE 104 HD13 0.41 -0.02 -0.32 -0.04 0.88 0.91 3m7vA1 THR 105 H 0.03 0.26 0.09 -0.55 8.28 8.12 3m7vA1 THR 105 HA 0.02 0.12 0.85 -0.75 4.39 4.63 3m7vA1 THR 105 HB -0.01 0.05 0.13 -0.04 4.32 4.45 3m7vA1 THR 105 HG23 0.03 0.01 -0.17 -0.04 1.22 1.05 3m7vA1 GLU 106 H -0.07 0.02 -0.16 -0.55 8.60 7.85 3m7vA1 GLU 106 HA -0.09 0.26 0.82 -0.75 4.29 4.53 3m7vA1 GLU 106 HB2 -0.20 -0.04 0.14 -0.04 2.09 1.95 3m7vA1 GLU 106 HB3 -0.15 0.02 0.07 -0.04 1.99 1.89 3m7vA1 GLU 106 HG2 -0.13 -0.09 -0.17 -0.04 2.34 1.90 3m7vA1 GLU 106 HG3 -0.14 0.05 0.01 -0.04 2.34 2.22 3m7vA1 PRO 107 HA -0.10 -0.09 0.31 -0.51 4.44 4.05 3m7vA1 PRO 107 HB2 0.05 0.08 -0.11 -0.04 2.28 2.27 3m7vA1 PRO 107 HB3 0.06 -0.12 -0.39 -0.04 2.02 1.53 3m7vA1 PRO 107 HG2 -0.02 0.03 -0.01 -0.04 2.03 1.99 3m7vA1 PRO 107 HG3 0.02 0.23 -0.07 -0.04 2.03 2.17 3m7vA1 PRO 107 HD2 -0.05 0.15 0.07 -0.04 3.68 3.82 3m7vA1 PRO 107 HD3 -0.02 0.11 -0.44 -0.04 3.65 3.26 3m7vA1 PHE 108 H -0.01 -0.08 0.12 -0.55 8.34 7.82 3m7vA1 PHE 108 HA -0.02 0.15 0.39 -0.75 4.62 4.38 3m7vA1 PHE 108 HB2 -0.09 -0.22 0.10 -0.04 3.15 2.89 3m7vA1 PHE 108 HB3 -0.06 0.17 0.07 -0.04 3.06 3.20 3m7vA1 PHE 108 HD2 -0.11 -0.05 -0.18 -0.04 7.28 6.90 3m7vA1 PHE 108 HE2 -0.37 0.05 -0.12 -0.04 7.38 6.90 3m7vA1 PHE 108 HZ -0.58 0.08 -0.08 -0.04 7.32 6.70 3m7vA1 ASP 109 H 0.09 0.42 0.25 -0.55 8.40 8.61 3m7vA1 ASP 109 HA -0.15 0.06 0.70 -0.75 4.63 4.49 3m7vA1 ASP 109 HB2 0.02 -0.02 -0.06 -0.04 2.71 2.61 3m7vA1 ASP 109 HB3 -0.68 0.12 -0.00 -0.04 2.70 2.09 3m7vA1 THR 110 H -0.29 0.17 0.19 -0.55 8.28 7.80 3m7vA1 THR 110 HA -0.22 0.20 0.66 -0.75 4.39 4.28 3m7vA1 THR 110 HB -0.51 0.01 0.00 -0.04 4.32 3.78 3m7vA1 THR 110 HG23 -0.14 0.00 -0.16 -0.04 1.22 0.89 3m7vA1 PHE 111 H -0.36 0.24 -0.07 -0.55 8.34 7.59 3m7vA1 PHE 111 HA -0.12 0.20 0.80 -0.75 4.62 4.75 3m7vA1 PHE 111 HB2 -0.58 -0.00 -0.08 -0.04 3.15 2.46 3m7vA1 PHE 111 HB3 -0.45 0.16 -0.29 -0.04 3.06 2.44 3m7vA1 PHE 111 HD2 0.01 0.06 -0.17 -0.04 7.28 7.14 3m7vA1 PHE 111 HE2 0.12 0.03 -0.13 -0.04 7.38 7.35 3m7vA1 PHE 111 HZ 0.09 0.12 0.12 -0.04 7.32 7.62 3m7vA1 TRP 112 H 0.06 0.18 0.00 -0.55 7.97 7.67 3m7vA1 TRP 112 HA -0.03 0.08 0.42 -0.75 4.62 4.33 3m7vA1 TRP 112 HB2 -0.02 0.00 0.10 -0.04 3.23 3.27 3m7vA1 TRP 112 HB3 -0.01 0.05 0.06 -0.04 3.23 3.28 3m7vA1 TRP 112 HD1 -0.05 0.05 -0.00 -0.04 7.22 7.18 3m7vA1 TRP 112 HE1 -0.05 0.01 0.04 -0.04 10.20 10.16 3m7vA1 TRP 112 HE3 -0.02 0.06 0.03 -0.04 7.59 7.62 3m7vA1 TRP 112 HZ2 -0.03 -0.06 0.09 -0.04 7.44 7.40 3m7vA1 TRP 112 HZ3 -0.04 0.04 -0.02 -0.04 7.13 7.07 3m7vA1 TRP 112 HH2 -0.06 0.11 0.02 -0.04 7.19 7.22 3m7vA1 ASN 113 H 0.15 0.06 -0.22 -0.55 8.53 7.98 3m7vA1 ASN 113 HA 0.08 0.20 0.81 -0.75 4.76 5.10 3m7vA1 ASN 113 HB2 0.08 0.02 0.05 -0.04 2.88 3.00 3m7vA1 ASN 113 HB3 0.06 0.04 0.16 -0.04 2.79 3.01 3m7vA1 ASN 113 HD21 0.09 -0.04 -0.03 -0.04 7.03 7.02 3m7vA1 ASN 113 HD22 0.10 0.04 0.00 -0.04 7.74 7.84 3m7vA1 GLY 114 H -0.06 0.30 -0.48 -0.55 8.43 7.65 3m7vA1 GLY 114 HA2 -0.33 -0.07 0.07 -0.51 4.01 3.17 3m7vA1 GLY 114 HA3 -0.10 0.40 0.36 -0.51 4.01 4.16 3m7vA1 PHE 115 H -0.34 0.09 0.00 -0.55 8.34 7.54 3m7vA1 PHE 115 HA -0.59 0.12 0.57 -0.75 4.62 3.97 3m7vA1 PHE 115 HB2 -0.19 -0.03 0.01 -0.04 3.15 2.90 3m7vA1 PHE 115 HB3 -0.35 0.01 0.02 -0.04 3.06 2.69 3m7vA1 PHE 115 HD2 -0.86 0.03 -0.10 -0.04 7.28 6.30 3m7vA1 PHE 115 HE2 -0.20 0.03 -0.21 -0.04 7.38 6.96 3m7vA1 PHE 115 HZ -0.13 0.24 0.03 -0.04 7.32 7.42 3m7vA1 PRO 116 HA 0.05 0.19 0.50 -0.51 4.44 4.67 3m7vA1 PRO 116 HB2 0.06 -0.12 0.07 -0.04 2.28 2.24 3m7vA1 PRO 116 HB3 0.11 0.12 0.12 -0.04 2.02 2.33 3m7vA1 PRO 116 HG2 0.04 -0.13 0.04 -0.04 2.03 1.93 3m7vA1 PRO 116 HG3 0.18 0.16 0.06 -0.04 2.03 2.39 3m7vA1 PRO 116 HD2 -0.14 0.06 0.18 -0.04 3.68 3.73 3m7vA1 PRO 116 HD3 -0.07 0.23 0.20 -0.04 3.65 3.97 3m7vA1 GLU 117 H 0.03 0.20 0.17 -0.55 8.60 8.46 3m7vA1 GLU 117 HA 0.02 0.08 0.36 -0.75 4.29 3.99 3m7vA1 GLU 117 HB2 0.03 0.01 0.16 -0.04 2.09 2.25 3m7vA1 GLU 117 HB3 0.02 0.05 -0.06 -0.04 1.99 1.96 3m7vA1 GLU 117 HG2 0.02 0.04 0.07 -0.04 2.34 2.44 3m7vA1 GLU 117 HG3 0.02 0.04 0.05 -0.04 2.34 2.40 3m7vA1 GLU 118 H 0.02 0.09 -0.23 -0.55 8.60 7.94 3m7vA1 GLU 118 HA 0.01 0.08 0.37 -0.75 4.29 4.01 3m7vA1 GLU 118 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 3m7vA1 GLU 118 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 3m7vA1 GLU 118 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 3m7vA1 GLU 118 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 3m7vA1 ILE 119 H -0.01 0.19 -0.27 -0.55 8.25 7.61 3m7vA1 ILE 119 HA -0.06 0.14 0.44 -0.75 4.18 3.95 3m7vA1 ILE 119 HB -0.08 0.07 0.07 -0.04 1.89 1.90 3m7vA1 ILE 119 HG12 -0.05 -0.12 -0.04 -0.04 1.49 1.24 3m7vA1 ILE 119 HG13 -0.13 0.00 0.01 -0.04 1.21 1.05 3m7vA1 ILE 119 HG23 -0.28 0.01 -0.18 -0.04 0.93 0.43 3m7vA1 ILE 119 HD13 -0.14 0.03 -0.03 -0.04 0.88 0.71 3m7vA1 ILE 120 H -0.01 0.45 -0.09 -0.55 8.25 8.05 3m7vA1 ILE 120 HA -0.01 0.04 0.33 -0.75 4.18 3.78 3m7vA1 ILE 120 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 3m7vA1 ILE 120 HG12 0.05 0.14 -0.18 -0.04 1.49 1.46 3m7vA1 ILE 120 HG13 0.04 0.05 -0.07 -0.04 1.21 1.18 3m7vA1 ILE 120 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.75 3m7vA1 ILE 120 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.76 3m7vA1 SER 121 H 0.01 0.64 -0.06 -0.55 8.46 8.50 3m7vA1 SER 121 HA 0.02 -0.02 0.36 -0.75 4.49 4.09 3m7vA1 SER 121 HB2 0.02 0.01 0.14 -0.04 3.95 4.07 3m7vA1 SER 121 HB3 0.02 0.06 0.09 -0.04 3.93 4.06 3m7vA1 LYS 122 H 0.04 0.39 -0.37 -0.55 8.42 7.92 3m7vA1 LYS 122 HA 0.08 -0.01 0.46 -0.75 4.32 4.10 3m7vA1 LYS 122 HB2 0.06 0.18 0.20 -0.04 1.87 2.26 3m7vA1 LYS 122 HB3 0.25 -0.03 -0.03 -0.04 1.79 1.93 3m7vA1 LYS 122 HG2 0.10 -0.07 0.04 -0.04 1.46 1.48 3m7vA1 LYS 122 HG3 0.04 0.03 0.10 -0.04 1.46 1.60 3m7vA1 LYS 122 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 3m7vA1 LYS 122 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3m7vA1 LYS 122 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 3m7vA1 LYS 122 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 3m7vA1 ILE 123 H 0.07 0.50 -0.10 -0.55 8.25 8.18 3m7vA1 ILE 123 HA 0.23 0.03 0.43 -0.75 4.18 4.12 3m7vA1 ILE 123 HB 0.02 0.05 0.11 -0.04 1.89 2.04 3m7vA1 ILE 123 HG12 0.10 -0.02 -0.04 -0.04 1.49 1.49 3m7vA1 ILE 123 HG13 0.03 0.16 0.04 -0.04 1.21 1.39 3m7vA1 ILE 123 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.81 3m7vA1 ILE 123 HD13 -0.14 -0.03 -0.11 -0.04 0.88 0.56 3m7vA1 GLU 124 H 0.04 0.58 -0.11 -0.55 8.60 8.56 3m7vA1 GLU 124 HA 0.01 0.24 0.51 -0.75 4.29 4.29 3m7vA1 GLU 124 HB2 0.01 0.12 0.14 -0.04 2.09 2.32 3m7vA1 GLU 124 HB3 0.00 -0.06 -0.07 -0.04 1.99 1.82 3m7vA1 GLU 124 HG2 0.00 0.04 0.14 -0.04 2.34 2.48 3m7vA1 GLU 124 HG3 0.01 0.18 0.02 -0.04 2.34 2.51 3m7vA1 LYS 125 H 0.03 0.48 -0.14 -0.55 8.42 8.24 3m7vA1 LYS 125 HA -0.02 0.01 0.37 -0.75 4.32 3.93 3m7vA1 PHE 126 H 0.05 0.59 -0.08 -0.55 8.34 8.35 3m7vA1 PHE 126 HA -0.25 0.01 0.41 -0.75 4.62 4.03 3m7vA1 PHE 126 HB2 -0.93 -0.01 0.10 -0.04 3.15 2.27 3m7vA1 PHE 126 HB3 -0.41 0.04 0.15 -0.04 3.06 2.80 3m7vA1 PHE 126 HD2 -0.32 -0.00 -0.05 -0.04 7.28 6.87 3m7vA1 PHE 126 HE2 -0.09 -0.05 -0.20 -0.04 7.38 7.00 3m7vA1 PHE 126 HZ -0.04 -0.04 -0.07 -0.04 7.32 7.12 3m7vA1 SER 127 H 0.00 0.54 -0.19 -0.55 8.46 8.26 3m7vA1 SER 127 HA -0.31 0.04 0.45 -0.75 4.49 3.92 3m7vA1 SER 127 HB2 -0.04 -0.07 0.03 -0.04 3.95 3.82 3m7vA1 SER 127 HB3 0.06 -0.05 0.07 -0.04 3.93 3.98 3m7vA1 GLY 128 H -0.08 0.48 -0.19 -0.55 8.43 8.09 3m7vA1 GLY 128 HA2 -0.06 -0.01 0.29 -0.51 4.01 3.73 3m7vA1 GLY 128 HA3 -0.09 0.04 0.59 -0.51 4.01 4.04 3m7vA1 ARG 129 H -0.04 0.16 -0.14 -0.55 8.46 7.89 3m7vA1 ARG 129 HA -0.03 0.17 0.84 -0.75 4.34 4.56 3m7vA1 ARG 129 HB2 -0.02 -0.09 -0.07 -0.04 1.90 1.68 3m7vA1 ARG 129 HB3 -0.02 0.03 -0.07 -0.04 1.80 1.69 3m7vA1 ARG 129 HG2 -0.04 0.07 -0.09 -0.04 1.67 1.57 3m7vA1 ARG 129 HG3 -0.05 0.08 -0.37 -0.04 1.67 1.29 3m7vA1 ARG 129 HD2 -0.03 -0.12 -0.10 -0.04 3.22 2.93 3m7vA1 ARG 129 HD3 -0.03 0.18 -0.05 -0.04 3.22 3.28 3m7vA1 LYS 130 H -0.02 0.17 0.09 -0.55 8.42 8.12 3m7vA1 LYS 130 HA -0.01 0.09 0.61 -0.75 4.32 4.26 3m7vA1 LYS 130 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 3m7vA1 LYS 130 HB3 -0.01 0.04 0.01 -0.04 1.79 1.78 3m7vA1 LYS 130 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.42 3m7vA1 LYS 130 HG3 -0.01 0.00 -0.00 -0.04 1.46 1.42 3m7vA1 LYS 130 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 3m7vA1 LYS 130 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 3m7vA1 LYS 130 HE2 -0.01 0.05 -0.14 -0.04 2.99 2.85 3m7vA1 LYS 130 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 3m7vA1 VAL 131 H -0.01 0.14 0.16 -0.55 8.24 7.99 3m7vA1 VAL 131 HA -0.02 0.22 0.86 -0.75 4.13 4.44 3m7vA1 VAL 131 HB -0.00 -0.05 0.03 -0.04 2.12 2.06 3m7vA1 VAL 131 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 3m7vA1 VAL 131 HG23 -0.00 0.02 -0.10 -0.04 0.95 0.83 3m7vA1 ILE 132 H -0.06 0.66 0.20 -0.55 8.25 8.50 3m7vA1 ILE 132 HA -0.07 0.05 0.56 -0.75 4.18 3.97 3m7vA1 ILE 132 HB -0.24 0.02 0.20 -0.04 1.89 1.83 3m7vA1 ILE 132 HG12 -0.03 -0.01 -0.07 -0.04 1.49 1.33 3m7vA1 ILE 132 HG13 -0.04 0.12 -0.12 -0.04 1.21 1.13 3m7vA1 ILE 132 HG23 -0.44 -0.06 -0.08 -0.04 0.93 0.31 3m7vA1 ILE 132 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.71 3m7vA1 ARG 133 H -0.05 0.24 0.22 -0.55 8.46 8.32 3m7vA1 ARG 133 HA -0.03 0.09 0.29 -0.75 4.34 3.93 3m7vA1 ARG 133 HB2 -0.01 -0.03 0.16 -0.04 1.90 1.98 3m7vA1 ARG 133 HB3 -0.00 0.05 -0.03 -0.04 1.80 1.78 3m7vA1 ARG 133 HG2 0.00 0.00 0.06 -0.04 1.67 1.69 3m7vA1 ARG 133 HG3 0.00 0.02 0.04 -0.04 1.67 1.70 3m7vA1 ARG 133 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.14 3m7vA1 ARG 133 HD3 -0.02 0.10 -0.05 -0.04 3.22 3.22 3m7vA1 GLU 134 H -0.10 0.05 -0.19 -0.55 8.60 7.81 3m7vA1 GLU 134 HA 0.03 0.14 0.42 -0.75 4.29 4.12 3m7vA1 GLU 134 HB2 -0.03 -0.02 -0.03 -0.04 2.09 1.97 3m7vA1 GLU 134 HB3 0.23 0.04 0.03 -0.04 1.99 2.25 3m7vA1 GLU 134 HG2 0.13 0.03 0.00 -0.04 2.34 2.46 3m7vA1 GLU 134 HG3 0.06 0.03 -0.01 -0.04 2.34 2.38 3m7vA1 ALA 135 H -0.37 0.31 -0.37 -0.55 8.40 7.43 3m7vA1 ALA 135 HA -0.07 0.14 0.68 -0.75 4.34 4.33 3m7vA1 ALA 135 HB3 -0.70 -0.01 0.01 -0.04 1.41 0.66 3m7vA1 ASN 136 H -0.05 0.24 -0.32 -0.55 8.53 7.86 3m7vA1 ASN 136 HA 0.06 0.29 0.70 -0.75 4.76 5.07 3m7vA1 ASN 136 HB2 0.02 -0.05 0.08 -0.04 2.88 2.89 3m7vA1 ASN 136 HB3 0.00 0.15 0.26 -0.04 2.79 3.17 3m7vA1 ASN 136 HD21 0.03 0.23 0.09 -0.04 7.03 7.34 3m7vA1 ASN 136 HD22 0.02 -0.01 0.06 -0.04 7.74 7.77 3m7vA1 LYS 137 H 0.10 0.50 0.38 -0.55 8.42 8.85 3m7vA1 LYS 137 HA -0.04 0.02 0.40 -0.75 4.32 3.95 3m7vA1 LYS 137 HB2 0.05 0.02 0.08 -0.04 1.87 1.97 3m7vA1 LYS 137 HB3 0.05 0.15 -0.52 -0.04 1.79 1.44 3m7vA1 LYS 137 HG2 0.26 -0.05 -0.39 -0.04 1.46 1.23 3m7vA1 LYS 137 HG3 0.04 0.15 -0.15 -0.04 1.46 1.45 3m7vA1 LYS 137 HD2 0.18 0.23 -0.20 -0.04 1.69 1.86 3m7vA1 LYS 137 HD3 0.08 -0.09 -0.06 -0.04 1.68 1.57 3m7vA1 LYS 137 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.91 3m7vA1 LYS 137 HE3 0.06 0.05 -0.12 -0.04 2.99 2.94 3m7vA1 PRO 138 HA 0.02 0.14 0.37 -0.51 4.44 4.46 3m7vA1 PRO 138 HB2 0.06 0.02 0.03 -0.04 2.28 2.35 3m7vA1 PRO 138 HB3 -0.04 -0.12 -0.03 -0.04 2.02 1.78 3m7vA1 PRO 138 HG2 0.21 0.04 0.12 -0.04 2.03 2.36 3m7vA1 PRO 138 HG3 -0.21 -0.00 -0.05 -0.04 2.03 1.72 3m7vA1 PRO 138 HD2 0.06 0.20 0.27 -0.04 3.68 4.17 3m7vA1 PRO 138 HD3 -0.04 0.13 0.11 -0.04 3.65 3.81 3m7vA1 TYR 139 H 0.16 0.45 0.33 -0.55 8.29 8.68 3m7vA1 TYR 139 HA 0.01 0.03 0.69 -0.75 4.56 4.53 3m7vA1 TYR 139 HB2 0.05 0.21 -0.36 -0.04 3.06 2.91 3m7vA1 TYR 139 HB3 -0.18 -0.09 -0.18 -0.04 2.98 2.50 3m7vA1 TYR 139 HD2 -0.00 0.02 -0.06 -0.04 7.15 7.07 3m7vA1 TYR 139 HE2 0.13 0.03 -0.11 -0.04 6.85 6.86 3m7vA1 SER 140 H 0.13 0.15 0.15 -0.55 8.46 8.34 3m7vA1 SER 140 HA 0.06 0.10 0.64 -0.75 4.49 4.54 3m7vA1 SER 140 HB2 0.03 0.08 0.15 -0.04 3.95 4.16 3m7vA1 SER 140 HB3 0.04 0.12 0.20 -0.04 3.93 4.25 3m7vA1 GLY 141 H 0.05 0.18 0.18 -0.55 8.43 8.29 3m7vA1 GLY 141 HA2 -0.42 0.14 0.30 -0.51 4.01 3.51 3m7vA1 GLY 141 HA3 0.01 0.07 0.29 -0.51 4.01 3.88 3m7vA1 THR 142 H -0.04 -0.00 -0.44 -0.55 8.28 7.24 3m7vA1 THR 142 HA -0.08 0.15 0.43 -0.75 4.39 4.13 3m7vA1 THR 142 HB -0.01 -0.07 0.06 -0.04 4.32 4.27 3m7vA1 THR 142 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.03 3m7vA1 ALA 143 H 0.00 0.07 -0.02 -0.55 8.40 7.91 3m7vA1 ALA 143 HA 0.01 0.09 0.44 -0.75 4.34 4.12 3m7vA1 ALA 143 HB3 0.17 0.03 0.10 -0.04 1.41 1.67 3m7vA1 VAL 144 H -0.20 0.43 -0.36 -0.55 8.24 7.56 3m7vA1 VAL 144 HA -0.56 0.08 0.34 -0.75 4.13 3.23 3m7vA1 VAL 144 HB -0.77 0.06 -0.09 -0.04 2.12 1.28 3m7vA1 VAL 144 HG13 -0.83 0.04 -0.16 -0.04 0.97 -0.02 3m7vA1 VAL 144 HG23 -0.70 0.02 -0.08 -0.04 0.95 0.15 3m7vA1 ILE 145 H -0.31 0.36 -0.20 -0.55 8.25 7.55 3m7vA1 ILE 145 HA -0.48 0.03 0.38 -0.75 4.18 3.35 3m7vA1 ASP 146 H -0.10 0.43 -0.30 -0.55 8.40 7.88 3m7vA1 ASP 146 HA 0.24 -0.04 0.49 -0.75 4.63 4.57 3m7vA1 ASP 146 HB2 -0.00 0.06 0.17 -0.04 2.71 2.90 3m7vA1 ASP 146 HB3 0.02 -0.00 0.01 -0.04 2.70 2.69 3m7vA1 ASP 147 H -0.13 0.62 -0.04 -0.55 8.40 8.31 3m7vA1 ASP 147 HA -0.20 0.05 0.39 -0.75 4.63 4.11 3m7vA1 ASP 147 HB2 -0.34 0.02 0.12 -0.04 2.71 2.47 3m7vA1 ASP 147 HB3 -0.73 -0.04 0.00 -0.04 2.70 1.90 3m7vA1 PHE 148 H -0.07 0.46 -0.11 -0.55 8.34 8.07 3m7vA1 PHE 148 HA -0.02 0.17 0.93 -0.75 4.62 4.94 3m7vA1 PHE 148 HB2 -0.14 0.12 -0.03 -0.04 3.15 3.06 3m7vA1 PHE 148 HB3 -0.05 -0.06 0.03 -0.04 3.06 2.93 3m7vA1 PHE 148 HD2 -0.18 0.01 -0.04 -0.04 7.28 7.04 3m7vA1 PHE 148 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.23 3m7vA1 PHE 148 HZ 0.09 0.07 -0.20 -0.04 7.32 7.24 3m7vA1 GLY 149 H -0.07 0.33 -0.11 -0.55 8.43 8.04 3m7vA1 GLY 149 HA2 0.04 -0.01 0.43 -0.51 4.01 3.96 3m7vA1 GLY 149 HA3 -0.29 0.20 0.31 -0.51 4.01 3.71 3m7vA1 PRO 150 HA 0.18 0.05 0.39 -0.51 4.44 4.55 3m7vA1 PRO 150 HB2 0.07 0.03 -0.00 -0.04 2.28 2.34 3m7vA1 PRO 150 HB3 0.09 0.04 0.05 -0.04 2.02 2.15 3m7vA1 PRO 150 HG2 0.07 0.17 0.02 -0.04 2.03 2.25 3m7vA1 PRO 150 HG3 0.18 -0.06 0.07 -0.04 2.03 2.18 3m7vA1 PRO 150 HD2 0.08 0.09 -0.28 -0.04 3.68 3.53 3m7vA1 PRO 150 HD3 0.39 0.12 0.08 -0.04 3.65 4.19 3m7vA1 ARG 151 H 0.09 0.17 -0.32 -0.55 8.46 7.84 3m7vA1 ARG 151 HA 0.06 0.04 0.44 -0.75 4.34 4.13 3m7vA1 ARG 151 HB2 0.11 -0.00 0.09 -0.04 1.90 2.06 3m7vA1 ARG 151 HB3 0.17 0.20 0.11 -0.04 1.80 2.24 3m7vA1 ARG 151 HG2 0.08 -0.00 -0.21 -0.04 1.67 1.49 3m7vA1 ARG 151 HG3 0.07 -0.03 0.04 -0.04 1.67 1.71 3m7vA1 ARG 151 HD2 0.11 0.00 0.00 -0.04 3.22 3.30 3m7vA1 ARG 151 HD3 0.24 0.01 -0.00 -0.04 3.22 3.43 3m7vA1 GLN 152 H 0.09 0.50 -0.13 -0.55 8.47 8.38 3m7vA1 GLN 152 HA 0.04 -0.05 0.37 -0.75 4.36 3.96 3m7vA1 GLN 152 HB2 0.07 0.01 0.01 -0.04 2.15 2.20 3m7vA1 GLN 152 HB3 0.10 0.04 0.15 -0.04 2.02 2.27 3m7vA1 GLN 152 HG2 0.02 -0.08 -0.24 -0.04 2.40 2.05 3m7vA1 GLN 152 HG3 0.02 0.25 -0.02 -0.04 2.39 2.60 3m7vA1 GLN 152 HE21 0.08 0.32 0.22 -0.04 6.97 7.55 3m7vA1 GLN 152 HE22 0.03 0.47 0.15 -0.04 7.69 8.31 3m7vA1 MET 153 H 0.06 0.56 -0.19 -0.55 8.47 8.34 3m7vA1 MET 153 HA -0.09 0.00 0.42 -0.75 4.52 4.10 3m7vA1 MET 153 HB2 0.04 0.14 0.12 -0.04 2.15 2.41 3m7vA1 MET 153 HB3 -0.07 -0.03 0.04 -0.04 2.03 1.93 3m7vA1 MET 153 HG2 -0.36 -0.08 -0.03 -0.04 2.63 2.12 3m7vA1 MET 153 HG3 0.09 0.11 -0.05 -0.04 2.56 2.67 3m7vA1 MET 153 HE3 -0.07 0.01 0.01 -0.04 2.10 2.00 3m7vA1 GLU 154 H 0.02 0.28 -0.30 -0.55 8.60 8.06 3m7vA1 GLU 154 HA -0.01 0.09 0.57 -0.75 4.29 4.19 3m7vA1 GLU 154 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 3m7vA1 GLU 154 HB3 0.01 -0.05 0.06 -0.04 1.99 1.96 3m7vA1 GLU 154 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 3m7vA1 GLU 154 HG3 0.03 0.32 0.11 -0.04 2.34 2.75 3m7vA1 THR 155 H 0.01 0.34 0.04 -0.55 8.28 8.12 3m7vA1 THR 155 HA -0.00 0.19 0.60 -0.75 4.39 4.43 3m7vA1 THR 155 HB 0.00 -0.02 0.09 -0.04 4.32 4.35 3m7vA1 THR 155 HG23 0.02 0.01 -0.01 -0.04 1.22 1.19 3m7vA1 GLY 156 H -0.01 0.45 -0.04 -0.55 8.43 8.29 3m7vA1 GLY 156 HA2 -0.03 0.05 0.30 -0.51 4.01 3.82 3m7vA1 GLY 156 HA3 -0.03 0.09 0.51 -0.51 4.01 4.08 3m7vA1 GLU 157 H -0.00 -0.09 -0.42 -0.55 8.60 7.55 3m7vA1 GLU 157 HA -0.01 0.09 0.37 -0.75 4.29 3.99 3m7vA1 GLU 157 HB2 0.01 -0.11 -0.08 -0.04 2.09 1.86 3m7vA1 GLU 157 HB3 -0.01 0.03 -0.12 -0.04 1.99 1.85 3m7vA1 GLU 157 HG2 -0.01 -0.04 -0.08 -0.04 2.34 2.17 3m7vA1 GLU 157 HG3 -0.00 0.06 -0.10 -0.04 2.34 2.26 3m7vA1 LEU 158 H -0.01 0.57 0.21 -0.55 8.37 8.59 3m7vA1 LEU 158 HA 0.01 0.16 0.66 -0.75 4.35 4.42 3m7vA1 LEU 158 HB2 -0.00 -0.08 -0.07 -0.04 1.64 1.45 3m7vA1 LEU 158 HB3 0.01 -0.02 -0.13 -0.04 1.64 1.45 3m7vA1 LEU 158 HG -0.01 0.06 -0.13 -0.04 1.64 1.52 3m7vA1 LEU 158 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 3m7vA1 LEU 158 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 3m7vA1 ILE 159 H 0.04 0.44 0.17 -0.55 8.25 8.35 3m7vA1 ILE 159 HA -0.04 0.09 0.88 -0.75 4.18 4.36 3m7vA1 ILE 159 HB 0.08 0.11 0.19 -0.04 1.89 2.24 3m7vA1 ILE 159 HG12 -0.05 -0.02 -0.11 -0.04 1.49 1.27 3m7vA1 ILE 159 HG13 0.03 0.07 -0.29 -0.04 1.21 0.97 3m7vA1 ILE 159 HG23 -0.00 -0.02 -0.22 -0.04 0.93 0.65 3m7vA1 ILE 159 HD13 0.05 0.01 -0.30 -0.04 0.88 0.60 3m7vA1 ILE 160 H 0.01 0.21 -0.02 -0.55 8.25 7.91 3m7vA1 ILE 160 HA 0.05 0.37 1.06 -0.75 4.18 4.90 3m7vA1 ILE 160 HB 0.05 -0.05 0.03 -0.04 1.89 1.88 3m7vA1 ILE 160 HG12 -0.01 0.07 -0.21 -0.04 1.49 1.29 3m7vA1 ILE 160 HG13 0.00 -0.10 -0.36 -0.04 1.21 0.71 3m7vA1 ILE 160 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.73 3m7vA1 ILE 160 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 3m7vA1 TYR 161 H -0.11 0.55 0.35 -0.55 8.29 8.53 3m7vA1 TYR 161 HA 0.05 0.14 0.99 -0.75 4.56 4.99 3m7vA1 TYR 161 HB2 0.08 0.14 0.20 -0.04 3.06 3.44 3m7vA1 TYR 161 HB3 -0.03 0.03 -0.18 -0.04 2.98 2.75 3m7vA1 TYR 161 HD2 0.02 0.15 -0.15 -0.04 7.15 7.12 3m7vA1 TYR 161 HE2 0.01 -0.06 -0.14 -0.04 6.85 6.61 3m7vA1 THR 162 H 0.16 0.53 0.23 -0.55 8.28 8.65 3m7vA1 THR 162 HA -0.05 0.13 0.83 -0.75 4.39 4.55 3m7vA1 THR 162 HB -0.21 -0.01 -0.09 -0.04 4.32 3.96 3m7vA1 THR 162 HG23 -0.27 -0.00 -0.22 -0.04 1.22 0.69 3m7vA1 SER 163 H -0.13 0.35 0.26 -0.55 8.46 8.39 3m7vA1 SER 163 HA -0.10 0.10 0.63 -0.75 4.49 4.36 3m7vA1 SER 163 HB2 -0.12 -0.18 0.17 -0.04 3.95 3.78 3m7vA1 SER 163 HB3 -0.02 0.06 0.16 -0.04 3.93 4.09 3m7vA1 ALA 164 H -0.28 0.15 0.16 -0.55 8.40 7.87 3m7vA1 ALA 164 HA -1.24 0.11 0.47 -0.75 4.34 2.93 3m7vA1 ALA 164 HB3 -0.39 0.01 0.14 -0.04 1.41 1.13 3m7vA1 ASP 165 H -0.23 -0.05 -0.41 -0.55 8.40 7.16 3m7vA1 ASP 165 HA -0.17 0.11 0.64 -0.75 4.63 4.45 3m7vA1 ASP 165 HB2 -0.11 0.01 -0.06 -0.04 2.71 2.51 3m7vA1 ASP 165 HB3 -0.12 0.04 0.02 -0.04 2.70 2.60 3m7vA1 PRO 166 HA 0.02 0.25 0.67 -0.51 4.44 4.87 3m7vA1 PRO 166 HB2 0.03 -0.11 0.33 -0.04 2.28 2.49 3m7vA1 PRO 166 HB3 0.01 0.24 -0.04 -0.04 2.02 2.19 3m7vA1 PRO 166 HG2 -0.34 -0.02 0.18 -0.04 2.03 1.81 3m7vA1 PRO 166 HG3 -0.22 -0.05 0.09 -0.04 2.03 1.81 3m7vA1 PRO 166 HD2 -0.17 -0.01 0.18 -0.04 3.68 3.64 3m7vA1 PRO 166 HD3 -0.14 0.10 0.18 -0.04 3.65 3.75 3m7vA1 VAL 167 H 0.01 0.57 0.13 -0.55 8.24 8.40 3m7vA1 VAL 167 HA -0.01 0.31 0.99 -0.75 4.13 4.67 3m7vA1 VAL 167 HB -0.05 -0.08 -0.05 -0.04 2.12 1.89 3m7vA1 VAL 167 HG13 -0.05 0.02 -0.24 -0.04 0.97 0.66 3m7vA1 VAL 167 HG23 -0.07 -0.05 -0.34 -0.04 0.95 0.45 3m7vA1 LEU 168 H -0.04 0.61 0.34 -0.55 8.37 8.73 3m7vA1 LEU 168 HA 0.10 0.21 0.88 -0.75 4.35 4.79 3m7vA1 LEU 168 HB2 -0.52 0.01 -0.05 -0.04 1.64 1.04 3m7vA1 LEU 168 HB3 -0.25 0.00 0.15 -0.04 1.64 1.51 3m7vA1 LEU 168 HG -0.58 0.02 -0.05 -0.04 1.64 0.99 3m7vA1 LEU 168 HD13 -0.97 0.00 -0.11 -0.04 0.93 -0.19 3m7vA1 LEU 168 HD23 -0.21 -0.00 -0.37 -0.04 0.89 0.26 3m7vA1 GLN 169 H -0.27 0.66 0.30 -0.55 8.47 8.61 3m7vA1 GLN 169 HA -0.15 0.25 1.10 -0.75 4.36 4.81 3m7vA1 GLN 169 HB2 -1.56 -0.01 0.00 -0.04 2.15 0.54 3m7vA1 GLN 169 HB3 -0.30 0.01 -0.04 -0.04 2.02 1.65 3m7vA1 GLN 169 HG2 -0.17 -0.01 -0.39 -0.04 2.40 1.79 3m7vA1 GLN 169 HG3 -0.36 0.06 -0.20 -0.04 2.39 1.84 3m7vA1 GLN 169 HE21 0.09 -0.08 -0.10 -0.04 6.97 6.84 3m7vA1 GLN 169 HE22 -0.04 0.02 -0.19 -0.04 7.69 7.43 3m7vA1 ILE 170 H -0.03 0.65 0.32 -0.55 8.25 8.64 3m7vA1 ILE 170 HA 0.02 0.34 1.08 -0.75 4.18 4.87 3m7vA1 ILE 170 HB 0.02 -0.05 0.16 -0.04 1.89 1.98 3m7vA1 ILE 170 HG12 -0.06 0.03 -0.24 -0.04 1.49 1.18 3m7vA1 ILE 170 HG13 -0.07 -0.02 -0.27 -0.04 1.21 0.81 3m7vA1 ILE 170 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 3m7vA1 ILE 170 HD13 -0.04 0.00 -0.17 -0.04 0.88 0.64 3m7vA1 ALA 171 H 0.18 0.56 0.25 -0.55 8.40 8.85 3m7vA1 ALA 171 HA 0.19 0.35 0.89 -0.75 4.34 5.02 3m7vA1 ALA 171 HB3 0.19 -0.03 0.03 -0.04 1.41 1.55 3m7vA1 ALA 172 H 0.12 0.44 0.13 -0.55 8.40 8.55 3m7vA1 ALA 172 HA 0.01 0.09 0.61 -0.75 4.34 4.30 3m7vA1 ALA 172 HB3 -0.04 0.03 -0.14 -0.04 1.41 1.23 3m7vA1 HIS 173 H -0.22 0.20 0.08 -0.55 8.41 7.92 3m7vA1 HIS 173 HA -1.06 0.31 0.66 -0.75 4.63 3.78 3m7vA1 HIS 173 HB2 -0.56 0.03 0.06 -0.04 3.26 2.75 3m7vA1 HIS 173 HB3 -0.24 -0.01 0.11 -0.04 3.20 3.02 3m7vA1 HIS 173 HD2 0.23 -0.01 -0.18 -0.04 6.97 6.97 3m7vA1 HIS 173 HE1 0.01 0.01 0.07 -0.04 7.75 7.80 3m7vA1 GLU 174 H -0.30 0.49 0.40 -0.55 8.60 8.65 3m7vA1 GLU 174 HA -0.09 0.24 0.32 -0.75 4.29 4.01 3m7vA1 GLU 174 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.06 3m7vA1 GLU 174 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.96 3m7vA1 GLU 174 HG2 -0.11 0.04 0.10 -0.04 2.34 2.33 3m7vA1 GLU 174 HG3 -0.13 -0.02 0.09 -0.04 2.34 2.24 3m7vA1 ASP 175 H 0.43 0.06 -0.25 -0.55 8.40 8.09 3m7vA1 ASP 175 HA 0.02 0.11 0.57 -0.75 4.63 4.57 3m7vA1 ASP 175 HB2 0.13 -0.07 0.09 -0.04 2.71 2.82 3m7vA1 ASP 175 HB3 -0.14 0.04 -0.01 -0.04 2.70 2.55 3m7vA1 VAL 176 H -0.03 0.22 -0.23 -0.55 8.24 7.65 3m7vA1 VAL 176 HA -0.06 0.21 0.88 -0.75 4.13 4.40 3m7vA1 VAL 176 HB -0.16 -0.16 -0.00 -0.04 2.12 1.76 3m7vA1 VAL 176 HG13 -0.06 0.04 -0.12 -0.04 0.97 0.78 3m7vA1 VAL 176 HG23 -0.09 0.06 -0.01 -0.04 0.95 0.86 3m7vA1 ILE 177 H -0.06 0.48 0.06 -0.55 8.25 8.18 3m7vA1 ILE 177 HA -0.06 0.26 0.76 -0.75 4.18 4.39 3m7vA1 ILE 177 HB -0.07 -0.11 -0.02 -0.04 1.89 1.65 3m7vA1 ILE 177 HG12 -0.04 0.09 -0.04 -0.04 1.49 1.46 3m7vA1 