============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 2 0.840 65.920 17.631 72.891 -99.200 -91.000 TYR 34 0.840 50.176 21.351 75.545 -99.200 -91.000 TYR 36 0.840 45.226 29.367 72.841 -99.200 -91.000 TYR 43 0.840 38.666 38.539 63.410 -99.200 -91.000 PHE 63 1.000 50.975 19.406 70.140 -99.200 -91.000 TYR 67 0.840 52.941 14.628 65.624 -99.200 -91.000 HIS 75 0.900 51.954 19.230 85.274 -99.200 -91.000 TYR 88 0.840 62.858 22.388 91.545 -99.200 -91.000 HIS 91 0.900 47.323 19.555 88.852 -99.200 -91.000 PHE 98 1.000 53.500 16.513 90.009 -99.200 -91.000 PHE 100 1.000 57.998 17.853 85.081 -99.200 -91.000 TYR 102 0.840 67.352 22.476 82.022 -99.200 -91.000 TRP 117 1.040 43.415 52.316 86.104 -99.200 -91.000 TRP6 117 1.020 43.391 51.298 83.971 -99.200 -91.000 HIS 126 0.900 35.082 40.161 80.674 -99.200 -91.000 PHE 164 1.000 33.255 44.182 72.893 -99.200 -91.000 HIS 178 0.900 50.860 51.983 74.123 -99.200 -91.000 TYR 183 0.840 49.094 51.893 61.158 -99.200 -91.000 TYR 189 0.840 44.338 58.476 55.307 -99.200 -91.000 TYR 191 0.840 42.754 59.296 65.928 -99.200 -91.000 HIS 197 0.900 31.968 51.900 59.961 -99.200 -91.000 HIS 198 0.900 27.463 56.661 63.739 -99.200 -91.000 PHE 210 1.000 38.284 49.935 84.632 -99.200 -91.000 TYR 226 0.840 33.468 59.495 79.664 -99.200 -91.000 PHE 243 1.000 59.175 30.933 84.429 -99.200 -91.000 HIS 253 0.900 63.260 49.278 82.038 -99.200 -91.000 TYR 262 0.840 73.662 30.619 65.745 -99.200 -91.000 TYR 270 0.840 68.961 26.389 73.058 -99.200 -91.000 HIS 278 0.900 60.172 39.234 69.513 -99.200 -91.000 TYR 279 0.840 69.198 41.616 64.111 -99.200 -91.000 HIS 280 0.900 63.010 46.307 63.249 -99.200 -91.000 HIS 286 0.900 68.893 40.635 69.573 -99.200 -91.000 HIS 288 0.900 58.509 41.902 73.860 -99.200 -91.000 PHE 312 1.000 64.145 35.855 64.444 -99.200 -91.000 PHE 323 1.000 38.659 50.702 63.404 -99.200 -91.000 HIS 341 0.900 69.014 60.927 67.374 -99.200 -91.000 TYR 344 0.840 62.452 60.162 58.991 -99.200 -91.000 TYR 356 0.840 41.275 51.682 32.924 -99.200 -91.000 TYR 357 0.840 38.119 46.091 36.737 -99.200 -91.000 TYR 364 0.840 43.724 57.255 51.365 -99.200 -91.000 TYR 369 0.840 63.294 58.481 50.386 -99.200 -91.000 PHE 398 1.000 64.675 38.468 54.581 -99.200 -91.000 HIS 403 0.900 64.736 56.713 43.513 -99.200 -91.000 TYR 412 0.840 47.903 46.787 34.528 -99.200 -91.000 TYR 416 0.840 43.602 40.291 39.436 -99.200 -91.000 TRP 420 1.040 54.505 53.098 35.720 -99.200 -91.000 TRP6 420 1.020 56.798 52.557 35.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cgbB1 ASN 2 HA -0.03 0.07 0.38 -0.75 4.76 4.42 3cgbB1 ASN 2 HB2 -0.04 -0.14 0.09 -0.04 2.88 2.75 3cgbB1 ASN 2 HB3 0.03 0.14 -0.00 -0.04 2.79 2.91 3cgbB1 ASN 2 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.94 3cgbB1 ASN 2 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.57 3cgbB1 TYR 3 H 0.15 0.54 0.28 -0.55 8.29 8.71 3cgbB1 TYR 3 HA 0.03 0.26 1.10 -0.75 4.56 5.21 3cgbB1 TYR 3 HB2 -0.02 -0.10 0.06 -0.04 3.06 2.96 3cgbB1 TYR 3 HB3 -0.04 0.02 -0.03 -0.04 2.98 2.89 3cgbB1 TYR 3 HD2 -0.03 -0.03 -0.11 -0.04 7.15 6.94 3cgbB1 TYR 3 HE2 -0.03 0.00 -0.06 -0.04 6.85 6.73 3cgbB1 VAL 4 H 0.09 0.62 0.41 -0.55 8.24 8.81 3cgbB1 VAL 4 HA 0.01 0.30 1.02 -0.75 4.13 4.71 3cgbB1 VAL 4 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 3cgbB1 VAL 4 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.69 3cgbB1 VAL 4 HG23 0.14 -0.00 -0.29 -0.04 0.95 0.76 3cgbB1 ILE 5 H -0.06 0.55 0.35 -0.55 8.25 8.54 3cgbB1 ILE 5 HA -0.04 0.17 1.00 -0.75 4.18 4.55 3cgbB1 ILE 5 HB -0.07 -0.05 0.12 -0.04 1.89 1.86 3cgbB1 ILE 5 HG12 -0.06 0.02 -0.10 -0.04 1.49 1.31 3cgbB1 ILE 5 HG13 -0.03 -0.01 -0.51 -0.04 1.21 0.61 3cgbB1 ILE 5 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.69 3cgbB1 ILE 5 HD13 -0.09 0.06 -0.14 -0.04 0.88 0.66 3cgbB1 ILE 6 H -0.03 0.73 0.34 -0.55 8.25 8.75 3cgbB1 ILE 6 HA -0.08 0.16 1.11 -0.75 4.18 4.61 3cgbB1 ILE 6 HB 0.05 -0.12 0.26 -0.04 1.89 2.03 3cgbB1 ILE 6 HG12 -0.03 0.01 -0.11 -0.04 1.49 1.32 3cgbB1 ILE 6 HG13 -0.01 0.05 -0.16 -0.04 1.21 1.05 3cgbB1 ILE 6 HG23 -0.14 -0.01 -0.00 -0.04 0.93 0.74 3cgbB1 ILE 6 HD13 0.14 -0.01 -0.09 -0.04 0.88 0.88 3cgbB1 GLY 7 H -0.12 0.73 0.24 -0.55 8.43 8.74 3cgbB1 GLY 7 HA2 -0.12 -0.14 0.49 -0.51 4.01 3.73 3cgbB1 GLY 7 HA3 -0.07 0.36 0.74 -0.51 4.01 4.53 3cgbB1 GLY 8 H -0.24 0.07 0.13 -0.55 8.43 7.85 3cgbB1 GLY 8 HA2 -0.33 0.30 0.59 -0.51 4.01 4.06 3cgbB1 GLY 8 HA3 -0.94 0.01 0.30 -0.51 4.01 2.87 3cgbB1 ASP 9 H -0.12 0.15 -0.29 -0.55 8.40 7.59 3cgbB1 ASP 9 HA -0.04 0.09 1.02 -0.75 4.63 4.96 3cgbB1 ASP 9 HB2 -0.07 -0.00 -0.08 -0.04 2.71 2.52 3cgbB1 ASP 9 HB3 -0.10 -0.08 0.18 -0.04 2.70 2.66 3cgbB1 ALA 10 H -0.10 0.06 0.16 -0.55 8.40 7.98 3cgbB1 ALA 10 HA -0.03 0.16 0.16 -0.75 4.34 3.87 3cgbB1 ALA 10 HB3 -0.06 -0.02 0.12 -0.04 1.41 1.40 3cgbB1 ALA 11 H -0.05 -0.11 -0.08 -0.55 8.40 7.62 3cgbB1 ALA 11 HA -0.03 0.24 0.30 -0.75 4.34 4.09 3cgbB1 ALA 11 HB3 -0.02 -0.05 -0.07 -0.04 1.41 1.23 3cgbB1 GLY 12 H -0.06 -0.13 -0.31 -0.55 8.43 7.38 3cgbB1 GLY 12 HA2 -0.06 0.09 0.07 -0.51 4.01 3.60 3cgbB1 GLY 12 HA3 -0.08 0.22 0.14 -0.51 4.01 3.78 3cgbB1 SER 14 HA -0.02 -0.08 0.24 -0.75 4.49 3.88 3cgbB1 SER 14 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 3cgbB1 SER 14 HB3 -0.02 -0.02 -0.04 -0.04 3.93 3.80 3cgbB1 ALA 15 H -0.06 0.31 -1.32 -0.55 8.40 6.78 3cgbB1 ALA 15 HA -0.08 0.10 0.50 -0.75 4.34 4.11 3cgbB1 ALA 15 HB3 -0.09 0.02 0.07 -0.04 1.41 1.36 3cgbB1 ALA 16 H -0.10 0.46 0.23 -0.55 8.40 8.45 3cgbB1 ALA 16 HA -0.13 0.03 0.18 -0.75 4.34 3.67 3cgbB1 ALA 16 HB3 -0.13 -0.01 -0.05 -0.04 1.41 1.19 3cgbB1 GLN 18 HA -0.07 -0.12 0.31 -0.75 4.36 3.72 3cgbB1 GLN 18 HB2 -0.10 0.14 0.09 -0.04 2.15 2.25 3cgbB1 GLN 18 HB3 -0.07 -0.02 -0.14 -0.04 2.02 1.74 3cgbB1 GLN 18 HG2 -0.05 0.23 0.21 -0.04 2.40 2.75 3cgbB1 GLN 18 HG3 -0.04 0.13 0.17 -0.04 2.39 2.61 3cgbB1 GLN 18 HE21 -0.03 -0.07 0.02 -0.04 6.97 6.86 3cgbB1 GLN 18 HE22 -0.03 0.03 0.07 -0.04 7.69 7.71 3cgbB1 ILE 19 H -0.16 0.55 -0.73 -0.55 8.25 7.36 3cgbB1 ILE 19 HA -0.22 0.08 0.38 -0.75 4.18 3.67 3cgbB1 ILE 19 HB -0.28 0.02 0.11 -0.04 1.89 1.70 3cgbB1 ILE 19 HG12 -0.70 0.05 0.00 -0.04 1.49 0.80 3cgbB1 ILE 19 HG13 -0.30 0.07 -0.01 -0.04 1.21 0.94 3cgbB1 ILE 19 HG23 -0.65 -0.02 -0.13 -0.04 0.93 0.08 3cgbB1 ILE 19 HD13 -0.37 -0.04 -0.18 -0.04 0.88 0.24 3cgbB1 VAL 20 H -0.11 0.63 0.25 -0.55 8.24 8.46 3cgbB1 VAL 20 HA -0.02 0.13 0.40 -0.75 4.13 3.88 3cgbB1 VAL 20 HB -0.06 0.13 0.09 -0.04 2.12 2.24 3cgbB1 VAL 20 HG13 0.04 -0.04 -0.16 -0.04 0.97 0.77 3cgbB1 VAL 20 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 3cgbB1 ARG 21 H -0.06 0.15 -0.34 -0.55 8.46 7.67 3cgbB1 ARG 21 HA 0.01 0.06 0.50 -0.75 4.34 4.16 3cgbB1 ARG 21 HB2 -0.04 0.11 0.04 -0.04 1.90 1.96 3cgbB1 ARG 21 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.68 3cgbB1 ARG 21 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 3cgbB1 ARG 21 HG3 -0.07 -0.01 -0.09 -0.04 1.67 1.46 3cgbB1 ARG 21 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3cgbB1 ARG 21 HD3 -0.01 -0.07 -0.04 -0.04 3.22 3.06 3cgbB1 ASN 22 H -0.04 0.39 -0.37 -0.55 8.53 7.96 3cgbB1 ASN 22 HA -0.01 0.11 0.86 -0.75 4.76 4.97 3cgbB1 ASN 22 HB2 -0.04 0.21 0.05 -0.04 2.88 3.05 3cgbB1 ASN 22 HB3 -0.02 -0.08 0.13 -0.04 2.79 2.78 3cgbB1 ASN 22 HD21 -0.03 -0.13 -0.05 -0.04 7.03 6.79 3cgbB1 ASN 22 HD22 -0.05 0.47 0.06 -0.04 7.74 8.18 3cgbB1 ASP 23 H -0.02 0.44 -0.11 -0.55 8.40 8.16 3cgbB1 ASP 23 HA 0.02 0.00 0.66 -0.75 4.63 4.56 3cgbB1 ASP 23 HB2 0.03 0.12 -0.01 -0.04 2.71 2.80 3cgbB1 ASP 23 HB3 0.01 0.11 0.18 -0.04 2.70 2.96 3cgbB1 GLU 24 H 0.03 0.13 0.07 -0.55 8.60 8.28 3cgbB1 GLU 24 HA 0.03 0.24 0.41 -0.75 4.29 4.22 3cgbB1 GLU 24 HB2 0.02 -0.04 0.02 -0.04 2.09 2.05 3cgbB1 GLU 24 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 3cgbB1 GLU 24 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 3cgbB1 GLU 24 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 3cgbB1 ASN 25 H 0.04 0.01 -0.16 -0.55 8.53 7.88 3cgbB1 ASN 25 HA 0.04 0.13 0.60 -0.75 4.76 4.77 3cgbB1 ASN 25 HB2 0.05 0.03 -0.02 -0.04 2.88 2.90 3cgbB1 ASN 25 HB3 0.03 -0.00 0.09 -0.04 2.79 2.87 3cgbB1 ASN 25 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 3cgbB1 ASN 25 HD22 0.03 0.04 0.01 -0.04 7.74 7.77 3cgbB1 ALA 26 H 0.08 0.33 -0.50 -0.55 8.40 7.76 3cgbB1 ALA 26 HA 0.21 -0.01 0.15 -0.75 4.34 3.93 3cgbB1 ALA 26 HB3 0.18 0.02 -0.02 -0.04 1.41 1.55 3cgbB1 ASN 27 H 0.12 0.19 0.18 -0.55 8.53 8.47 3cgbB1 ASN 27 HA 0.07 0.21 0.98 -0.75 4.76 5.27 3cgbB1 ASN 27 HB2 0.05 0.05 0.11 -0.04 2.88 3.05 3cgbB1 ASN 27 HB3 0.04 0.01 0.26 -0.04 2.79 3.06 3cgbB1 ASN 27 HD21 0.06 -0.05 -0.03 -0.04 7.03 6.97 3cgbB1 ASN 27 HD22 0.04 0.01 0.06 -0.04 7.74 7.82 3cgbB1 VAL 28 H 0.07 0.31 0.07 -0.55 8.24 8.14 3cgbB1 VAL 28 HA 0.12 0.31 0.90 -0.75 4.13 4.70 3cgbB1 VAL 28 HB 0.01 -0.04 0.10 -0.04 2.12 2.14 3cgbB1 VAL 28 HG13 -0.03 -0.03 -0.23 -0.04 0.97 0.64 3cgbB1 VAL 28 HG23 -0.00 0.04 -0.17 -0.04 0.95 0.78 3cgbB1 VAL 29 H 0.03 0.76 0.40 -0.55 8.24 8.88 3cgbB1 VAL 29 HA -0.06 0.22 0.99 -0.75 4.13 4.52 3cgbB1 VAL 29 HB -0.05 0.00 0.19 -0.04 2.12 2.21 3cgbB1 VAL 29 HG13 -0.37 -0.02 -0.10 -0.04 0.97 0.44 3cgbB1 VAL 29 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 3cgbB1 THR 30 H -0.10 0.47 0.14 -0.55 8.28 8.23 3cgbB1 THR 30 HA -0.09 0.26 1.08 -0.75 4.39 4.89 3cgbB1 THR 30 HB -0.02 -0.01 -0.04 -0.04 4.32 4.22 3cgbB1 THR 30 HG23 -0.09 0.02 -0.24 -0.04 1.22 0.87 3cgbB1 LEU 31 H -0.12 0.70 0.32 -0.55 8.37 8.72 3cgbB1 LEU 31 HA -0.16 0.17 1.03 -0.75 4.35 4.64 3cgbB1 LEU 31 HB2 -0.12 -0.09 0.13 -0.04 1.64 1.52 3cgbB1 LEU 31 HB3 -0.09 0.03 -0.09 -0.04 1.64 1.44 3cgbB1 LEU 31 HG -0.31 0.02 -0.36 -0.04 1.64 0.95 3cgbB1 LEU 31 HD13 -0.21 -0.01 -0.22 -0.04 0.93 0.45 3cgbB1 LEU 31 HD23 -0.78 0.04 -0.19 -0.04 0.89 -0.09 3cgbB1 GLU 32 H -0.06 0.54 0.17 -0.55 8.60 8.71 3cgbB1 GLU 32 HA -0.16 -0.03 1.01 -0.75 4.29 4.34 3cgbB1 GLU 32 HB2 -0.63 -0.08 -0.05 -0.04 2.09 1.29 3cgbB1 GLU 32 HB3 -0.23 0.33 0.14 -0.04 1.99 2.19 3cgbB1 GLU 32 HG2 -0.43 0.05 -0.25 -0.04 2.34 1.67 3cgbB1 GLU 32 HG3 -0.12 0.08 -0.37 -0.04 2.34 1.90 3cgbB1 LYS 33 H -0.09 0.06 0.18 -0.55 8.42 8.02 3cgbB1 LYS 33 HA -0.03 0.10 0.07 -0.75 4.32 3.71 3cgbB1 LYS 33 HB2 -0.07 0.04 0.14 -0.04 1.87 1.93 3cgbB1 LYS 33 HB3 -0.05 -0.09 0.11 -0.04 1.79 1.71 3cgbB1 LYS 33 HG2 -0.03 -0.01 -0.16 -0.04 1.46 1.21 3cgbB1 LYS 33 HG3 -0.05 0.02 -0.03 -0.04 1.46 1.36 3cgbB1 LYS 33 HD2 -0.03 0.05 -0.02 -0.04 1.69 1.64 3cgbB1 LYS 33 HD3 -0.06 0.03 0.02 -0.04 1.68 1.63 3cgbB1 LYS 33 HE2 -0.03 -0.05 0.04 -0.04 2.99 2.90 3cgbB1 LYS 33 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 3cgbB1 GLY 34 H -0.06 -0.01 -0.04 -0.55 8.43 7.78 3cgbB1 GLY 34 HA2 -0.02 0.23 0.68 -0.51 4.01 4.39 3cgbB1 GLY 34 HA3 -0.03 -0.05 0.39 -0.51 4.01 3.81 3cgbB1 GLU 35 H -0.02 0.11 0.17 -0.55 8.60 8.31 3cgbB1 GLU 35 HA 0.06 0.21 0.84 -0.75 4.29 4.65 3cgbB1 GLU 35 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 3cgbB1 GLU 35 HB3 0.03 0.04 0.13 -0.04 1.99 2.16 3cgbB1 GLU 35 HG2 0.04 0.06 -0.02 -0.04 2.34 2.38 3cgbB1 GLU 35 HG3 0.01 -0.06 -0.21 -0.04 2.34 2.05 3cgbB1 ILE 36 H -0.02 0.01 -0.03 -0.55 8.25 7.67 3cgbB1 ILE 36 HA 0.11 0.22 1.06 -0.75 4.18 4.81 3cgbB1 ILE 36 HB -0.25 -0.11 0.11 -0.04 1.89 1.60 3cgbB1 ILE 36 HG12 -0.03 0.13 -0.10 -0.04 1.49 1.45 3cgbB1 ILE 36 HG13 -0.05 -0.19 -0.31 -0.04 1.21 0.62 3cgbB1 ILE 36 HG23 -0.03 0.04 -0.12 -0.04 0.93 0.78 3cgbB1 ILE 36 HD13 -0.16 -0.01 -0.01 -0.04 0.88 0.66 3cgbB1 TYR 37 H 0.38 0.11 0.13 -0.55 8.29 8.36 3cgbB1 TYR 37 HA 0.11 0.20 0.82 -0.75 4.56 4.93 3cgbB1 TYR 37 HB2 0.21 -0.15 0.11 -0.04 3.06 3.19 3cgbB1 TYR 37 HB3 0.28 0.14 -0.01 -0.04 2.98 3.35 3cgbB1 TYR 37 HD2 -0.18 -0.02 -0.12 -0.04 7.15 6.79 3cgbB1 TYR 37 HE2 -0.17 0.08 -0.23 -0.04 6.85 6.50 3cgbB1 SER 38 H 0.16 0.56 0.39 -0.55 8.46 9.03 3cgbB1 SER 38 HA 0.09 -0.09 0.44 -0.75 4.49 4.18 3cgbB1 SER 38 HB2 0.37 0.19 0.01 -0.04 3.95 4.47 3cgbB1 SER 38 HB3 0.20 -0.02 0.07 -0.04 3.93 4.13 3cgbB1 TYR 39 H -0.10 0.09 0.13 -0.55 8.29 7.87 3cgbB1 TYR 39 HA 0.05 0.33 1.03 -0.75 4.56 5.21 3cgbB1 TYR 39 HB2 0.03 0.01 -0.15 -0.04 3.06 2.91 3cgbB1 TYR 39 HB3 0.05 0.11 -0.20 -0.04 2.98 2.90 3cgbB1 TYR 39 HD2 0.02 0.08 -0.39 -0.04 7.15 6.82 3cgbB1 TYR 39 HE2 -0.01 0.08 0.00 -0.04 6.85 6.88 3cgbB1 ALA 40 H 0.11 0.61 0.21 -0.55 8.40 8.79 3cgbB1 ALA 40 HA -0.10 0.09 0.74 -0.75 4.34 4.31 3cgbB1 ALA 40 HB3 0.02 0.03 0.16 -0.04 1.41 1.58 3cgbB1 GLN 41 H -0.27 0.31 0.19 -0.55 8.47 8.15 3cgbB1 GLN 41 HA 0.12 0.09 0.43 -0.75 4.36 4.25 3cgbB1 GLN 41 HB2 -0.09 -0.08 0.16 -0.04 2.15 2.09 3cgbB1 GLN 41 HB3 0.01 0.09 0.05 -0.04 2.02 2.13 3cgbB1 GLN 41 HG2 0.15 0.28 0.20 -0.04 2.40 2.99 3cgbB1 GLN 41 HG3 -0.45 -0.05 0.12 -0.04 2.39 1.97 3cgbB1 GLN 41 HE21 -0.00 -0.01 0.06 -0.04 6.97 6.98 3cgbB1 GLN 41 HE22 0.03 -0.05 0.06 -0.04 7.69 7.69 3cgbB1 CYS 42 H -0.01 0.03 -0.29 -0.55 8.50 7.68 3cgbB1 CYS 42 HA 0.03 0.00 0.39 -0.75 4.58 4.25 3cgbB1 CYS 42 HB2 0.06 0.00 0.03 -0.04 2.97 3.02 3cgbB1 CYS 42 HB3 0.01 0.00 0.10 -0.04 2.97 3.04 3cgbB1 GLY 43 H 0.07 0.41 -0.32 -0.55 8.43 8.04 3cgbB1 GLY 43 HA2 0.25 0.13 0.50 -0.51 4.01 4.38 3cgbB1 GLY 43 HA3 0.11 0.08 0.25 -0.51 4.01 3.94 3cgbB1 LEU 44 H 0.06 0.34 -0.32 -0.55 8.37 7.90 3cgbB1 LEU 44 HA 0.02 -0.04 0.32 -0.75 4.35 3.90 3cgbB1 LEU 44 HB2 0.02 0.35 0.13 -0.04 1.64 2.10 3cgbB1 LEU 44 HB3 -0.02 0.01 -0.12 -0.04 1.64 1.47 3cgbB1 LEU 44 HG 0.03 -0.02 -0.11 -0.04 1.64 1.50 3cgbB1 LEU 44 HD13 0.09 -0.04 -0.09 -0.04 0.93 0.84 3cgbB1 LEU 44 HD23 0.12 -0.06 -0.16 -0.04 0.89 0.75 3cgbB1 PRO 45 HA -0.25 0.09 0.44 -0.51 4.44 4.21 3cgbB1 PRO 45 HB2 -0.90 0.06 -0.03 -0.04 2.28 1.38 3cgbB1 PRO 45 HB3 -0.38 0.11 0.09 -0.04 2.02 1.80 3cgbB1 PRO 45 HG2 -0.21 0.04 0.05 -0.04 2.03 1.87 3cgbB1 PRO 45 HG3 -0.16 0.04 0.02 -0.04 2.03 1.89 3cgbB1 PRO 45 HD2 -0.11 0.29 -0.17 -0.04 3.68 3.65 3cgbB1 PRO 45 HD3 -0.06 0.10 0.03 -0.04 3.65 3.67 3cgbB1 TYR 46 H -0.09 0.33 -0.53 -0.55 8.29 7.46 3cgbB1 TYR 46 HA -0.04 0.14 0.55 -0.75 4.56 4.46 3cgbB1 TYR 46 HB2 -0.01 0.07 0.03 -0.04 3.06 3.11 3cgbB1 TYR 46 HB3 -0.02 -0.01 -0.01 -0.04 2.98 2.89 3cgbB1 TYR 46 HD2 -0.02 0.02 0.01 -0.04 7.15 7.11 3cgbB1 TYR 46 HE2 -0.02 0.03 -0.00 -0.04 6.85 6.82 3cgbB1 VAL 47 H 0.04 0.37 -0.01 -0.55 8.24 8.09 3cgbB1 VAL 47 HA 0.03 0.22 0.63 -0.75 4.13 4.25 3cgbB1 VAL 47 HB 0.01 0.05 0.06 -0.04 2.12 2.20 3cgbB1 VAL 47 HG13 0.00 0.00 -0.25 -0.04 0.97 0.69 3cgbB1 VAL 47 HG23 0.04 -0.02 -0.28 -0.04 0.95 0.66 3cgbB1 ILE 48 H -0.07 0.42 -0.13 -0.55 8.25 7.92 3cgbB1 ILE 48 HA -0.05 0.05 0.31 -0.75 4.18 3.74 3cgbB1 ILE 48 HB -0.20 0.06 0.04 -0.04 1.89 1.75 3cgbB1 ILE 48 HG12 -0.07 0.03 0.01 -0.04 1.49 1.43 3cgbB1 ILE 48 HG13 -0.07 -0.03 0.04 -0.04 1.21 1.12 3cgbB1 ILE 48 HG23 -0.14 0.01 -0.13 -0.04 0.93 0.62 3cgbB1 ILE 48 HD13 -0.10 -0.04 -0.09 -0.04 0.88 0.60 3cgbB1 SER 49 H -0.09 0.19 -0.32 -0.55 8.46 7.69 3cgbB1 SER 49 HA -0.06 0.19 0.46 -0.75 4.49 4.32 3cgbB1 SER 49 HB2 -0.02 0.06 0.13 -0.04 3.95 4.07 3cgbB1 SER 49 HB3 -0.10 0.06 0.16 -0.04 3.93 4.01 3cgbB1 GLY 50 H -0.00 0.28 -0.71 -0.55 8.43 7.45 3cgbB1 GLY 50 HA2 0.01 0.09 0.27 -0.51 4.01 3.87 3cgbB1 GLY 50 HA3 0.01 0.13 0.58 -0.51 4.01 4.22 3cgbB1 ALA 51 H 0.05 0.05 -0.36 -0.55 8.40 7.59 3cgbB1 ALA 51 HA 0.02 0.05 0.37 -0.75 4.34 4.03 3cgbB1 ALA 51 HB3 0.08 -0.02 0.04 -0.04 1.41 1.47 3cgbB1 ILE 52 H 0.05 0.47 -0.20 -0.55 8.25 8.02 3cgbB1 ILE 52 HA 0.02 0.14 0.80 -0.75 4.18 4.38 3cgbB1 ILE 52 HB 0.06 -0.05 -0.26 -0.04 1.89 1.60 3cgbB1 ILE 52 HG12 0.02 0.05 -0.10 -0.04 1.49 1.41 3cgbB1 ILE 52 HG13 0.06 0.00 -0.41 -0.04 1.21 0.81 3cgbB1 ILE 52 HG23 0.03 -0.04 -0.11 -0.04 0.93 0.76 3cgbB1 ILE 52 HD13 0.08 -0.01 -0.11 -0.04 0.88 0.79 3cgbB1 ALA 53 H 0.01 0.09 0.09 -0.55 8.40 8.04 3cgbB1 ALA 53 HA 0.01 0.20 0.19 -0.75 4.34 3.99 3cgbB1 ALA 53 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 3cgbB1 SER 54 H 0.02 0.16 -0.04 -0.55 8.46 8.05 3cgbB1 SER 54 HA 0.01 0.25 0.58 -0.75 4.49 4.57 3cgbB1 SER 54 HB2 0.01 -0.10 0.11 -0.04 3.95 3.92 3cgbB1 SER 54 HB3 0.01 0.25 -0.20 -0.04 3.93 3.95 3cgbB1 THR 55 H 0.01 0.26 0.12 -0.55 8.28 8.12 3cgbB1 THR 55 HA 0.03 0.11 0.32 -0.75 4.39 4.10 3cgbB1 THR 55 HB -0.00 -0.05 0.04 -0.04 4.32 4.27 3cgbB1 THR 55 HG23 0.00 0.04 0.02 -0.04 1.22 1.23 3cgbB1 GLU 56 H 0.01 0.12 -0.26 -0.55 8.60 7.93 3cgbB1 GLU 56 HA 0.02 0.05 0.36 -0.75 4.29 3.96 3cgbB1 GLU 56 HB2 0.01 -0.00 0.06 -0.04 2.09 2.12 3cgbB1 GLU 56 HB3 0.01 0.02 -0.01 -0.04 1.99 1.96 3cgbB1 GLU 56 HG2 0.01 0.06 -0.18 -0.04 2.34 2.19 3cgbB1 GLU 56 HG3 0.02 -0.01 0.08 -0.04 2.34 2.38 3cgbB1 LYS 57 H 0.02 0.32 -0.52 -0.55 8.42 7.69 3cgbB1 LYS 57 HA 0.02 0.13 0.42 -0.75 4.32 4.14 3cgbB1 LYS 57 HB2 0.03 0.15 0.06 -0.04 1.87 2.06 3cgbB1 LYS 57 HB3 0.02 0.03 0.06 -0.04 1.79 1.85 3cgbB1 LYS 57 HG2 0.01 -0.09 -0.01 -0.04 1.46 1.32 3cgbB1 LYS 57 HG3 0.01 -0.12 0.07 -0.04 1.46 1.38 3cgbB1 LYS 57 HD2 0.01 0.05 0.05 -0.04 1.69 1.75 3cgbB1 LYS 57 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 3cgbB1 LYS 57 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 3cgbB1 LYS 57 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 3cgbB1 LEU 58 H 0.05 0.45 -0.35 -0.55 8.37 7.97 3cgbB1 LEU 58 HA 0.06 0.15 0.54 -0.75 4.35 4.34 3cgbB1 LEU 58 HB2 0.12 0.10 0.06 -0.04 1.64 1.88 3cgbB1 LEU 58 HB3 0.13 -0.21 0.17 -0.04 1.64 1.69 3cgbB1 LEU 58 HG 0.06 0.04 -0.03 -0.04 1.64 1.67 3cgbB1 LEU 58 HD13 0.09 0.02 -0.14 -0.04 0.93 0.86 3cgbB1 LEU 58 HD23 0.07 0.02 -0.09 -0.04 0.89 0.85 3cgbB1 ILE 59 H 0.06 0.32 -0.39 -0.55 8.25 7.70 3cgbB1 ILE 59 HA 0.15 0.03 0.69 -0.75 4.18 4.30 3cgbB1 ILE 59 HB 0.05 0.15 0.13 -0.04 1.89 2.18 3cgbB1 ILE 59 HG12 0.10 0.04 -0.03 -0.04 1.49 1.56 3cgbB1 ILE 59 HG13 0.09 -0.10 -0.06 -0.04 1.21 1.09 3cgbB1 ILE 59 HG23 0.08 0.02 -0.23 -0.04 0.93 0.76 3cgbB1 ILE 59 HD13 0.03 -0.03 0.02 -0.04 0.88 0.85 3cgbB1 ALA 60 H 0.11 0.70 0.46 -0.55 8.40 9.13 3cgbB1 ALA 60 HA 0.03 0.14 0.60 -0.75 4.34 4.35 3cgbB1 ALA 60 HB3 0.04 -0.02 0.01 -0.04 1.41 1.41 3cgbB1 ARG 61 H 0.09 0.35 0.08 -0.55 8.46 8.42 3cgbB1 ARG 61 HA -0.11 0.08 0.51 -0.75 4.34 4.07 3cgbB1 ARG 61 HB2 -0.14 0.13 -0.19 -0.04 1.90 1.65 3cgbB1 ARG 61 HB3 -0.23 -0.06 -0.04 -0.04 1.80 1.43 3cgbB1 ARG 61 HG2 -1.45 -0.03 -0.19 -0.04 1.67 -0.04 3cgbB1 ARG 61 HG3 -0.37 -0.05 0.04 -0.04 1.67 1.25 3cgbB1 ARG 61 HD2 -0.62 0.01 -0.12 -0.04 3.22 2.45 3cgbB1 ARG 61 HD3 -0.25 0.01 -0.14 -0.04 3.22 2.79 3cgbB1 ASN 62 H -0.10 0.14 0.09 -0.55 8.53 8.11 3cgbB1 ASN 62 HA 0.10 0.31 0.97 -0.75 4.76 5.39 3cgbB1 ASN 62 HB2 0.03 -0.10 0.18 -0.04 2.88 2.95 3cgbB1 ASN 62 HB3 0.02 0.12 0.05 -0.04 2.79 2.95 3cgbB1 ASN 62 HD21 -0.03 0.06 0.01 -0.04 7.03 7.03 3cgbB1 ASN 62 HD22 -0.00 0.07 0.02 -0.04 7.74 7.78 3cgbB1 VAL 63 H 0.07 0.18 0.19 -0.55 8.24 8.14 3cgbB1 VAL 63 HA 0.04 0.11 0.29 -0.75 4.13 3.82 3cgbB1 VAL 63 HB -0.08 -0.04 0.11 -0.04 2.12 2.08 3cgbB1 VAL 63 HG13 0.01 0.02 0.04 -0.04 0.97 1.00 3cgbB1 VAL 63 HG23 -0.36 0.03 -0.06 -0.04 0.95 0.52 3cgbB1 LYS 64 H -0.01 0.04 -0.16 -0.55 8.42 7.73 3cgbB1 LYS 64 HA -0.02 0.13 0.51 -0.75 4.32 4.18 3cgbB1 LYS 64 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.90 3cgbB1 LYS 64 HB3 -0.03 -0.03 0.02 -0.04 1.79 1.71 3cgbB1 LYS 64 HG2 -0.04 0.03 -0.07 -0.04 1.46 1.34 3cgbB1 LYS 64 HG3 -0.02 0.04 0.05 -0.04 1.46 1.48 3cgbB1 LYS 64 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.61 3cgbB1 LYS 64 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.65 3cgbB1 LYS 64 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 3cgbB1 LYS 64 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 3cgbB1 THR 65 H -0.09 0.10 -0.20 -0.55 8.28 7.54 3cgbB1 THR 65 HA -0.12 0.07 0.56 -0.75 4.39 4.14 3cgbB1 THR 65 HB -0.29 0.09 0.07 -0.04 4.32 4.16 3cgbB1 THR 65 HG23 -0.12 0.03 -0.05 -0.04 1.22 1.04 3cgbB1 PHE 66 H -0.12 0.39 -0.13 -0.55 8.34 7.94 3cgbB1 PHE 66 HA 0.21 0.07 0.35 -0.75 4.62 4.49 3cgbB1 PHE 66 HB2 -0.17 0.02 0.08 -0.04 3.15 3.03 3cgbB1 PHE 66 HB3 -0.09 0.02 -0.09 -0.04 3.06 2.86 3cgbB1 PHE 66 HD2 -0.09 -0.05 -0.23 -0.04 7.28 6.88 3cgbB1 PHE 66 HE2 0.04 0.05 -0.18 -0.04 7.38 7.26 3cgbB1 PHE 66 HZ 0.05 0.00 -0.13 -0.04 7.32 7.20 3cgbB1 ARG 67 H 0.05 0.44 -0.18 -0.55 8.46 8.22 3cgbB1 ARG 67 HA 0.03 0.38 0.62 -0.75 4.34 4.62 3cgbB1 ARG 67 HB2 -0.01 -0.06 0.24 -0.04 1.90 2.02 3cgbB1 ARG 67 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.77 3cgbB1 ARG 67 HG2 -0.04 0.04 0.16 -0.04 1.67 1.79 3cgbB1 ARG 67 HG3 -0.05 0.10 0.12 -0.04 1.67 1.81 3cgbB1 ARG 67 HD2 -0.03 -0.09 0.01 -0.04 3.22 3.07 3cgbB1 ARG 67 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 3cgbB1 ASP 68 H -0.03 0.65 0.13 -0.55 8.40 8.59 3cgbB1 ASP 68 HA -0.04 0.08 0.36 -0.75 4.63 4.28 3cgbB1 ASP 68 HB2 -0.07 0.02 0.15 -0.04 2.71 2.77 3cgbB1 ASP 68 HB3 -0.06 -0.03 0.02 -0.04 2.70 2.59 3cgbB1 LYS 69 H -0.15 0.41 0.03 -0.55 8.42 8.16 3cgbB1 LYS 69 HA -0.22 0.13 0.73 -0.75 4.32 4.20 3cgbB1 LYS 69 HB2 -0.31 -0.13 0.10 -0.04 1.87 1.49 3cgbB1 LYS 69 HB3 -0.72 0.11 0.10 -0.04 1.79 1.24 3cgbB1 LYS 69 HG2 -1.00 0.06 -0.13 -0.04 1.46 0.35 3cgbB1 LYS 69 HG3 -0.35 -0.01 0.07 -0.04 1.46 1.14 3cgbB1 LYS 69 HD2 -0.25 -0.06 -0.00 -0.04 1.69 1.34 3cgbB1 LYS 69 HD3 -0.50 -0.02 -0.04 -0.04 1.68 1.07 3cgbB1 LYS 69 HE2 -0.20 0.04 -0.05 -0.04 2.99 2.74 3cgbB1 LYS 69 HE3 -0.18 0.01 -0.01 -0.04 2.99 2.77 3cgbB1 TYR 70 H -0.03 0.20 -0.18 -0.55 8.29 7.73 3cgbB1 TYR 70 HA 0.01 0.21 0.70 -0.75 4.56 4.72 3cgbB1 TYR 70 HB2 0.09 0.07 0.11 -0.04 3.06 3.30 3cgbB1 TYR 70 HB3 0.05 0.01 0.08 -0.04 2.98 3.08 3cgbB1 TYR 70 HD2 -0.02 0.02 -0.16 -0.04 7.15 6.96 3cgbB1 TYR 70 HE2 -0.09 -0.04 -0.12 -0.04 6.85 6.57 3cgbB1 GLY 71 H 0.04 0.20 -0.19 -0.55 8.43 7.93 3cgbB1 GLY 71 HA2 0.03 0.07 0.34 -0.51 4.01 3.94 3cgbB1 GLY 71 HA3 0.04 0.05 0.36 -0.51 4.01 3.95 3cgbB1 ILE 72 H 0.11 0.29 -0.21 -0.55 8.25 7.90 3cgbB1 ILE 72 HA 0.03 0.16 0.70 -0.75 4.18 4.32 3cgbB1 ILE 72 HB 0.08 -0.06 -0.10 -0.04 1.89 1.77 3cgbB1 ILE 72 HG12 0.00 0.00 -0.05 -0.04 1.49 1.41 3cgbB1 ILE 72 HG13 0.10 0.18 -0.14 -0.04 1.21 1.30 3cgbB1 ILE 72 HG23 -0.07 -0.04 -0.33 -0.04 0.93 0.44 3cgbB1 ILE 72 HD13 0.10 -0.03 -0.05 -0.04 0.88 0.86 3cgbB1 ASP 73 H -0.01 0.77 0.31 -0.55 8.40 8.93 3cgbB1 ASP 73 HA -0.03 0.09 0.77 -0.75 4.63 4.70 3cgbB1 ASP 73 HB2 0.00 0.07 0.11 -0.04 2.71 2.85 3cgbB1 ASP 73 HB3 -0.02 0.03 0.30 -0.04 2.70 2.97 3cgbB1 ALA 74 H -0.09 0.34 -0.15 -0.55 8.40 7.96 3cgbB1 ALA 74 HA -0.10 0.05 0.66 -0.75 4.34 4.20 3cgbB1 ALA 74 HB3 -0.46 -0.01 -0.04 -0.04 1.41 0.87 3cgbB1 LYS 75 H -0.08 0.67 0.36 -0.55 8.42 8.82 3cgbB1 LYS 75 HA -0.16 0.10 0.79 -0.75 4.32 4.30 3cgbB1 LYS 75 HB2 -0.45 -0.08 0.19 -0.04 1.87 1.49 3cgbB1 LYS 75 HB3 -1.10 0.03 0.02 -0.04 1.79 0.71 3cgbB1 LYS 75 HG2 -0.34 0.17 0.01 -0.04 1.46 1.26 3cgbB1 LYS 75 HG3 -0.64 -0.04 -0.05 -0.04 1.46 0.69 3cgbB1 LYS 75 HD2 -0.34 -0.03 -0.04 -0.04 1.69 1.23 3cgbB1 LYS 75 HD3 -0.19 0.02 -0.37 -0.04 1.68 1.10 3cgbB1 LYS 75 HE2 -0.06 -0.03 -0.08 -0.04 2.99 2.79 3cgbB1 LYS 75 HE3 -0.08 0.04 -0.13 -0.04 2.99 2.77 3cgbB1 VAL 76 H 0.03 0.17 0.20 -0.55 8.24 8.09 3cgbB1 VAL 76 HA 0.12 0.19 0.89 -0.75 4.13 4.57 3cgbB1 VAL 76 HB 0.09 0.01 0.21 -0.04 2.12 2.39 3cgbB1 VAL 76 HG13 0.21 -0.00 -0.15 -0.04 0.97 0.99 3cgbB1 VAL 76 HG23 0.08 -0.00 -0.02 -0.04 0.95 0.97 3cgbB1 ARG 77 H 0.02 0.61 -0.02 -0.55 8.46 8.52 3cgbB1 ARG 77 HA -0.07 0.31 0.39 -0.75 4.34 4.22 3cgbB1 ARG 77 HB2 -0.17 0.17 -0.03 -0.04 1.90 1.83 3cgbB1 ARG 77 HB3 -0.49 -0.25 0.28 -0.04 1.80 1.30 3cgbB1 ARG 77 HG2 -0.04 0.03 -0.03 -0.04 1.67 1.59 3cgbB1 ARG 77 HG3 0.02 -0.04 -0.22 -0.04 1.67 1.39 3cgbB1 ARG 77 HD2 0.10 0.01 -0.01 -0.04 3.22 3.28 3cgbB1 ARG 77 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 3cgbB1 HIS 78 H 0.12 0.56 -0.41 -0.55 8.41 8.14 3cgbB1 HIS 78 HA 0.02 0.27 0.81 -0.75 4.63 4.97 3cgbB1 HIS 78 HB2 -0.04 -0.06 -0.09 -0.04 3.26 3.02 3cgbB1 HIS 78 HB3 0.02 -0.05 -0.22 -0.04 3.20 2.91 3cgbB1 HIS 78 HD2 0.30 -0.01 -0.18 -0.04 6.97 7.04 3cgbB1 HIS 78 HE1 0.05 -0.04 -0.03 -0.04 7.75 7.68 3cgbB1 GLU 79 H -0.01 0.67 0.10 -0.55 8.60 8.81 3cgbB1 GLU 79 HA -0.06 0.05 0.89 -0.75 4.29 4.41 3cgbB1 GLU 79 HB2 -0.05 -0.05 0.01 -0.04 2.09 1.96 3cgbB1 GLU 79 HB3 -0.03 0.06 0.09 -0.04 1.99 2.07 3cgbB1 GLU 79 HG2 -0.08 0.10 -0.45 -0.04 2.34 1.87 3cgbB1 GLU 79 HG3 -0.11 -0.05 -0.02 -0.04 2.34 2.12 3cgbB1 VAL 80 H -0.17 0.11 0.05 -0.55 8.24 7.68 3cgbB1 VAL 80 HA 0.03 0.20 0.64 -0.75 4.13 4.24 3cgbB1 VAL 80 HB -0.50 -0.06 0.05 -0.04 2.12 1.58 3cgbB1 VAL 80 HG13 0.07 0.02 -0.20 -0.04 0.97 0.82 3cgbB1 VAL 80 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 3cgbB1 THR 81 H 0.10 0.64 0.43 -0.55 8.28 8.90 3cgbB1 THR 81 HA 0.04 0.12 0.87 -0.75 4.39 4.68 3cgbB1 THR 81 HB 0.06 -0.02 0.06 -0.04 4.32 4.38 3cgbB1 THR 81 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 3cgbB1 LYS 82 H 0.23 0.24 0.24 -0.55 8.42 8.58 3cgbB1 LYS 82 HA 0.24 0.30 0.73 -0.75 4.32 4.83 3cgbB1 LYS 82 HB2 0.09 0.11 -0.23 -0.04 1.87 1.79 3cgbB1 LYS 82 HB3 0.17 -0.10 -0.02 -0.04 1.79 1.80 3cgbB1 LYS 82 HG2 0.22 -0.06 -0.36 -0.04 1.46 1.22 3cgbB1 LYS 82 HG3 0.10 0.12 0.01 -0.04 1.46 1.65 3cgbB1 LYS 82 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.56 3cgbB1 LYS 82 HD3 -0.27 -0.05 -0.11 -0.04 1.68 1.21 3cgbB1 LYS 82 HE2 -0.12 -0.03 -0.09 -0.04 2.99 2.71 3cgbB1 LYS 82 HE3 0.12 -0.04 -0.20 -0.04 2.99 2.83 3cgbB1 VAL 83 H 0.20 0.33 0.12 -0.55 8.24 8.34 3cgbB1 VAL 83 HA 0.27 0.23 0.92 -0.75 4.13 4.79 3cgbB1 VAL 83 HB 0.12 -0.02 0.03 -0.04 2.12 2.22 3cgbB1 VAL 83 HG13 0.20 -0.00 -0.29 -0.04 0.97 0.84 