ILE 177 HG13 -0.05 0.01 -0.43 -0.04 1.21 0.70 3m7vA1 ILE 177 HG23 -0.07 -0.01 -0.20 -0.04 0.93 0.62 3m7vA1 ILE 177 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 3m7vA1 PRO 178 HA -0.08 0.13 0.41 -0.51 4.44 4.39 3m7vA1 PRO 178 HB2 -0.07 -0.15 0.04 -0.04 2.28 2.07 3m7vA1 PRO 178 HB3 -0.06 0.03 0.09 -0.04 2.02 2.04 3m7vA1 PRO 178 HG2 -0.05 0.06 0.04 -0.04 2.03 2.04 3m7vA1 PRO 178 HG3 -0.05 0.11 -0.01 -0.04 2.03 2.04 3m7vA1 PRO 178 HD2 -0.06 0.10 0.12 -0.04 3.68 3.80 3m7vA1 PRO 178 HD3 -0.05 0.32 -0.14 -0.04 3.65 3.73 3m7vA1 LEU 179 H -0.13 0.19 0.21 -0.55 8.37 8.09 3m7vA1 LEU 179 HA -0.37 0.10 0.35 -0.75 4.35 3.68 3m7vA1 LEU 179 HB2 -0.16 -0.03 0.17 -0.04 1.64 1.58 3m7vA1 LEU 179 HB3 -0.45 0.05 -0.04 -0.04 1.64 1.16 3m7vA1 LEU 179 HG -0.13 0.01 0.11 -0.04 1.64 1.59 3m7vA1 LEU 179 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 3m7vA1 LEU 179 HD23 -0.27 0.01 0.03 -0.04 0.89 0.62 3m7vA1 ASP 180 H -0.12 0.10 -0.17 -0.55 8.40 7.67 3m7vA1 ASP 180 HA 0.01 0.08 0.35 -0.75 4.63 4.31 3m7vA1 ASP 180 HB2 -0.02 -0.01 0.05 -0.04 2.71 2.68 3m7vA1 ASP 180 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 3m7vA1 GLU 181 H -0.09 0.23 -0.34 -0.55 8.60 7.85 3m7vA1 GLU 181 HA -0.02 0.07 0.47 -0.75 4.29 4.06 3m7vA1 GLU 181 HB2 -0.06 -0.03 0.05 -0.04 2.09 2.01 3m7vA1 GLU 181 HB3 -0.07 0.14 0.05 -0.04 1.99 2.06 3m7vA1 GLU 181 HG2 -0.05 -0.03 -0.27 -0.04 2.34 1.95 3m7vA1 GLU 181 HG3 -0.08 0.00 0.02 -0.04 2.34 2.24 3m7vA1 LEU 182 H -0.14 0.47 -0.11 -0.55 8.37 8.04 3m7vA1 LEU 182 HA -0.03 0.03 0.41 -0.75 4.35 4.01 3m7vA1 LEU 182 HB2 -0.13 0.05 -0.04 -0.04 1.64 1.48 3m7vA1 LEU 182 HB3 -0.35 0.13 0.10 -0.04 1.64 1.48 3m7vA1 LEU 182 HG -0.00 -0.02 -0.21 -0.04 1.64 1.37 3m7vA1 LEU 182 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 3m7vA1 LEU 182 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.62 3m7vA1 TYR 183 H -0.20 0.54 -0.25 -0.55 8.29 7.82 3m7vA1 TYR 183 HA 0.11 0.01 0.35 -0.75 4.56 4.27 3m7vA1 TYR 183 HB2 0.07 0.10 0.10 -0.04 3.06 3.29 3m7vA1 TYR 183 HB3 0.20 -0.03 -0.02 -0.04 2.98 3.10 3m7vA1 TYR 183 HD2 0.05 -0.05 -0.08 -0.04 7.15 7.03 3m7vA1 TYR 183 HE2 -0.19 -0.02 -0.03 -0.04 6.85 6.57 3m7vA1 ARG 184 H 0.13 0.52 -0.08 -0.55 8.46 8.48 3m7vA1 ARG 184 HA 0.14 -0.01 0.45 -0.75 4.34 4.17 3m7vA1 ARG 184 HB2 0.10 0.14 0.23 -0.04 1.90 2.33 3m7vA1 ARG 184 HB3 0.18 0.06 0.02 -0.04 1.80 2.01 3m7vA1 ARG 184 HG2 0.23 -0.03 0.05 -0.04 1.67 1.88 3m7vA1 ARG 184 HG3 0.13 -0.03 0.05 -0.04 1.67 1.77 3m7vA1 ARG 184 HD2 0.10 -0.01 -0.01 -0.04 3.22 3.27 3m7vA1 ARG 184 HD3 0.06 -0.04 -0.01 -0.04 3.22 3.20 3m7vA1 ILE 185 H 0.12 0.58 -0.31 -0.55 8.25 8.09 3m7vA1 ILE 185 HA 0.38 0.03 0.30 -0.75 4.18 4.13 3m7vA1 ILE 185 HB 0.06 0.10 0.15 -0.04 1.89 2.16 3m7vA1 ILE 185 HG12 0.15 -0.02 -0.03 -0.04 1.49 1.55 3m7vA1 ILE 185 HG13 0.09 0.10 0.00 -0.04 1.21 1.36 3m7vA1 ILE 185 HG23 0.08 -0.02 -0.16 -0.04 0.93 0.79 3m7vA1 ILE 185 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.66 3m7vA1 CYS 186 H 0.02 0.63 -0.06 -0.55 8.50 8.55 3m7vA1 CYS 186 HA -0.14 -0.01 0.50 -0.75 4.58 4.17 3m7vA1 CYS 186 HB2 -0.10 0.13 0.11 -0.04 2.97 3.06 3m7vA1 CYS 186 HB3 -0.42 -0.06 -0.11 -0.04 2.97 2.33 3m7vA1 GLU 187 H -0.18 0.64 -0.17 -0.55 8.60 8.34 3m7vA1 GLU 187 HA -0.37 0.02 0.53 -0.75 4.29 3.72 3m7vA1 GLU 187 HB2 -0.02 0.14 0.16 -0.04 2.09 2.32 3m7vA1 GLU 187 HB3 -0.05 -0.04 -0.03 -0.04 1.99 1.83 3m7vA1 GLU 187 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.25 3m7vA1 GLU 187 HG3 -0.11 0.12 0.01 -0.04 2.34 2.32 3m7vA1 TYR 188 H -0.07 0.61 -0.13 -0.55 8.29 8.15 3m7vA1 TYR 188 HA -0.36 0.02 0.44 -0.75 4.56 3.91 3m7vA1 TYR 188 HB2 -1.33 0.01 0.09 -0.04 3.06 1.78 3m7vA1 TYR 188 HB3 -0.59 0.15 0.15 -0.04 2.98 2.65 3m7vA1 TYR 188 HD2 -0.42 0.01 -0.08 -0.04 7.15 6.62 3m7vA1 TYR 188 HE2 -0.14 -0.04 -0.22 -0.04 6.85 6.41 3m7vA1 ALA 189 H -0.15 0.52 -0.20 -0.55 8.40 8.02 3m7vA1 ALA 189 HA -0.34 -0.00 0.33 -0.75 4.34 3.58 3m7vA1 ALA 189 HB3 -0.18 0.02 0.04 -0.04 1.41 1.26 3m7vA1 ARG 190 H -0.25 0.63 -0.17 -0.55 8.46 8.11 3m7vA1 ARG 190 HA -0.12 0.01 0.43 -0.75 4.34 3.90 3m7vA1 ARG 190 HB2 -0.15 -0.03 0.14 -0.04 1.90 1.82 3m7vA1 ARG 190 HB3 -0.19 0.11 0.17 -0.04 1.80 1.85 3m7vA1 ARG 190 HG2 0.04 -0.06 -0.04 -0.04 1.67 1.57 3m7vA1 ARG 190 HG3 -0.03 -0.00 -0.23 -0.04 1.67 1.37 3m7vA1 ARG 190 HD2 0.07 0.04 0.06 -0.04 3.22 3.35 3m7vA1 ARG 190 HD3 0.08 -0.01 -0.17 -0.04 3.22 3.08 3m7vA1 SER 191 H -0.27 0.41 -0.48 -0.55 8.46 7.58 3m7vA1 SER 191 HA -0.12 0.03 0.37 -0.75 4.49 4.02 3m7vA1 SER 191 HB2 -0.12 -0.10 0.09 -0.04 3.95 3.78 3m7vA1 SER 191 HB3 -0.15 0.10 0.10 -0.04 3.93 3.93 3m7vA1 ILE 192 H -0.35 0.37 -0.32 -0.55 8.25 7.41 3m7vA1 ILE 192 HA -0.18 0.15 0.90 -0.75 4.18 4.29 3m7vA1 ILE 192 HB -0.22 -0.08 0.15 -0.04 1.89 1.70 3m7vA1 ILE 192 HG12 -0.59 0.16 0.07 -0.04 1.49 1.09 3m7vA1 ILE 192 HG13 -0.28 0.03 -0.16 -0.04 1.21 0.75 3m7vA1 ILE 192 HG23 -0.57 0.02 -0.09 -0.04 0.93 0.25 3m7vA1 ILE 192 HD13 -0.26 -0.03 -0.04 -0.04 0.88 0.51 3m7vA1 THR 193 H -0.14 0.32 -0.39 -0.55 8.28 7.53 3m7vA1 THR 193 HA -0.06 0.20 0.95 -0.75 4.39 4.74 3m7vA1 THR 193 HB -0.03 -0.13 0.27 -0.04 4.32 4.39 3m7vA1 THR 193 HG23 -0.19 -0.03 -0.09 -0.04 1.22 0.86 3m7vA1 LEU 194 H -0.04 0.15 -0.19 -0.55 8.37 7.74 3m7vA1 LEU 194 HA 0.02 0.18 0.75 -0.75 4.35 4.54 3m7vA1 LEU 194 HB2 -0.03 0.01 -0.02 -0.04 1.64 1.56 3m7vA1 LEU 194 HB3 -0.00 -0.04 0.11 -0.04 1.64 1.66 3m7vA1 LEU 194 HG -0.05 0.01 -0.13 -0.04 1.64 1.44 3m7vA1 LEU 194 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.87 3m7vA1 LEU 194 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 3m7vA1 GLU 195 H -0.01 0.22 -0.20 -0.55 8.60 8.06 3m7vA1 GLU 195 HA -0.04 0.14 0.74 -0.75 4.29 4.38 3m7vA1 GLU 195 HB2 -0.02 -0.02 -0.08 -0.04 2.09 1.92 3m7vA1 GLU 195 HB3 -0.02 0.15 -0.09 -0.04 1.99 1.99 3m7vA1 GLU 195 HG2 -0.04 0.01 0.01 -0.04 2.34 2.28 3m7vA1 GLU 195 HG3 -0.03 0.01 -0.38 -0.04 2.34 1.90 3m7vA1 ARG 196 H -0.04 0.16 0.06 -0.55 8.46 8.09 3m7vA1 ARG 196 HA 0.02 -0.13 0.48 -0.75 4.34 3.95 3m7vA1 ARG 196 HB2 -0.03 0.04 0.02 -0.04 1.90 1.89 3m7vA1 ARG 196 HB3 -0.02 0.03 0.06 -0.04 1.80 1.82 3m7vA1 ARG 196 HG2 -0.06 -0.03 -0.03 -0.04 1.67 1.52 3m7vA1 ARG 196 HG3 -0.06 -0.02 0.05 -0.04 1.67 1.59 3m7vA1 ARG 196 HD2 -0.06 0.26 -0.03 -0.04 3.22 3.36 3m7vA1 ARG 196 HD3 -0.07 -0.12 -0.03 -0.04 3.22 2.97 3m7vA1 PRO 197 HA 0.03 0.01 0.33 -0.51 4.44 4.30 3m7vA1 PRO 197 HB2 0.10 0.02 0.19 -0.04 2.28 2.55 3m7vA1 PRO 197 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 3m7vA1 PRO 197 HG2 0.07 0.01 0.02 -0.04 2.03 2.09 3m7vA1 PRO 197 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 3m7vA1 PRO 197 HD2 0.03 0.12 0.12 -0.04 3.68 3.90 3m7vA1 PRO 197 HD3 0.02 0.13 0.34 -0.04 3.65 4.10 3m7vA1 ALA 198 H 0.07 0.62 0.18 -0.55 8.40 8.73 3m7vA1 ALA 198 HA 0.47 0.16 0.75 -0.75 4.34 4.97 3m7vA1 ALA 198 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 3m7vA1 LEU 199 H 0.11 0.04 -0.26 -0.55 8.37 7.72 3m7vA1 LEU 199 HA 0.06 0.28 0.25 -0.75 4.35 4.19 3m7vA1 LEU 199 HB2 -0.03 -0.12 -0.39 -0.04 1.64 1.06 3m7vA1 LEU 199 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.50 3m7vA1 LEU 199 HG -0.07 -0.13 -0.38 -0.04 1.64 1.02 3m7vA1 LEU 199 HD13 0.01 0.09 -0.20 -0.04 0.93 0.79 3m7vA1 LEU 199 HD23 -0.40 -0.01 -0.31 -0.04 0.89 0.12 3m7vA1 LEU 200 H 0.12 0.70 0.25 -0.55 8.37 8.89 3m7vA1 LEU 200 HA 0.21 0.08 0.88 -0.75 4.35 4.76 3m7vA1 LEU 200 HB2 0.03 0.14 0.04 -0.04 1.64 1.81 3m7vA1 LEU 200 HB3 0.05 -0.03 -0.13 -0.04 1.64 1.49 3m7vA1 LEU 200 HG 0.19 -0.03 -0.51 -0.04 1.64 1.25 3m7vA1 LEU 200 HD13 -0.21 -0.00 -0.15 -0.04 0.93 0.52 3m7vA1 LEU 200 HD23 0.34 -0.00 -0.33 -0.04 0.89 0.85 3m7vA1 GLY 201 H -0.00 0.32 0.32 -0.55 8.43 8.53 3m7vA1 GLY 201 HA2 -0.10 0.04 0.58 -0.51 4.01 4.02 3m7vA1 GLY 201 HA3 -0.39 -0.11 0.41 -0.51 4.01 3.42 3m7vA1 ARG 202 H -0.03 0.33 0.21 -0.55 8.46 8.41 3m7vA1 ARG 202 HA 0.04 0.37 0.49 -0.75 4.34 4.49 3m7vA1 ARG 202 HB2 0.03 -0.01 -0.10 -0.04 1.90 1.77 3m7vA1 ARG 202 HB3 -0.01 0.06 -0.24 -0.04 1.80 1.56 3m7vA1 ARG 202 HG2 -0.05 -0.10 -0.15 -0.04 1.67 1.33 3m7vA1 ARG 202 HG3 -0.01 -0.02 -0.37 -0.04 1.67 1.23 3m7vA1 ARG 202 HD2 -0.02 -0.07 -0.16 -0.04 3.22 2.93 3m7vA1 ARG 202 HD3 -0.00 0.03 -0.16 -0.04 3.22 3.05 3m7vA1 ILE 203 H 0.09 0.50 0.22 -0.55 8.25 8.52 3m7vA1 ILE 203 HA -0.03 0.25 0.99 -0.75 4.18 4.63 3m7vA1 ILE 203 HB 0.07 0.03 0.19 -0.04 1.89 2.14 3m7vA1 ILE 203 HG12 -0.13 0.04 -0.18 -0.04 1.49 1.18 3m7vA1 ILE 203 HG13 -0.15 -0.02 -0.05 -0.04 1.21 0.95 3m7vA1 ILE 203 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.74 3m7vA1 ILE 203 HD13 -0.07 0.05 -0.30 -0.04 0.88 0.53 3m7vA1 ILE 204 H -0.01 0.64 0.31 -0.55 8.25 8.65 3m7vA1 ILE 204 HA 0.13 0.25 1.09 -0.75 4.18 4.89 3m7vA1 ILE 204 HB -0.01 -0.08 0.03 -0.04 1.89 1.79 3m7vA1 ILE 204 HG12 0.02 0.05 -0.16 -0.04 1.49 1.36 3m7vA1 ILE 204 HG13 -0.00 -0.05 -0.42 -0.04 1.21 0.70 3m7vA1 ILE 204 HG23 0.05 0.01 -0.23 -0.04 0.93 0.72 3m7vA1 ILE 204 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 3m7vA1 ALA 205 H 0.23 0.62 0.29 -0.55 8.40 9.00 3m7vA1 ALA 205 HA 0.13 0.13 0.85 -0.75 4.34 4.70 3m7vA1 ALA 205 HB3 0.33 -0.04 0.11 -0.04 1.41 1.77 3m7vA1 ARG 206 H 0.10 0.84 0.22 -0.55 8.46 9.06 3m7vA1 ARG 206 HA 0.11 0.17 0.89 -0.75 4.34 4.76 3m7vA1 ARG 206 HB2 0.17 0.00 -0.02 -0.04 1.90 2.01 3m7vA1 ARG 206 HB3 0.15 -0.03 0.05 -0.04 1.80 1.93 3m7vA1 ARG 206 HG2 0.08 -0.01 -0.54 -0.04 1.67 1.16 3m7vA1 ARG 206 HG3 0.17 -0.06 -0.19 -0.04 1.67 1.54 3m7vA1 ARG 206 HD2 0.11 -0.03 -0.06 -0.04 3.22 3.20 3m7vA1 ARG 206 HD3 0.09 0.12 -0.12 -0.04 3.22 3.27 3m7vA1 PRO 207 HA -0.03 0.32 0.73 -0.51 4.44 4.96 3m7vA1 PRO 207 HB2 -0.04 -0.08 -0.00 -0.04 2.28 2.12 3m7vA1 PRO 207 HB3 -0.07 0.08 0.07 -0.04 2.02 2.05 3m7vA1 PRO 207 HG2 0.05 -0.08 -0.16 -0.04 2.03 1.80 3m7vA1 PRO 207 HG3 0.04 0.13 -0.34 -0.04 2.03 1.82 3m7vA1 PRO 207 HD2 0.10 0.20 -0.04 -0.04 3.68 3.90 3m7vA1 PRO 207 HD3 0.10 0.10 -0.34 -0.04 3.65 3.46 3m7vA1 TYR 208 H -0.28 0.42 0.37 -0.55 8.29 8.24 3m7vA1 TYR 208 HA -0.06 -0.07 0.64 -0.75 4.56 4.32 3m7vA1 TYR 208 HB2 -0.07 0.12 -0.03 -0.04 3.06 3.04 3m7vA1 TYR 208 HB3 -0.06 0.12 -0.17 -0.04 2.98 2.83 3m7vA1 TYR 208 HD2 -0.15 0.16 -0.26 -0.04 7.15 6.86 3m7vA1 TYR 208 HE2 -0.38 0.02 -0.27 -0.04 6.85 6.18 3m7vA1 VAL 209 H 0.06 0.68 0.37 -0.55 8.24 8.80 3m7vA1 VAL 209 HA -0.61 0.13 0.89 -0.75 4.13 3.78 3m7vA1 VAL 209 HB -0.04 -0.01 0.24 -0.04 2.12 2.26 3m7vA1 VAL 209 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.76 3m7vA1 VAL 209 HG23 0.02 0.03 -0.05 -0.04 0.95 0.91 3m7vA1 GLY 210 H 0.06 0.17 0.21 -0.55 8.43 8.33 3m7vA1 GLY 210 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 3m7vA1 GLY 210 HA3 0.12 0.16 0.93 -0.51 4.01 4.71 3m7vA1 LYS 211 H -0.21 0.49 0.08 -0.55 8.42 8.23 3m7vA1 LYS 211 HA 0.07 0.11 0.62 -0.75 4.32 4.37 3m7vA1 LYS 211 HB2 -0.05 -0.07 -0.19 -0.04 1.87 1.53 3m7vA1 LYS 211 HB3 -0.09 0.10 -0.09 -0.04 1.79 1.67 3m7vA1 LYS 211 HG2 0.01 0.00 0.03 -0.04 1.46 1.47 3m7vA1 LYS 211 HG3 0.09 0.17 0.07 -0.04 1.46 1.74 3m7vA1 LYS 211 