3cgbB1 VAL 83 HG23 0.27 -0.01 -0.18 -0.04 0.95 0.99 3cgbB1 ASP 84 H 0.24 0.76 0.20 -0.55 8.40 9.06 3cgbB1 ASP 84 HA 0.13 0.17 0.95 -0.75 4.63 5.13 3cgbB1 ASP 84 HB2 0.29 0.07 0.04 -0.04 2.71 3.06 3cgbB1 ASP 84 HB3 0.17 -0.03 0.21 -0.04 2.70 3.00 3cgbB1 THR 85 H 0.10 0.27 0.11 -0.55 8.28 8.20 3cgbB1 THR 85 HA 0.23 0.15 0.30 -0.75 4.39 4.31 3cgbB1 THR 85 HB 0.11 0.10 0.06 -0.04 4.32 4.55 3cgbB1 THR 85 HG23 0.10 0.01 -0.07 -0.04 1.22 1.22 3cgbB1 GLU 86 H 0.05 -0.02 -0.11 -0.55 8.60 7.97 3cgbB1 GLU 86 HA 0.01 0.22 0.70 -0.75 4.29 4.47 3cgbB1 GLU 86 HB2 0.02 -0.02 0.00 -0.04 2.09 2.05 3cgbB1 GLU 86 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 3cgbB1 GLU 86 HG2 0.03 -0.14 0.09 -0.04 2.34 2.28 3cgbB1 GLU 86 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 3cgbB1 LYS 87 H 0.03 -0.03 -0.09 -0.55 8.42 7.77 3cgbB1 LYS 87 HA -0.03 0.17 0.59 -0.75 4.32 4.29 3cgbB1 LYS 87 HB2 0.04 -0.05 -0.01 -0.04 1.87 1.81 3cgbB1 LYS 87 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 3cgbB1 LYS 87 HG2 0.02 -0.08 -0.05 -0.04 1.46 1.32 3cgbB1 LYS 87 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.44 3cgbB1 LYS 87 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 3cgbB1 LYS 87 HD3 -0.00 0.07 -0.01 -0.04 1.68 1.70 3cgbB1 LYS 87 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3cgbB1 LYS 87 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 3cgbB1 LYS 88 H -0.06 -0.00 -0.53 -0.55 8.42 7.27 3cgbB1 LYS 88 HA -0.51 0.02 0.26 -0.75 4.32 3.33 3cgbB1 LYS 88 HB2 -0.39 0.09 0.13 -0.04 1.87 1.65 3cgbB1 LYS 88 HB3 -1.30 0.11 0.17 -0.04 1.79 0.73 3cgbB1 LYS 88 HG2 -0.25 0.06 -0.06 -0.04 1.46 1.16 3cgbB1 LYS 88 HG3 -0.17 -0.01 -0.44 -0.04 1.46 0.80 3cgbB1 LYS 88 HD2 -0.09 -0.07 -0.02 -0.04 1.69 1.47 3cgbB1 LYS 88 HD3 -0.20 0.00 0.03 -0.04 1.68 1.48 3cgbB1 LYS 88 HE2 -0.23 0.04 -0.07 -0.04 2.99 2.69 3cgbB1 LYS 88 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.95 3cgbB1 ILE 89 H 0.03 0.37 0.08 -0.55 8.25 8.17 3cgbB1 ILE 89 HA -0.04 0.33 0.94 -0.75 4.18 4.65 3cgbB1 ILE 89 HB -0.10 -0.13 -0.04 -0.04 1.89 1.58 3cgbB1 ILE 89 HG12 -0.11 0.02 -0.16 -0.04 1.49 1.19 3cgbB1 ILE 89 HG13 -0.09 0.21 -0.61 -0.04 1.21 0.69 3cgbB1 ILE 89 HG23 -0.64 -0.03 -0.29 -0.04 0.93 -0.07 3cgbB1 ILE 89 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 3cgbB1 VAL 90 H 0.09 0.83 0.29 -0.55 8.24 8.90 3cgbB1 VAL 90 HA 0.16 0.15 1.03 -0.75 4.13 4.71 3cgbB1 VAL 90 HB 0.24 0.03 0.07 -0.04 2.12 2.42 3cgbB1 VAL 90 HG13 0.16 -0.02 -0.24 -0.04 0.97 0.83 3cgbB1 VAL 90 HG23 0.17 0.01 -0.17 -0.04 0.95 0.92 3cgbB1 TYR 91 H 0.30 0.70 0.32 -0.55 8.29 9.06 3cgbB1 TYR 91 HA 0.16 0.34 1.14 -0.75 4.56 5.45 3cgbB1 TYR 91 HB2 0.09 -0.08 0.16 -0.04 3.06 3.19 3cgbB1 TYR 91 HB3 0.07 0.03 -0.02 -0.04 2.98 3.02 3cgbB1 TYR 91 HD2 0.06 0.05 -0.18 -0.04 7.15 7.04 3cgbB1 TYR 91 HE2 0.03 -0.02 -0.13 -0.04 6.85 6.69 3cgbB1 ALA 92 H 0.33 0.81 0.32 -0.55 8.40 9.32 3cgbB1 ALA 92 HA 0.16 0.18 0.94 -0.75 4.34 4.86 3cgbB1 ALA 92 HB3 0.38 -0.02 -0.30 -0.04 1.41 1.43 3cgbB1 GLU 93 H 0.08 0.80 0.25 -0.55 8.60 9.19 3cgbB1 GLU 93 HA 0.06 0.22 0.67 -0.75 4.29 4.49 3cgbB1 GLU 93 HB2 0.04 0.01 0.06 -0.04 2.09 2.15 3cgbB1 GLU 93 HB3 0.02 -0.08 -0.08 -0.04 1.99 1.80 3cgbB1 GLU 93 HG2 0.02 0.06 -0.11 -0.04 2.34 2.27 3cgbB1 GLU 93 HG3 0.02 0.00 -0.10 -0.04 2.34 2.21 3cgbB1 HIS 94 H 0.16 0.75 0.16 -0.55 8.41 8.93 3cgbB1 HIS 94 HA -0.11 0.39 0.96 -0.75 4.63 5.11 3cgbB1 HIS 94 HB2 0.22 0.13 0.15 -0.04 3.26 3.72 3cgbB1 HIS 94 HB3 0.07 -0.26 0.21 -0.04 3.20 3.18 3cgbB1 HIS 94 HD2 -0.00 0.08 0.04 -0.04 6.97 7.05 3cgbB1 HIS 94 HE1 0.05 0.04 0.08 -0.04 7.75 7.87 3cgbB1 THR 95 H -0.40 0.57 0.30 -0.55 8.28 8.21 3cgbB1 THR 95 HA -0.02 0.10 0.19 -0.75 4.39 3.92 3cgbB1 THR 95 HB -0.04 -0.01 0.08 -0.04 4.32 4.32 3cgbB1 THR 95 HG23 -0.07 0.04 -0.03 -0.04 1.22 1.12 3cgbB1 LYS 96 H 0.20 -0.02 -0.21 -0.55 8.42 7.83 3cgbB1 LYS 96 HA 0.09 0.24 0.92 -0.75 4.32 4.82 3cgbB1 LYS 96 HB2 0.22 -0.03 0.08 -0.04 1.87 2.09 3cgbB1 LYS 96 HB3 0.27 -0.05 0.11 -0.04 1.79 2.08 3cgbB1 LYS 96 HG2 0.08 0.04 -0.03 -0.04 1.46 1.50 3cgbB1 LYS 96 HG3 0.07 0.02 0.04 -0.04 1.46 1.56 3cgbB1 LYS 96 HD2 0.06 0.01 -0.00 -0.04 1.69 1.72 3cgbB1 LYS 96 HD3 0.11 -0.03 0.00 -0.04 1.68 1.72 3cgbB1 LYS 96 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 3cgbB1 LYS 96 HE3 0.08 -0.03 -0.01 -0.04 2.99 3.00 3cgbB1 THR 97 H 0.37 0.01 0.05 -0.55 8.28 8.16 3cgbB1 THR 97 HA 0.03 0.14 0.38 -0.75 4.39 4.19 3cgbB1 THR 97 HB -0.04 0.06 0.11 -0.04 4.32 4.41 3cgbB1 THR 97 HG23 -0.17 0.00 0.06 -0.04 1.22 1.07 3cgbB1 LYS 98 H 0.17 0.25 -0.24 -0.55 8.42 8.06 3cgbB1 LYS 98 HA 0.05 0.22 0.27 -0.75 4.32 4.10 3cgbB1 LYS 98 HB2 0.01 0.23 0.08 -0.04 1.87 2.15 3cgbB1 LYS 98 HB3 0.01 -0.08 0.15 -0.04 1.79 1.82 3cgbB1 LYS 98 HG2 0.05 0.08 -0.39 -0.04 1.46 1.16 3cgbB1 LYS 98 HG3 0.02 -0.03 -0.13 -0.04 1.46 1.29 3cgbB1 LYS 98 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 3cgbB1 LYS 98 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 3cgbB1 LYS 98 HE2 0.01 -0.09 -0.03 -0.04 2.99 2.84 3cgbB1 LYS 98 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 3cgbB1 ASP 99 H 0.01 -0.09 -0.46 -0.55 8.40 7.32 3cgbB1 ASP 99 HA -0.14 0.09 0.50 -0.75 4.63 4.32 3cgbB1 ASP 99 HB2 -0.12 -0.10 0.02 -0.04 2.71 2.47 3cgbB1 ASP 99 HB3 -0.46 0.10 -0.04 -0.04 2.70 2.26 3cgbB1 VAL 100 H -0.26 0.13 0.20 -0.55 8.24 7.75 3cgbB1 VAL 100 HA -0.08 0.24 0.76 -0.75 4.13 4.30 3cgbB1 VAL 100 HB -0.10 -0.05 0.10 -0.04 2.12 2.04 3cgbB1 VAL 100 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.82 3cgbB1 VAL 100 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.84 3cgbB1 PHE 101 H 0.16 0.94 0.43 -0.55 8.34 9.32 3cgbB1 PHE 101 HA -0.07 0.15 0.88 -0.75 4.62 4.83 3cgbB1 PHE 101 HB2 0.21 -0.04 0.00 -0.04 3.15 3.29 3cgbB1 PHE 101 HB3 -0.29 0.05 0.05 -0.04 3.06 2.83 3cgbB1 PHE 101 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.17 3cgbB1 PHE 101 HE2 0.02 -0.05 -0.06 -0.04 7.38 7.25 3cgbB1 PHE 101 HZ 0.01 -0.04 -0.06 -0.04 7.32 7.18 3cgbB1 GLU 102 H -0.20 0.22 0.19 -0.55 8.60 8.26 3cgbB1 GLU 102 HA -0.16 0.39 1.08 -0.75 4.29 4.84 3cgbB1 GLU 102 HB2 -0.46 0.01 -0.04 -0.04 2.09 1.56 3cgbB1 GLU 102 HB3 -0.07 -0.03 -0.15 -0.04 1.99 1.69 3cgbB1 GLU 102 HG2 -0.09 -0.04 0.04 -0.04 2.34 2.21 3cgbB1 GLU 102 HG3 -0.14 0.03 -0.16 -0.04 2.34 2.02 3cgbB1 PHE 103 H -0.02 0.50 0.27 -0.55 8.34 8.53 3cgbB1 PHE 103 HA 0.02 0.14 0.94 -0.75 4.62 4.96 3cgbB1 PHE 103 HB2 0.05 -0.08 0.04 -0.04 3.15 3.12 3cgbB1 PHE 103 HB3 0.05 0.12 -0.05 -0.04 3.06 3.13 3cgbB1 PHE 103 HD2 0.06 0.06 -0.15 -0.04 7.28 7.21 3cgbB1 PHE 103 HE2 0.13 -0.03 -0.16 -0.04 7.38 7.29 3cgbB1 PHE 103 HZ 0.09 -0.03 -0.13 -0.04 7.32 7.21 3cgbB1 SER 104 H 0.07 0.14 0.14 -0.55 8.46 8.26 3cgbB1 SER 104 HA -0.02 0.25 0.85 -0.75 4.49 4.82 3cgbB1 SER 104 HB2 -0.03 -0.09 0.09 -0.04 3.95 3.88 3cgbB1 SER 104 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 3cgbB1 TYR 105 H -0.20 0.62 0.27 -0.55 8.29 8.43 3cgbB1 TYR 105 HA 0.00 0.20 0.86 -0.75 4.56 4.87 3cgbB1 TYR 105 HB2 0.03 0.13 -0.11 -0.04 3.06 3.07 3cgbB1 TYR 105 HB3 0.04 -0.10 -0.27 -0.04 2.98 2.62 3cgbB1 TYR 105 HD2 0.04 -0.00 -0.62 -0.04 7.15 6.53 3cgbB1 TYR 105 HE2 0.05 0.03 -0.28 -0.04 6.85 6.61 3cgbB1 ASP 106 H 0.04 0.73 0.33 -0.55 8.40 8.95 3cgbB1 ASP 106 HA -0.03 0.10 0.93 -0.75 4.63 4.88 3cgbB1 ASP 106 HB2 -0.18 0.19 0.20 -0.04 2.71 2.87 3cgbB1 ASP 106 HB3 -0.07 -0.08 0.05 -0.04 2.70 2.56 3cgbB1 ARG 107 H 0.04 0.42 0.36 -0.55 8.46 8.72 3cgbB1 ARG 107 HA 0.27 0.31 0.76 -0.75 4.34 4.93 3cgbB1 ARG 107 HB2 0.15 -0.05 0.03 -0.04 1.90 2.00 3cgbB1 ARG 107 HB3 0.14 0.03 0.05 -0.04 1.80 1.97 3cgbB1 ARG 107 HG2 0.12 0.18 -0.21 -0.04 1.67 1.72 3cgbB1 ARG 107 HG3 -0.03 -0.04 -0.19 -0.04 1.67 1.37 3cgbB1 ARG 107 HD2 0.12 0.06 -0.11 -0.04 3.22 3.25 3cgbB1 ARG 107 HD3 0.17 0.00 -0.05 -0.04 3.22 3.30 3cgbB1 LEU 108 H 0.06 0.74 0.39 -0.55 8.37 9.02 3cgbB1 LEU 108 HA -0.16 0.29 1.03 -0.75 4.35 4.75 3cgbB1 LEU 108 HB2 -1.52 -0.01 -0.14 -0.04 1.64 -0.06 3cgbB1 LEU 108 HB3 -0.54 0.04 0.12 -0.04 1.64 1.22 3cgbB1 LEU 108 HG -0.15 -0.05 -0.38 -0.04 1.64 1.01 3cgbB1 LEU 108 HD13 -0.16 0.02 -0.14 -0.04 0.93 0.61 3cgbB1 LEU 108 HD23 -0.27 -0.02 -0.16 -0.04 0.89 0.40 3cgbB1 LEU 109 H -0.05 0.61 0.40 -0.55 8.37 8.78 3cgbB1 LEU 109 HA 0.07 0.17 0.84 -0.75 4.35 4.68 3cgbB1 LEU 109 HB2 -0.04 0.13 -0.11 -0.04 1.64 1.58 3cgbB1 LEU 109 HB3 -0.03 -0.05 0.12 -0.04 1.64 1.64 3cgbB1 LEU 109 HG -0.01 -0.14 -0.55 -0.04 1.64 0.91 3cgbB1 LEU 109 HD13 0.04 0.01 -0.36 -0.04 0.93 0.58 3cgbB1 LEU 109 HD23 -0.05 0.01 -0.18 -0.04 0.89 0.63 3cgbB1 ILE 110 H 0.04 0.74 0.23 -0.55 8.25 8.71 3cgbB1 ILE 110 HA 0.06 0.05 0.97 -0.75 4.18 4.51 3cgbB1 ILE 110 HB 0.02 0.04 0.23 -0.04 1.89 2.14 3cgbB1 ILE 110 HG12 0.12 -0.03 -0.04 -0.04 1.49 1.49 3cgbB1 ILE 110 HG13 0.02 -0.01 -0.23 -0.04 1.21 0.95 3cgbB1 ILE 110 HG23 0.14 -0.05 0.01 -0.04 0.93 0.99 3cgbB1 ILE 110 HD13 -0.04 0.02 -0.05 -0.04 0.88 0.77 3cgbB1 ALA 111 H 0.03 0.64 0.25 -0.55 8.40 8.78 3cgbB1 ALA 111 HA 0.01 0.20 0.82 -0.75 4.34 4.62 3cgbB1 ALA 111 HB3 -0.03 0.00 -0.07 -0.04 1.41 1.27 3cgbB1 THR 112 H 0.06 0.20 0.03 -0.55 8.28 8.02 3cgbB1 THR 112 HA 0.00 0.06 0.51 -0.75 4.39 4.21 3cgbB1 THR 112 HB 0.08 -0.00 0.21 -0.04 4.32 4.57 3cgbB1 THR 112 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.17 3cgbB1 GLY 113 H 0.04 -0.03 -0.11 -0.55 8.43 7.78 3cgbB1 GLY 113 HA2 0.05 -0.21 0.28 -0.51 4.01 3.62 3cgbB1 GLY 113 HA3 0.03 0.09 0.25 -0.51 4.01 3.87 3cgbB1 VAL 114 H 0.05 0.08 0.16 -0.55 8.24 7.98 3cgbB1 VAL 114 HA 0.07 0.18 0.85 -0.75 4.13 4.47 3cgbB1 VAL 114 HB 0.08 0.00 -0.13 -0.04 2.12 2.03 3cgbB1 VAL 114 HG13 0.18 -0.01 -0.34 -0.04 0.97 0.75 3cgbB1 VAL 114 HG23 0.06 -0.03 -0.11 -0.04 0.95 0.82 3cgbB1 ARG 115 H 0.05 0.62 0.29 -0.55 8.46 8.86 3cgbB1 ARG 115 HA 0.04 0.15 0.87 -0.75 4.34 4.64 3cgbB1 ARG 115 HB2 0.03 0.06 0.09 -0.04 1.90 2.05 3cgbB1 ARG 115 HB3 0.04 -0.03 -0.02 -0.04 1.80 1.75 3cgbB1 ARG 115 HG2 0.03 0.12 0.05 -0.04 1.67 1.84 3cgbB1 ARG 115 HG3 0.03 0.03 -0.21 -0.04 1.67 1.48 3cgbB1 ARG 115 HD2 0.02 0.04 -0.04 -0.04 3.22 3.21 3cgbB1 ARG 115 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.13 3cgbB1 PRO 116 HA 0.05 0.18 0.76 -0.51 4.44 4.91 3cgbB1 PRO 116 HB2 0.06 0.13 0.05 -0.04 2.28 2.48 3cgbB1 PRO 116 HB3 0.05 0.04 0.15 -0.04 2.02 2.22 3cgbB1 PRO 116 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 3cgbB1 PRO 116 HG3 0.05 -0.03 -0.08 -0.04 2.03 1.93 3cgbB1 PRO 116 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 3cgbB1 PRO 116 HD3 0.05 0.11 0.12 -0.04 3.65 3.88 3cgbB1 VAL 117 H 0.04 0.63 0.23 -0.55 8.24 8.59 3cgbB1 VAL 117 HA 0.01 0.18 0.43 -0.75 4.13 3.99 3cgbB1 VAL 117 HB 0.02 -0.01 -0.17 -0.04 2.12 1.91 3cgbB1 VAL 117 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.67 3cgbB1 VAL 117 HG23 0.01 0.00 -0.30 -0.04 0.95 0.62 3cgbB1 PRO 119 HA -0.38 -0.06 0.21 -0.51 4.44 3.70 3cgbB1 PRO 119 HB2 -2.48 -0.01 -0.13 -0.04 2.28 -0.38 3cgbB1 PRO 119 HB3 -0.85 -0.01 -0.02 -0.04 2.02 1.10 3cgbB1 PRO 119 HG2 -1.12 -0.00 -0.02 -0.04 2.03 0.84 3cgbB1 PRO 119 HG3 -0.42 -0.01 -0.18 -0.04 2.03 1.38 3cgbB1 PRO 119 HD2 -0.54 0.00 0.34 -0.04 3.68 3.44 3cgbB1 PRO 119 HD3 -0.19 0.16 0.89 -0.04 3.65 4.47 3cgbB1 GLU 120 H -0.36 0.13 0.02 -0.55 8.60 7.84 3cgbB1 GLU 120 HA -0.11 0.13 0.40 -0.75 4.29 3.95 3cgbB1 GLU 120 HB2 -0.13 -0.02 0.11 -0.04 2.09 2.01 3cgbB1 GLU 120 HB3 -0.11 0.01 0.20 -0.04 1.99 2.05 3cgbB1 GLU 120 HG2 -0.04 -0.00 0.03 -0.04 2.34 2.28 3cgbB1 GLU 120 HG3 -0.03 0.00 0.00 -0.04 2.34 2.28 3cgbB1 TRP 121 H -0.03 0.55 0.05 -0.55 7.97 7.99 3cgbB1 TRP 121 HA -0.10 0.16 0.66 -0.75 4.62 4.58 3cgbB1 TRP 121 HB2 -0.23 0.01 -0.06 -0.04 3.23 2.92 3cgbB1 TRP 121 HB3 -0.40 0.07 -0.20 -0.04 3.23 2.65 3cgbB1 TRP 121 HD1 -0.12 0.11 -0.19 -0.04 7.22 6.98 3cgbB1 TRP 121 HE1 -0.06 0.08 -0.16 -0.04 10.20 10.03 3cgbB1 TRP 121 HE3 0.05 0.03 -0.09 -0.04 7.59 7.54 3cgbB1 TRP 121 HZ2 0.01 -0.04 -0.05 -0.04 7.44 7.33 3cgbB1 TRP 121 HZ3 0.26 0.02 -0.03 -0.04 7.13 7.34 3cgbB1 TRP 121 HH2 0.10 -0.02 -0.04 -0.04 7.19 7.19 3cgbB1 GLU 122 H 0.11 0.26 0.22 -0.55 8.60 8.64 3cgbB1 GLU 122 HA 0.07 0.01 0.58 -0.75 4.29 4.19 3cgbB1 GLU 122 HB2 0.03 0.04 0.20 -0.04 2.09 2.33 3cgbB1 GLU 122 HB3 0.00 0.02 0.23 -0.04 1.99 2.20 3cgbB1 GLU 122 HG2 0.03 0.08 -0.06 -0.04 2.34 2.35 3cgbB1 GLU 122 HG3 0.03 -0.02 0.10 -0.04 2.34 2.41 3cgbB1 GLY 123 H 0.08 0.11 0.22 -0.55 8.43 8.30 3cgbB1 GLY 123 HA2 0.11 0.03 0.35 -0.51 4.01 3.99 3cgbB1 GLY 123 HA3 0.18 0.34 0.64 -0.51 4.01 4.66 3cgbB1 ARG 124 H 0.21 0.52 -0.25 -0.55 8.46 8.39 3cgbB1 ARG 124 HA 0.47 0.05 0.27 -0.75 4.34 4.38 3cgbB1 ARG 124 HB2 0.12 -0.13 0.02 -0.04 1.90 1.86 3cgbB1 ARG 124 HB3 0.14 0.00 -0.06 -0.04 1.80 1.85 3cgbB1 ARG 124 HG2 0.16 0.12 0.17 -0.04 