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.56 3m7vA1 LYS 211 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 3m7vA1 LYS 211 HE2 0.07 0.00 -0.20 -0.04 2.99 2.82 3m7vA1 LYS 211 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.88 3m7vA1 PRO 212 HA -0.61 -0.03 0.22 -0.51 4.44 3.51 3m7vA1 PRO 212 HB2 -0.06 0.06 0.01 -0.04 2.28 2.25 3m7vA1 PRO 212 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 3m7vA1 PRO 212 HG2 0.02 0.07 0.06 -0.04 2.03 2.15 3m7vA1 PRO 212 HG3 0.13 0.03 0.07 -0.04 2.03 2.21 3m7vA1 PRO 212 HD2 -0.06 0.14 0.10 -0.04 3.68 3.82 3m7vA1 PRO 212 HD3 0.03 0.13 0.20 -0.04 3.65 3.97 3m7vA1 ARG 213 H -0.16 0.13 0.17 -0.55 8.46 8.05 3m7vA1 ARG 213 HA -0.08 -0.01 0.35 -0.75 4.34 3.85 3m7vA1 ARG 213 HB2 -0.09 0.26 0.08 -0.04 1.90 2.11 3m7vA1 ARG 213 HB3 -0.07 -0.01 0.27 -0.04 1.80 1.94 3m7vA1 ARG 213 HG2 -0.03 -0.02 0.08 -0.04 1.67 1.66 3m7vA1 ARG 213 HG3 -0.04 -0.03 -0.03 -0.04 1.67 1.53 3m7vA1 ARG 213 HD2 -0.04 0.02 0.02 -0.04 3.22 3.18 3m7vA1 ARG 213 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.15 3m7vA1 ASN 214 H -0.54 0.08 -0.19 -0.55 8.53 7.33 3m7vA1 ASN 214 HA -0.10 0.02 0.49 -0.75 4.76 4.42 3m7vA1 PHE 215 H 0.00 0.07 0.08 -0.55 8.34 7.94 3m7vA1 PHE 215 HA 0.04 0.13 0.81 -0.75 4.62 4.84 3m7vA1 PHE 215 HB2 -0.10 -0.06 -0.02 -0.04 3.15 2.93 3m7vA1 PHE 215 HB3 -0.07 0.06 -0.08 -0.04 3.06 2.93 3m7vA1 PHE 215 HD2 0.06 0.06 -0.27 -0.04 7.28 7.08 3m7vA1 PHE 215 HE2 0.18 0.07 -0.18 -0.04 7.38 7.41 3m7vA1 PHE 215 HZ 0.13 0.00 -0.24 -0.04 7.32 7.17 3m7vA1 THR 216 H 0.21 0.62 0.27 -0.55 8.28 8.83 3m7vA1 THR 216 HA 0.07 0.18 0.90 -0.75 4.39 4.79 3m7vA1 THR 216 HB 0.06 -0.10 -0.03 -0.04 4.32 4.21 3m7vA1 THR 216 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 3m7vA1 ARG 217 H 0.05 0.18 0.10 -0.55 8.46 8.24 3m7vA1 ARG 217 HA 0.12 0.14 0.86 -0.75 4.34 4.70 3m7vA1 THR 218 H 0.07 0.23 0.05 -0.55 8.28 8.08 3m7vA1 THR 218 HA 0.04 0.13 0.27 -0.75 4.39 4.07 3m7vA1 THR 218 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 3m7vA1 THR 218 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 3m7vA1 ALA 219 H 0.04 0.15 0.14 -0.55 8.40 8.17 3m7vA1 ALA 219 HA 0.05 0.14 0.46 -0.75 4.34 4.23 3m7vA1 ALA 219 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 3m7vA1 ASN 220 H 0.05 -0.03 -0.50 -0.55 8.53 7.50 3m7vA1 ASN 220 HA 0.10 0.16 0.47 -0.75 4.76 4.73 3m7vA1 ASN 220 HB2 0.03 -0.04 -0.02 -0.04 2.88 2.81 3m7vA1 ASN 220 HB3 0.10 0.02 0.10 -0.04 2.79 2.97 3m7vA1 ASN 220 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 3m7vA1 ASN 220 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 3m7vA1 ARG 221 H 0.09 0.08 -0.53 -0.55 8.46 7.54 3m7vA1 ARG 221 HA 0.14 0.18 0.55 -0.75 4.34 4.46 3m7vA1 ARG 221 HB2 0.08 0.03 0.12 -0.04 1.90 2.09 3m7vA1 ARG 221 HB3 0.08 -0.04 0.02 -0.04 1.80 1.81 3m7vA1 ARG 221 HG2 0.07 -0.03 -0.27 -0.04 1.67 1.40 3m7vA1 ARG 221 HG3 0.08 0.23 0.09 -0.04 1.67 2.03 3m7vA1 ARG 221 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.15 3m7vA1 ARG 221 HD3 0.05 -0.03 -0.07 -0.04 3.22 3.13 3m7vA1 HIS 222 H 0.19 0.26 0.35 -0.55 8.41 8.66 3m7vA1 HIS 222 HA -0.19 0.14 0.74 -0.75 4.63 4.56 3m7vA1 HIS 222 HB2 -0.10 -0.07 0.10 -0.04 3.26 3.16 3m7vA1 HIS 222 HB3 -0.64 0.05 -0.04 -0.04 3.20 2.52 3m7vA1 HIS 222 HD2 -0.64 -0.02 -0.02 -0.04 6.97 6.24 3m7vA1 HIS 222 HE1 -0.16 -0.04 -0.01 -0.04 7.75 7.49 3m7vA1 ASP 223 H -0.32 0.22 0.19 -0.55 8.40 7.93 3m7vA1 ASP 223 HA -0.07 0.24 1.04 -0.75 4.63 5.09 3m7vA1 ASP 223 HB2 -0.12 0.00 0.08 -0.04 2.71 2.63 3m7vA1 ASP 223 HB3 -0.06 -0.00 0.00 -0.04 2.70 2.60 3m7vA1 TYR 224 H 0.11 0.52 0.22 -0.55 8.29 8.59 3m7vA1 TYR 224 HA -0.01 0.17 0.87 -0.75 4.56 4.83 3m7vA1 TYR 224 HB2 -0.01 -0.08 0.25 -0.04 3.06 3.18 3m7vA1 TYR 224 HB3 -0.01 0.06 0.10 -0.04 2.98 3.09 3m7vA1 TYR 224 HD2 0.01 0.09 -0.13 -0.04 7.15 7.08 3m7vA1 TYR 224 HE2 0.07 -0.03 -0.12 -0.04 6.85 6.73 3m7vA1 ALA 225 H 0.03 0.15 0.04 -0.55 8.40 8.08 3m7vA1 ALA 225 HA 0.07 0.24 0.89 -0.75 4.34 4.79 3m7vA1 ALA 225 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 3m7vA1 LEU 226 H 0.14 0.47 0.36 -0.55 8.37 8.80 3m7vA1 LEU 226 HA 0.17 0.09 0.81 -0.75 4.35 4.67 3m7vA1 LEU 226 HB2 0.42 -0.10 0.18 -0.04 1.64 2.10 3m7vA1 LEU 226 HB3 0.41 0.06 0.07 -0.04 1.64 2.14 3m7vA1 LEU 226 HG 0.20 0.14 0.12 -0.04 1.64 2.06 3m7vA1 LEU 226 HD13 0.32 -0.04 0.02 -0.04 0.93 1.20 3m7vA1 LEU 226 HD23 0.14 0.01 -0.01 -0.04 0.89 0.98 3m7vA1 SER 227 H 0.14 0.13 0.14 -0.55 8.46 8.32 3m7vA1 SER 227 HA 0.10 0.18 0.69 -0.75 4.49 4.70 3m7vA1 SER 227 HB2 0.01 -0.02 0.03 -0.04 3.95 3.94 3m7vA1 SER 227 HB3 -0.04 0.04 0.09 -0.04 3.93 3.97 3m7vA1 PRO 228 HA -1.95 -0.05 0.48 -0.51 4.44 2.41 3m7vA1 PRO 228 HB2 -0.51 0.12 0.06 -0.04 2.28 1.91 3m7vA1 PRO 228 HB3 -1.15 -0.06 0.10 -0.04 2.02 0.87 3m7vA1 PRO 228 HG2 -0.23 0.00 0.12 -0.04 2.03 1.88 3m7vA1 PRO 228 HG3 -1.50 -0.02 0.10 -0.04 2.03 0.58 3m7vA1 PRO 228 HD2 -0.17 0.12 0.23 -0.04 3.68 3.82 3m7vA1 PRO 228 HD3 -0.16 0.19 0.16 -0.04 3.65 3.80 3m7vA1 PHE 229 H -0.75 0.01 0.16 -0.55 8.34 7.21 3m7vA1 PHE 229 HA -0.04 0.20 0.47 -0.75 4.62 4.49 3m7vA1 PHE 229 HB2 0.02 0.02 0.12 -0.04 3.15 3.27 3m7vA1 PHE 229 HB3 0.07 0.05 0.10 -0.04 3.06 3.25 3m7vA1 PHE 229 HD2 0.18 0.07 -0.14 -0.04 7.28 7.35 3m7vA1 PHE 229 HE2 0.20 -0.04 -0.03 -0.04 7.38 7.48 3m7vA1 PHE 229 HZ 0.14 0.12 -0.05 -0.04 7.32 7.48 3m7vA1 ALA 230 H -0.53 0.08 -0.22 -0.55 8.40 7.19 3m7vA1 ALA 230 HA -0.02 0.21 0.53 -0.75 4.34 4.31 3m7vA1 ALA 230 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 3m7vA1 PRO 231 HA -0.09 -0.01 0.56 -0.51 4.44 4.38 3m7vA1 PRO 231 HB2 -0.04 0.05 0.03 -0.04 2.28 2.27 3m7vA1 PRO 231 HB3 -0.05 0.01 0.05 -0.04 2.02 1.99 3m7vA1 PRO 231 HG2 -0.02 0.07 0.04 -0.04 2.03 2.07 3m7vA1 PRO 231 HG3 -0.04 0.05 0.02 -0.04 2.03 2.02 3m7vA1 PRO 231 HD2 -0.02 0.10 0.16 -0.04 3.68 3.88 3m7vA1 PRO 231 HD3 -0.02 0.16 0.08 -0.04 3.65 3.83 3m7vA1 THR 232 H -0.09 0.04 0.19 -0.55 8.28 7.87 3m7vA1 THR 232 HA -0.05 0.22 0.82 -0.75 4.39 4.62 3m7vA1 THR 232 HB 0.06 0.12 0.19 -0.04 4.32 4.65 3m7vA1 THR 232 HG23 -0.09 0.02 0.01 -0.04 1.22 1.13 3m7vA1 VAL 233 H -0.03 0.69 0.31 -0.55 8.24 8.67 3m7vA1 VAL 233 HA -0.07 0.15 0.49 -0.75 4.13 3.95 3m7vA1 VAL 233 HB -0.10 -0.04 0.17 -0.04 2.12 2.11 3m7vA1 VAL 233 HG13 -0.18 0.03 -0.09 -0.04 0.97 0.69 3m7vA1 VAL 233 HG23 -0.06 0.06 -0.03 -0.04 0.95 0.89 3m7vA1 LEU 234 H -0.09 0.06 -0.15 -0.55 8.37 7.64 3m7vA1 LEU 234 HA -0.06 0.12 0.55 -0.75 4.35 4.21 3m7vA1 LEU 234 HB2 -0.15 -0.06 0.04 -0.04 1.64 1.43 3m7vA1 LEU 234 HB3 -0.09 0.21 -0.02 -0.04 1.64 1.70 3m7vA1 LEU 234 HG -0.12 -0.09 -0.00 -0.04 1.64 1.39 3m7vA1 LEU 234 HD13 -0.74 -0.00 -0.10 -0.04 0.93 0.04 3m7vA1 LEU 234 HD23 0.22 0.01 -0.08 -0.04 0.89 0.99 3m7vA1 ASN 235 H -0.07 0.08 -0.25 -0.55 8.53 7.74 3m7vA1 ASN 235 HA -0.05 0.01 0.46 -0.75 4.76 4.43 3m7vA1 ASN 235 HB2 -0.05 0.12 0.13 -0.04 2.88 3.04 3m7vA1 ASN 235 HB3 -0.04 0.05 0.02 -0.04 2.79 2.77 3m7vA1 ASN 235 HD21 -0.04 -0.04 -0.18 -0.04 7.03 6.73 3m7vA1 ASN 235 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 3m7vA1 LYS 236 H -0.05 0.36 -0.14 -0.55 8.42 8.04 3m7vA1 LYS 236 HA -0.03 0.02 0.33 -0.75 4.32 3.87 3m7vA1 LYS 236 HB2 -0.05 0.07 0.08 -0.04 1.87 1.93 3m7vA1 LYS 236 HB3 -0.03 -0.05 -0.00 -0.04 1.79 1.67 3m7vA1 LYS 236 HG2 -0.04 0.09 -0.18 -0.04 1.46 1.29 3m7vA1 LYS 236 HG3 -0.04 0.29 -0.22 -0.04 1.46 1.44 3m7vA1 LYS 236 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.52 3m7vA1 LYS 236 HD3 -0.03 -0.10 -0.12 -0.04 1.68 1.38 3m7vA1 LYS 236 HE2 -0.03 -0.06 -0.25 -0.04 2.99 2.61 3m7vA1 LYS 236 HE3 -0.02 0.24 -0.28 -0.04 2.99 2.89 3m7vA1 LEU 237 H -0.07 0.51 -0.21 -0.55 8.37 8.04 3m7vA1 LEU 237 HA -0.07 0.06 0.40 -0.75 4.35 3.99 3m7vA1 LEU 237 HB2 -0.08 0.05 0.16 -0.04 1.64 1.72 3m7vA1 LEU 237 HB3 -0.14 0.03 -0.06 -0.04 1.64 1.42 3m7vA1 LEU 237 HG -0.13 0.11 -0.00 -0.04 1.64 1.57 3m7vA1 LEU 237 HD13 -0.27 -0.04 -0.11 -0.04 0.93 0.47 3m7vA1 LEU 237 HD23 -0.15 0.01 -0.10 -0.04 0.89 0.60 3m7vA1 ALA 238 H -0.06 0.61 0.03 -0.55 8.40 8.44 3m7vA1 ALA 238 HA -0.06 0.13 0.42 -0.75 4.34 4.08 3m7vA1 ALA 238 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.37 3m7vA1 ASP 239 H -0.04 0.74 -0.06 -0.55 8.40 8.50 3m7vA1 ASP 239 HA -0.03 -0.03 0.44 -0.75 4.63 4.25 3m7vA1 ASP 239 HB2 -0.03 0.13 0.08 -0.04 2.71 2.85 3m7vA1 ASP 239 HB3 -0.02 -0.06 0.02 -0.04 2.70 2.60 3m7vA1 ALA 240 H -0.03 0.38 -0.44 -0.55 8.40 7.77 3m7vA1 ALA 240 HA -0.01 0.06 0.76 -0.75 4.34 4.39 3m7vA1 ALA 240 HB3 -0.01 -0.00 0.13 -0.04 1.41 1.48 3m7vA1 GLY 241 H -0.03 0.49 -0.26 -0.55 8.43 8.08 3m7vA1 GLY 241 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 3m7vA1 GLY 241 HA3 -0.02 0.03 0.52 -0.51 4.01 4.03 3m7vA1 VAL 242 H -0.06 0.53 -0.07 -0.55 8.24 8.09 3m7vA1 VAL 242 HA -0.06 0.12 0.72 -0.75 4.13 4.16 3m7vA1 VAL 242 HB -0.16 -0.04 0.03 -0.04 2.12 1.92 3m7vA1 VAL 242 HG13 -0.49 0.02 -0.11 -0.04 0.97 0.35 3m7vA1 VAL 242 HG23 -0.07 0.03 -0.10 -0.04 0.95 0.77 3m7vA1 SER 243 H -0.00 0.24 0.16 -0.55 8.46 8.31 3m7vA1 SER 243 HA -0.11 0.00 0.32 -0.75 4.49 3.95 3m7vA1 SER 243 HB2 0.17 0.17 0.22 -0.04 3.95 4.47 3m7vA1 SER 243 HB3 -0.18 -0.08 -0.02 -0.04 3.93 3.61 3m7vA1 THR 244 H -0.20 0.07 0.19 -0.55 8.28 7.79 3m7vA1 THR 244 HA 0.04 0.33 0.96 -0.75 4.39 4.96 3m7vA1 THR 244 HB 0.04 -0.07 0.07 -0.04 4.32 4.31 3m7vA1 THR 244 HG23 0.07 0.06 -0.05 -0.04 1.22 1.27 3m7vA1 TYR 245 H 0.00 0.84 0.36 -0.55 8.29 8.94 3m7vA1 TYR 245 HA -0.16 0.26 0.94 -0.75 4.56 4.85 3m7vA1 TYR 245 HB2 -0.35 0.04 0.21 -0.04 3.06 2.92 3m7vA1 TYR 245 HB3 -0.21 -0.04 -0.01 -0.04 2.98 2.68 3m7vA1 TYR 245 HD2 -0.56 0.04 -0.11 -0.04 7.15 6.48 3m7vA1 TYR 245 HE2 -0.33 0.02 -0.09 -0.04 6.85 6.40 3m7vA1 ALA 246 H -0.02 0.64 0.40 -0.55 8.40 8.87 3m7vA1 ALA 246 HA -0.00 0.31 1.01 -0.75 4.34 4.90 3m7vA1 ALA 246 HB3 -0.04 -0.06 -0.02 -0.04 1.41 1.26 3m7vA1 VAL 247 H -0.01 0.67 0.41 -0.55 8.24 8.76 3m7vA1 VAL 247 HA 0.01 0.21 0.93 -0.75 4.13 4.53 3m7vA1 VAL 247 HB 0.04 -0.11 0.13 -0.04 2.12 2.14 3m7vA1 VAL 247 HG13 0.04 0.02 -0.06 -0.04 0.97 0.94 3m7vA1 VAL 247 HG23 0.03 0.04 -0.27 -0.04 0.95 0.70 3m7vA1 GLY 248 H 0.02 0.85 0.22 -0.55 8.43 8.98 3m7vA1 GLY 248 HA2 0.08 -0.12 0.46 -0.51 4.01 3.91 3m7vA1 GLY 248 HA3 0.04 0.12 0.75 -0.51 4.01 4.40 3m7vA1 LYS 249 H 0.02 0.17 0.21 -0.55 8.42 8.27 3m7vA1 LYS 249 HA 0.11 0.12 0.35 -0.75 4.32 4.14 3m7vA1 LYS 249 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.90 3m7vA1 LYS 249 HB3 -0.09 0.04 -0.02 -0.04 1.79 1.68 3m7vA1 LYS 249 HG2 -0.05 -0.00 0.04 -0.04 1.46 1.41 3m7vA1 LYS 249 HG3 -0.02 0.05 0.03 -0.04 1.46 1.47 3m7vA1 LYS 249 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.61 3m7vA1 LYS 249 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 3m7vA1 LYS 249 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 3m7vA1 LYS 249 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.80 3m7vA1 ILE 250 H -0.05 0.19 -0.65 -0.55 8.25 7.19 3m7vA1 ILE 250 HA -0.09 0.04 0.12 -0.75 4.18 3.50 3m7vA1 ILE 250 HB -0.11 -0.03 -0.05 -0.04 1.89 1.66 3m7vA1 ILE 250 HG12 -0.17 -0.10 -0.02 -0.04 1.49 1.16 3m7vA1 ILE 250 HG13 -0.41 0.22 -0.29 -0.04 1.21 0.69 3m7vA1 ILE 250 HG23 -0.20 0.04 -0.21 -0.04 0.93 0.51 3m7vA1 ILE 250 HD13 -0.69 0.00 -0.20 -0.04 0.88 -0.05 3m7vA1 ASN 251 H -0.00 0.16 -0.27 -0.55 8.53 7.87 3m7vA1 ASN 251 HA 0.08 0.12 0.24 -0.75 4.76 4.44 3m7vA1 ASN 251 HB2 -0.03 -0.02 0.02 -0.04 2.88 2.80 3m7vA1 ASN 251 HB3 -0.03 0.00 -0.02 -0.04 2.79 2.70 3m7vA1 ASN 251 HD21 -0.02 0.12 -0.13 -0.04 7.03 6.96 3m7vA1 ASN 251 HD22 -0.02 -0.02 -0.26 -0.04 7.74 7.40 3m7vA1 ASP 252 H 0.05 0.08 -0.27 -0.55 8.40 7.71 3m7vA1 ASP 252 HA 0.05 0.09 0.37 -0.75 4.63 4.38 3m7vA1 ASP 252 HB2 0.05 0.06 0.09 -0.04 2.71 2.87 3m7vA1 ASP 252 HB3 0.02 0.02 -0.06 -0.04 2.70 2.64 3m7vA1 ILE 253 H 0.01 0.45 -0.20 -0.55 8.25 7.97 3m7vA1 ILE 253 HA -0.09 -0.01 0.22 -0.75 4.18 3.54 3m7vA1 ILE 253 HB -0.06 0.12 0.05 -0.04 1.89 1.96 3m7vA1 ILE 253 HG12 -0.23 -0.09 -0.09 -0.04 1.49 1.03 3m7vA1 ILE 253 HG13 -0.14 0.12 -0.03 -0.04 1.21 1.12 3m7vA1 ILE 253 HG23 -0.39 -0.02 -0.16 -0.04 0.93 0.32 3m7vA1 ILE 253 HD13 -0.65 -0.04 -0.20 -0.04 0.88 -0.05 3m7vA1 PHE 254 H 0.29 0.38 -0.22 -0.55 8.34 8.23 3m7vA1 PHE 254 HA 0.25 0.14 0.70 -0.75 4.62 4.96 3m7vA1 PHE 254 HB2 0.06 0.02 -0.01 -0.04 3.15 3.17 3m7vA1 PHE 254 HB3 0.01 0.07 0.09 -0.04 3.06 3.20 3m7vA1 PHE 254 HD2 -0.04 0.14 0.01 -0.04 7.28 7.34 3m7vA1 PHE 254 HE2 0.14 -0.06 -0.08 -0.04 7.38 7.33 3m7vA1 PHE 254 HZ 0.54 0.15 -0.32 -0.04 7.32 7.65 3m7vA1 ASN 255 H 0.13 0.31 -0.46 -0.55 8.53 7.97 3m7vA1 ASN 255 HA 0.06 -0.02 0.29 -0.75 4.76 4.34 3m7vA1 ASN 255 HB2 0.11 0.16 -0.17 -0.04 2.88 2.95 3m7vA1 ASN 255 HB3 0.08 0.05 0.09 -0.04 2.79 2.97 3m7vA1 ASN 255 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 3m7vA1 ASN 255 HD22 0.05 -0.02 -0.12 -0.04 7.74 7.61 3m7vA1 GLY 256 H 0.10 0.54 -0.11 -0.55 8.43 8.41 3m7vA1 GLY 256 HA2 0.03 -0.11 0.21 -0.51 4.01 3.63 3m7vA1 GLY 256 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 3m7vA1 SER 257 H 0.09 0.58 -0.60 -0.55 8.46 7.99 3m7vA1 SER 257 HA -0.00 0.02 0.36 -0.75 4.49 4.11 3m7vA1 SER 257 HB2 0.00 0.11 0.13 -0.04 3.95 4.15 3m7vA1 SER 257 HB3 0.04 -0.03 0.18 -0.04 3.93 4.08 3m7vA1 GLY 258 H -0.03 0.20 0.17 -0.55 8.43 8.23 3m7vA1 GLY 258 HA2 -0.05 0.06 0.19 -0.51 4.01 3.71 3m7vA1 GLY 258 HA3 -0.05 -0.10 0.06 -0.51 4.01 3.41 3m7vA1 ILE 259 H -0.04 0.44 -0.25 -0.55 8.25 7.86 3m7vA1 ILE 259 HA -0.06 0.14 0.80 -0.75 4.18 4.30 3m7vA1 ILE 259 HB -0.03 0.10 -0.08 -0.04 1.89 1.84 3m7vA1 ILE 259 HG12 -0.04 0.03 -0.28 -0.04 1.49 1.15 3m7vA1 ILE 259 HG13 -0.06 0.14 -0.58 -0.04 1.21 0.67 3m7vA1 ILE 259 HG23 -0.07 -0.03 -0.32 -0.04 0.93 0.47 3m7vA1 ILE 259 HD13 0.01 -0.06 -0.26 -0.04 0.88 0.52 3m7vA1 THR 260 H -0.14 0.28 0.26 -0.55 8.28 8.13 3m7vA1 THR 260 HA -0.11 0.14 0.54 -0.75 4.39 4.21 3m7vA1 THR 260 HB -0.15 0.04 0.08 -0.04 4.32 4.25 3m7vA1 THR 260 HG23 -0.09 0.06 -0.03 -0.04 1.22 1.11 3m7vA1 ASN 261 H -0.24 0.39 0.08 -0.55 8.53 8.21 3m7vA1 ASN 261 HA -0.19 0.19 0.84 -0.75 4.76 4.85 3m7vA1 ASN 261 HB2 -1.07 -0.04 0.08 -0.04 2.88 1.81 3m7vA1 ASN 261 HB3 -0.37 0.01 -0.01 -0.04 2.79 2.39 3m7vA1 ASN 261 HD21 -0.20 0.02 -0.07 -0.04 7.03 6.74 3m7vA1 ASN 261 HD22 -0.17 -0.02 -0.03 -0.04 7.74 7.48 3m7vA1 ASP 262 H -0.09 0.25 0.03 -0.55 8.40 8.04 3m7vA1 ASP 262 HA -0.05 -0.02 0.81 -0.75 4.63 4.60 3m7vA1 ASP 262 HB2 -0.06 0.04 0.05 -0.04 2.71 2.70 3m7vA1 ASP 262 HB3 -0.07 0.09 0.15 -0.04 2.70 2.83 3m7vA1 MET 263 H -0.01 0.78 0.44 -0.55 8.47 9.12 3m7vA1 MET 263 HA -0.00 0.17 0.78 -0.75 4.52 4.72 3m7vA1 MET 263 HB2 0.02 -0.02 0.15 -0.04 2.15 2.26 3m7vA1 MET 263 HB3 0.02 -0.03 0.16 -0.04 2.03 2.14 3m7vA1 MET 263 HG2 0.10 0.06 0.02 -0.04 2.63 2.76 3m7vA1 MET 263 HG3 0.07 -0.01 -0.05 -0.04 2.56 2.53 3m7vA1 MET 263 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 3m7vA1 GLY 264 H -0.06 -0.04 -0.06 -0.55 8.43 7.72 3m7vA1 GLY 264 HA2 -0.20 -0.02 0.24 -0.51 4.01 3.52 3m7vA1 GLY 264 HA3 -0.09 0.22 0.33 -0.51 4.01 3.95 3m7vA1 HIS 265 H -0.20 0.15 0.12 -0.55 8.41 7.93 3m7vA1 HIS 265 HA -0.01 -0.06 0.38 -0.75 4.63 4.19 3m7vA1 HIS 265 HB2 -0.01 0.05 0.01 -0.04 3.26 3.28 3m7vA1 HIS 265 HB3 -0.00 0.06 -0.04 -0.04 3.20 3.17 3m7vA1 HIS 265 HD2 -0.01 -0.02 -0.23 -0.04 6.97 6.66 3m7vA1 HIS 265 HE1 -0.01 0.07 -0.04 -0.04 7.75 7.73 3m7vA1 ASN 266 H 0.11 -0.01 0.19 -0.55 8.53 8.27 3m7vA1 ASN 266 HA 0.07 0.21 0.73 -0.75 4.76 5.01 3m7vA1 ASN 266 HB2 0.05 -0.09 0.10 -0.04 2.88 2.89 3m7vA1 ASN 266 HB3 0.06 0.08 0.01 -0.04 2.79 2.90 3m7vA1 ASN 266 HD21 0.05 0.24 0.14 -0.04 7.03 7.42 3m7vA1 ASN 266 HD22 0.04 -0.23 0.16 -0.04 7.74 7.67 3m7vA1 LYS 267 H 0.04 0.21 0.14 -0.55 8.42 8.25 3m7vA1 LYS 267 HA 0.02 0.17 0.68 -0.75 4.32 4.43 3m7vA1 LYS 267 HB2 -0.07 -0.08 0.11 -0.04 1.87 1.79 3m7vA1 LYS 267 HB3 -0.01 0.04 0.05 -0.04 1.79 1.83 3m7vA1 LYS 267 HG2 -0.05 0.02 -0.02 -0.04 1.46 1.37 3m7vA1 LYS 267 HG3 -0.24 0.05 0.04 -0.04 1.46 1.27 3m7vA1 LYS 267 HD2 -0.06 0.00 0.02 -0.04 1.69 1.61 3m7vA1 LYS 267 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 3m7vA1 LYS 267 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 3m7vA1 LYS 267 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 3m7vA1 SER 268 H 0.13 0.17 0.08 -0.55 8.46 8.30 3m7vA1 SER 268 HA 0.03 0.17 0.45 -0.75 4.49 4.39 3m7vA1 SER 268 HB2 0.02 0.00 0.14 -0.04 3.95 4.08 3m7vA1 SER 268 HB3 0.11 0.26 -0.15 -0.04 3.93 4.11 3m7vA1 ASN 269 H -0.03 0.22 0.15 -0.55 8.53 8.32 3m7vA1 ASN 269 HA 0.00 0.04 0.54 -0.75 4.76 4.58 3m7vA1 ASN 269 HB2 -0.09 0.05 0.17 -0.04 2.88 2.98 3m7vA1 ASN 269 HB3 -0.02 0.16 -0.00 -0.04 2.79 2.89 3m7vA1 ASN 269 HD21 -1.26 -0.11 -0.04 -0.04 7.03 5.58 3m7vA1 ASN 269 HD22 -0.56 0.21 0.00 -0.04 7.74 7.34 3m7vA1 SER 270 H -0.03 0.12 -0.11 -0.55 8.46 7.90 3m7vA1 SER 270 HA -0.00 0.14 0.32 -0.75 4.49 4.19 3m7vA1 SER 270 HB2 -0.06 0.02 0.07 -0.04 3.95 3.94 3m7vA1 SER 270 HB3 -0.19 -0.01 0.02 -0.04 3.93 3.71 3m7vA1 HIS 271 H 0.00 -0.00 -0.27 -0.55 8.41 7.60 3m7vA1 HIS 271 HA 0.02 0.16 0.50 -0.75 4.63 4.56 3m7vA1 HIS 271 HB2 0.01 -0.24 0.18 -0.04 3.26 3.18 3m7vA1 HIS 271 HB3 0.02 0.08 0.11 -0.04 3.20 3.36 3m7vA1 HIS 271 HD2 0.01 0.06 0.02 -0.04 6.97 7.02 3m7vA1 HIS 271 HE1 0.01 0.05 -0.03 -0.04 7.75 7.74 3m7vA1 GLY 272 H 0.09 0.39 -0.13 -0.55 8.43 8.23 3m7vA1 GLY 272 HA2 0.07 0.06 0.53 -0.51 4.01 4.16 3m7vA1 GLY 272 HA3 0.07 0.00 0.36 -0.51 4.01 3.93 3m7vA1 VAL 273 H 0.07 0.52 0.02 -0.55 8.24 8.30 3m7vA1 VAL 273 HA 0.08 0.02 0.42 -0.75 4.13 3.90 3m7vA1 VAL 273 HB 0.05 0.06 0.14 -0.04 2.12 2.33 3m7vA1 VAL 273 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 3m7vA1 VAL 273 HG23 0.22 -0.00 -0.01 -0.04 0.95 1.12 3m7vA1 ASP 274 H 0.04 0.48 -0.17 -0.55 8.40 8.19 3m7vA1 ASP 274 HA 0.02 0.06 0.43 -0.75 4.63 4.38 3m7vA1 ASP 274 HB2 0.09 0.11 0.18 -0.04 2.71 3.04 3m7vA1 ASP 274 HB3 0.05 0.00 0.00 -0.04 2.70 2.72 3m7vA1 THR 275 H 0.06 0.41 -0.18 -0.55 8.28 8.02 3m7vA1 THR 275 HA 0.03 0.05 0.41 -0.75 4.39 4.11 3m7vA1 THR 275 HB 0.04 0.01 0.16 -0.04 4.32 4.49 3m7vA1 THR 275 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 3m7vA1 LEU 276 H 0.03 0.52 -0.10 -0.55 8.37 8.28 3m7vA1 LEU 276 HA 0.00 0.00 0.41 -0.75 4.35 4.01 3m7vA1 LEU 276 HB2 0.05 -0.09 0.04 -0.04 1.64 1.59 3m7vA1 LEU 276 HB3 0.03 0.10 0.13 -0.04 1.64 1.87 3m7vA1 LEU 276 HG -0.04 0.10 -0.31 -0.04 1.64 1.35 3m7vA1 LEU 276 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 3m7vA1 LEU 276 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 3m7vA1 ILE 277 H 0.00 0.60 -0.11 -0.55 8.25 8.19 3m7vA1 ILE 277 HA -0.04 0.06 0.35 -0.75 4.18 3.79 3m7vA1 ILE 277 HB -0.01 0.03 0.14 -0.04 1.89 2.02 3m7vA1 ILE 277 HG12 -0.03 0.11 -0.09 -0.04 1.49 1.44 3m7vA1 ILE 277 HG13 -0.02 -0.08 -0.02 -0.04 1.21 1.05 3m7vA1 ILE 277 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.72 3m7vA1 ILE 277 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.59 3m7vA1 LYS 278 H 0.00 0.56 -0.12 -0.55 8.42 8.31 3m7vA1 LYS 278 HA -0.00 0.02 0.39 -0.75 4.32 3.98 3m7vA1 LYS 278 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 3m7vA1 LYS 278 HB3 0.01 0.07 0.12 -0.04 1.79 1.94 3m7vA1 LYS 278 HG2 0.01 0.00 -0.12 -0.04 1.46 1.30 3m7vA1 LYS 278 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 3m7vA1 LYS 278 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 3m7vA1 LYS 278 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 3m7vA1 LYS 278 HE2 0.01 0.00 -0.05 -0.04 2.99 2.92 3m7vA1 LYS 278 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3m7vA1 THR 279 H -0.02 0.65 -0.11 -0.55 8.28 8.25 3m7vA1 THR 279 HA -0.08 -0.05 0.39 -0.75 4.39 3.90 3m7vA1 THR 279 HB -0.06 0.08 0.13 -0.04 4.32 4.42 3m7vA1 THR 279 HG23 -0.50 -0.03 -0.11 -0.04 1.22 0.54 3m7vA1 MET 280 H -0.03 0.59 -0.16 -0.55 8.47 8.32 3m7vA1 MET 280 HA 0.08 -0.01 0.34 -0.75 4.52 4.17 3m7vA1 MET 280 HB2 -0.09 0.13 0.10 -0.04 2.15 2.24 3m7vA1 MET 280 HB3 -0.14 0.07 -0.02 -0.04 2.03 1.90 3m7vA1 MET 280 HG2 -0.76 -0.06 -0.07 -0.04 2.63 1.69 3m7vA1 MET 280 HG3 -0.18 0.03 -0.04 -0.04 2.56 2.33 3m7vA1 MET 280 HE3 -0.25 0.02 -0.26 -0.04 2.10 1.57 3m7vA1 GLY 281 H -0.01 0.29 -0.40 -0.55 8.43 7.76 3m7vA1 GLY 281 HA2 -0.01 0.08 0.41 -0.51 4.01 3.98 3m7vA1 GLY 281 HA3 -0.00 -0.08 0.29 -0.51 4.01 3.70 3m7vA1 LEU 282 H 0.04 0.44 -0.38 -0.55 8.37 7.93 3m7vA1 LEU 282 HA 0.03 -0.04 0.49 -0.75 4.35 4.07 3m7vA1 LEU 282 HB2 0.06 0.15 0.15 -0.04 1.64 1.95 3m7vA1 LEU 282 HB3 0.07 -0.22 0.05 -0.04 1.64 1.50 3m7vA1 LEU 282 HG -0.00 0.22 0.07 -0.04 1.64 1.89 3m7vA1 LEU 282 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 3m7vA1 LEU 282 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 3m7vA1 SER 283 H 0.04 0.08 0.20 -0.55 8.46 8.23 3m7vA1 SER 283 HA 0.03 0.20 0.43 -0.75 4.49 4.40 3m7vA1 SER 283 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 3m7vA1 SER 283 HB3 0.03 0.04 0.14 -0.04 3.93 4.09 3m7vA1 ALA 284 H 0.08 -0.01 -0.14 -0.55 8.40 7.79 3m7vA1 ALA 284 HA 0.09 0.08 0.42 -0.75 4.34 4.18 3m7vA1 ALA 284 HB3 0.12 -0.01 0.03 -0.04 1.41 1.50 3m7vA1 PHE 285 H 0.20 0.22 -0.59 -0.55 8.34 7.61 3m7vA1 PHE 285 HA 0.13 0.02 0.48 -0.75 4.62 4.49 3m7vA1 PHE 285 HB2 -0.25 -0.14 0.00 -0.04 3.15 2.72 3m7vA1 PHE 285 HB3 -0.11 0.25 0.14 -0.04 3.06 3.30 3m7vA1 PHE 285 HD2 -0.06 0.13 -0.18 -0.04 7.28 7.13 3m7vA1 PHE 285 HE2 0.12 -0.05 -0.44 -0.04 7.38 6.97 3m7vA1 PHE 285 HZ 0.10 -0.06 -0.52 -0.04 7.32 6.80 3m7vA1 THR 286 H 0.20 0.30 0.16 -0.55 8.28 8.39 3m7vA1 THR 286 HA -0.03 0.19 0.68 -0.75 4.39 4.47 3m7vA1 THR 286 HB 0.03 -0.05 0.05 -0.04 4.32 4.31 3m7vA1 THR 286 HG23 0.05 0.01 -0.06 -0.04 1.22 1.17 3m7vA1 LYS 287 H 0.20 0.13 0.11 -0.55 8.42 8.31 3m7vA1 LYS 287 HA 0.09 0.34 0.74 -0.75 4.32 4.74 3m7vA1 LYS 287 HB2 0.09 -0.04 -0.17 -0.04 1.87 1.71 3m7vA1 LYS 287 HB3 0.11 -0.08 0.08 -0.04 1.79 1.85 3m7vA1 LYS 287 HG2 0.18 -0.03 0.02 -0.04 1.46 1.58 3m7vA1 LYS 287 HG3 0.21 0.16 0.20 -0.04 1.46 1.99 3m7vA1 LYS 287 HD2 0.09 -0.06 0.00 -0.04 1.69 1.68 3m7vA1 LYS 287 HD3 0.09 -0.03 0.00 -0.04 1.68 1.70 3m7vA1 LYS 287 HE2 0.13 0.03 0.03 -0.04 2.99 3.14 3m7vA1 LYS 287 HE3 0.09 -0.05 0.01 -0.04 2.99 2.99 