1.67 2.08 3cgbB1 ARG 124 HG3 0.18 0.88 0.27 -0.04 1.67 2.96 3cgbB1 ARG 124 HD2 0.01 -0.14 0.04 -0.04 3.22 3.09 3cgbB1 ARG 124 HD3 0.06 -0.05 -0.04 -0.04 3.22 3.15 3cgbB1 ASP 125 H 0.11 -0.07 -0.55 -0.55 8.40 7.35 3cgbB1 ASP 125 HA 0.04 0.22 0.56 -0.75 4.63 4.70 3cgbB1 ASP 125 HB2 0.05 0.00 -0.00 -0.04 2.71 2.71 3cgbB1 ASP 125 HB3 0.03 0.01 0.07 -0.04 2.70 2.77 3cgbB1 LEU 126 H 0.08 0.56 -0.21 -0.55 8.37 8.26 3cgbB1 LEU 126 HA 0.02 0.05 0.27 -0.75 4.35 3.94 3cgbB1 LEU 126 HB2 0.04 0.08 -0.08 -0.04 1.64 1.64 3cgbB1 LEU 126 HB3 0.00 -0.02 -0.43 -0.04 1.64 1.15 3cgbB1 LEU 126 HG 0.08 -0.15 -0.06 -0.04 1.64 1.47 3cgbB1 LEU 126 HD13 0.08 0.01 -0.49 -0.04 0.93 0.48 3cgbB1 LEU 126 HD23 0.03 0.02 -0.49 -0.04 0.89 0.40 3cgbB1 GLN 127 H -0.01 0.40 0.30 -0.55 8.47 8.62 3cgbB1 GLN 127 HA -0.07 0.04 0.61 -0.75 4.36 4.18 3cgbB1 GLN 127 HB2 -0.01 0.07 0.25 -0.04 2.15 2.42 3cgbB1 GLN 127 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 3cgbB1 GLN 127 HG2 -0.01 0.04 0.17 -0.04 2.40 2.56 3cgbB1 GLN 127 HG3 0.00 -0.03 0.07 -0.04 2.39 2.39 3cgbB1 GLN 127 HE21 -0.00 -0.04 0.04 -0.04 6.97 6.93 3cgbB1 GLN 127 HE22 -0.00 0.02 0.05 -0.04 7.69 7.71 3cgbB1 GLY 128 H -0.21 0.16 0.21 -0.55 8.43 8.05 3cgbB1 GLY 128 HA2 0.05 0.01 0.36 -0.51 4.01 3.92 3cgbB1 GLY 128 HA3 -0.03 0.20 0.73 -0.51 4.01 4.40 3cgbB1 VAL 129 H -0.21 0.46 -0.16 -0.55 8.24 7.78 3cgbB1 VAL 129 HA -0.21 0.10 0.86 -0.75 4.13 4.13 3cgbB1 VAL 129 HB -0.10 0.17 0.08 -0.04 2.12 2.23 3cgbB1 VAL 129 HG13 -0.16 -0.04 -0.09 -0.04 0.97 0.64 3cgbB1 VAL 129 HG23 -0.21 -0.00 -0.16 -0.04 0.95 0.53 3cgbB1 HIS 130 H 0.03 0.61 0.34 -0.55 8.41 8.84 3cgbB1 HIS 130 HA 0.03 0.14 1.05 -0.75 4.63 5.10 3cgbB1 HIS 130 HB2 0.04 0.05 0.03 -0.04 3.26 3.34 3cgbB1 HIS 130 HB3 0.05 0.06 -0.03 -0.04 3.20 3.24 3cgbB1 HIS 130 HD2 -0.01 0.20 -0.20 -0.04 6.97 6.91 3cgbB1 HIS 130 HE1 0.02 0.02 -0.18 -0.04 7.75 7.56 3cgbB1 LEU 131 H 0.14 0.15 0.23 -0.55 8.37 8.34 3cgbB1 LEU 131 HA 0.11 0.31 0.80 -0.75 4.35 4.81 3cgbB1 LEU 131 HB2 0.08 -0.09 0.07 -0.04 1.64 1.66 3cgbB1 LEU 131 HB3 0.07 -0.03 0.10 -0.04 1.64 1.75 3cgbB1 LEU 131 HG 0.09 -0.01 -0.16 -0.04 1.64 1.51 3cgbB1 LEU 131 HD13 0.06 0.00 -0.05 -0.04 0.93 0.89 3cgbB1 LEU 131 HD23 0.10 0.03 -0.02 -0.04 0.89 0.96 3cgbB1 LEU 132 H 0.07 0.29 0.10 -0.55 8.37 8.29 3cgbB1 LEU 132 HA 0.05 0.08 0.83 -0.75 4.35 4.56 3cgbB1 LEU 132 HB2 0.03 0.11 -0.16 -0.04 1.64 1.58 3cgbB1 LEU 132 HB3 0.03 0.03 0.05 -0.04 1.64 1.71 3cgbB1 LEU 132 HG 0.01 -0.03 -0.32 -0.04 1.64 1.26 3cgbB1 LEU 132 HD13 0.00 -0.04 -0.14 -0.04 0.93 0.71 3cgbB1 LEU 132 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 3cgbB1 LYS 133 H 0.05 -0.09 0.12 -0.55 8.42 7.95 3cgbB1 LYS 133 HA 0.06 0.20 0.81 -0.75 4.32 4.63 3cgbB1 LYS 133 HB2 0.05 0.10 -0.12 -0.04 1.87 1.86 3cgbB1 LYS 133 HB3 0.06 -0.05 0.07 -0.04 1.79 1.83 3cgbB1 LYS 133 HG2 0.05 0.08 0.08 -0.04 1.46 1.63 3cgbB1 LYS 133 HG3 0.08 -0.09 -0.10 -0.04 1.46 1.32 3cgbB1 LYS 133 HD2 0.05 -0.06 0.17 -0.04 1.69 1.80 3cgbB1 LYS 133 HD3 0.04 0.07 0.09 -0.04 1.68 1.83 3cgbB1 LYS 133 HE2 0.04 0.34 0.07 -0.04 2.99 3.40 3cgbB1 LYS 133 HE3 0.04 -0.08 0.08 -0.04 2.99 2.98 3cgbB1 THR 134 H 0.06 -0.04 0.22 -0.55 8.28 7.97 3cgbB1 THR 134 HA 0.18 0.24 0.69 -0.75 4.39 4.75 3cgbB1 THR 134 HB -0.05 -0.00 0.16 -0.04 4.32 4.39 3cgbB1 THR 134 HG23 0.07 0.04 -0.05 -0.04 1.22 1.24 3cgbB1 ILE 135 H -0.31 0.17 0.15 -0.55 8.25 7.71 3cgbB1 ILE 135 HA -0.04 0.12 0.66 -0.75 4.18 4.17 3cgbB1 ILE 135 HB -0.28 0.01 0.15 -0.04 1.89 1.72 3cgbB1 ILE 135 HG12 -0.03 0.01 0.03 -0.04 1.49 1.45 3cgbB1 ILE 135 HG13 -0.11 -0.04 -0.02 -0.04 1.21 1.00 3cgbB1 ILE 135 HG23 -0.07 0.02 -0.13 -0.04 0.93 0.71 3cgbB1 ILE 135 HD13 -0.19 0.02 -0.08 -0.04 0.88 0.59 3cgbB1 PRO 136 HA -0.01 0.11 0.52 -0.51 4.44 4.54 3cgbB1 PRO 136 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 3cgbB1 PRO 136 HB3 -0.00 0.13 0.08 -0.04 2.02 2.18 3cgbB1 PRO 136 HG2 -0.04 0.05 0.08 -0.04 2.03 2.07 3cgbB1 PRO 136 HG3 -0.04 0.10 0.07 -0.04 2.03 2.12 3cgbB1 PRO 136 HD2 -0.09 -0.01 0.11 -0.04 3.68 3.65 3cgbB1 PRO 136 HD3 -0.14 0.10 0.15 -0.04 3.65 3.72 3cgbB1 ASP 137 H 0.01 -0.02 -0.36 -0.55 8.40 7.48 3cgbB1 ASP 137 HA 0.06 0.13 0.50 -0.75 4.63 4.57 3cgbB1 ASP 137 HB2 0.03 0.02 0.24 -0.04 2.71 2.96 3cgbB1 ASP 137 HB3 0.05 0.23 0.11 -0.04 2.70 3.05 3cgbB1 ALA 138 H -0.00 0.37 -0.11 -0.55 8.40 8.12 3cgbB1 ALA 138 HA -0.03 0.10 0.46 -0.75 4.34 4.11 3cgbB1 ALA 138 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3cgbB1 GLU 139 H -0.01 0.47 -0.06 -0.55 8.60 8.45 3cgbB1 GLU 139 HA -0.01 0.07 0.52 -0.75 4.29 4.11 3cgbB1 GLU 139 HB2 0.00 0.07 0.17 -0.04 2.09 2.29 3cgbB1 GLU 139 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 3cgbB1 GLU 139 HG2 -0.02 0.17 0.04 -0.04 2.34 2.48 3cgbB1 GLU 139 HG3 -0.01 -0.07 -0.05 -0.04 2.34 2.17 3cgbB1 ARG 140 H 0.02 0.55 -0.07 -0.55 8.46 8.41 3cgbB1 ARG 140 HA 0.06 0.03 0.54 -0.75 4.34 4.22 3cgbB1 ARG 140 HB2 0.10 0.09 0.20 -0.04 1.90 2.25 3cgbB1 ARG 140 HB3 0.27 0.02 0.00 -0.04 1.80 2.05 3cgbB1 ARG 140 HG2 0.08 -0.01 0.07 -0.04 1.67 1.77 3cgbB1 ARG 140 HG3 0.05 -0.00 0.06 -0.04 1.67 1.74 3cgbB1 ARG 140 HD2 0.09 0.04 0.04 -0.04 3.22 3.35 3cgbB1 ARG 140 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 3cgbB1 ILE 141 H -0.09 0.31 -0.34 -0.55 8.25 7.58 3cgbB1 ILE 141 HA -0.63 0.07 0.56 -0.75 4.18 3.43 3cgbB1 ILE 141 HB -0.11 0.09 0.16 -0.04 1.89 1.99 3cgbB1 ILE 141 HG12 -0.54 -0.00 -0.04 -0.04 1.49 0.86 3cgbB1 ILE 141 HG13 -0.31 0.08 0.05 -0.04 1.21 0.99 3cgbB1 ILE 141 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.72 3cgbB1 ILE 141 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.66 3cgbB1 LEU 142 H -0.04 0.40 -0.08 -0.55 8.37 8.10 3cgbB1 LEU 142 HA 0.00 0.12 0.46 -0.75 4.35 4.18 3cgbB1 LEU 142 HB2 -0.01 0.00 0.22 -0.04 1.64 1.81 3cgbB1 LEU 142 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 3cgbB1 LEU 142 HG -0.03 0.02 0.04 -0.04 1.64 1.64 3cgbB1 LEU 142 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.72 3cgbB1 LEU 142 HD23 -0.01 0.03 0.03 -0.04 0.89 0.90 3cgbB1 LYS 143 H 0.01 0.57 -0.11 -0.55 8.42 8.33 3cgbB1 LYS 143 HA 0.02 0.01 0.45 -0.75 4.32 4.04 3cgbB1 LYS 143 HB2 0.02 0.05 0.14 -0.04 1.87 2.04 3cgbB1 LYS 143 HB3 0.05 0.07 0.16 -0.04 1.79 2.02 3cgbB1 LYS 143 HG2 0.03 -0.05 0.01 -0.04 1.46 1.41 3cgbB1 LYS 143 HG3 0.04 0.02 -0.09 -0.04 1.46 1.39 3cgbB1 LYS 143 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 3cgbB1 LYS 143 HD3 0.02 -0.01 0.08 -0.04 1.68 1.73 3cgbB1 LYS 143 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 3cgbB1 LYS 143 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 3cgbB1 THR 144 H 0.04 0.41 -0.27 -0.55 8.28 7.92 3cgbB1 THR 144 HA 0.06 -0.01 0.42 -0.75 4.39 4.11 3cgbB1 THR 144 HB 0.05 0.15 0.16 -0.04 4.32 4.64 3cgbB1 THR 144 HG23 0.10 -0.01 -0.05 -0.04 1.22 1.22 3cgbB1 LEU 145 H 0.02 0.42 -0.22 -0.55 8.37 8.05 3cgbB1 LEU 145 HA 0.03 0.02 0.45 -0.75 4.35 4.09 3cgbB1 LEU 145 HB2 0.03 0.06 0.19 -0.04 1.64 1.88 3cgbB1 LEU 145 HB3 0.04 0.01 0.03 -0.04 1.64 1.69 3cgbB1 LEU 145 HG 0.08 -0.00 0.01 -0.04 1.64 1.68 3cgbB1 LEU 145 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.91 3cgbB1 LEU 145 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 3cgbB1 GLU 146 H 0.02 0.42 -0.16 -0.55 8.60 8.33 3cgbB1 GLU 146 HA 0.02 0.05 0.47 -0.75 4.29 4.07 3cgbB1 GLU 146 HB2 0.02 0.15 0.17 -0.04 2.09 2.39 3cgbB1 GLU 146 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 3cgbB1 GLU 146 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 3cgbB1 GLU 146 HG3 0.01 -0.09 0.00 -0.04 2.34 2.22 3cgbB1 THR 147 H 0.02 0.52 -0.05 -0.55 8.28 8.23 3cgbB1 THR 147 HA 0.01 0.08 0.48 -0.75 4.39 4.22 3cgbB1 THR 147 HB 0.02 -0.09 0.15 -0.04 4.32 4.35 3cgbB1 THR 147 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 3cgbB1 ASN 148 H 0.02 0.34 -0.38 -0.55 8.53 7.96 3cgbB1 ASN 148 HA 0.01 0.08 0.83 -0.75 4.76 4.93 3cgbB1 ASN 148 HB2 0.01 0.22 -0.01 -0.04 2.88 3.07 3cgbB1 ASN 148 HB3 0.01 -0.07 0.02 -0.04 2.79 2.70 3cgbB1 ASN 148 HD21 0.01 -0.10 -0.03 -0.04 7.03 6.87 3cgbB1 ASN 148 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 3cgbB1 LYS 149 H 0.00 0.11 0.08 -0.55 8.42 8.06 3cgbB1 LYS 149 HA 0.01 0.22 0.83 -0.75 4.32 4.63 3cgbB1 LYS 149 HB2 0.00 -0.00 0.05 -0.04 1.87 1.88 3cgbB1 LYS 149 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 3cgbB1 LYS 149 HG2 0.00 -0.01 0.21 -0.04 1.46 1.62 3cgbB1 LYS 149 HG3 0.00 -0.03 0.08 -0.04 1.46 1.48 3cgbB1 LYS 149 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 3cgbB1 LYS 149 HD3 0.00 -0.00 0.09 -0.04 1.68 1.73 3cgbB1 LYS 149 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 3cgbB1 LYS 149 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 3cgbB1 VAL 150 H 0.00 0.42 -0.05 -0.55 8.24 8.06 3cgbB1 VAL 150 HA -0.02 0.03 0.80 -0.75 4.13 4.19 3cgbB1 VAL 150 HB -0.00 0.09 0.06 -0.04 2.12 2.22 3cgbB1 VAL 150 HG13 -0.08 -0.02 -0.29 -0.04 0.97 0.53 3cgbB1 VAL 150 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.71 3cgbB1 GLU 151 H -0.02 -0.02 0.13 -0.55 8.60 8.14 3cgbB1 GLU 151 HA -0.01 0.31 0.67 -0.75 4.29 4.51 3cgbB1 GLU 151 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.08 3cgbB1 GLU 151 HB3 -0.00 0.10 0.04 -0.04 1.99 2.09 3cgbB1 GLU 151 HG2 -0.01 0.00 -0.09 -0.04 2.34 2.20 3cgbB1 GLU 151 HG3 -0.01 -0.04 -0.00 -0.04 2.34 2.25 3cgbB1 ASP 152 H -0.03 -0.02 0.18 -0.55 8.40 7.98 3cgbB1 ASP 152 HA -0.03 0.38 1.08 -0.75 4.63 5.30 3cgbB1 ASP 152 HB2 -0.02 -0.18 -0.01 -0.04 2.71 2.46 3cgbB1 ASP 152 HB3 -0.02 0.22 -0.02 -0.04 2.70 2.84 3cgbB1 VAL 153 H -0.08 0.80 0.30 -0.55 8.24 8.71 3cgbB1 VAL 153 HA -0.20 0.20 1.06 -0.75 4.13 4.44 3cgbB1 VAL 153 HB -0.25 -0.01 -0.05 -0.04 2.12 1.78 3cgbB1 VAL 153 HG13 -0.88 0.01 -0.21 -0.04 0.97 -0.15 3cgbB1 VAL 153 HG23 -0.45 -0.01 -0.31 -0.04 0.95 0.14 3cgbB1 THR 154 H -0.13 0.48 0.34 -0.55 8.28 8.43 3cgbB1 THR 154 HA -0.03 0.35 1.05 -0.75 4.39 4.99 3cgbB1 THR 154 HB -0.05 -0.08 0.07 -0.04 4.32 4.22 3cgbB1 THR 154 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.95 3cgbB1 ILE 155 H 0.02 0.80 0.41 -0.55 8.25 8.92 3cgbB1 ILE 155 HA 0.06 0.14 1.06 -0.75 4.18 4.69 3cgbB1 ILE 155 HB 0.07 0.02 0.08 -0.04 1.89 2.02 3cgbB1 ILE 155 HG12 0.19 -0.06 -0.02 -0.04 1.49 1.56 3cgbB1 ILE 155 HG13 0.09 -0.13 -0.30 -0.04 1.21 0.83 3cgbB1 ILE 155 HG23 0.08 0.03 -0.14 -0.04 0.93 0.86 3cgbB1 ILE 155 HD13 0.21 0.05 0.01 -0.04 0.88 1.11 3cgbB1 ILE 156 H 0.10 0.62 0.37 -0.55 8.25 8.79 3cgbB1 ILE 156 HA 0.10 0.29 1.09 -0.75 4.18 4.90 3cgbB1 ILE 156 HB 0.28 -0.17 0.19 -0.04 1.89 2.15 3cgbB1 ILE 156 HG12 0.11 0.10 -0.08 -0.04 1.49 1.58 3cgbB1 ILE 156 HG13 0.27 -0.06 -0.06 -0.04 1.21 1.32 3cgbB1 ILE 156 HG23 0.22 -0.02 -0.03 -0.04 0.93 1.07 3cgbB1 ILE 156 HD13 0.06 0.02 -0.17 -0.04 0.88 0.74 3cgbB1 GLY 157 H 0.11 0.79 0.27 -0.55 8.43 9.05 3cgbB1 GLY 157 HA2 0.14 -0.25 0.46 -0.51 4.01 3.85 3cgbB1 GLY 157 HA3 0.13 0.29 0.66 -0.51 4.01 4.58 3cgbB1 GLY 158 H 0.06 -0.05 0.09 -0.55 8.43 7.98 3cgbB1 GLY 158 HA2 -0.01 0.32 0.84 -0.51 4.01 4.65 3cgbB1 GLY 158 HA3 -0.02 -0.10 0.39 -0.51 4.01 3.77 3cgbB1 GLY 159 H -0.05 0.08 0.12 -0.55 8.43 8.03 3cgbB1 GLY 159 HA2 -0.05 0.05 0.32 -0.51 4.01 3.83 3cgbB1 GLY 159 HA3 -0.08 0.07 0.49 -0.51 4.01 3.98 3cgbB1 ALA 160 H -0.03 0.13 0.12 -0.55 8.40 8.08 3cgbB1 ALA 160 HA -0.01 0.09 0.27 -0.75 4.34 3.93 3cgbB1 ALA 160 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 3cgbB1 ILE 161 H -0.02 0.05 -0.05 -0.55 8.25 7.68 3cgbB1 ILE 161 HA -0.03 0.03 0.29 -0.75 4.18 3.72 3cgbB1 ILE 161 HB 0.00 0.04 0.07 -0.04 1.89 1.96 3cgbB1 ILE 161 HG12 -0.01 0.00 0.02 -0.04 1.49 1.45 3cgbB1 ILE 161 HG13 -0.01 -0.12 0.07 -0.04 1.21 1.11 3cgbB1 ILE 161 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.84 3cgbB1 ILE 161 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 3cgbB1 GLY 162 H -0.01 0.25 -0.33 -0.55 8.43 7.79 3cgbB1 GLY 162 HA2 0.03 0.03 0.24 -0.51 4.01 3.80 3cgbB1 GLY 162 HA3 0.00 0.12 0.16 -0.51 4.01 3.79 3cgbB1 LEU 163 H -0.08 0.42 -0.29 -0.55 8.37 7.87 3cgbB1 LEU 163 HA -0.14 0.05 0.41 -0.75 4.35 3.92 3cgbB1 LEU 163 HB2 -0.14 0.03 0.02 -0.04 1.64 1.51 3cgbB1 LEU 163 HB3 -0.38 -0.03 -0.10 -0.04 1.64 1.09 3cgbB1 LEU 163 HG -0.25 -0.02 -0.07 -0.04 1.64 1.26 3cgbB1 LEU 163 HD13 -0.31 -0.04 -0.15 -0.04 0.93 0.39 3cgbB1 LEU 163 HD23 -1.01 0.00 -0.08 -0.04 0.89 -0.24 3cgbB1 GLU 164 H -0.02 0.54 -0.09 -0.55 8.60 8.49 3cgbB1 GLU 164 HA 0.04 0.09 0.42 -0.75 4.29 4.09 3cgbB1 GLU 164 HB2 -0.07 0.09 0.15 -0.04 2.09 2.22 3cgbB1 GLU 164 HB3 -0.20 -0.10 0.12 -0.04 1.99 1.78 3cgbB1 GLU 164 HG2 0.06 -0.00 0.10 -0.04 2.34 2.45 3cgbB1 GLU 164 HG3 0.04 0.03 0.08 -0.04 2.34 2.44 3cgbB1 ALA 166 HA 0.22 -0.09 0.26 -0.75 4.34 3.98 3cgbB1 ALA 166 HB3 0.20 0.02 0.03 -0.04 1.41 1.62 3cgbB1 GLU 167 H 0.16 0.56 -0.41 -0.55 8.60 8.37 3cgbB1 GLU 167 HA -0.03 0.02 0.49 -0.75 4.29 4.02 3cgbB1 GLU 167 HB2 -0.02 -0.08 0.10 -0.04 2.09 2.05 3cgbB1 GLU 167 HB3 0.04 0.17 0.17 -0.04 1.99 2.32 3cgbB1 GLU 167 HG2 -0.02 0.01 -0.28 -0.04 2.34 2.02 3cgbB1 GLU 167 HG3 -0.07 -0.03 -0.03 -0.04 2.34 2.18 3cgbB1 THR 168 H -0.12 0.60 0.29 -0.55 8.28 8.49 3cgbB1 THR 168 HA -0.12 0.01 0.37 -0.75 4.39 3.89 3cgbB1 THR 168 HB -0.42 0.03 -0.03 -0.04 4.32 3.86 3cgbB1 THR 168 HG23 -0.45 -0.03 -0.26 -0.04 1.22 0.43 3cgbB1 PHE 169 H -0.10 0.20 -0.30 -0.55 8.34 7.58 3cgbB1 PHE 169 HA -0.01 0.08 0.38 -0.75 4.62 4.32 3cgbB1 PHE 169 HB2 0.01 0.11 -0.01 -0.04 3.15 3.22 3cgbB1 PHE 169 HB3 0.01 -0.02 -0.14 -0.04 3.06 2.86 3cgbB1 PHE 169 HD2 -0.01 0.08 -0.11 -0.04 7.28 7.20 3cgbB1 PHE 169 HE2 -0.03 0.00 -0.15 -0.04 7.38 7.17 3cgbB1 PHE 169 HZ -0.05 -0.06 -0.16 -0.04 7.32 7.01 3cgbB1 VAL 170 H 0.12 0.61 -0.06 -0.55 8.24 8.36 3cgbB1 VAL 170 HA 0.09 0.19 0.59 -0.75 4.13 4.24 3cgbB1 VAL 170 HB 0.01 0.07 0.23 -0.04 2.12 2.39 3cgbB1 VAL 170 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 3cgbB1 VAL 170 HG23 0.08 0.02 0.02 -0.04 0.95 1.04 3cgbB1 GLU 171 H 0.01 0.61 -0.10 -0.55 8.60 8.57 3cgbB1 GLU 171 HA 0.02 0.02 0.45 -0.75 4.29 4.02 3cgbB1 GLU 171 HB2 -0.02 0.10 0.16 -0.04 2.09 2.30 3cgbB1 GLU 171 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 3cgbB1 GLU 171 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 3cgbB1 GLU 171 HG3 -0.03 0.03 0.06 -0.04 2.34 2.36 3cgbB1 LEU 172 H 0.06 0.23 -0.40 -0.55 8.37 7.71 3cgbB1 LEU 172 HA 0.04 0.09 0.71 -0.75 4.35 4.43 3cgbB1 LEU 172 HB2 0.15 -0.00 0.10 -0.04 1.64 1.85 3cgbB1 LEU 172 HB3 0.08 -0.05 0.15 -0.04 1.64 1.78 3cgbB1 LEU 172 HG -0.00 0.18 0.04 -0.04 1.64 1.82 3cgbB1 LEU 172 HD13 0.07 -0.04 -0.14 -0.04 0.93 0.77 3cgbB1 LEU 172 HD23 0.01 0.02 0.02 -0.04 0.89 0.91 3cgbB1 GLY 173 H 0.06 0.44 -0.56 -0.55 8.43 7.81 3cgbB1 GLY 173 HA2 0.04 0.04 0.32 -0.51 4.01 3.91 3cgbB1 GLY 173 HA3 0.04 -0.03 0.39 -0.51 4.01 3.91 3cgbB1 LYS 174 H 0.09 0.54 -0.01 -0.55 8.42 8.49 3cgbB1 LYS 174 HA 0.03 0.14 0.67 -0.75 4.32 4.41 3cgbB1 LYS 174 HB2 0.07 -0.10 -0.27 -0.04 1.87 1.54 3cgbB1 LYS 174 HB3 -0.02 -0.05 -0.18 -0.04 1.79 1.49 3cgbB1 LYS 174 HG2 0.13 0.10 -0.16 -0.04 1.46 1.50 3cgbB1 LYS 174 HG3 0.03 -0.14 -0.20 -0.04 1.46 1.11 3cgbB1 LYS 174 HD2 -0.00 -0.14 -0.40 -0.04 1.69 1.11 3cgbB1 LYS 174 HD3 0.03 0.08 -0.34 -0.04 1.68 1.41 3cgbB1 LYS 174 HE2 0.08 0.03 -0.09 -0.04 2.99 2.97 3cgbB1 LYS 174 HE3 0.04 -0.15 -0.10 -0.04 2.99 2.75 3cgbB1 LYS 175 H 0.00 0.66 0.35 -0.55 8.42 8.88 3cgbB1 LYS 175 HA 0.04 0.18 0.88 -0.75 4.32 4.67 3cgbB1 LYS 175 HB2 0.01 0.02 0.13 -0.04 1.87 1.98 3cgbB1 LYS 175 HB3 0.00 -0.04 0.25 -0.04 1.79 1.96 3cgbB1 LYS 175 HG2 0.01 -0.07 -0.17 -0.04 1.46 1.18 3cgbB1 LYS 175 HG3 0.03 0.13 0.05 -0.04 1.46 1.62 3cgbB1 LYS 175 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 3cgbB1 LYS 175 HD3 0.00 -0.07 -0.00 -0.04 1.68 1.57 3cgbB1 LYS 175 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.87 3cgbB1 LYS 175 HE3 0.01 0.08 0.00 -0.04 2.99 3.05 3cgbB1 VAL 176 H 0.06 0.31 0.19 -0.55 8.24 8.25 3cgbB1 VAL 176 HA 0.00 0.23 0.79 -0.75 4.13 4.40 3cgbB1 VAL 176 HB 0.10 0.00 0.10 -0.04 2.12 2.28 3cgbB1 VAL 176 HG13 0.11 -0.02 -0.10 -0.04 0.97 0.92 3cgbB1 VAL 176 HG23 0.13 0.05 -0.27 -0.04 0.95 0.82 3cgbB1 ARG 177 H -0.01 0.81 0.42 -0.55 8.46 9.12 3cgbB1 ARG 177 HA -0.00 0.29 0.78 -0.75 4.34 4.65 3cgbB1 ARG 177 HB2 -0.07 -0.02 0.03 -0.04 1.90 1.80 3cgbB1 ARG 177 HB3 -0.05 0.04 0.15 -0.04 1.80 1.89 3cgbB1 ARG 177 HG2 -0.09 0.01 -0.05 -0.04 1.67 1.49 3cgbB1 ARG 177 HG3 -0.12 0.08 0.06 -0.04 1.67 1.65 3cgbB1 ARG 177 HD2 -0.45 -0.06 -0.09 -0.04 3.22 2.57 3cgbB1 ARG 177 HD3 -0.45 -0.04 -0.07 -0.04 3.22 2.62 3cgbB1 ILE 179 HA 0.02 -0.07 0.41 -0.75 4.18 3.78 3cgbB1 ILE 179 HB 0.04 -0.06 0.14 -0.04 1.89 1.96 3cgbB1 ILE 179 HG12 -0.05 -0.04 -0.04 -0.04 1.49 1.32 3cgbB1 ILE 179 HG13 -0.01 0.08 -0.26 -0.04 1.21 0.97 3cgbB1 ILE 179 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 3cgbB1 ILE 179 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.70 3cgbB1 GLU 180 H 0.06 0.56 0.27 -0.55 8.60 8.95 3cgbB1 GLU 180 HA 0.10 0.05 0.69 -0.75 4.29 4.38 3cgbB1 GLU 180 HB2 0.10 -0.09 0.01 -0.04 2.09 2.08 3cgbB1 GLU 180 HB3 0.09 0.08 -0.06 -0.04 1.99 2.07 3cgbB1 GLU 180 HG2 0.09 0.17 -0.11 -0.04 2.34 2.46 3cgbB1 GLU 180 HG3 0.09 -0.15 -0.07 -0.04 2.34 2.16 3cgbB1 ARG 181 H 0.15 0.09 0.22 -0.55 8.46 8.37 3cgbB1 ARG 181 HA 0.09 0.18 0.79 -0.75 4.34 4.64 3cgbB1 ARG 181 HB2 0.22 -0.03 0.20 -0.04 1.90 2.26 3cgbB1 ARG 181 HB3 0.02 -0.05 0.09 -0.04 1.80 1.82 3cgbB1 ARG 181 HG2 0.16 0.06 0.01 -0.04 1.67 1.86 3cgbB1 ARG 181 HG3 0.19 0.02 0.07 -0.04 1.67 1.91 3cgbB1 ARG 181 HD2 0.24 0.04 0.04 -0.04 3.22 3.50 3cgbB1 ARG 181 HD3 0.27 0.00 0.10 -0.04 3.22 3.55 3cgbB1 ASN 182 H 0.04 0.23 0.21 -0.55 8.53 8.47 3cgbB1 ASN 182 HA 0.05 0.10 0.43 -0.75 4.76 4.60 3cgbB1 ASN 182 HB2 0.02 0.05 0.07 -0.04 2.88 2.98 3cgbB1 ASN 182 HB3 0.03 0.07 0.12 -0.04 2.79 2.96 3cgbB1 ASN 182 HD21 0.04 -0.60 0.15 -0.04 7.03 6.58 3cgbB1 ASN 182 HD22 0.05 0.05 -0.09 -0.04 7.74 7.72 3cgbB1 ASP 183 H -0.05 0.06 -0.10 -0.55 8.40 7.77 3cgbB1 ASP 183 HA -0.04 0.16 0.61 -0.75 4.63 4.61 3cgbB1 ASP 183 HB2 -0.16 0.07 0.07 -0.04 2.71 2.65 3cgbB1 ASP 183 HB3 -0.08 0.02 0.10 -0.04 2.70 2.70 3cgbB1 HIS 184 H 0.01 0.22 -0.48 -0.55 8.41 7.61 3cgbB1 HIS 184 HA 0.03 0.21 0.70 -0.75 4.63 4.82 3cgbB1 HIS 184 HB2 0.05 0.12 0.13 -0.04 3.26 3.52 3cgbB1 HIS 184 HB3 0.04 -0.10 0.16 -0.04 3.20 3.25 3cgbB1 HIS 184 HD2 0.06 -0.07 0.07 -0.04 6.97 6.99 3cgbB1 HIS 184 HE1 0.04 0.02 -0.03 -0.04 7.75 7.74 3cgbB1 ILE 185 H 0.07 0.32 -0.36 -0.55 8.25 7.73 3cgbB1 ILE 185 HA 0.09 0.00 0.62 -0.75 4.18 4.14 3cgbB1 ILE 185 HB 0.05 0.20 0.17 -0.04 1.89 2.27 3cgbB1 ILE 185 HG12 0.12 0.00 -0.01 -0.04 1.49 1.56 3cgbB1 ILE 185 HG13 0.09 0.00 -0.03 -0.04 1.21 1.24 3cgbB1 ILE 185 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.83 3cgbB1 ILE 185 HD13 0.06 -0.01 0.02 -0.04 0.88 0.91 3cgbB1 GLY 186 H 0.07 0.16 0.19 -0.55 8.43 8.31 3cgbB1 GLY 186 HA2 0.05 0.23 0.32 -0.51 4.01 4.10 3cgbB1 GLY 186 HA3 0.03 0.09 0.48 -0.51 4.01 4.11 3cgbB1 THR 187 H 0.06 0.28 -0.50 -0.55 8.28 7.57 3cgbB1 THR 187 HA 0.01 0.08 0.23 -0.75 4.39 3.96 3cgbB1 THR 187 HB 0.05 -0.00 0.01 -0.04 4.32 4.34 3cgbB1 THR 187 HG23 0.12 0.00 -0.12 -0.04 1.22 1.18 3cgbB1 ILE 188 H 0.01 -0.03 -0.12 -0.55 8.25 7.56 3cgbB1 ILE 188 HA -0.15 0.26 0.88 -0.75 4.18 4.42 3cgbB1 ILE 188 HB 0.03 -0.06 0.08 -0.04 1.89 1.90 3cgbB1 ILE 188 HG12 -0.07 0.11 -0.11 -0.04 1.49 1.37 3cgbB1 ILE 188 HG13 -0.03 -0.05 -0.14 -0.04 1.21 0.94 3cgbB1 ILE 188 HG23 -0.37 0.01 -0.14 -0.04 0.93 0.40 3cgbB1 ILE 188 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.80 3cgbB1 TYR 189 H 0.09 0.02 0.05 -0.55 8.29 7.91 3cgbB1 TYR 189 HA -0.00 0.17 0.87 -0.75 4.56 4.85 3cgbB1 TYR 189 HB2 -0.03 -0.07 0.07 -0.04 3.06 2.98 3cgbB1 TYR 189 HB3 0.01 0.21 0.03 -0.04 2.98 3.18 3cgbB1 TYR 189 HD2 -0.01 -0.06 -0.07 -0.04 7.15 6.96 3cgbB1 TYR 189 HE2 -0.01 0.08 -0.15 -0.04 6.85 6.73 3cgbB1 ASP 190 H 0.10 0.13 0.10 -0.55 8.40 8.18 3cgbB1 ASP 190 HA 0.05 0.06 0.58 -0.75 4.63 4.57 3cgbB1 ASP 190 HB2 0.09 0.06 0.04 -0.04 2.71 2.85 3cgbB1 ASP 190 HB3 0.06 -0.06 0.13 -0.04 2.70 2.79 3cgbB1 GLY 191 H 0.06 0.11 0.15 -0.55 8.43 8.20 3cgbB1 GLY 191 HA2 0.08 0.10 0.30 -0.51 4.01 3.98 3cgbB1 GLY 191 HA3 0.06 0.05 0.29 -0.51 4.01 3.90 3cgbB1 ASP 192 H 0.05 0.00 -0.18 -0.55 8.40 7.73 3cgbB1 ASP 192 HA -0.01 0.15 0.31 -0.75 4.63 4.32 3cgbB1 ASP 192 HB2 0.03 0.06 0.05 -0.04 2.71 2.81 3cgbB1 ASP 192 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 3cgbB1 ALA 194 HA -0.17 -0.08 0.24 -0.75 4.34 3.58 3cgbB1 ALA 194 HB3 -0.05 0.01 0.00 -0.04 1.41 1.33 3cgbB1 GLU 195 H -0.03 0.45 -0.77 -0.55 8.60 7.70 3cgbB1 GLU 195 HA 0.15 0.01 0.47 -0.75 4.29 4.16 3cgbB1 GLU 195 HB2 -0.35 0.20 0.12 -0.04 2.09 2.02 3cgbB1 GLU 195 HB3 -0.25 -0.03 -0.00 -0.04 1.99 1.67 3cgbB1 GLU 195 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 3cgbB1 GLU 195 HG3 0.00 0.27 0.06 -0.04 2.34 2.63 3cgbB1 TYR 196 H -0.14 0.21 -0.07 -0.55 8.29 7.74 3cgbB1 TYR 196 HA -0.07 0.09 0.42 -0.75 4.56 4.24 3cgbB1 TYR 196 HB2 -0.11 -0.00 -0.02 -0.04 3.06 2.88 3cgbB1 TYR 196 HB3 -0.08 0.04 -0.01 -0.04 2.98 2.88 3cgbB1 TYR 196 HD2 -0.23 0.01 -0.04 -0.04 7.15 6.85 3cgbB1 TYR 196 HE2 -0.50 0.00 -0.05 -0.04 6.85 6.26 3cgbB1 ILE 197 H -0.07 0.19 -0.43 -0.55 8.25 7.40 3cgbB1 ILE 197 HA 0.08 0.10 0.45 -0.75 4.18 4.05 3cgbB1 ILE 197 HB -0.40 0.15 0.13 -0.04 1.89 1.72 3cgbB1 ILE 197 HG12 -0.19 0.03 -0.07 -0.04 1.49 1.22 3cgbB1 ILE 197 HG13 -0.20 -0.08 -0.01 -0.04 1.21 0.87 3cgbB1 ILE 197 HG23 -0.33 -0.00 -0.10 -0.04 0.93 0.46 3cgbB1 ILE 197 HD13 -0.50 -0.01 -0.03 -0.04 0.88 0.30 3cgbB1 TYR 198 H -0.22 0.52 0.04 -0.55 8.29 8.08 3cgbB1 TYR 198 HA 0.03 0.03 0.47 -0.75 4.56 4.34 3cgbB1 TYR 198 HB2 -0.03 0.09 0.15 -0.04 3.06 3.22 3cgbB1 TYR 198 HB3 -0.01 0.00 -0.00 -0.04 2.98 2.93 3cgbB1 TYR 198 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.03 3cgbB1 TYR 198 HE2 -0.01 -0.03 -0.11 -0.04 6.85 6.67 3cgbB1 LYS 199 H 0.09 0.52 -0.20 -0.55 8.42 8.27 3cgbB1 LYS 199 HA 0.05 0.01 0.42 -0.75 4.32 4.05 3cgbB1 LYS 199 HB2 0.04 0.07 0.13 -0.04 1.87 2.06 3cgbB1 LYS 199 HB3 0.04 -0.00 -0.08 -0.04 1.79 1.71 3cgbB1 LYS 199 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 3cgbB1 LYS 199 HG3 -0.04 0.09 0.04 -0.04 1.46 1.52 3cgbB1 LYS 199 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 3cgbB1 LYS 199 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 3cgbB1 LYS 199 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 3cgbB1 LYS 199 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 3cgbB1 GLU 200 H 0.13 0.42 -0.21 -0.55 8.60 8.39 3cgbB1 GLU 200 HA 0.08 0.03 0.45 -0.75 4.29 4.10 3cgbB1 GLU 200 HB2 0.11 -0.02 0.12 -0.04 2.09 2.26 3cgbB1 GLU 200 HB3 0.23 0.03 0.15 -0.04 1.99 2.36 3cgbB1 GLU 200 HG2 -0.09 0.07 -0.00 -0.04 2.34 2.28 3cgbB1 GLU 200 HG3 -0.18 -0.00 -0.25 -0.04 2.34 1.86 3cgbB1 ALA 201 H 0.26 0.52 -0.16 -0.55 8.40 8.47 3cgbB1 ALA 201 HA 0.24 0.05 0.42 -0.75 4.34 4.29 3cgbB1 ALA 201 HB3 0.27 0.02 0.08 -0.04 1.41 1.74 3cgbB1 ASP 202 H 0.11 0.59 0.01 -0.55 8.40 8.56 3cgbB1 ASP 202 HA 0.03 0.03 0.37 -0.75 4.63 4.30 3cgbB1 ASP 202 HB2 0.06 0.08 0.17 -0.04 2.71 2.98 3cgbB1 ASP 202 HB3 0.02 0.09 0.13 -0.04 2.70 2.90 3cgbB1 LYS 203 H -0.02 0.49 -0.30 -0.55 8.42 8.04 3cgbB1 LYS 203 HA -0.22 -0.04 0.41 -0.75 4.32 3.72 3cgbB1 LYS 203 HB2 -0.09 -0.01 0.13 -0.04 1.87 1.86 3cgbB1 LYS 203 HB3 -0.11 0.18 0.13 -0.04 1.79 1.96 3cgbB1 LYS 203 HG2 -0.57 0.04 -0.11 -0.04 1.46 0.77 3cgbB1 LYS 203 HG3 -0.25 -0.06 0.07 -0.04 1.46 1.18 3cgbB1 LYS 203 HD2 -0.06 -0.05 -0.00 -0.04 1.69 1.53 3cgbB1 LYS 203 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 3cgbB1 LYS 203 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.83 3cgbB1 LYS 203 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3cgbB1 HIS 204 H -0.03 0.46 -0.36 -0.55 8.41 7.94 3cgbB1 HIS 204 HA -0.21 0.13 0.79 -0.75 4.63 4.59 3cgbB1 HIS 204 HB2 -0.11 0.05 0.11 -0.04 3.26 3.27 3cgbB1 HIS 204 HB3 -0.06 -0.04 0.16 -0.04 3.20 3.21 3cgbB1 HIS 204 HD2 -0.16 0.37 0.03 -0.04 6.97 7.16 3cgbB1 HIS 204 HE1 -0.06 -0.05 -0.01 -0.04 7.75 7.59 3cgbB1 HIS 205 H -0.25 0.40 -0.34 -0.55 8.41 7.68 3cgbB1 HIS 205 HA 0.03 0.00 0.26 -0.75 4.63 4.17 3cgbB1 HIS 205 HB2 0.04 0.18 0.09 -0.04 3.26 3.53 3cgbB1 HIS 205 HB3 0.02 -0.11 0.15 -0.04 3.20 3.22 3cgbB1 HIS 205 HD2 0.02 0.05 -0.15 -0.04 6.97 6.84 3cgbB1 HIS 205 HE1 -0.02 -0.09 0.00 -0.04 7.75 7.61 3cgbB1 ILE 206 H 0.09 0.45 -0.18 -0.55 8.25 8.06 3cgbB1 ILE 206 HA 0.10 0.29 0.84 -0.75 4.18 4.65 3cgbB1 ILE 206 HB 0.18 -0.13 0.02 -0.04 1.89 1.92 3cgbB1 ILE 206 HG12 0.13 0.03 -0.08 -0.04 1.49 1.53 3cgbB1 ILE 206 HG13 0.12 0.10 -0.27 -0.04 1.21 1.12 3cgbB1 ILE 206 HG23 0.14 -0.02 -0.28 -0.04 0.93 0.73 3cgbB1 ILE 206 HD13 0.16 -0.02 -0.11 -0.04 0.88 0.87 3cgbB1 GLU 207 H 0.05 0.55 0.24 -0.55 8.60 8.90 3cgbB1 GLU 207 HA 0.03 0.04 0.56 -0.75 4.29 4.17 3cgbB1 GLU 207 HB2 0.00 0.05 0.04 -0.04 2.09 2.14 3cgbB1 GLU 207 HB3 -0.03 -0.02 0.17 -0.04 1.99 2.07 3cgbB1 GLU 207 HG2 -0.07 -0.06 -0.36 -0.04 2.34 1.82 3cgbB1 GLU 207 HG3 -0.02 0.00 -0.05 -0.04 2.34 2.23 3cgbB1 ILE 208 H 0.04 0.20 0.15 -0.55 8.25 8.09 3cgbB1 ILE 208 HA 0.04 0.19 0.90 -0.75 4.18 4.56 3cgbB1 ILE 208 HB 0.13 -0.02 0.10 -0.04 1.89 2.05 3cgbB1 ILE 208 HG12 0.09 0.07 -0.19 -0.04 1.49 1.42 3cgbB1 ILE 208 HG13 0.12 0.13 -0.32 -0.04 1.21 1.10 3cgbB1 ILE 208 HG23 0.20 -0.03 -0.22 -0.04 0.93 0.84 3cgbB1 ILE 208 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.93 3cgbB1 LEU 209 H -0.00 0.27 0.17 -0.55 8.37 8.26 3cgbB1 LEU 209 