3m7vA1 GLY 288 H 0.25 0.60 0.39 -0.55 8.43 9.12 3m7vA1 GLY 288 HA2 -0.50 0.03 0.30 -0.51 4.01 3.33 3m7vA1 GLY 288 HA3 0.16 0.14 1.04 -0.51 4.01 4.84 3m7vA1 PHE 289 H 0.22 0.63 0.28 -0.55 8.34 8.92 3m7vA1 PHE 289 HA 0.15 0.29 0.82 -0.75 4.62 5.13 3m7vA1 PHE 289 HB2 -0.11 0.01 -0.05 -0.04 3.15 2.96 3m7vA1 PHE 289 HB3 -0.06 0.02 0.19 -0.04 3.06 3.17 3m7vA1 PHE 289 HD2 0.02 0.06 -0.02 -0.04 7.28 7.30 3m7vA1 PHE 289 HE2 -0.15 -0.09 -0.13 -0.04 7.38 6.97 3m7vA1 PHE 289 HZ -0.63 -0.10 -0.11 -0.04 7.32 6.44 3m7vA1 SER 290 H 0.00 0.70 0.51 -0.55 8.46 9.12 3m7vA1 SER 290 HA -0.13 0.25 0.96 -0.75 4.49 4.82 3m7vA1 SER 290 HB2 0.06 -0.06 0.03 -0.04 3.95 3.94 3m7vA1 SER 290 HB3 0.26 0.08 -0.04 -0.04 3.93 4.20 3m7vA1 PHE 291 H -0.04 0.53 0.24 -0.55 8.34 8.51 3m7vA1 PHE 291 HA -0.20 0.24 0.94 -0.75 4.62 4.85 3m7vA1 PHE 291 HB2 -0.58 0.07 -0.19 -0.04 3.15 2.41 3m7vA1 PHE 291 HB3 -0.13 -0.08 0.15 -0.04 3.06 2.95 3m7vA1 PHE 291 HD2 0.03 0.09 -0.07 -0.04 7.28 7.29 3m7vA1 PHE 291 HE2 0.12 -0.01 -0.14 -0.04 7.38 7.30 3m7vA1 PHE 291 HZ 0.40 -0.02 -0.09 -0.04 7.32 7.56 3m7vA1 THR 292 H 0.27 0.83 0.38 -0.55 8.28 9.22 3m7vA1 THR 292 HA 0.04 0.17 1.11 -0.75 4.39 4.96 3m7vA1 THR 292 HB 0.12 -0.00 0.12 -0.04 4.32 4.51 3m7vA1 THR 292 HG23 0.08 -0.03 -0.21 -0.04 1.22 1.01 3m7vA1 ASN 293 H 0.02 0.53 0.33 -0.55 8.53 8.86 3m7vA1 ASN 293 HA 0.12 0.24 0.99 -0.75 4.76 5.36 3m7vA1 ASN 293 HB2 0.03 0.08 0.03 -0.04 2.88 2.98 3m7vA1 ASN 293 HB3 0.01 -0.23 0.26 -0.04 2.79 2.78 3m7vA1 ASN 293 HD21 0.23 -0.06 -0.07 -0.04 7.03 7.09 3m7vA1 ASN 293 HD22 0.56 0.09 -0.04 -0.04 7.74 8.31 3m7vA1 LEU 294 H 0.09 0.87 0.32 -0.55 8.37 9.11 3m7vA1 LEU 294 HA 0.05 0.09 0.93 -0.75 4.35 4.66 3m7vA1 LEU 294 HB2 0.18 0.04 0.28 -0.04 1.64 2.10 3m7vA1 LEU 294 HB3 0.04 -0.12 0.13 -0.04 1.64 1.66 3m7vA1 LEU 294 HG 0.07 0.04 -0.23 -0.04 1.64 1.48 3m7vA1 LEU 294 HD13 0.04 0.02 -0.04 -0.04 0.93 0.90 3m7vA1 LEU 294 HD23 0.08 0.04 -0.03 -0.04 0.89 0.95 3m7vA1 VAL 295 H 0.01 0.18 0.11 -0.55 8.24 8.00 3m7vA1 VAL 295 HA 0.10 0.14 0.33 -0.75 4.13 3.95 3m7vA1 VAL 295 HB 0.03 0.01 0.01 -0.04 2.12 2.14 3m7vA1 VAL 295 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 3m7vA1 VAL 295 HG23 0.06 -0.00 0.04 -0.04 0.95 1.01 3m7vA1 ASP 296 H -0.14 0.08 -0.00 -0.55 8.40 7.79 3m7vA1 ASP 296 HA -0.10 0.07 0.22 -0.75 4.63 4.06 3m7vA1 ASP 296 HB2 -0.33 0.02 0.10 -0.04 2.71 2.46 3m7vA1 ASP 296 HB3 -0.09 0.13 0.03 -0.04 2.70 2.72 3m7vA1 PHE 297 H -0.46 0.11 -0.23 -0.55 8.34 7.20 3m7vA1 PHE 297 HA -0.27 0.06 0.38 -0.75 4.62 4.04 3m7vA1 PHE 297 HB2 -0.16 0.37 0.05 -0.04 3.15 3.37 3m7vA1 PHE 297 HB3 -0.62 0.02 0.00 -0.04 3.06 2.42 3m7vA1 PHE 297 HD2 -0.08 0.07 0.02 -0.04 7.28 7.25 3m7vA1 PHE 297 HE2 -0.06 0.03 -0.16 -0.04 7.38 7.16 3m7vA1 PHE 297 HZ -0.14 0.05 -0.01 -0.04 7.32 7.18 3m7vA1 ASP 298 H 0.09 0.25 -0.18 -0.55 8.40 8.01 3m7vA1 ASP 298 HA 0.05 0.08 0.52 -0.75 4.63 4.52 3m7vA1 ASP 298 HB2 0.09 0.02 -0.12 -0.04 2.71 2.65 3m7vA1 ASP 298 HB3 0.14 0.03 0.15 -0.04 2.70 2.97 3m7vA1 ALA 299 H 0.05 0.41 0.07 -0.55 8.40 8.38 3m7vA1 ALA 299 HA 0.22 0.07 0.26 -0.75 4.34 4.14 3m7vA1 ALA 299 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 3m7vA1 LEU 300 H -0.18 0.42 -0.07 -0.55 8.37 7.99 3m7vA1 LEU 300 HA -0.23 0.18 0.56 -0.75 4.35 4.11 3m7vA1 LEU 300 HB2 -1.06 0.07 0.05 -0.04 1.64 0.66 3m7vA1 LEU 300 HB3 -0.92 0.03 0.01 -0.04 1.64 0.71 3m7vA1 LEU 300 HG -0.21 -0.15 0.03 -0.04 1.64 1.28 3m7vA1 LEU 300 HD13 -0.15 -0.01 0.01 -0.04 0.93 0.75 3m7vA1 LEU 300 HD23 -0.13 0.03 -0.09 -0.04 0.89 0.65 3m7vA1 TYR 301 H -0.14 0.15 -0.19 -0.55 8.29 7.56 3m7vA1 TYR 301 HA 0.07 0.19 0.88 -0.75 4.56 4.95 3m7vA1 TYR 301 HB2 -0.32 0.09 0.18 -0.04 3.06 2.97 3m7vA1 TYR 301 HB3 0.11 0.06 0.08 -0.04 2.98 3.19 3m7vA1 TYR 301 HD2 -0.08 0.02 -0.14 -0.04 7.15 6.91 3m7vA1 TYR 301 HE2 -0.05 -0.04 -0.08 -0.04 6.85 6.64 3m7vA1 GLY 302 H 0.06 0.59 0.31 -0.55 8.43 8.84 3m7vA1 GLY 302 HA2 0.33 0.08 0.39 -0.51 4.01 4.29 3m7vA1 GLY 302 HA3 0.18 0.00 0.40 -0.51 4.01 4.08 3m7vA1 HIS 303 H 0.10 0.46 0.02 -0.55 8.41 8.45 3m7vA1 HIS 303 HA 0.17 0.19 0.31 -0.75 4.63 4.54 3m7vA1 HIS 303 HB2 0.12 0.09 0.07 -0.04 3.26 3.50 3m7vA1 HIS 303 HB3 0.16 -0.01 0.06 -0.04 3.20 3.37 3m7vA1 HIS 303 HD2 0.18 -0.04 -0.19 -0.04 6.97 6.87 3m7vA1 HIS 303 HE1 0.13 -0.14 0.10 -0.04 7.75 7.79 3m7vA1 ARG 304 H 0.15 0.03 -0.74 -0.55 8.46 7.35 3m7vA1 ARG 304 HA 0.11 0.15 0.67 -0.75 4.34 4.51 3m7vA1 ARG 304 HB2 0.08 0.10 -0.03 -0.04 1.90 2.01 3m7vA1 ARG 304 HB3 0.08 -0.04 0.11 -0.04 1.80 1.90 3m7vA1 ARG 304 HG2 0.07 -0.01 -0.12 -0.04 1.67 1.58 3m7vA1 ARG 304 HG3 0.06 -0.01 -0.14 -0.04 1.67 1.54 3m7vA1 ARG 304 HD2 -0.03 0.11 0.09 -0.04 3.22 3.36 3m7vA1 ARG 304 HD3 0.02 -0.04 0.03 -0.04 3.22 3.20 3m7vA1 ARG 305 H 0.15 0.46 -0.43 -0.55 8.46 8.09 3m7vA1 ARG 305 HA 0.14 -0.06 0.43 -0.75 4.34 4.10 3m7vA1 ARG 305 HB2 0.08 0.00 -0.13 -0.04 1.90 1.81 3m7vA1 ARG 305 HB3 0.08 0.04 0.20 -0.04 1.80 2.07 3m7vA1 ARG 305 HG2 0.08 -0.04 -0.10 -0.04 1.67 1.58 3m7vA1 ARG 305 HG3 0.05 0.07 -0.02 -0.04 1.67 1.74 3m7vA1 ARG 305 HD2 0.11 -0.14 -0.13 -0.04 3.22 3.01 3m7vA1 ARG 305 HD3 0.12 0.06 0.01 -0.04 3.22 3.37 3m7vA1 ASN 306 H 0.22 0.62 -0.03 -0.55 8.53 8.80 3m7vA1 ASN 306 HA 0.17 0.19 0.94 -0.75 4.76 5.30 3m7vA1 ASN 306 HB2 0.18 0.20 -0.01 -0.04 2.88 3.21 3m7vA1 ASN 306 HB3 0.35 -0.03 0.22 -0.04 2.79 3.29 3m7vA1 ASN 306 HD21 0.23 -0.02 0.02 -0.04 7.03 7.22 3m7vA1 ASN 306 HD22 0.32 0.14 0.04 -0.04 7.74 8.19 3m7vA1 ALA 307 H 0.11 0.37 0.02 -0.55 8.40 8.36 3m7vA1 ALA 307 HA 0.11 0.03 0.44 -0.75 4.34 4.17 3m7vA1 ALA 307 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.37 3m7vA1 HIS 308 H 0.13 0.17 -0.02 -0.55 8.41 8.15 3m7vA1 HIS 308 HA 0.02 0.14 0.43 -0.75 4.63 4.46 3m7vA1 HIS 308 HB2 0.04 -0.04 0.10 -0.04 3.26 3.33 3m7vA1 HIS 308 HB3 0.01 0.04 -0.02 -0.04 3.20 3.19 3m7vA1 HIS 308 HD2 0.00 0.03 0.05 -0.04 6.97 7.01 3m7vA1 HIS 308 HE1 0.02 0.05 0.02 -0.04 7.75 7.80 3m7vA1 GLY 309 H 0.15 0.12 -0.26 -0.55 8.43 7.89 3m7vA1 GLY 309 HA2 -0.19 0.06 0.39 -0.51 4.01 3.75 3m7vA1 GLY 309 HA3 -0.19 0.10 0.23 -0.51 4.01 3.64 3m7vA1 TYR 310 H 0.11 0.48 -0.17 -0.55 8.29 8.16 3m7vA1 TYR 310 HA -0.10 -0.07 0.44 -0.75 4.56 4.08 3m7vA1 TYR 310 HB2 0.12 0.24 0.17 -0.04 3.06 3.55 3m7vA1 TYR 310 HB3 0.04 0.08 0.13 -0.04 2.98 3.20 3m7vA1 TYR 310 HD2 0.15 0.02 -0.12 -0.04 7.15 7.16 3m7vA1 TYR 310 HE2 0.04 0.07 -0.00 -0.04 6.85 6.91 3m7vA1 ARG 311 H 0.09 0.68 -0.07 -0.55 8.46 8.61 3m7vA1 ARG 311 HA 0.11 -0.05 0.40 -0.75 4.34 4.05 3m7vA1 ARG 311 HB2 0.00 0.06 0.09 -0.04 1.90 2.02 3m7vA1 ARG 311 HB3 0.02 0.16 0.16 -0.04 1.80 2.10 3m7vA1 ARG 311 HG2 0.02 -0.14 -0.33 -0.04 1.67 1.18 3m7vA1 ARG 311 HG3 0.01 0.06 -0.08 -0.04 1.67 1.61 3m7vA1 ARG 311 HD2 -0.03 -0.09 -0.23 -0.04 3.22 2.84 3m7vA1 ARG 311 HD3 -0.02 0.12 -0.20 -0.04 3.22 3.08 3m7vA1 ASP 312 H -0.02 0.49 -0.17 -0.55 8.40 8.15 3m7vA1 ASP 312 HA 0.07 0.03 0.39 -0.75 4.63 4.37 3m7vA1 ASP 312 HB2 -0.11 0.07 0.16 -0.04 2.71 2.79 3m7vA1 ASP 312 HB3 0.00 -0.06 0.03 -0.04 2.70 2.63 3m7vA1 CYS 313 H -0.16 0.63 -0.14 -0.55 8.50 8.28 3m7vA1 CYS 313 HA -0.03 -0.04 0.40 -0.75 4.58 4.16 3m7vA1 CYS 313 HB2 -0.37 0.09 0.08 -0.04 2.97 2.73 3m7vA1 CYS 313 HB3 -0.06 0.16 0.17 -0.04 2.97 3.19 3m7vA1 LEU 314 H 0.29 0.68 -0.02 -0.55 8.37 8.78 3m7vA1 LEU 314 HA 0.51 -0.05 0.56 -0.75 4.35 4.61 3m7vA1 LEU 314 HB2 0.21 0.19 0.17 -0.04 1.64 2.17 3m7vA1 LEU 314 HB3 0.18 -0.04 -0.03 -0.04 1.64 1.70 3m7vA1 LEU 314 HG 0.48 0.01 0.04 -0.04 1.64 2.13 3m7vA1 LEU 314 HD13 0.10 -0.00 -0.09 -0.04 0.93 0.89 3m7vA1 LEU 314 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 3m7vA1 HIS 315 H 0.22 0.73 -0.01 -0.55 8.41 8.81 3m7vA1 HIS 315 HA 0.06 0.05 0.53 -0.75 4.63 4.52 3m7vA1 HIS 315 HB2 0.04 0.01 0.15 -0.04 3.26 3.42 3m7vA1 HIS 315 HB3 0.03 0.07 0.18 -0.04 3.20 3.44 3m7vA1 HIS 315 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.88 3m7vA1 HIS 315 HE1 0.00 -0.03 0.03 -0.04 7.75 7.71 3m7vA1 GLU 316 H 0.11 0.62 -0.13 -0.55 8.60 8.65 3m7vA1 GLU 316 HA -0.06 0.05 0.43 -0.75 4.29 3.96 3m7vA1 GLU 316 HB2 0.05 0.06 0.18 -0.04 2.09 2.33 3m7vA1 GLU 316 HB3 0.01 -0.10 0.03 -0.04 1.99 1.89 3m7vA1 GLU 316 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 3m7vA1 GLU 316 HG3 0.07 0.07 0.05 -0.04 2.34 2.49 3m7vA1 PHE 317 H 0.26 0.50 -0.10 -0.55 8.34 8.45 3m7vA1 PHE 317 HA 0.04 -0.00 0.50 -0.75 4.62 4.40 3m7vA1 PHE 317 HB2 0.26 -0.09 0.12 -0.04 3.15 3.39 3m7vA1 PHE 317 HB3 0.21 0.14 0.20 -0.04 3.06 3.57 3m7vA1 PHE 317 HD2 0.08 -0.01 -0.05 -0.04 7.28 7.25 3m7vA1 PHE 317 HE2 0.04 0.02 -0.08 -0.04 7.38 7.32 3m7vA1 PHE 317 HZ 0.04 0.06 -0.07 -0.04 7.32 7.31 3m7vA1 ASP 318 H 0.08 0.67 -0.02 -0.55 8.40 8.59 3m7vA1 ASP 318 HA -0.25 -0.03 0.40 -0.75 4.63 3.99 3m7vA1 ASP 318 HB2 0.05 0.07 0.17 -0.04 2.71 2.96 3m7vA1 ASP 318 HB3 -0.11 0.22 0.21 -0.04 2.70 2.97 3m7vA1 GLU 319 H -0.23 0.59 -0.16 -0.55 8.60 8.26 3m7vA1 GLU 319 HA -0.18 0.01 0.42 -0.75 4.29 3.79 3m7vA1 GLU 319 HB2 -0.17 0.10 0.15 -0.04 2.09 2.13 3m7vA1 GLU 319 HB3 -0.13 -0.04 0.04 -0.04 1.99 1.82 3m7vA1 GLU 319 HG2 -0.25 -0.04 0.06 -0.04 2.34 2.07 3m7vA1 GLU 319 HG3 -0.64 0.18 0.09 -0.04 2.34 1.94 3m7vA1 ARG 320 H -0.23 0.34 -0.42 -0.55 8.46 7.59 3m7vA1 ARG 320 HA -0.13 0.10 0.63 -0.75 4.34 4.19 3m7vA1 ARG 320 HB2 -0.17 0.06 0.14 -0.04 1.90 1.88 3m7vA1 ARG 320 HB3 -0.09 -0.09 0.07 -0.04 1.80 1.65 3m7vA1 ARG 320 HG2 -0.08 0.01 -0.11 -0.04 1.67 1.44 3m7vA1 ARG 320 HG3 -0.06 0.28 0.08 -0.04 1.67 1.92 3m7vA1 ARG 320 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.09 3m7vA1 ARG 320 HD3 -0.02 -0.12 -0.00 -0.04 3.22 3.04 3m7vA1 LEU 321 H -0.41 0.37 -0.16 -0.55 8.37 7.62 3m7vA1 LEU 321 HA -0.34 -0.05 0.28 -0.75 4.35 3.48 3m7vA1 LEU 321 HB2 -0.65 -0.03 0.08 -0.04 1.64 1.00 3m7vA1 LEU 321 HB3 -0.27 0.18 0.15 -0.04 1.64 1.65 3m7vA1 LEU 321 HG -0.15 0.05 -0.20 -0.04 1.64 1.29 3m7vA1 LEU 321 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 3m7vA1 LEU 321 HD23 -0.05 -0.04 -0.17 -0.04 0.89 0.60 3m7vA1 PRO 322 HA -0.11 0.05 0.39 -0.51 4.44 4.26 3m7vA1 PRO 322 HB2 -0.08 0.06 -0.08 -0.04 2.28 2.14 3m7vA1 PRO 322 HB3 -0.08 0.04 0.06 -0.04 2.02 1.99 3m7vA1 PRO 322 HG2 -0.10 0.09 0.03 -0.04 2.03 2.00 3m7vA1 PRO 322 HG3 -0.11 -0.02 0.02 -0.04 2.03 1.88 3m7vA1 PRO 322 HD2 -0.16 0.27 -0.45 -0.04 3.68 3.30 3m7vA1 PRO 322 HD3 -0.18 0.15 0.06 -0.04 3.65 3.65 3m7vA1 GLU 323 H -0.10 0.46 -0.33 -0.55 8.60 8.08 3m7vA1 GLU 323 HA -0.05 0.08 0.57 -0.75 4.29 4.14 3m7vA1 GLU 323 HB2 -0.07 0.19 0.14 -0.04 2.09 2.31 3m7vA1 GLU 323 HB3 -0.04 -0.03 -0.03 -0.04 1.99 1.85 3m7vA1 GLU 323 HG2 -0.04 0.00 0.01 -0.04 2.34 2.27 3m7vA1 GLU 323 HG3 -0.07 0.02 0.04 -0.04 2.34 2.29 3m7vA1 ILE 324 H -0.08 0.32 -0.08 -0.55 8.25 7.86 3m7vA1 ILE 324 HA -0.04 0.05 0.37 -0.75 4.18 3.82 3m7vA1 ILE 324 HB -0.03 0.09 0.11 -0.04 1.89 2.02 3m7vA1 ILE 324 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.42 3m7vA1 ILE 324 HG13 -0.04 0.05 -0.04 -0.04 1.21 1.14 3m7vA1 ILE 324 HG23 0.02 -0.00 -0.16 -0.04 0.93 0.74 3m7vA1 ILE 324 HD13 0.12 -0.04 -0.07 -0.04 0.88 0.85 3m7vA1 ILE 325 H -0.06 0.45 -0.09 -0.55 8.25 8.00 3m7vA1 ILE 325 HA 0.04 0.05 0.39 -0.75 4.18 3.91 3m7vA1 ILE 325 HB -0.10 0.01 0.08 -0.04 1.89 1.84 3m7vA1 ILE 325 HG12 0.00 0.02 -0.05 -0.04 1.49 1.42 3m7vA1 ILE 325 HG13 -0.07 -0.02 -0.03 -0.04 1.21 1.05 3m7vA1 ILE 325 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 3m7vA1 ILE 325 HD13 -0.39 -0.02 -0.10 -0.04 0.88 0.32 3m7vA1 ALA 326 H -0.04 0.44 -0.24 -0.55 8.40 8.01 3m7vA1 ALA 326 HA -0.00 0.03 0.43 -0.75 4.34 4.04 3m7vA1 ALA 326 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.44 3m7vA1 ALA 327 H -0.02 0.27 -0.56 -0.55 8.40 7.53 3m7vA1 ALA 327 HA -0.02 0.06 0.57 -0.75 4.34 4.20 3m7vA1 ALA 327 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 3m7vA1 MET 328 H 0.01 0.31 -0.30 -0.55 8.47 7.94 3m7vA1 MET 328 HA 0.02 -0.05 0.44 -0.75 4.52 4.18 3m7vA1 MET 328 HB2 0.06 0.15 0.10 -0.04 2.15 2.42 3m7vA1 MET 328 HB3 0.05 0.14 0.02 -0.04 2.03 2.19 3m7vA1 MET 328 HG2 0.11 -0.09 -0.07 -0.04 2.63 2.54 3m7vA1 MET 328 HG3 0.04 0.12 0.02 -0.04 2.56 2.70 3m7vA1 MET 328 HE3 -0.02 0.07 -0.14 -0.04 2.10 1.96 3m7vA1 LYS 329 H 0.03 0.07 0.16 -0.55 8.42 8.13 3m7vA1 LYS 329 HA 0.00 0.17 0.75 -0.75 4.32 4.48 3m7vA1 LYS 329 HB2 0.00 -0.02 0.08 -0.04 1.87 1.90 3m7vA1 LYS 329 HB3 -0.00 -0.14 0.11 -0.04 1.79 1.72 3m7vA1 LYS 329 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 3m7vA1 LYS 329 HG3 -0.02 0.13 0.01 -0.04 1.46 1.54 3m7vA1 LYS 329 HD2 -0.06 0.10 0.02 -0.04 1.69 1.70 3m7vA1 LYS 329 HD3 -0.03 -0.07 0.03 -0.04 1.68 1.57 3m7vA1 LYS 329 HE2 -0.04 0.09 0.02 -0.04 2.99 3.02 3m7vA1 LYS 329 HE3 -0.02 -0.09 0.03 -0.04 2.99 2.87 3m7vA1 VAL 330 H 0.00 0.15 0.14 -0.55 8.24 7.98 3m7vA1 VAL 330 HA -0.02 0.11 0.43 -0.75 4.13 3.90 3m7vA1 VAL 330 HB 0.00 -0.04 0.13 -0.04 2.12 2.17 3m7vA1 VAL 330 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 3m7vA1 VAL 330 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 3m7vA1 ASP 331 H 0.02 0.04 -0.17 -0.55 8.40 7.74 3m7vA1 ASP 331 HA 0.10 0.23 0.74 -0.75 4.63 4.95 3m7vA1 ASP 331 HB2 0.02 0.05 0.30 -0.04 2.71 3.04 3m7vA1 ASP 331 HB3 -0.00 0.03 0.08 -0.04 2.70 2.77 3m7vA1 ASP 332 H 0.03 0.40 -0.56 -0.55 8.40 7.72 3m7vA1 ASP 332 HA 0.01 0.14 0.95 -0.75 4.63 4.97 3m7vA1 ASP 332 HB2 0.04 0.24 0.10 -0.04 2.71 3.06 3m7vA1 ASP 332 HB3 0.08 -0.01 -0.11 -0.04 2.70 2.63 3m7vA1 LEU 333 H -0.19 0.64 0.39 -0.55 8.37 8.66 3m7vA1 LEU 333 HA -0.47 0.27 1.02 -0.75 4.35 4.42 3m7vA1 LEU 333 HB2 -1.91 0.04 -0.02 -0.04 1.64 -0.29 3m7vA1 LEU 333 HB3 -0.49 -0.02 0.16 -0.04 1.64 1.25 3m7vA1 LEU 333 HG -0.18 -0.04 -0.41 -0.04 1.64 0.96 3m7vA1 LEU 333 HD13 -0.24 0.02 -0.11 -0.04 0.93 0.56 3m7vA1 LEU 333 HD23 -0.21 -0.02 -0.12 -0.04 0.89 0.49 3m7vA1 LEU 334 H -0.12 0.83 0.40 -0.55 8.37 8.93 3m7vA1 LEU 334 HA 0.12 0.22 1.06 -0.75 4.35 5.00 3m7vA1 LEU 334 HB2 0.14 0.03 -0.00 -0.04 1.64 1.77 3m7vA1 LEU 334 HB3 0.14 0.02 0.21 -0.04 1.64 1.97 3m7vA1 LEU 334 HG 0.14 -0.05 -0.29 -0.04 1.64 1.39 3m7vA1 LEU 334 HD13 0.15 0.04 -0.05 -0.04 0.93 1.03 3m7vA1 LEU 334 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.82 3m7vA1 LEU 335 H 0.12 0.72 0.43 -0.55 8.37 9.09 3m7vA1 LEU 335 HA 0.11 0.39 1.14 -0.75 4.35 5.23 3m7vA1 LEU 335 HB2 0.11 -0.09 0.13 -0.04 1.64 1.75 3m7vA1 LEU 335 HB3 0.12 -0.02 -0.01 -0.04 1.64 1.68 3m7vA1 LEU 335 HG 0.07 -0.01 -0.34 -0.04 1.64 1.31 3m7vA1 LEU 335 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.87 3m7vA1 LEU 335 HD23 0.18 0.04 -0.04 -0.04 0.89 1.03 3m7vA1 ILE 336 H 0.08 0.70 0.39 -0.55 8.25 8.87 3m7vA1 ILE 336 HA 0.06 0.24 1.14 -0.75 4.18 4.86 3m7vA1 ILE 336 HB 0.08 -0.03 0.14 -0.04 1.89 2.03 3m7vA1 ILE 336 HG12 0.18 -0.02 -0.08 -0.04 1.49 1.52 3m7vA1 ILE 336 HG13 0.13 0.01 -0.39 -0.04 1.21 0.92 3m7vA1 ILE 336 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 3m7vA1 ILE 336 HD13 0.21 -0.01 -0.10 -0.04 0.88 0.94 3m7vA1 THR 337 H -0.02 0.62 0.47 -0.55 8.28 8.80 3m7vA1 THR 337 HA -0.07 0.36 0.74 -0.75 4.39 4.68 3m7vA1 THR 337 HB -0.01 -0.00 -0.21 -0.04 4.32 4.05 3m7vA1 THR 337 HG23 -0.05 -0.02 -0.14 -0.04 1.22 0.97 3m7vA1 ALA 338 H -0.18 0.34 0.25 -0.55 8.40 8.26 3m7vA1 ALA 338 HA -0.17 0.03 0.52 -0.75 4.34 3.96 3m7vA1 ALA 338 HB3 -0.20 -0.03 0.15 -0.04 1.41 1.28 3m7vA1 ASP 339 H -0.31 -0.08 0.20 -0.55 8.40 7.66 3m7vA1 ASP 339 HA -0.26 0.28 0.78 -0.75 4.63 4.68 3m7vA1 ASP 339 HB2 0.06 -0.01 0.02 -0.04 2.71 2.73 3m7vA1 ASP 339 HB3 -0.36 0.03 -0.15 -0.04 2.70 2.18 3m7vA1 HIS 340 H -0.34 0.18 0.13 -0.55 8.41 7.84 3m7vA1 HIS 340 HA 0.08 0.15 0.33 -0.75 4.63 4.44 3m7vA1 HIS 340 HB2 -0.02 0.04 0.25 -0.04 3.26 3.49 3m7vA1 HIS 340 HB3 0.05 0.21 0.24 -0.04 3.20 3.66 3m7vA1 HIS 340 HD2 0.01 0.08 -0.46 -0.04 6.97 6.55 3m7vA1 HIS 340 HE1 -0.83 -0.02 -0.11 -0.04 7.75 6.74 3m7vA1 GLY 341 H 0.11 0.55 0.34 -0.55 8.43 8.88 3m7vA1 GLY 341 HA2 -0.04 0.25 0.87 -0.51 4.01 4.59 3m7vA1 GLY 341 HA3 -0.00 -0.06 0.40 -0.51 4.01 3.83 3m7vA1 ASN 342 H 0.04 0.15 0.08 -0.55 8.53 8.25 3m7vA1 ASN 342 HA 0.09 0.11 0.33 -0.75 4.76 4.54 3m7vA1 ASN 342 HB2 0.10 0.04 -0.00 -0.04 2.88 2.98 3m7vA1 ASN 342 HB3 0.19 -0.03 0.16 -0.04 2.79 3.07 3m7vA1 ASN 342 HD21 -0.94 0.11 -0.19 -0.04 7.03 5.97 3m7vA1 ASN 342 HD22 -0.18 -0.12 -0.02 -0.04 7.74 7.38 3m7vA1 ASP 343 H -0.00 0.12 0.03 -0.55 8.40 7.99 3m7vA1 ASP 343 HA -0.03 0.06 0.41 -0.75 4.63 4.31 3m7vA1 ASP 343 HB2 -0.07 -0.19 0.04 -0.04 2.71 2.44 3m7vA1 ASP 343 HB3 -0.04 0.15 0.12 -0.04 2.70 2.89 3m7vA1 PRO 344 HA 0.15 0.28 0.39 -0.51 4.44 4.75 3m7vA1 PRO 344 HB2 0.14 -0.06 -0.32 -0.04 2.28 2.00 3m7vA1 PRO 344 HB3 0.31 0.08 -0.15 -0.04 2.02 2.23 3m7vA1 PRO 344 HG2 -0.02 0.03 -0.05 -0.04 2.03 1.94 3m7vA1 PRO 344 HG3 -0.12 0.00 0.01 -0.04 2.03 1.89 3m7vA1 PRO 344 HD2 -0.13 -0.01 0.24 -0.04 3.68 3.73 3m7vA1 PRO 344 HD3 -0.16 0.26 0.29 -0.04 3.65 3.99 3m7vA1 THR 345 H 0.10 -0.08 -0.51 -0.55 8.28 7.25 3m7vA1 THR 345 HA 0.04 0.25 0.81 -0.75 4.39 4.73 3m7vA1 THR 345 HB -0.06 0.06 0.08 -0.04 4.32 4.35 3m7vA1 THR 345 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.01 3m7vA1 TYR 346 H 0.20 0.35 -0.20 -0.55 8.29 8.08 3m7vA1 TYR 346 HA -0.01 0.03 0.38 -0.75 4.56 4.20 3m7vA1 TYR 346 HB2 0.05 -0.19 0.05 -0.04 3.06 2.92 3m7vA1 TYR 346 HB3 0.02 0.26 -0.04 -0.04 2.98 3.18 3m7vA1 TYR 346 HD2 0.03 0.09 -0.13 -0.04 7.15 7.10 3m7vA1 TYR 346 HE2 0.05 0.07 -0.29 -0.04 6.85 6.64 3m7vA1 ALA 347 H -0.55 0.01 0.11 -0.55 8.40 7.43 3m7vA1 ALA 347 HA -0.10 0.10 0.57 -0.75 4.34 4.15 3m7vA1 ALA 347 HB3 -0.22 -0.01 0.10 -0.04 1.41 1.24 3m7vA1 GLY 348 H -0.08 0.07 0.07 -0.55 8.43 7.95 3m7vA1 GLY 348 HA2 -0.17 -0.02 0.26 -0.51 4.01 3.57 3m7vA1 GLY 348 HA3 -0.12 -0.09 0.32 -0.51 4.01 3.61 3m7vA1 THR 349 H -0.39 -0.06 0.16 -0.55 8.28 7.44 3m7vA1 THR 349 HA 0.03 0.34 0.67 -0.75 4.39 4.67 3m7vA1 THR 349 HB 0.12 0.21 0.29 -0.04 4.32 4.90 3m7vA1 THR 349 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.99 3m7vA1 ASP 350 H -0.16 0.05 0.12 -0.55 8.40 7.86 3m7vA1 ASP 350 HA 0.43 0.11 0.83 -0.75 4.63 5.24 3m7vA1 ASP 350 HB2 -0.42 -0.12 0.15 -0.04 2.71 2.28 3m7vA1 ASP 350 HB3 -0.01 0.18 0.12 -0.04 2.70 2.95 3m7vA1 HIS 351 H 0.15 0.05 0.15 -0.55 8.41 8.21 3m7vA1 HIS 351 HA 0.02 0.07 0.63 -0.75 4.63 4.60 3m7vA1 HIS 351 HB2 -0.05 -0.06 0.04 -0.04 3.26 3.15 3m7vA1 HIS 351 HB3 -0.17 0.10 0.13 -0.04 3.20 3.22 3m7vA1 HIS 351 HD2 -0.17 0.02 -0.00 -0.04 6.97 6.78 3m7vA1 HIS 351 HE1 -0.08 -0.25 0.05 -0.04 7.75 7.42 3m7vA1 THR 352 H 0.12 0.42 -0.11 -0.55 8.28 8.15 3m7vA1 THR 352 HA -0.02 0.26 0.79 -0.75 4.39 4.67 3m7vA1 THR 352 HB -0.19 0.06 -0.10 -0.04 4.32 4.05 3m7vA1 THR 352 HG23 -0.25 0.08 -0.12 -0.04 1.22 0.88 3m7vA1 ARG 353 H -0.07 0.23 0.06 -0.55 8.46 8.13 3m7vA1 ARG 353 HA -0.20 0.07 0.53 -0.75 4.34 3.99 3m7vA1 ARG 353 HB2 -0.49 0.04 0.05 -0.04 1.90 1.47 3m7vA1 ARG 353 HB3 -0.09 0.01 0.21 -0.04 1.80 1.88 3m7vA1 ARG 353 HG2 -0.22 0.10 -0.26 -0.04 1.67 1.24 3m7vA1 ARG 353 HG3 -0.23 -0.11 -0.26 -0.04 1.67 1.04 3m7vA1 ARG 353 HD2 -0.42 -0.02 -0.06 -0.04 3.22 2.67 3m7vA1 ARG 353 HD3 -1.45 -0.01 -0.15 -0.04 3.22 1.57 3m7vA1 GLU 354 H -0.05 0.23 0.30 -0.55 8.60 8.54 3m7vA1 GLU 354 HA -0.07 0.13 0.92 -0.75 4.29 4.51 3m7vA1 GLU 354 HB2 -0.01 -0.06 -0.09 -0.04 2.09 1.89 3m7vA1 GLU 354 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 3m7vA1 GLU 354 HG2 -0.08 0.19 -0.60 -0.04 2.34 1.81 3m7vA1 GLU 354 HG3 -0.07 -0.02 -0.65 -0.04 2.34 1.56 3m7vA1 TYR 355 H 0.06 0.55 0.10 -0.55 8.29 8.45 3m7vA1 TYR 355 HA 0.07 0.15 0.71 -0.75 4.56 4.73 3m7vA1 TYR 355 HB2 -0.03 0.00 -0.11 -0.04 3.06 2.89 3m7vA1 TYR 355 HB3 -0.02 0.03 -0.07 -0.04 2.98 2.88 3m7vA1 TYR 355 HD2 -0.02 0.06 -0.30 -0.04 7.15 6.84 3m7vA1 TYR 355 HE2 -0.04 0.05 -0.05 -0.04 6.85 6.78 3m7vA1 VAL 356 H 0.18 0.59 0.30 -0.55 8.24 8.76 3m7vA1 VAL 356 HA -0.03 0.12 0.86 -0.75 4.13 4.33 3m7vA1 VAL 356 HB -0.16 -0.06 0.08 -0.04 2.12 1.94 3m7vA1 VAL 356 HG13 -0.08 0.02 -0.47 -0.04 0.97 0.39 3m7vA1 VAL 356 HG23 -0.29 0.09 -0.02 -0.04 0.95 0.70 3m7vA1 PRO 357 HA -0.05 0.22 0.74 -0.51 4.44 4.83 3m7vA1 PRO 357 HB2 -0.05 0.05 -0.05 -0.04 2.28 2.19 3m7vA1 PRO 357 HB3 -0.06 0.04 0.07 -0.04 2.02 2.03 3m7vA1 PRO 357 HG2 -0.09 -0.04 -0.03 -0.04 2.03 1.82 3m7vA1 PRO 357 HG3 -0.09 0.02 -0.00 -0.04 2.03 1.92 3m7vA1 PRO 357 HD2 -0.10 0.02 0.25 -0.04 3.68 3.80 3m7vA1 PRO 357 HD3 -0.07 0.06 0.13 -0.04 3.65 3.73 3m7vA1 LEU 358 H -0.05 0.67 0.35 -0.55 8.37 8.80 3m7vA1 LEU 358 HA -0.02 0.28 0.82 -0.75 4.35 4.68 3m7vA1 LEU 358 HB2 -0.05 -0.06 -0.17 -0.04 1.64 1.32 3m7vA1 LEU 358 HB3 -0.10 -0.09 0.02 -0.04 1.64 1.42 3m7vA1 LEU 358 HG -0.07 -0.07 -0.14 -0.04 1.64 1.32 3m7vA1 LEU 358 HD13 -0.18 0.01 -0.33 -0.04 0.93 0.39 3m7vA1 LEU 358 HD23 0.08 0.01 -0.04 -0.04 0.89 0.89 3m7vA1 LEU 359 H 0.03 0.56 0.32 -0.55 8.37 8.74 3m7vA1 LEU 359 HA 0.05 0.27 1.01 -0.75 4.35 4.93 3m7vA1 LEU 359 HB2 0.07 -0.10 0.12 -0.04 1.64 1.69 3m7vA1 LEU 359 HB3 0.07 0.06 0.01 -0.04 1.64 1.73 3m7vA1 LEU 359 HG 0.02 -0.02 -0.15 -0.04 1.64 1.45 3m7vA1 LEU 359 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 3m7vA1 LEU 359 HD23 0.01 0.04 -0.19 -0.04 0.89 0.71 3m7vA1 ALA 360 H 0.16 0.64 0.33 -0.55 8.40 8.98 3m7vA1 ALA 360 HA 0.17 0.32 1.15 -0.75 4.34 5.23 3m7vA1 ALA 360 HB3 0.24 -0.01 0.03 -0.04 1.41 1.63 3m7vA1 TYR 361 H 0.12 0.64 0.38 -0.55 8.29 8.88 3m7vA1 TYR 361 HA 0.01 0.20 0.94 -0.75 4.56 4.96 3m7vA1 TYR 361 HB2 0.03 -0.04 -0.12 -0.04 3.06 2.89 3m7vA1 TYR 361 HB3 -0.03 -0.08 0.04 -0.04 2.98 2.87 3m7vA1 TYR 361 HD2 -0.03 0.03 -0.12 -0.04 7.15 6.99 3m7vA1 TYR 361 HE2 -0.04 0.08 -0.05 -0.04 6.85 6.80 3m7vA1 SER 362 H -2.10 0.38 0.28 -0.55 8.46 6.48 3m7vA1 SER 362 HA -0.76 0.22 0.54 -0.75 4.49 3.74 3m7vA1 SER 362 HB2 -0.69 -0.02 0.22 -0.04 3.95 3.41 3m7vA1 SER 362 HB3 -1.07 -0.06 0.11 -0.04 3.93 2.87 3m7vA1 PRO 363 HA -0.16 0.08 0.63 -0.51 4.44 4.48 3m7vA1 PRO 363 HB2 -0.05 0.00 0.12 -0.04 2.28 2.31 3m7vA1 PRO 363 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 3m7vA1 PRO 363 HG2 -0.00 0.10 -0.08 -0.04 2.03 2.01 3m7vA1 PRO 363 HG3 0.09 -0.01 0.04 -0.04 2.03 2.11 3m7vA1 PRO 363 HD2 -0.18 0.34 0.32 -0.04 3.68 4.12 3m7vA1 PRO 363 HD3 -0.31 0.04 0.13 -0.04 3.65 3.47 3m7vA1 SER 364 H -0.15 0.18 -0.20 -0.55 8.46 7.76 3m7vA1 SER 364 HA 0.02 0.07 0.51 -0.75 4.49 4.33 3m7vA1 SER 364 HB2 0.03 -0.06 0.10 -0.04 3.95 3.98 3m7vA1 SER 364 HB3 0.03 0.05 0.03 -0.04 3.93 3.99 3m7vA1 PHE 365 H -0.02 0.33 -0.38 -0.55 8.34 7.72 3m7vA1 PHE 365 HA 0.11 0.04 0.36 -0.75 4.62 4.38 3m7vA1 PHE 365 HB2 -0.01 0.12 0.24 -0.04 3.15 3.46 3m7vA1 PHE 365 HB3 0.07 0.09 0.14 -0.04 3.06 3.32 3m7vA1 PHE 365 HD2 0.12 0.17 0.13 -0.04 7.28 7.66 3m7vA1 PHE 365 HE2 0.20 0.06 -0.03 -0.04 7.38 7.56 3m7vA1 PHE 365 HZ 0.09 -0.11 -0.21 -0.04 7.32 7.05 3m7vA1 THR 366 H 0.18 0.16 0.20 -0.55 8.28 8.27 3m7vA1 THR 366 HA 0.09 0.17 0.84 -0.75 4.39 4.74 3m7vA1 THR 366 HB 0.05 -0.08 0.19 -0.04 4.32 4.44 3m7vA1 THR 366 HG23 0.06 0.02 -0.00 -0.04 1.22 1.26 3m7vA1 GLY 367 H 0.10 0.21 0.00 -0.55 8.43 8.20 3m7vA1 GLY 367 HA2 -0.01 0.10 0.50 -0.51 4.01 4.09 3m7vA1 GLY 367 HA3 0.06 0.02 0.29 -0.51 4.01 3.87 3m7vA1 ASN 368 H -0.25 0.32 0.21 -0.55 8.53 8.26 3m7vA1 ASN 368 HA -1.46 0.05 0.30 -0.75 4.76 2.90 3m7vA1 ASN 368 HB2 -0.22 0.06 -0.08 -0.04 2.88 2.60 3m7vA1 ASN 368 HB3 -0.19 0.13 -0.33 -0.04 2.79 2.37 3m7vA1 ASN 368 HD21 -0.01 -0.08 -0.15 -0.04 7.03 6.76 3m7vA1 ASN 368 HD22 -0.02 0.07 -0.39 -0.04 7.74 7.35 3m7vA1 GLY 369 H -0.37 0.72 0.37 -0.55 8.43 8.60 3m7vA1 GLY 369 HA2 -0.09 0.03 0.34 -0.51 4.01 3.77 3m7vA1 GLY 369 HA3 -0.06 0.11 0.97 -0.51 4.01 4.52 3m7vA1 VAL 370 H 0.03 0.24 0.23 -0.55 8.24 8.19 3m7vA1 VAL 370 HA 0.01 0.23 1.05 -0.75 4.13 4.66 3m7vA1 VAL 370 HB -0.02 -0.07 0.13 -0.04 2.12 2.13 3m7vA1 VAL 370 HG13 -0.04 0.04 -0.01 -0.04 0.97 0.92 3m7vA1 VAL 370 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.77 3m7vA1 LEU 371 H -0.03 0.67 0.34 -0.55 8.37 8.80 3m7vA1 LEU 371 HA -0.04 0.13 0.75 -0.75 4.35 4.44 3m7vA1 LEU 371 HB2 -0.17 -0.04 -0.08 -0.04 1.64 1.32 3m7vA1 LEU 371 HB3 -0.15 0.01 0.03 -0.04 1.64 1.48 3m7vA1 LEU 371 HG -0.05 -0.01 -0.18 -0.04 1.64 1.35 3m7vA1 LEU 371 HD13 -0.40 -0.02 -0.16 -0.04 0.93 0.30 3m7vA1 LEU 371 HD23 -0.19 0.02 -0.24 -0.04 0.89 0.44 3m7vA1 PRO 372 HA -0.03 0.01 0.52 -0.51 4.44 4.42 3m7vA1 PRO 372 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 3m7vA1 PRO 372 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 3m7vA1 PRO 372 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 3m7vA1 PRO 372 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 3m7vA1 PRO 372 HD2 -0.04 0.05 0.19 -0.04 3.68 3.84 3m7vA1 PRO 372 HD3 -0.03 0.20 0.23 -0.04 3.65 4.01 3m7vA1 VAL 373 H -0.05 0.06 0.23 -0.55 8.24 7.92 3m7vA1 VAL 373 HA -0.08 0.07 0.64 -0.75 4.13 4.01 3m7vA1 VAL 373 HB -0.05 -0.04 0.15 -0.04 2.12 2.13 3m7vA1 VAL 373 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.79 3m7vA1 VAL 373 HG23 -0.13 -0.01 0.13 -0.04 0.95 0.90 3m7vA1 GLY 374 H -0.05 0.52 0.37 -0.55 8.43 8.73 3m7vA1 GLY 374 HA2 0.01 0.20 0.86 -0.51 4.01 4.57 3m7vA1 GLY 374 HA3 0.05 0.01 0.33 -0.51 4.01 3.89 3m7vA1 HIS 375 H 0.22 0.23 0.22 -0.55 8.41 8.54 3m7vA1 HIS 375 HA 0.16 0.14 1.00 -0.75 4.63 5.18 3m7vA1 HIS 375 HB2 0.10 -0.07 0.07 -0.04 3.26 3.32 3m7vA1 HIS 375 HB3 0.09 -0.04 0.12 -0.04 3.20 3.32 3m7vA1 HIS 375 HD2 0.03 0.03 -0.12 -0.04 6.97 6.86 3m7vA1 HIS 375 HE1 0.05 0.06 -0.07 -0.04 7.75 7.74 3m7vA1 TYR 376 H 0.38 0.45 0.09 -0.55 8.29 8.66 3m7vA1 TYR 376 HA 0.10 0.10 0.25 -0.75 4.56 4.26 3m7vA1 TYR 376 HB2 0.12 -0.10 0.07 -0.04 3.06 3.11 3m7vA1 TYR 376 HB3 0.11 0.05 -0.22 -0.04 2.98 2.88 3m7vA1 TYR 376 HD2 0.08 -0.01 -0.20 -0.04 7.15 6.98 3m7vA1 TYR 376 HE2 0.04 0.11 -0.00 -0.04 6.85 6.96 3m7vA1 ALA 377 H 0.23 0.06 -0.20 -0.55 8.40 7.95 3m7vA1 ALA 377 HA 0.15 0.25 0.41 -0.75 4.34 4.40 3m7vA1 ALA 377 HB3 0.11 0.05 -0.12 -0.04 1.41 1.41 3m7vA1 ASP 378 H 0.20 0.35 -0.45 -0.55 8.40 7.95 3m7vA1 ASP 378 HA 0.05 -0.08 0.50 -0.75 4.63 4.35 3m7vA1 ASP 378 HB2 0.33 0.16 0.10 -0.04 2.71 3.26 3m7vA1 ASP 378 HB3 0.35 0.09 0.09 -0.04 2.70 3.20 3m7vA1 ILE 379 H 0.15 0.50 -0.17 -0.55 8.25 8.18 3m7vA1 ILE 379 HA 0.01 0.03 0.42 -0.75 4.18 3.88 3m7vA1 ILE 379 HB 0.07 0.19 0.26 -0.04 1.89 2.36 3m7vA1 ILE 379 HG12 0.21 -0.01 -0.02 -0.04 1.49 1.63 3m7vA1 ILE 379 HG13 0.22 -0.04 0.04 -0.04 1.21 1.39 3m7vA1 ILE 379 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 3m7vA1 ILE 379 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88 3m7vA1 SER 380 H 0.01 0.33 0.03 -0.55 8.46 8.28 3m7vA1 SER 380 HA -0.15 -0.01 0.38 -0.75 4.49 3.96 3m7vA1 SER 380 HB2 -0.04 -0.06 -0.05 -0.04 3.95 3.75 3m7vA1 SER 380 HB3 0.02 0.23 0.17 -0.04 3.93 4.30 3m7vA1 ALA 381 H -0.06 0.39 -0.35 -0.55 8.40 7.84 3m7vA1 ALA 381 HA -0.07 0.07 0.21 -0.75 4.34 3.80 3m7vA1 ALA 381 HB3 -0.05 0.02 -0.32 -0.04 1.41 1.01 3m7vA1 THR 382 H -0.28 0.63 -0.20 -0.55 8.28 7.87 3m7vA1 THR 382 HA -0.28 -0.13 0.58 -0.75 4.39 3.81 3m7vA1 THR 382 HB -0.51 0.21 0.17 -0.04 4.32 4.15 3m7vA1 THR 382 HG23 -0.33 -0.01 -0.12 -0.04 1.22 0.72 3m7vA1 ILE 383 H -0.19 0.54 -0.13 -0.55 8.25 7.91 3m7vA1 ILE 383 HA -0.10 0.04 0.30 -0.75 4.18 3.67 3m7vA1 ILE 383 HB -0.26 0.07 0.11 -0.04 1.89 1.77 3m7vA1 ILE 383 HG12 -0.17 0.00 -0.06 -0.04 1.49 1.22 3m7vA1 ILE 383 HG13 -0.15 -0.01 -0.02 -0.04 1.21 0.99 3m7vA1 ILE 383 HG23 -0.35 0.00 -0.20 -0.04 0.93 0.34 3m7vA1 ILE 383 HD13 -0.40 -0.03 -0.19 -0.04 0.88 0.22 3m7vA1 ALA 384 H -0.11 0.61 -0.10 -0.55 8.40 8.25 3m7vA1 ALA 384 HA -0.00 0.01 0.30 -0.75 4.34 3.89 3m7vA1 ALA 384 HB3 -0.05 0.04 -0.19 -0.04 1.41 1.17 3m7vA1 ASP 385 H -0.08 0.48 -0.22 -0.55 8.40 8.03 3m7vA1 ASP 385 HA -0.05 0.03 0.41 -0.75 4.63 4.27 3m7vA1 ASP 385 HB2 -0.08 0.01 0.16 -0.04 2.71 2.76 3m7vA1 ASP 385 HB3 -0.11 0.10 0.22 -0.04 2.70 2.87 3m7vA1 ASN 386 H -0.13 0.42 -0.22 -0.55 8.53 8.06 3m7vA1 ASN 386 HA -0.17 -0.01 0.26 -0.75 4.76 4.07 3m7vA1 ASN 386 HB2 -0.15 -0.09 0.08 -0.04 2.88 2.68 3m7vA1 ASN 386 HB3 -0.41 0.09 0.15 -0.04 2.79 2.58 3m7vA1 ASN 386 HD21 -0.84 0.56 -0.02 -0.04 7.03 6.69 3m7vA1 ASN 386 HD22 -2.44 -0.05 -0.19 -0.04 7.74 5.02 3m7vA1 PHE 387 H -0.02 0.35 -0.23 -0.55 8.34 7.89 3m7vA1 PHE 387 HA -0.01 0.20 0.59 -0.75 4.62 4.64 3m7vA1 PHE 387 HB2 -0.05 -0.00 0.03 -0.04 3.15 3.09 3m7vA1 PHE 387 HB3 -0.01 -0.03 0.09 -0.04 3.06 3.07 3m7vA1 PHE 387 HD2 -0.04 0.06 -0.03 -0.04 7.28 7.23 3m7vA1 PHE 387 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 3m7vA1 PHE 387 HZ 0.08 -0.02 -0.17 -0.04 7.32 7.17 3m7vA1 GLY 388 H 0.01 0.34 -0.36 -0.55 8.43 7.87 3m7vA1 GLY 388 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 3m7vA1 GLY 388 HA3 0.02 0.00 0.33 -0.51 4.01 3.86 3m7vA1 VAL 389 H 0.03 0.45 -0.08 -0.55 8.24 8.10 3m7vA1 VAL 389 HA 0.00 0.16 0.83 -0.75 4.13 4.37 3m7vA1 VAL 389 HB -0.01 -0.09 0.01 -0.04 2.12 1.98 3m7vA1 VAL 389 HG13 0.02 0.05 -0.25 -0.04 0.97 0.75 3m7vA1 VAL 389 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.73 3m7vA1 ASP 390 H -0.01 0.10 0.07 -0.55 8.40 8.00 3m7vA1 ASP 390 HA -0.02 0.03 0.45 -0.75 4.63 4.34 3m7vA1 ASP 390 HB2 -0.02 -0.06 0.05 -0.04 2.71 2.65 3m7vA1 ASP 390 HB3 -0.01 0.21 0.03 -0.04 2.70 2.89 3m7vA1 THR 391 H -0.02 0.06 0.10 -0.55 8.28 7.87 3m7vA1 THR 391 HA -0.03 0.02 0.50 -0.75 4.39 4.13 3m7vA1 THR 391 HB -0.01 0.02 -0.12 -0.04 4.32 4.16 3m7vA1 THR 391 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 3m7vA1 ALA 392 H -0.01 0.03 -0.03 -0.55 8.40 7.84 3m7vA1 ALA 392 HA -0.01 0.20 0.62 -0.75 4.34 4.40 3m7vA1 ALA 392 HB3 -0.02 0.00 0.12 -0.04 1.41 1.48 3m7vA1 MET 393 H 0.02 0.31 0.21 -0.55 8.47 8.46 3m7vA1 MET 393 HA 0.03 0.12 0.42 -0.75 4.52 4.34 3m7vA1 MET 393 HB2 0.06 0.01 0.27 -0.04 2.15 2.46 3m7vA1 MET 393 HB3 0.07 -0.04 0.05 -0.04 2.03 2.06 3m7vA1 MET 393 HG2 0.07 0.06 0.02 -0.04 2.63 2.74 3m7vA1 MET 393 HG3 0.02 0.05 0.05 -0.04 2.56 2.63 3m7vA1 MET 393 HE3 0.18 0.03 0.05 -0.04 2.10 2.32 3m7vA1 ILE 394 H 0.04 0.41 0.16 -0.55 8.25 8.30 3m7vA1 ILE 394 HA 0.02 0.23 0.75 -0.75 4.18 4.42 3m7vA1 ILE 394 HB 0.01 -0.10 -0.00 -0.04 1.89 1.76 3m7vA1 ILE 394 HG12 0.07 -0.04 -0.38 -0.04 1.49 1.10 3m7vA1 ILE 394 HG13 0.07 -0.00 -0.27 -0.04 1.21 0.97 3m7vA1 ILE 394 HG23 0.02 0.00 -0.24 -0.04 0.93 0.68 3m7vA1 ILE 394 HD13 0.06 0.00 -0.15 -0.04 0.88 0.76 3m7vA1 GLY 395 H 0.01 0.13 -0.01 -0.55 8.43 8.01 3m7vA1 GLY 395 HA2 0.06 -0.15 0.05 -0.51 4.01 3.46 3m7vA1 GLY 395 HA3 0.04 0.32 0.43 -0.51 4.01 4.29 3m7vA1 GLU 396 H 0.07 0.14 0.10 -0.55 8.60 8.36 3m7vA1 GLU 396 HA -0.00 0.21 0.80 -0.75 4.29 4.55 3m7vA1 GLU 396 HB2 0.07 -0.02 0.02 -0.04 2.09 2.12 3m7vA1 GLU 396 HB3 0.03 0.10 0.00 -0.04 1.99 2.08 3m7vA1 GLU 396 HG2 0.02 0.15 -0.23 -0.04 2.34 2.24 3m7vA1 GLU 396 HG3 0.04 -0.16 -0.22 -0.04 2.34 1.96 3m7vA1 SER 397 H -0.04 0.19 0.05 -0.55 8.46 8.11 3m7vA1 SER 397 HA -0.24 0.05 0.11 -0.75 4.49 3.66 3m7vA1 SER 397 HB2 -0.11 0.23 -0.10 -0.04 3.95 3.93 3m7vA1 SER 397 HB3 -0.06 0.03 0.09 -0.04 3.93 3.95 3m7vA1 PHE 398 H -0.76 0.19 0.16 -0.55 8.34 7.39 3m7vA1 PHE 398 HA -0.03 0.23 0.80 -0.75 4.62 4.86 3m7vA1 PHE 398 HB2 -0.06 0.01 0.14 -0.04 3.15 3.19 3m7vA1 PHE 398 HB3 -0.02 0.08 0.04 -0.04 3.06 3.11 3m7vA1 PHE 398 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.09 3m7vA1 PHE 398 HE2 0.01 -0.04 -0.22 -0.04 7.38 7.09 3m7vA1 PHE 398 HZ 0.01 -0.02 -0.14 -0.04 7.32 7.13 3m7vA1 LEU 399 H -0.13 0.11 -0.14 -0.55 8.37 7.67 3m7vA1 LEU 399 HA 0.03 0.12 0.24 -0.75 4.35 3.98 3m7vA1 LEU 399 HB2 -0.11 0.03 0.13 -0.04 1.64 1.65 3m7vA1 LEU 399 HB3 -0.06 0.00 0.04 -0.04 1.64 1.58 3m7vA1 LEU 399 HG -0.02 -0.02 -0.18 -0.04 1.64 1.38 3m7vA1 LEU 399 HD13 0.14 0.01 -0.03 -0.04 0.93 1.01 3m7vA1 LEU 399 HD23 -0.08 0.04 -0.13 -0.04 0.89 0.67 3m7vA1 ASP 400 H -0.02 0.09 -0.28 -0.55 8.40 7.65 3m7vA1 ASP 400 HA -0.04 0.08 0.27 -0.75 4.63 4.19 3m7vA1 ASP 400 HB2 -0.02 -0.00 -0.04 -0.04 2.71 2.61 3m7vA1 ASP 400 HB3 -0.03 0.06 -0.01 -0.04 2.70 2.68 3m7vA1 LYS 401 H -0.03 0.19 -0.44 -0.55 8.42 7.59 3m7vA1 LYS 401 HA -0.15 0.12 0.58 -0.75 4.32 4.13 3m7vA1 LYS 401 HB2 -0.15 0.10 -0.01 -0.04 1.87 1.77 3m7vA1 LYS 401 HB3 -0.26 0.03 0.01 -0.04 1.79 1.52 3m7vA1 LYS 401 HG2 -0.02 -0.13 -0.06 -0.04 1.46 1.21 3m7vA1 LYS 401 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.40 3m7vA1 LYS 401 HD2 -0.06 0.04 0.02 -0.04 1.69 1.64 3m7vA1 LYS 401 HD3 -0.06 0.04 -0.03 -0.04 1.68 1.59 3m7vA1 LYS 401 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3m7vA1 LYS 401 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 3m7vA1 LEU 402 H -0.10 0.26 -0.34 -0.55 8.37 7.65 3m7vA1 LEU 402 HA -0.68 0.14 0.63 -0.75 4.35 3.69 3m7vA1 LEU 402 HB2 0.18 0.10 -0.00 -0.04 1.64 1.87 3m7vA1 LEU 402 HB3 0.24 -0.02 -0.02 -0.04 1.64 1.79 3m7vA1 LEU 402 HG 0.10 0.10 -0.09 -0.04 1.64 1.70 3m7vA1 LEU 402 HD13 0.28 -0.03 -0.12 -0.04 0.93 1.02 3m7vA1 LEU 402 HD23 -0.22 0.00 -0.16 -0.04 0.89 0.46 3m7vA1 ILE 403 H -0.05 0.14 -0.23 -0.55 8.25 7.55 3m7vA1 ILE 403 HA 0.01 0.22 0.60 -0.75 4.18 4.25 3m7vA1 ILE 403 HB -0.07 -0.01 -0.04 -0.04 1.89 1.73 3m7vA1 ILE 403 HG12 -0.22 0.09 -0.20 -0.04 1.49 1.12 3m7vA1 ILE 403 HG13 0.06 -0.06 -0.35 -0.04 1.21 0.82 3m7vA1 ILE 403 HG23 -0.11 0.01 -0.02 -0.04 0.93 0.77 3m7vA1 ILE 403 HD13 -0.44 -0.01 -0.13 -0.04 0.88 0.27