HA -0.03 0.16 0.90 -0.75 4.35 4.63 3cgbB1 LEU 209 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.66 3cgbB1 LEU 209 HB3 -0.03 0.03 -0.04 -0.04 1.64 1.56 3cgbB1 LEU 209 HG -0.15 0.05 -0.13 -0.04 1.64 1.36 3cgbB1 LEU 209 HD13 -0.39 -0.00 -0.12 -0.04 0.93 0.38 3cgbB1 LEU 209 HD23 -0.11 0.03 -0.23 -0.04 0.89 0.53 3cgbB1 THR 210 H -0.02 0.23 0.13 -0.55 8.28 8.07 3cgbB1 THR 210 HA 0.03 0.09 0.68 -0.75 4.39 4.45 3cgbB1 THR 210 HB -0.04 0.05 0.01 -0.04 4.32 4.30 3cgbB1 THR 210 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.13 3cgbB1 ASN 211 H 0.03 0.10 0.10 -0.55 8.53 8.22 3cgbB1 ASN 211 HA 0.03 -0.05 0.34 -0.75 4.76 4.32 3cgbB1 ASN 211 HB2 0.01 -0.05 -0.04 -0.04 2.88 2.76 3cgbB1 ASN 211 HB3 0.01 0.13 -0.05 -0.04 2.79 2.83 3cgbB1 ASN 211 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 3cgbB1 ASN 211 HD22 0.02 -0.06 0.02 -0.04 7.74 7.68 3cgbB1 GLU 212 H 0.04 0.27 -0.15 -0.55 8.60 8.21 3cgbB1 GLU 212 HA 0.03 0.10 0.71 -0.75 4.29 4.38 3cgbB1 GLU 212 HB2 0.03 0.18 -0.40 -0.04 2.09 1.86 3cgbB1 GLU 212 HB3 0.04 0.00 -0.20 -0.04 1.99 1.79 3cgbB1 GLU 212 HG2 0.07 -0.12 -0.15 -0.04 2.34 2.10 3cgbB1 GLU 212 HG3 0.05 0.06 -0.03 -0.04 2.34 2.38 3cgbB1 ASN 213 H 0.02 0.11 0.12 -0.55 8.53 8.25 3cgbB1 ASN 213 HA 0.05 0.16 0.86 -0.75 4.76 5.08 3cgbB1 ASN 213 HB2 0.03 -0.04 0.12 -0.04 2.88 2.95 3cgbB1 ASN 213 HB3 0.07 0.13 0.03 -0.04 2.79 2.98 3cgbB1 ASN 213 HD21 0.03 0.04 -0.10 -0.04 7.03 6.95 3cgbB1 ASN 213 HD22 0.02 0.00 0.01 -0.04 7.74 7.74 3cgbB1 VAL 214 H -0.02 0.14 0.14 -0.55 8.24 7.95 3cgbB1 VAL 214 HA -0.24 0.11 0.58 -0.75 4.13 3.82 3cgbB1 VAL 214 HB -0.78 -0.04 0.04 -0.04 2.12 1.30 3cgbB1 VAL 214 HG13 -1.40 0.02 -0.11 -0.04 0.97 -0.57 3cgbB1 VAL 214 HG23 -0.23 0.01 -0.02 -0.04 0.95 0.67 3cgbB1 LYS 215 H -0.35 0.64 0.43 -0.55 8.42 8.59 3cgbB1 LYS 215 HA -0.11 0.14 0.66 -0.75 4.32 4.26 3cgbB1 LYS 215 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 3cgbB1 LYS 215 HB3 -0.05 0.02 -0.22 -0.04 1.79 1.49 3cgbB1 LYS 215 HG2 -0.13 0.08 -0.27 -0.04 1.46 1.10 3cgbB1 LYS 215 HG3 -0.08 -0.03 -0.22 -0.04 1.46 1.08 3cgbB1 LYS 215 HD2 -0.05 -0.05 -0.39 -0.04 1.69 1.17 3cgbB1 LYS 215 HD3 -0.06 0.11 -0.27 -0.04 1.68 1.41 3cgbB1 LYS 215 HE2 -0.03 -0.02 -0.10 -0.04 2.99 2.80 3cgbB1 LYS 215 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 3cgbB1 ALA 216 H -0.40 0.35 0.34 -0.55 8.40 8.15 3cgbB1 ALA 216 HA -0.30 0.15 0.56 -0.75 4.34 3.99 3cgbB1 ALA 216 HB3 -0.08 0.03 -0.09 -0.04 1.41 1.23 3cgbB1 PHE 217 H -0.16 0.81 0.26 -0.55 8.34 8.70 3cgbB1 PHE 217 HA -0.07 0.16 1.06 -0.75 4.62 5.02 3cgbB1 PHE 217 HB2 0.02 -0.05 0.04 -0.04 3.15 3.11 3cgbB1 PHE 217 HB3 -0.02 0.06 0.02 -0.04 3.06 3.08 3cgbB1 PHE 217 HD2 -0.00 0.02 -0.17 -0.04 7.28 7.08 3cgbB1 PHE 217 HE2 0.05 0.01 -0.11 -0.04 7.38 7.29 3cgbB1 PHE 217 HZ -0.08 -0.01 -0.11 -0.04 7.32 7.07 3cgbB1 LYS 218 H 0.11 0.75 0.31 -0.55 8.42 9.04 3cgbB1 LYS 218 HA 0.04 0.15 0.66 -0.75 4.32 4.42 3cgbB1 LYS 218 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.78 3cgbB1 LYS 218 HB3 0.01 0.01 -0.08 -0.04 1.79 1.69 3cgbB1 LYS 218 HG2 -0.01 -0.04 -0.43 -0.04 1.46 0.94 3cgbB1 LYS 218 HG3 -0.02 -0.01 -0.19 -0.04 1.46 1.19 3cgbB1 LYS 218 HD2 -0.02 -0.00 -0.10 -0.04 1.69 1.54 3cgbB1 LYS 218 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 3cgbB1 LYS 218 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.89 3cgbB1 LYS 218 HE3 -0.01 0.04 -0.19 -0.04 2.99 2.79 3cgbB1 GLY 219 H 0.02 0.26 0.19 -0.55 8.43 8.36 3cgbB1 GLY 219 HA2 0.01 -0.05 0.30 -0.51 4.01 3.76 3cgbB1 GLY 219 HA3 0.02 0.49 0.67 -0.51 4.01 4.67 3cgbB1 ASN 220 H 0.01 0.10 0.13 -0.55 8.53 8.22 3cgbB1 ASN 220 HA 0.01 0.15 0.78 -0.75 4.76 4.95 3cgbB1 ASN 220 HB2 0.01 0.05 0.10 -0.04 2.88 3.00 3cgbB1 ASN 220 HB3 0.01 0.03 0.12 -0.04 2.79 2.90 3cgbB1 ASN 220 HD21 0.00 0.06 0.07 -0.04 7.03 7.13 3cgbB1 ASN 220 HD22 0.00 0.02 0.06 -0.04 7.74 7.79 3cgbB1 GLU 221 H 0.01 0.03 0.19 -0.55 8.60 8.28 3cgbB1 GLU 221 HA 0.01 0.19 0.82 -0.75 4.29 4.56 3cgbB1 GLU 221 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 3cgbB1 GLU 221 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 3cgbB1 GLU 221 HG2 0.01 0.01 0.16 -0.04 2.34 2.47 3cgbB1 GLU 221 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 3cgbB1 ARG 222 H 0.00 -0.07 0.12 -0.55 8.46 7.97 3cgbB1 ARG 222 HA -0.01 0.20 0.88 -0.75 4.34 4.66 3cgbB1 ARG 222 HB2 -0.00 -0.12 0.08 -0.04 1.90 1.81 3cgbB1 ARG 222 HB3 -0.01 0.26 0.13 -0.04 1.80 2.15 3cgbB1 ARG 222 HG2 -0.00 0.04 -0.02 -0.04 1.67 1.66 3cgbB1 ARG 222 HG3 0.00 -0.18 -0.21 -0.04 1.67 1.25 3cgbB1 ARG 222 HD2 0.00 0.13 0.02 -0.04 3.22 3.34 3cgbB1 ARG 222 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 3cgbB1 VAL 223 H -0.03 0.54 0.07 -0.55 8.24 8.27 3cgbB1 VAL 223 HA 0.01 0.10 0.55 -0.75 4.13 4.03 3cgbB1 VAL 223 HB -0.06 0.08 -0.32 -0.04 2.12 1.79 3cgbB1 VAL 223 HG13 -0.09 -0.01 -0.10 -0.04 0.97 0.72 3cgbB1 VAL 223 HG23 -0.08 0.04 -0.29 -0.04 0.95 0.57 3cgbB1 GLU 224 H 0.01 0.44 0.48 -0.55 8.60 8.99 3cgbB1 GLU 224 HA -0.01 0.30 0.63 -0.75 4.29 4.47 3cgbB1 GLU 224 HB2 0.00 -0.06 0.13 -0.04 2.09 2.12 3cgbB1 GLU 224 HB3 -0.00 0.05 0.01 -0.04 1.99 2.00 3cgbB1 GLU 224 HG2 0.01 0.19 -0.04 -0.04 2.34 2.46 3cgbB1 GLU 224 HG3 0.00 -0.04 -0.20 -0.04 2.34 2.06 3cgbB1 ALA 225 H 0.02 0.24 0.39 -0.55 8.40 8.51 3cgbB1 ALA 225 HA 0.03 0.28 0.76 -0.75 4.34 4.65 3cgbB1 ALA 225 HB3 -0.00 -0.02 -0.20 -0.04 1.41 1.15 3cgbB1 VAL 226 H 0.07 0.66 0.29 -0.55 8.24 8.71 3cgbB1 VAL 226 HA 0.17 0.18 1.05 -0.75 4.13 4.77 3cgbB1 VAL 226 HB 0.16 -0.00 0.08 -0.04 2.12 2.31 3cgbB1 VAL 226 HG13 0.07 -0.00 -0.17 -0.04 0.97 0.84 3cgbB1 VAL 226 HG23 0.11 0.01 -0.14 -0.04 0.95 0.89 3cgbB1 GLU 227 H -0.08 0.70 0.34 -0.55 8.60 9.02 3cgbB1 GLU 227 HA -0.15 0.22 1.10 -0.75 4.29 4.71 3cgbB1 GLU 227 HB2 -0.08 -0.04 -0.02 -0.04 2.09 1.91 3cgbB1 GLU 227 HB3 -0.12 -0.05 0.14 -0.04 1.99 1.92 3cgbB1 GLU 227 HG2 -0.10 0.04 -0.20 -0.04 2.34 2.04 3cgbB1 GLU 227 HG3 -0.10 0.05 0.01 -0.04 2.34 2.26 3cgbB1 THR 228 H -0.13 0.79 0.42 -0.55 8.28 8.82 3cgbB1 THR 228 HA -0.09 0.18 1.00 -0.75 4.39 4.72 3cgbB1 THR 228 HB 0.02 0.01 -0.20 -0.04 4.32 4.10 3cgbB1 THR 228 HG23 0.12 0.04 -0.33 -0.04 1.22 1.00 3cgbB1 ASP 229 H -0.01 0.42 0.25 -0.55 8.40 8.51 3cgbB1 ASP 229 HA -0.02 0.14 0.58 -0.75 4.63 4.57 3cgbB1 ASP 229 HB2 0.00 0.03 0.19 -0.04 2.71 2.89 3cgbB1 ASP 229 HB3 0.00 0.04 0.14 -0.04 2.70 2.84 3cgbB1 LYS 230 H -0.00 -0.07 -0.58 -0.55 8.42 7.22 3cgbB1 LYS 230 HA -0.00 0.22 0.85 -0.75 4.32 4.63 3cgbB1 LYS 230 HB2 0.06 -0.07 -0.06 -0.04 1.87 1.75 3cgbB1 LYS 230 HB3 0.05 0.02 0.09 -0.04 1.79 1.92 3cgbB1 LYS 230 HG2 0.02 0.00 0.02 -0.04 1.46 1.47 3cgbB1 LYS 230 HG3 0.01 0.19 -0.27 -0.04 1.46 1.35 3cgbB1 LYS 230 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 3cgbB1 LYS 230 HD3 0.03 -0.18 -0.01 -0.04 1.68 1.47 3cgbB1 LYS 230 HE2 0.02 0.28 0.05 -0.04 2.99 3.30 3cgbB1 LYS 230 HE3 0.04 -0.06 -0.04 -0.04 2.99 2.89 3cgbB1 GLY 231 H -0.10 0.23 0.05 -0.55 8.43 8.08 3cgbB1 GLY 231 HA2 -0.18 0.07 0.29 -0.51 4.01 3.67 3cgbB1 GLY 231 HA3 -0.31 0.14 0.50 -0.51 4.01 3.83 3cgbB1 THR 232 H -0.47 0.30 0.17 -0.55 8.28 7.73 3cgbB1 THR 232 HA -0.38 0.30 1.00 -0.75 4.39 4.55 3cgbB1 THR 232 HB -0.17 -0.01 0.08 -0.04 4.32 4.18 3cgbB1 THR 232 HG23 -0.09 -0.01 -0.25 -0.04 1.22 0.84 3cgbB1 TYR 233 H -0.12 0.60 0.28 -0.55 8.29 8.50 3cgbB1 TYR 233 HA -0.01 0.16 0.99 -0.75 4.56 4.95 3cgbB1 TYR 233 HB2 -0.01 0.00 -0.03 -0.04 3.06 2.98 3cgbB1 TYR 233 HB3 -0.01 0.08 -0.00 -0.04 2.98 3.01 3cgbB1 TYR 233 HD2 -0.01 0.05 -0.11 -0.04 7.15 7.04 3cgbB1 TYR 233 HE2 -0.01 -0.01 -0.17 -0.04 6.85 6.62 3cgbB1 LYS 234 H 0.08 0.11 0.17 -0.55 8.42 8.23 3cgbB1 LYS 234 HA 0.02 0.28 0.67 -0.75 4.32 4.54 3cgbB1 LYS 234 HB2 0.02 -0.05 0.16 -0.04 1.87 1.97 3cgbB1 LYS 234 HB3 0.03 -0.03 0.11 -0.04 1.79 1.86 3cgbB1 LYS 234 HG2 0.00 -0.02 -0.14 -0.04 1.46 1.26 3cgbB1 LYS 234 HG3 0.01 0.10 0.11 -0.04 1.46 1.63 3cgbB1 LYS 234 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 3cgbB1 LYS 234 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3cgbB1 LYS 234 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 3cgbB1 LYS 234 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 3cgbB1 ALA 235 H 0.00 0.63 -0.07 -0.55 8.40 8.42 3cgbB1 ALA 235 HA -0.03 0.13 0.43 -0.75 4.34 4.12 3cgbB1 ALA 235 HB3 -0.03 0.00 -0.24 -0.04 1.41 1.11 3cgbB1 ASP 236 H -0.06 0.83 0.31 -0.55 8.40 8.94 3cgbB1 ASP 236 HA -0.03 0.26 0.85 -0.75 4.63 4.95 3cgbB1 ASP 236 HB2 -0.05 -0.02 0.15 -0.04 2.71 2.75 3cgbB1 ASP 236 HB3 -0.02 0.09 0.23 -0.04 2.70 2.95 3cgbB1 LEU 237 H -0.10 0.18 -0.01 -0.55 8.37 7.90 3cgbB1 LEU 237 HA -0.03 0.25 0.64 -0.75 4.35 4.46 3cgbB1 LEU 237 HB2 -0.10 0.03 -0.31 -0.04 1.64 1.23 3cgbB1 LEU 237 HB3 -0.27 -0.08 -0.01 -0.04 1.64 1.24 3cgbB1 LEU 237 HG 0.09 0.05 0.08 -0.04 1.64 1.81 3cgbB1 LEU 237 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.72 3cgbB1 LEU 237 HD23 -0.09 -0.01 -0.24 -0.04 0.89 0.51 3cgbB1 VAL 238 H -0.08 0.72 0.33 -0.55 8.24 8.66 3cgbB1 VAL 238 HA -0.14 0.35 1.08 -0.75 4.13 4.67 3cgbB1 VAL 238 HB -0.43 -0.06 0.13 -0.04 2.12 1.71 3cgbB1 VAL 238 HG13 -0.43 -0.01 -0.17 -0.04 0.97 0.32 3cgbB1 VAL 238 HG23 -0.27 -0.02 -0.24 -0.04 0.95 0.38 3cgbB1 LEU 239 H -0.02 0.64 0.34 -0.55 8.37 8.78 3cgbB1 LEU 239 HA 0.11 0.19 1.01 -0.75 4.35 4.91 3cgbB1 LEU 239 HB2 0.22 -0.00 -0.04 -0.04 1.64 1.78 3cgbB1 LEU 239 HB3 0.17 0.03 0.12 -0.04 1.64 1.92 3cgbB1 LEU 239 HG 0.12 0.01 -0.43 -0.04 1.64 1.30 3cgbB1 LEU 239 HD13 0.12 -0.01 -0.25 -0.04 0.93 0.75 3cgbB1 LEU 239 HD23 0.13 -0.00 -0.17 -0.04 0.89 0.80 3cgbB1 VAL 240 H 0.12 0.79 0.30 -0.55 8.24 8.90 3cgbB1 VAL 240 HA 0.20 0.11 1.06 -0.75 4.13 4.74 3cgbB1 VAL 240 HB 0.20 0.04 0.13 -0.04 2.12 2.45 3cgbB1 VAL 240 HG13 0.33 -0.02 -0.05 -0.04 0.97 1.18 3cgbB1 VAL 240 HG23 0.38 -0.01 -0.11 -0.04 0.95 1.17 3cgbB1 SER 241 H 0.16 0.85 0.24 -0.55 8.46 9.16 3cgbB1 SER 241 HA 0.09 0.03 0.86 -0.75 4.49 4.72 3cgbB1 SER 241 HB2 0.08 0.02 -0.26 -0.04 3.95 3.75 3cgbB1 SER 241 HB3 0.07 0.14 0.09 -0.04 3.93 4.19 3cgbB1 VAL 242 H 0.12 0.22 0.07 -0.55 8.24 8.11 3cgbB1 VAL 242 HA 0.17 0.14 0.86 -0.75 4.13 4.54 3cgbB1 VAL 242 HB 0.19 -0.07 0.11 -0.04 2.12 2.31 3cgbB1 VAL 242 HG13 0.33 -0.01 -0.20 -0.04 0.97 1.05 3cgbB1 VAL 242 HG23 0.08 0.03 -0.12 -0.04 0.95 0.89 3cgbB1 GLY 243 H 0.08 0.14 0.08 -0.55 8.43 8.18 3cgbB1 GLY 243 HA2 0.08 0.01 0.30 -0.51 4.01 3.89 3cgbB1 GLY 243 HA3 0.11 0.21 0.69 -0.51 4.01 4.50 3cgbB1 VAL 244 H 0.08 0.25 0.20 -0.55 8.24 8.22 3cgbB1 VAL 244 HA 0.05 0.29 0.98 -0.75 4.13 4.70 3cgbB1 VAL 244 HB 0.07 -0.04 -0.08 -0.04 2.12 2.03 3cgbB1 VAL 244 HG13 0.04 -0.03 -0.28 -0.04 0.97 0.67 3cgbB1 VAL 244 HG23 0.09 -0.00 -0.06 -0.04 0.95 0.93 3cgbB1 LYS 245 H 0.05 0.51 0.28 -0.55 8.42 8.70 3cgbB1 LYS 245 HA 0.03 0.26 0.91 -0.75 4.32 4.76 3cgbB1 LYS 245 HB2 0.01 -0.04 -0.15 -0.04 1.87 1.65 3cgbB1 LYS 245 HB3 0.02 -0.07 0.03 -0.04 1.79 1.73 3cgbB1 LYS 245 HG2 -0.02 0.18 0.11 -0.04 1.46 1.68 3cgbB1 LYS 245 HG3 -0.02 0.00 0.07 -0.04 1.46 1.47 3cgbB1 LYS 245 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.56 3cgbB1 LYS 245 HD3 -0.00 -0.07 -0.05 -0.04 1.68 1.53 3cgbB1 LYS 245 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.92 3cgbB1 LYS 245 HE3 -0.02 -0.10 -0.00 -0.04 2.99 2.82 3cgbB1 PRO 246 HA 0.05 0.06 0.55 -0.51 4.44 4.59 3cgbB1 PRO 246 HB2 -0.06 0.09 -0.16 -0.04 2.28 2.11 3cgbB1 PRO 246 HB3 -0.03 0.06 -0.02 -0.04 2.02 1.98 3cgbB1 PRO 246 HG2 -0.23 -0.09 -0.45 -0.04 2.03 1.22 3cgbB1 PRO 246 HG3 -0.18 0.08 -0.10 -0.04 2.03 1.78 3cgbB1 PRO 246 HD2 -0.06 0.42 0.21 -0.04 3.68 4.21 3cgbB1 PRO 246 HD3 -0.02 0.10 0.06 -0.04 3.65 3.76 3cgbB1 ASN 247 H 0.06 0.68 0.22 -0.55 8.53 8.94 3cgbB1 ASN 247 HA 0.08 0.04 0.56 -0.75 4.76 4.68 3cgbB1 ASN 247 HB2 0.09 0.19 0.04 -0.04 2.88 3.15 3cgbB1 ASN 247 HB3 0.12 -0.09 0.17 -0.04 2.79 2.95 3cgbB1 ASN 247 HD21 0.04 -0.05 -0.30 -0.04 7.03 6.68 3cgbB1 ASN 247 HD22 0.04 0.57 -0.06 -0.04 7.74 8.26 3cgbB1 THR 248 H 0.03 0.51 0.02 -0.55 8.28 8.30 3cgbB1 THR 248 HA -0.10 0.20 0.89 -0.75 4.39 4.62 3cgbB1 THR 248 HB -0.16 -0.04 0.08 -0.04 4.32 4.17 3cgbB1 THR 248 HG23 -0.04 -0.02 -0.23 -0.04 1.22 0.89 3cgbB1 ASP 249 H 0.07 0.12 0.05 -0.55 8.40 8.09 3cgbB1 ASP 249 HA -0.03 0.00 0.37 -0.75 4.63 4.22 3cgbB1 ASP 249 HB2 0.09 0.03 0.00 -0.04 2.71 2.79 3cgbB1 ASP 249 HB3 0.03 0.00 0.06 -0.04 2.70 2.74 3cgbB1 PHE 250 H 0.36 0.10 -0.27 -0.55 8.34 7.98 3cgbB1 PHE 250 HA 0.01 0.15 0.40 -0.75 4.62 4.43 3cgbB1 PHE 250 HB2 0.03 0.13 -0.17 -0.04 3.15 3.11 3cgbB1 PHE 250 HB3 0.02 -0.02 0.03 -0.04 3.06 3.05 3cgbB1 PHE 250 HD2 0.03 -0.10 -0.35 -0.04 7.28 6.81 3cgbB1 PHE 250 HE2 0.01 0.15 -0.06 -0.04 7.38 7.44 3cgbB1 PHE 250 HZ -0.00 -0.05 -0.03 -0.04 7.32 7.20 3cgbB1 LEU 251 H -0.49 0.34 -0.56 -0.55 8.37 7.11 3cgbB1 LEU 251 HA -0.23 0.09 0.49 -0.75 4.35 3.95 3cgbB1 LEU 251 HB2 -0.34 0.20 0.03 -0.04 1.64 1.49 3cgbB1 LEU 251 HB3 -0.23 -0.10 0.09 -0.04 1.64 1.36 3cgbB1 LEU 251 HG -1.63 -0.10 -0.13 -0.04 1.64 -0.26 3cgbB1 LEU 251 HD13 -0.32 0.00 -0.01 -0.04 0.93 0.56 3cgbB1 LEU 251 HD23 -0.24 -0.00 -0.08 -0.04 0.89 0.53 3cgbB1 GLU 252 H -0.08 0.38 -0.27 -0.55 8.60 8.08 3cgbB1 GLU 252 HA -0.06 -0.07 0.46 -0.75 4.29 3.87 3cgbB1 GLU 252 HB2 -0.03 0.15 0.20 -0.04 2.09 2.37 3cgbB1 GLU 252 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 3cgbB1 GLU 252 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.31 3cgbB1 GLU 252 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 3cgbB1 GLY 253 H -0.03 0.05 0.23 -0.55 8.43 8.13 3cgbB1 GLY 253 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.83 3cgbB1 GLY 253 HA3 -0.00 0.18 0.68 -0.51 4.01 4.36 3cgbB1 THR 254 H -0.03 0.46 0.09 -0.55 8.28 8.25 3cgbB1 THR 254 HA 0.01 0.18 0.78 -0.75 4.39 4.60 3cgbB1 THR 254 HB -0.00 -0.06 0.11 -0.04 4.32 4.33 3cgbB1 THR 254 HG23 0.00 0.06 0.04 -0.04 1.22 1.28 3cgbB1 ASN 255 H -0.03 0.03 -0.05 -0.55 8.53 7.94 3cgbB1 ASN 255 HA -0.02 -0.00 0.25 -0.75 4.76 4.23 3cgbB1 ASN 255 HB2 -0.01 -0.04 -0.19 -0.04 2.88 2.61 3cgbB1 ASN 255 HB3 -0.01 0.36 0.30 -0.04 2.79 3.41 3cgbB1 ASN 255 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 3cgbB1 ASN 255 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.74 3cgbB1 ILE 256 H -0.04 0.02 -0.43 -0.55 8.25 7.24 3cgbB1 ILE 256 HA -0.04 0.01 0.50 -0.75 4.18 3.89 3cgbB1 ILE 256 HB -0.08 -0.03 0.06 -0.04 1.89 1.79 3cgbB1 ILE 256 HG12 -0.04 0.01 -0.01 -0.04 1.49 1.41 3cgbB1 ILE 256 HG13 -0.03 0.04 -0.09 -0.04 1.21 1.09 3cgbB1 ILE 256 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.68 3cgbB1 ILE 256 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 3cgbB1 ARG 257 H -0.05 0.04 0.23 -0.55 8.46 8.13 3cgbB1 ARG 257 HA -0.05 0.08 0.39 -0.75 4.34 4.01 3cgbB1 ARG 257 HB2 -0.05 -0.05 0.13 -0.04 1.90 1.89 3cgbB1 ARG 257 HB3 -0.05 0.03 -0.07 -0.04 1.80 1.68 3cgbB1 ARG 257 HG2 -0.03 0.01 0.02 -0.04 1.67 1.63 3cgbB1 ARG 257 HG3 -0.04 0.11 0.08 -0.04 1.67 1.78 3cgbB1 ARG 257 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 3cgbB1 ARG 257 HD3 -0.04 -0.01 -0.00 -0.04 3.22 3.13 3cgbB1 THR 258 H -0.05 0.28 0.21 -0.55 8.28 8.17 3cgbB1 THR 258 HA -0.07 0.22 0.58 -0.75 4.39 4.36 3cgbB1 THR 258 HB -0.07 -0.02 -0.05 -0.04 4.32 4.14 3cgbB1 THR 258 HG23 -0.08 -0.07 -0.16 -0.04 1.22 0.87 3cgbB1 ASN 259 H -0.07 0.61 0.17 -0.55 8.53 8.69 3cgbB1 ASN 259 HA -0.00 0.19 0.74 -0.75 4.76 4.94 3cgbB1 ASN 259 HB2 0.02 -0.02 0.18 -0.04 2.88 3.01 3cgbB1 ASN 259 HB3 -0.01 0.11 0.07 -0.04 2.79 2.91 3cgbB1 ASN 259 HD21 -0.07 -0.01 -0.09 -0.04 7.03 6.82 3cgbB1 ASN 259 HD22 0.02 0.15 -0.07 -0.04 7.74 7.79 3cgbB1 HIS 260 H 0.10 0.17 0.13 -0.55 8.41 8.27 3cgbB1 HIS 260 HA -0.03 0.14 0.34 -0.75 4.63 4.32 3cgbB1 HIS 260 HB2 -0.01 0.03 0.14 -0.04 3.26 3.38 3cgbB1 HIS 260 HB3 -0.01 -0.02 0.09 -0.04 3.20 3.21 3cgbB1 HIS 260 HD2 -0.01 -0.01 -0.13 -0.04 6.97 6.77 3cgbB1 HIS 260 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 3cgbB1 LYS 261 H -0.01 0.02 -0.24 -0.55 8.42 7.64 3cgbB1 LYS 261 HA -0.11 0.22 0.70 -0.75 4.32 4.38 3cgbB1 LYS 261 HB2 -0.03 0.06 0.16 -0.04 1.87 2.03 3cgbB1 LYS 261 HB3 0.03 0.00 0.04 -0.04 1.79 1.83 3cgbB1 LYS 261 HG2 -0.11 -0.12 -0.05 -0.04 1.46 1.14 3cgbB1 LYS 261 HG3 -0.25 0.01 -0.20 -0.04 1.46 0.99 3cgbB1 LYS 261 HD2 -0.05 0.00 -0.04 -0.04 1.69 1.56 3cgbB1 LYS 261 HD3 0.09 0.04 -0.00 -0.04 1.68 1.76 3cgbB1 LYS 261 HE2 0.10 0.03 0.01 -0.04 2.99 3.09 3cgbB1 LYS 261 HE3 0.06 -0.07 0.00 -0.04 2.99 2.95 3cgbB1 GLY 262 H -0.10 0.32 -0.43 -0.55 8.43 7.67 3cgbB1 GLY 262 HA2 -0.10 0.08 0.14 -0.51 4.01 3.62 3cgbB1 GLY 262 HA3 -0.10 0.15 0.54 -0.51 4.01 4.09 3cgbB1 ALA 263 H -0.19 -0.09 -0.20 -0.55 8.40 7.38 3cgbB1 ALA 263 HA -0.16 0.26 0.51 -0.75 4.34 4.20 3cgbB1 ALA 263 HB3 -0.43 -0.00 -0.29 -0.04 1.41 0.65 3cgbB1 ILE 264 H -0.08 0.73 0.33 -0.55 8.25 8.68 3cgbB1 ILE 264 HA -0.08 0.15 0.50 -0.75 4.18 4.01 3cgbB1 ILE 264 HB -0.05 -0.09 0.02 -0.04 1.89 1.73 3cgbB1 ILE 264 HG12 -0.09 0.03 -0.09 -0.04 1.49 1.29 3cgbB1 ILE 264 HG13 -0.08 0.05 0.02 -0.04 1.21 1.16 3cgbB1 ILE 264 HG23 -0.05 0.04 -0.23 -0.04 0.93 0.64 3cgbB1 ILE 264 HD13 -0.06 -0.03 -0.06 -0.04 0.88 0.69 3cgbB1 GLU 265 H -0.07 0.52 0.26 -0.55 8.60 8.77 3cgbB1 GLU 265 HA -0.06 -0.04 0.44 -0.75 4.29 3.87 3cgbB1 GLU 265 HB2 -0.08 -0.02 0.01 -0.04 2.09 1.96 3cgbB1 GLU 265 HB3 -0.14 0.05 -0.10 -0.04 1.99 1.76 3cgbB1 GLU 265 HG2 -0.06 -0.03 -0.20 -0.04 2.34 2.00 3cgbB1 GLU 265 HG3 -0.07 -0.00 -0.18 -0.04 2.34 2.05 3cgbB1 VAL 266 H -0.04 0.14 0.20 -0.55 8.24 7.98 3cgbB1 VAL 266 HA -0.05 0.36 0.72 -0.75 4.13 4.41 3cgbB1 VAL 266 HB 0.02 0.20 0.07 -0.04 2.12 2.37 3cgbB1 VAL 266 HG13 -0.02 0.02 -0.30 -0.04 0.97 0.63 3cgbB1 VAL 266 HG23 0.06 -0.04 -0.00 -0.04 0.95 0.93 3cgbB1 ASN 267 H -0.03 0.62 0.24 -0.55 8.53 8.81 3cgbB1 ASN 267 HA -0.02 0.11 0.79 -0.75 4.76 4.88 3cgbB1 ASN 267 HB2 -0.06 -0.12 0.20 -0.04 2.88 2.86 3cgbB1 ASN 267 HB3 -0.04 0.05 0.10 -0.04 2.79 2.86 3cgbB1 ASN 267 HD21 0.11 0.05 -0.06 -0.04 7.03 7.10 3cgbB1 ASN 267 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.70 3cgbB1 ALA 268 H -0.20 0.14 0.13 -0.55 8.40 7.93 3cgbB1 ALA 268 HA -0.10 0.08 0.21 -0.75 4.34 3.78 3cgbB1 ALA 268 HB3 -0.64 0.00 0.11 -0.04 1.41 0.83 3cgbB1 TYR 269 H -0.10 0.00 -0.64 -0.55 8.29 7.00 3cgbB1 TYR 269 HA 0.10 0.27 0.44 -0.75 4.56 4.62 3cgbB1 TYR 269 HB2 0.05 0.02 -0.11 -0.04 3.06 2.99 3cgbB1 TYR 269 HB3 0.11 0.08 -0.01 -0.04 2.98 3.12 3cgbB1 TYR 269 HD2 0.05 0.13 -0.25 -0.04 7.15 7.04 3cgbB1 TYR 269 HE2 0.03 -0.03 -0.17 -0.04 6.85 6.64 3cgbB1 GLN 271 HA -0.47 0.01 0.54 -0.75 4.36 3.68 3cgbB1 GLN 271 HB2 -0.06 -0.20 -0.04 -0.04 2.15 1.81 3cgbB1 GLN 271 HB3 -0.25 0.15 -0.04 -0.04 2.02 1.83 3cgbB1 GLN 271 HG2 -0.65 0.07 -0.03 -0.04 2.40 1.74 3cgbB1 GLN 271 HG3 0.05 0.06 -0.97 -0.04 2.39 1.48 3cgbB1 GLN 271 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.92 3cgbB1 GLN 271 HE22 0.12 0.11 -0.02 -0.04 7.69 7.85 3cgbB1 THR 272 H -0.20 0.54 0.35 -0.55 8.28 8.42 3cgbB1 THR 272 HA -0.08 0.32 0.72 -0.75 4.39 4.60 3cgbB1 THR 272 HB -0.06 -0.18 0.21 -0.04 4.32 4.25 3cgbB1 THR 272 HG23 -0.05 0.01 -0.18 -0.04 1.22 0.96 3cgbB1 ASN 273 H -0.06 0.07 0.19 -0.55 8.53 8.19 3cgbB1 ASN 273 HA -0.05 0.16 0.56 -0.75 4.76 4.68 3cgbB1 ASN 273 HB2 -0.03 0.01 0.16 -0.04 2.88 2.98 3cgbB1 ASN 273 HB3 -0.04 -0.01 0.13 -0.04 2.79 2.82 3cgbB1 ASN 273 HD21 -0.03 0.48 0.14 -0.04 7.03 7.57 3cgbB1 ASN 273 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.65 3cgbB1 VAL 274 H -0.05 0.03 -0.42 -0.55 8.24 7.25 3cgbB1 VAL 274 HA -0.01 0.11 0.70 -0.75 4.13 4.17 3cgbB1 VAL 274 HB -0.01 -0.06 0.05 -0.04 2.12 2.05 3cgbB1 VAL 274 HG13 0.04 0.04 -0.09 -0.04 0.97 0.91 3cgbB1 VAL 274 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 3cgbB1 GLN 275 H 0.00 0.11 0.15 -0.55 8.47 8.18 3cgbB1 GLN 275 HA -0.01 0.02 0.39 -0.75 4.36 4.00 3cgbB1 GLN 275 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 3cgbB1 GLN 275 HB3 0.03 -0.00 0.15 -0.04 2.02 2.15 3cgbB1 GLN 275 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.37 3cgbB1 GLN 275 HG3 0.05 0.11 -0.27 -0.04 2.39 2.24 3cgbB1 GLN 275 HE21 0.03 0.00 0.03 -0.04 6.97 7.00 3cgbB1 GLN 275 HE22 0.05 0.08 0.01 -0.04 7.69 7.79 3cgbB1 ASP 276 H 0.01 0.11 0.19 -0.55 8.40 8.16 3cgbB1 ASP 276 HA 0.21 0.03 0.37 -0.75 4.63 4.49 3cgbB1 ASP 276 HB2 0.20 0.12 0.03 -0.04 2.71 3.02 3cgbB1 ASP 276 HB3 0.25 0.10 0.40 -0.04 2.70 3.41 3cgbB1 VAL 277 H -0.03 0.46 -0.29 -0.55 8.24 7.83 3cgbB1 VAL 277 HA 0.07 0.20 1.06 -0.75 4.13 4.70 3cgbB1 VAL 277 HB -0.02 -0.04 0.07 -0.04 2.12 2.08 3cgbB1 VAL 277 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 3cgbB1 VAL 277 HG23 0.06 0.04 -0.16 -0.04 0.95 0.85 3cgbB1 TYR 278 H 0.22 0.67 0.39 -0.55 8.29 9.01 3cgbB1 TYR 278 HA 0.00 0.06 0.93 -0.75 4.56 4.80 3cgbB1 TYR 278 HB2 -0.00 -0.00 0.09 -0.04 3.06 3.10 3cgbB1 TYR 278 HB3 0.01 0.03 0.09 -0.04 2.98 3.07 3cgbB1 TYR 278 HD2 0.03 0.10 -0.05 -0.04 7.15 7.19 3cgbB1 TYR 278 HE2 0.06 0.01 -0.00 -0.04 6.85 6.88 3cgbB1 ALA 279 H 0.09 0.41 0.18 -0.55 8.40 8.54 3cgbB1 ALA 279 HA 0.04 0.20 0.66 -0.75 4.34 4.49 3cgbB1 ALA 279 HB3 -0.00 -0.01 -0.09 -0.04 1.41 1.27 3cgbB1 ALA 280 H 0.02 0.41 0.22 -0.55 8.40 8.50 3cgbB1 ALA 280 HA -0.02 0.13 0.57 -0.75 4.34 4.26 3cgbB1 ALA 280 HB3 -0.02 0.03 -0.31 -0.04 1.41 1.07 3cgbB1 GLY 281 H 0.02 0.25 0.09 -0.55 8.43 8.25 3cgbB1 GLY 281 HA2 0.04 0.03 0.29 -0.51 4.01 3.85 3cgbB1 GLY 281 HA3 0.03 0.01 0.57 -0.51 4.01 4.11 3cgbB1 ASP 282 H 0.05 0.08 0.16 -0.55 8.40 8.15 3cgbB1 ASP 282 HA 0.18 0.12 0.29 -0.75 4.63 4.46 3cgbB1 ASP 282 HB2 0.06 -0.17 0.10 -0.04 2.71 2.67 3cgbB1 ASP 282 HB3 0.10 0.10 -0.06 -0.04 2.70 2.80 3cgbB1 CYS 283 H 0.08 -0.03 -0.34 -0.55 8.50 7.66 3cgbB1 CYS 283 HA 0.07 0.16 0.54 -0.75 4.58 4.61 3cgbB1 CYS 283 HB2 0.03 0.07 -0.01 -0.04 2.97 3.03 3cgbB1 CYS 283 HB3 0.06 -0.04 -0.01 -0.04 2.97 2.94 3cgbB1 ALA 284 H 0.06 0.40 -0.52 -0.55 8.40 7.80 3cgbB1 ALA 284 HA -0.06 0.15 0.80 -0.75 4.34 4.48 3cgbB1 ALA 284 HB3 -0.03 -0.01 -0.18 -0.04 1.41 1.15 3cgbB1 THR 285 H -0.07 0.54 0.07 -0.55 8.28 8.27 3cgbB1 THR 285 HA -0.16 0.14 0.70 -0.75 4.39 4.32 3cgbB1 THR 285 HB 0.16 0.00 -0.12 -0.04 4.32 4.32 3cgbB1 THR 285 HG23 -0.02 -0.01 -0.30 -0.04 1.22 0.86 3cgbB1 HIS 286 H 0.10 0.72 0.05 -0.55 8.41 8.73 3cgbB1 HIS 286 HA 0.14 0.19 0.78 -0.75 4.63 4.99 3cgbB1 HIS 286 HB2 0.09 -0.14 -0.09 -0.04 3.26 3.09 3cgbB1 HIS 286 HB3 0.14 -0.00 -0.07 -0.04 3.20 3.22 3cgbB1 HIS 286 HD2 -0.07 0.08 -0.27 -0.04 6.97 6.67 3cgbB1 HIS 286 HE1 -0.21 -0.07 -0.29 -0.04 7.75 7.13 3cgbB1 TYR 287 H 0.29 0.24 0.07 -0.55 8.29 8.34 3cgbB1 TYR 287 HA -0.39 0.09 0.49 -0.75 4.56 3.99 3cgbB1 TYR 287 HB2 -0.75 0.06 -0.01 -0.04 3.06 2.32 3cgbB1 TYR 287 HB3 0.00 -0.00 0.00 -0.04 2.98 2.94 3cgbB1 TYR 287 HD2 -0.20 -0.07 -0.35 -0.04 7.15 6.49 3cgbB1 TYR 287 HE2 -0.04 0.11 -0.19 -0.04 6.85 6.69 3cgbB1 HIS 288 H -0.62 0.54 0.31 -0.55 8.41 8.10 3cgbB1 HIS 288 HA -0.21 0.16 0.93 -0.75 4.63 4.75 3cgbB1 HIS 288 HB2 -0.14 0.05 0.10 -0.04 3.26 3.23 3cgbB1 HIS 288 HB3 -0.24 -0.15 0.21 -0.04 3.20 2.97 3cgbB1 HIS 288 HD2 -0.04 -0.02 -0.11 -0.04 6.97 6.75 3cgbB1 HIS 288 HE1 -0.07 0.10 -0.01 -0.04 7.75 7.72 3cgbB1 VAL 289 H -0.30 0.61 0.32 -0.55 8.24 8.32 3cgbB1 VAL 289 HA -0.13 0.14 0.30 -0.75 4.13 3.69 3cgbB1 VAL 289 HB -0.09 -0.10 0.09 -0.04 2.12 1.98 3cgbB1 VAL 289 HG13 -0.11 0.03 -0.03 -0.04 0.97 0.82 3cgbB1 VAL 289 HG23 -0.07 0.05 -0.07 -0.04 0.95 0.82 3cgbB1 ILE 290 H 0.35 -0.08 -0.14 -0.55 8.25 7.83 3cgbB1 ILE 290 HA 0.00 0.26 0.59 -0.75 4.18 4.29 3cgbB1 ILE 290 HB 0.11 -0.12 0.06 -0.04 1.89 1.89 3cgbB1 ILE 290 HG12 0.07 -0.14 0.06 -0.04 1.49 1.44 3cgbB1 ILE 290 HG13 0.06 0.06 0.09 -0.04 1.21 1.38 3cgbB1 ILE 290 HG23 -0.01 0.04 0.01 -0.04 0.93 0.93 3cgbB1 ILE 290 HD13 0.00 0.05 -0.08 -0.04 0.88 0.82 3cgbB1 LYS 291 H -0.13 -0.07 -0.04 -0.55 8.42 7.62 3cgbB1 LYS 291 HA -0.15 0.16 0.63 -0.75 4.32 4.20 3cgbB1 LYS 291 HB2 -0.34 -0.08 0.08 -0.04 1.87 1.49 3cgbB1 LYS 291 HB3 -0.18 0.04 -0.00 -0.04 1.79 1.60 3cgbB1 LYS 291 HG2 -0.30 0.07 -0.04 -0.04 1.46 1.15 3cgbB1 LYS 291 HG3 -0.86 -0.06 -0.04 -0.04 1.46 0.45 3cgbB1 LYS 291 HD2 -0.48 -0.05 -0.05 -0.04 1.69 1.07 3cgbB1 LYS 291 HD3 -0.21 0.03 -0.06 -0.04 1.68 1.40 3cgbB1 LYS 291 HE2 -0.25 -0.00 -0.07 -0.04 2.99 2.63 3cgbB1 LYS 291 HE3 -0.45 0.01 -0.08 -0.04 2.99 2.42 3cgbB1 GLU 292 H -0.20 0.52 -0.19 -0.55 8.60 8.18 3cgbB1 GLU 292 HA -0.20 0.08 0.25 -0.75 4.29 3.67 3cgbB1 GLU 292 HB2 0.02 0.16 0.06 -0.04 2.09 2.29 3cgbB1 GLU 292 HB3 0.10 -0.08 0.17 -0.04 1.99 2.13 3cgbB1 GLU 292 HG2 0.02 0.13 -0.05 -0.04 2.34 2.40 3cgbB1 GLU 292 HG3 -0.02 0.10 -0.48 -0.04 2.34 1.90 3cgbB1 ILE 293 H -0.16 0.05 -0.16 -0.55 8.25 7.43 3cgbB1 ILE 293 HA 0.15 0.15 0.66 -0.75 4.18 4.38 3cgbB1 ILE 293 HB -0.02 0.12 -0.29 -0.04 1.89 1.66 3cgbB1 ILE 293 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.42 3cgbB1 ILE 293 HG13 0.08 -0.09 0.06 -0.04 1.21 1.23 3cgbB1 ILE 293 HG23 0.00 -0.02 -0.32 -0.04 0.93 0.55 3cgbB1 ILE 293 HD13 0.06 0.10 -0.03 -0.04 0.88 0.97 3cgbB1 HIS 294 H 0.28 0.20 0.06 -0.55 8.41 8.40 3cgbB1 HIS 294 HA 0.16 0.05 0.57 -0.75 4.63 4.66 3cgbB1 HIS 294 HB2 0.08 -0.00 0.12 -0.04 3.26 3.42 3cgbB1 HIS 294 HB3 0.07 -0.02 -0.09 -0.04 3.20 3.12 3cgbB1 HIS 294 HD2 0.10 -0.06 -0.23 -0.04 6.97 6.74 3cgbB1 HIS 294 HE1 0.04 0.00 -0.06 -0.04 7.75 7.70 3cgbB1 ASP 295 H 0.11 0.65 0.20 -0.55 8.40 8.81 3cgbB1 ASP 295 HA 0.11 0.12 0.47 -0.75 4.63 4.58 3cgbB1 ASP 295 HB2 0.12 0.03 0.02 -0.04 2.71 2.83 3cgbB1 ASP 295 HB3 0.19 -0.01 -0.03 -0.04 2.70 2.81 3cgbB1 HIS 296 H 0.18 0.25 0.02 -0.55 8.41 8.32 3cgbB1 HIS 296 HA 0.13 0.14 0.59 -0.75 4.63 4.74 3cgbB1 HIS 296 HB2 0.02 0.02 -0.10 -0.04 3.26 3.16 3cgbB1 HIS 296 HB3 0.06 -0.02 0.14 -0.04 3.20 3.34 3cgbB1 HIS 296 HD2 -0.25 0.38 0.01 -0.04 6.97 7.07 3cgbB1 HIS 296 HE1 0.05 -0.08 -0.11 -0.04 7.75 7.56 3cgbB1 ILE 297 H 0.56 0.19 -0.15 -0.55 8.25 8.30 3cgbB1 ILE 297 HA -0.06 0.24 0.76 -0.75 4.18 4.37 3cgbB1 ILE 297 HB -0.06 -0.08 0.12 -0.04 1.89 1.83 3cgbB1 ILE 297 HG12 0.04 0.15 -0.10 -0.04 1.49 1.55 3cgbB1 ILE 297 HG13 0.12 -0.14 -0.43 -0.04 1.21 0.71 3cgbB1 ILE 297 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 3cgbB1 ILE 297 HD13 0.09 -0.00 -0.06 -0.04 0.88 0.86 3cgbB1 PRO 298 HA -0.14 0.04 0.38 -0.51 4.44 4.20 3cgbB1 PRO 298 HB2 -0.04 -0.07 0.03 -0.04 2.28 2.16 3cgbB1 PRO 298 HB3 -0.10 0.13 0.07 -0.04 2.02 2.08 3cgbB1 PRO 298 HG2 -0.07 -0.00 0.09 -0.04 2.03 2.00 3cgbB1 PRO 298 HG3 -0.13 0.09 -0.01 -0.04 2.03 1.94 3cgbB1 PRO 298 HD2 -0.14 0.13 0.05 -0.04 3.68 3.68 3cgbB1 PRO 298 HD3 -0.63 0.17 -0.27 -0.04 3.65 2.88 3cgbB1 ILE 299 H -0.18 0.27 0.32 -0.55 8.25 8.10 3cgbB1 ILE 299 HA -0.06 0.20 0.52 -0.75 4.18 4.08 3cgbB1 ILE 299 HB -0.06 -0.19 0.17 -0.04 1.89 1.76 3cgbB1 ILE 299 HG12 -0.13 0.24 -0.11 -0.04 1.49 1.44 3cgbB1 ILE 299 HG13 -0.13 -0.24 0.08 -0.04 1.21 0.88 3cgbB1 ILE 299 HG23 -0.06 0.07 0.02 -0.04 0.93 0.92 3cgbB1 ILE 299 HD13 -0.07 0.03 0.06 -0.04 0.88 0.85 3cgbB1 GLY 300 H -0.05 0.24 0.19 -0.55 8.43 8.27 3cgbB1 GLY 300 HA2 -0.05 0.02 0.35 -0.51 4.01 3.82 3cgbB1 GLY 300 HA3 -0.05 0.11 0.36 -0.51 4.01 3.92 3cgbB1 THR 301 H -0.05 0.10 -0.08 -0.55 8.28 7.70 3cgbB1 THR 301 HA -0.03 0.17 0.54 -0.75 4.39 4.32 3cgbB1 THR 301 HB -0.03 0.12 0.01 -0.04 4.32 4.38 3cgbB1 THR 301 HG23 -0.03 0.02 0.04 -0.04 1.22 1.21 3cgbB1 THR 302 H -0.07 0.07 -0.06 -0.55 8.28 7.68 3cgbB1 THR 302 HA 0.04 0.14 0.57 -0.75 4.39 4.38 3cgbB1 THR 302 HB -0.24 0.01 0.12 -0.04 4.32 4.17 3cgbB1 THR 302 HG23 -0.22 0.02 -0.08 -0.04 1.22 0.90 3cgbB1 ALA 303 H -0.07 0.32 -0.23 -0.55 8.40 7.88 3cgbB1 ALA 303 HA -0.03 -0.04 0.42 -0.75 4.34 3.93 3cgbB1 ALA 303 HB3 -0.04 -0.02 0.09 -0.04 1.41 1.40 3cgbB1 ASN 304 H -0.03 0.48 -0.10 -0.55 8.53 8.33 3cgbB1 ASN 304 HA -0.02 0.16 0.46 -0.75 4.76 4.60 3cgbB1 ASN 304 HB2 -0.02 0.06 0.23 -0.04 2.88 3.12 3cgbB1 ASN 304 HB3 -0.01 0.06 0.02 -0.04 2.79 2.82 3cgbB1 ASN 304 HD21 -0.02 -0.08 0.05 -0.04 7.03 6.94 3cgbB1 ASN 304 HD22 -0.02 0.17 0.08 -0.04 7.74 7.93 3cgbB1 LYS 305 H 0.01 0.51 -0.04 -0.55 8.42 8.34 3cgbB1 LYS 305 HA 0.04 0.09 0.46 -0.75 4.32 4.16 3cgbB1 LYS 305 HB2 0.17 -0.02 0.15 -0.04 1.87 2.13 3cgbB1 LYS 305 HB3 0.21 0.01 0.04 -0.04 1.79 2.01 3cgbB1 LYS 305 HG2 0.04 0.02 0.04 -0.04 1.46 1.51 3cgbB1 LYS 305 HG3 0.03 0.17 0.09 -0.04 1.46 1.71 3cgbB1 LYS 305 HD2 0.09 -0.07 -0.03 -0.04 1.69 1.64 3cgbB1 LYS 305 HD3 0.05 0.04 0.02 -0.04 1.68 1.75 3cgbB1 LYS 305 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 3cgbB1 LYS 305 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 3cgbB1 GLN 306 H -0.05 0.52 -0.12 -0.55 8.47 8.27 3cgbB1 GLN 306 HA -0.15 0.11 0.50 -0.75 4.36 4.07 3cgbB1 GLN 306 HB2 -0.11 -0.07 0.21 -0.04 2.15 2.13 3cgbB1 GLN 306 HB3 -0.15 0.01 0.10 -0.04 2.02 1.94 3cgbB1 GLN 306 HG2 -1.09 0.07 0.06 -0.04 2.40 1.39 3cgbB1 GLN 306 HG3 -0.56 0.03 0.07 -0.04 2.39 1.88 3cgbB1 GLN 306 HE21 -0.03 0.44 0.07 -0.04 6.97 7.41 3cgbB1 GLN 306 HE22 -0.97 -0.06 0.04 -0.04 7.69 6.66 3cgbB1 GLY 307 H -0.03 0.46 -0.13 -0.55 8.43 8.18 3cgbB1 GLY 307 HA2 -0.03 -0.03 0.38 -0.51 4.01 3.82 3cgbB1 GLY 307 HA3 -0.03 0.16 0.37 -0.51 4.01 4.00 3cgbB1 ARG 308 H -0.01 0.52 -0.14 -0.55 8.46 8.28 3cgbB1 ARG 308 HA -0.03 0.23 0.44 -0.75 4.34 4.22 3cgbB1 ARG 308 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 3cgbB1 ARG 308 HB3 0.01 0.04 0.14 -0.04 1.80 1.95 3cgbB1 ARG 308 HG2 0.01 -0.00 -0.19 -0.04 1.67 1.45 3cgbB1 ARG 308 HG3 -0.01 0.05 0.01 -0.04 1.67 1.68 3cgbB1 ARG 308 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 3cgbB1 ARG 308 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.10 3cgbB1 LEU 309 H 0.03 0.42 -0.16 -0.55 8.37 8.12 3cgbB1 LEU 309 HA 0.06 0.04 0.46 -0.75 4.35 4.15 3cgbB1 LEU 309 HB2 0.06 -0.01 0.19 -0.04 1.64 1.85 3cgbB1 LEU 309 HB3 0.13 0.06 0.05 -0.04 1.64 1.84 3cgbB1 LEU 309 HG 0.12 0.11 0.10 -0.04 1.64 1.93 3cgbB1 LEU 309 HD13 0.33 -0.04 -0.07 -0.04 0.93 1.11 3cgbB1 LEU 309 HD23 0.11 0.02 -0.08 -0.04 0.89 0.90 3cgbB1 ALA 310 H 0.00 0.45 -0.24 -0.55 8.40 8.07 3cgbB1 ALA 310 HA 0.07 0.09 0.37 -0.75 4.34 4.11 3cgbB1 ALA 310 HB3 0.01 -0.01 0.00 -0.04 1.41 1.36 3cgbB1 GLY 311 H -0.06 0.45 -0.20 -0.55 8.43 8.07 3cgbB1 GLY 311 HA2 -0.17 -0.04 0.37 -0.51 4.01 3.66 3cgbB1 GLY 311 HA3 -0.11 0.13 0.36 -0.51 4.01 3.88 3cgbB1 LEU 312 H -0.04 0.45 -0.11 -0.55 8.37 8.13 3cgbB1 LEU 312 HA -0.04 -0.02 0.33 -0.75 4.35 3.87 3cgbB1 LEU 312 HB2 0.02 0.04 0.16 -0.04 1.64 1.81 3cgbB1 LEU 312 HB3 0.01 0.11 0.01 -0.04 1.64 1.73 3cgbB1 LEU 312 HG -0.02 0.08 0.04 -0.04 1.64 1.70 3cgbB1 LEU 312 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.78 3cgbB1 LEU 312 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 3cgbB1 ASN 313 H 0.01 0.61 -0.24 -0.55 8.53 8.37 3cgbB1 ASN 313 HA 0.04 -0.10 0.08 -0.75 4.76 4.02 3cgbB1 ASN 313 HB2 0.15 0.18 0.20 -0.04 2.88 3.36 3cgbB1 ASN 313 HB3 0.27 -0.08 0.15 -0.04 2.79 3.08 3cgbB1 ASN 313 HD21 0.26 0.47 0.23 -0.04 7.03 7.96 3cgbB1 ASN 313 HD22 0.17 0.17 0.04 -0.04 7.74 8.08 3cgbB1 LEU 315 HA 0.09 -0.12 0.25 -0.75 4.35 3.82 3cgbB1 LEU 315 HB2 -0.03 0.11 0.03 -0.04 1.64 1.71 3cgbB1 LEU 315 HB3 -0.00 -0.09 0.08 -0.04 1.64 1.59 3cgbB1 LEU 315 HG -0.18 0.11 0.05 -0.04 1.64 1.58 3cgbB1 LEU 315 HD13 -0.09 -0.02 -0.19 -0.04 0.93 0.59 3cgbB1 LEU 315 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 3cgbB1 ASP 316 H 0.02 0.56 -0.46 -0.55 8.40 7.97 3cgbB1 ASP 316 HA 0.01 0.04 0.30 -0.75 4.63 4.22 3cgbB1 ASP 316 HB2 0.02 0.17 0.11 -0.04 2.71 2.97 3cgbB1 ASP 316 HB3 0.00 -0.15 0.26 -0.04 2.70 2.78 3cgbB1 LYS 317 H -0.00 0.71 -0.43 -0.55 8.42 8.14 3cgbB1 LYS 317 HA -0.00 0.02 0.69 -0.75 4.32 4.28 3cgbB1 LYS 317 HB2 -0.00 0.13 0.09 -0.04 1.87 2.05 3cgbB1 LYS 317 HB3 0.00 -0.10 0.01 -0.04 1.79 1.66 3cgbB1 LYS 317 HG2 0.00 -0.09 -0.02 -0.04 1.46 1.30 3cgbB1 LYS 317 HG3 -0.00 0.12 -0.24 -0.04 1.46 1.30 3cgbB1 LYS 317 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.66 3cgbB1 LYS 317 HD3 -0.02 0.07 -0.02 -0.04 1.68 1.68 3cgbB1 LYS 317 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3cgbB1 LYS 317 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3cgbB1 ARG 318 H -0.03 0.19 -0.17 -0.55 8.46 7.90 3cgbB1 ARG 318 HA -0.07 0.03 0.01 -0.75 4.34 3.56 3cgbB1 ARG 318 HB2 -0.12 0.07 0.02 -0.04 1.90 1.82 3cgbB1 ARG 318 HB3 -0.08 -0.04 0.06 -0.04 1.80 1.71 3cgbB1 ARG 318 HG2 -0.32 -0.04 -0.06 -0.04 1.67 1.21 3cgbB1 ARG 318 HG3 -0.35 -0.05 -0.22 -0.04 1.67 1.00 3cgbB1 ARG 318 HD2 -2.00 -0.08 -0.10 -0.04 3.22 1.01 3cgbB1 ARG 318 HD3 -0.50 0.06 -0.06 -0.04 3.22 2.68 3cgbB1 ARG 319 H 0.16 0.25 0.06 -0.55 8.46 8.38 3cgbB1 ARG 319 HA 0.15 0.01 0.64 -0.75 4.34 4.38 3cgbB1 ARG 319 HB2 0.07 0.13 -0.26 -0.04 1.90 1.80 3cgbB1 ARG 319 HB3 0.11 0.01 0.02 -0.04 1.80 1.91 3cgbB1 ARG 319 HG2 0.11 0.09 -0.21 -0.04 1.67 1.62 3cgbB1 ARG 319 HG3 0.09 -0.06 0.05 -0.04 1.67 1.71 3cgbB1 ARG 319 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.17 3cgbB1 ARG 319 HD3 0.06 0.02 -0.07 -0.04 3.22 3.20 3cgbB1 ALA 320 H 0.20 0.09 0.08 -0.55 8.40 8.22 3cgbB1 ALA 320 HA 0.05 0.24 0.48 -0.75 4.34 4.35 3cgbB1 ALA 320 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.35 3cgbB1 PHE 321 H 0.16 0.65 0.37 -0.55 8.34 8.97 3cgbB1 PHE 321 HA 0.05 0.03 0.64 -0.75 4.62 4.59 3cgbB1 PHE 321 HB2 0.05 0.11 0.16 -0.04 3.15 3.43 3cgbB1 PHE 321 HB3 0.01 0.03 0.20 -0.04 3.06 3.27 3cgbB1 PHE 321 HD2 0.06 0.07 -0.03 -0.04 7.28 7.35 3cgbB1 PHE 321 HE2 0.06 -0.06 -0.02 -0.04 7.38 7.33 3cgbB1 PHE 321 HZ 0.01 -0.09 -0.17 -0.04 7.32 7.03 3cgbB1 LYS 322 H -0.25 0.14 0.17 -0.55 8.42 7.92 3cgbB1 LYS 322 HA -0.12 0.13 0.31 -0.75 4.32 3.88 3cgbB1 LYS 322 HB2 0.04 -0.03 0.09 -0.04 1.87 1.94 3cgbB1 LYS 322 HB3 0.05 0.03 0.05 -0.04 1.79 1.88 3cgbB1 LYS 322 HG2 0.04 0.07 0.03 -0.04 1.46 1.56 3cgbB1 LYS 322 HG3 0.18 -0.00 0.01 -0.04 1.46 1.61 3cgbB1 LYS 322 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 3cgbB1 LYS 322 HD3 -0.04 0.01 -0.20 -0.04 1.68 1.40 3cgbB1 LYS 322 HE2 0.04 0.09 -0.04 -0.04 2.99 3.04 3cgbB1 LYS 322 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 3cgbB1 GLY 323 H -1.55 -0.02 -0.13 -0.55 8.43 6.19 3cgbB1 GLY 323 HA2 -0.37 0.03 0.23 -0.51 4.01 3.39 3cgbB1 GLY 323 HA3 -0.11 0.22 0.78 -0.51 4.01 4.39 3cgbB1 THR 324 H -0.10 0.73 0.37 -0.55 8.28 8.74 3cgbB1 THR 324 HA -0.08 0.15 0.88 -0.75 4.39 4.58 3cgbB1 THR 324 HB 0.06 0.03 0.06 -0.04 4.32 4.43 3cgbB1 THR 324 HG23 -0.10 0.08 -0.15 -0.04 1.22 1.01 3cgbB1 LEU 325 H -0.15 0.09 0.24 -0.55 8.37 8.01 3cgbB1 LEU 325 HA -0.38 0.21 1.00 -0.75 4.35 4.42 3cgbB1 LEU 325 HB2 -0.07 -0.08 0.10 -0.04 1.64 1.54 3cgbB1 LEU 325 HB3 -0.06 0.01 0.17 -0.04 1.64 1.72 3cgbB1 LEU 325 HG -0.02 -0.03 -0.11 -0.04 1.64 1.45 3cgbB1 LEU 325 HD13 0.04 0.02 0.04 -0.04 0.93 1.00 3cgbB1 LEU 325 HD23 0.00 0.03 -0.10 -0.04 0.89 0.79 3cgbB1 GLY 326 H -0.18 0.01 0.12 -0.55 8.43 7.83 3cgbB1 GLY 326 HA2 -0.06 0.02 0.29 -0.51 4.01 3.75 3cgbB1 GLY 326 HA3 0.01 0.21 0.56 -0.51 4.01 4.29 3cgbB1 THR 327 H -0.08 -0.15 -0.03 -0.55 8.28 7.47 3cgbB1 THR 327 HA -0.04 0.32 0.64 -0.75 4.39 4.55 3cgbB1 THR 327 HB -0.05 -0.11 0.11 -0.04 4.32 4.23 3cgbB1 THR 327 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 3cgbB1 GLY 328 H -0.03 0.68 0.45 -0.55 8.43 8.98 3cgbB1 GLY 328 HA2 -0.02 -0.01 0.63 -0.51 4.01 4.10 3cgbB1 GLY 328 HA3 -0.03 0.03 0.36 -0.51 4.01 3.86 3cgbB1 ILE 329 H 0.01 0.18 0.19 -0.55 8.25 8.08 3cgbB1 ILE 329 HA 0.07 0.41 0.97 -0.75 4.18 4.88 3cgbB1 ILE 329 HB 0.02 -0.00 -0.10 -0.04 1.89 1.77 3cgbB1 ILE 329 HG12 0.03 -0.01 -0.21 -0.04 1.49 1.26 3cgbB1 ILE 329 HG13 0.05 0.11 -0.07 -0.04 1.21 1.26 3cgbB1 ILE 329 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 3cgbB1 ILE 329 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 3cgbB1 ILE 330 H 0.08 0.55 0.29 -0.55 8.25 8.62 3cgbB1 ILE 330 HA 0.07 0.13 0.87 -0.75 4.18 4.49 3cgbB1 ILE 330 HB 0.07 -0.03 0.02 -0.04 1.89 1.91 3cgbB1 ILE 330 HG12 0.04 -0.02 -0.05 -0.04 1.49 1.41 3cgbB1 ILE 330 HG13 0.06 -0.08 -0.66 -0.04 1.21 0.50 3cgbB1 ILE 330 HG23 0.05 0.03 -0.26 -0.04 0.93 0.71 3cgbB1 ILE 330 HD13 0.09 -0.00 -0.17 -0.04 0.88 0.75 3cgbB1 LYS 331 H 0.11 0.14 0.11 -0.55 8.42 8.22 3cgbB1 LYS 331 HA 0.07 0.21 0.97 -0.75 4.32 4.82 3cgbB1 LYS 331 HB2 0.05 -0.07 0.10 -0.04 1.87 1.91 3cgbB1 LYS 331 HB3 0.15 -0.02 0.14 -0.04 1.79 2.02 3cgbB1 LYS 331 HG2 0.05 0.04 -0.19 -0.04 1.46 1.31 3cgbB1 LYS 331 HG3 0.02 0.07 -0.02 -0.04 1.46 1.49 3cgbB1 LYS 331 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 3cgbB1 LYS 331 HD3 0.10 -0.02 -0.03 -0.04 1.68 1.68 3cgbB1 LYS 331 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 3cgbB1 LYS 331 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 3cgbB1 PHE 332 H 0.12 0.75 0.09 -0.55 8.34 8.75 3cgbB1 PHE 332 HA -0.02 0.25 0.50 -0.75 4.62 4.59 3cgbB1 PHE 332 HB2 -0.02 -0.04 -0.27 -0.04 3.15 2.77 3cgbB1 PHE 332 HB3 -0.04 -0.05 -0.05 -0.04 3.06 2.88 3cgbB1 PHE 332 HD2 -0.04 0.05 -0.02 -0.04 7.28 7.24 3cgbB1 PHE 332 HE2 -0.01 0.05 -0.04 -0.04 7.38 7.33 3cgbB1 PHE 332 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 3cgbB1 ASN 334 HA -0.04 -0.05 0.19 -0.75 4.76 4.10 3cgbB1 ASN 334 HB2 0.05 -0.02 0.07 -0.04 2.88 2.94 3cgbB1 ASN 334 HB3 0.02 -0.05 0.10 -0.04 2.79 2.82 3cgbB1 ASN 334 HD21 0.04 0.02 0.05 -0.04 7.03 7.10 3cgbB1 ASN 334 HD22 -0.01 -0.02 0.09 -0.04 7.74 7.76 3cgbB1 LEU 335 H -0.06 0.62 -0.43 -0.55 8.37 7.95 3cgbB1 LEU 335 HA 0.02 0.14 0.60 -0.75 4.35 4.37 3cgbB1 LEU 335 HB2 0.09 0.12 0.10 -0.04 1.64 1.91 3cgbB1 LEU 335 HB3 0.06 -0.06 -0.05 -0.04 1.64 1.54 3cgbB1 LEU 335 HG 0.06 0.06 -0.01 -0.04 1.64 1.71 3cgbB1 LEU 335 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.90 3cgbB1 LEU 335 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 3cgbB1 THR 336 H 0.03 0.78 0.43 -0.55 8.28 8.96 3cgbB1 THR 336 HA 0.05 0.21 0.92 -0.75 4.39 4.81 3cgbB1 THR 336 HB 0.02 -0.04 0.07 -0.04 4.32 4.33 3cgbB1 THR 336 HG23 0.03 -0.05 -0.19 -0.04 1.22 0.96 3cgbB1 LEU 337 H 0.06 0.65 0.29 -0.55 8.37 8.82 3cgbB1 LEU 337 HA 0.01 0.23 1.10 -0.75 4.35 4.93 3cgbB1 LEU 337 HB2 0.04 -0.09 0.10 -0.04 1.64 1.65 3cgbB1 LEU 337 HB3 -0.31 0.00 -0.00 -0.04 1.64 1.30 3cgbB1 LEU 337 HG 0.05 0.07 -0.24 -0.04 1.64 1.48 3cgbB1 LEU 337 HD13 -0.15 -0.01 -0.12 -0.04 0.93 0.61 3cgbB1 LEU 337 HD23 -0.06 0.04 -0.23 -0.04 0.89 0.60 3cgbB1 ALA 338 H 0.15 0.74 0.39 -0.55 8.40 9.14 3cgbB1 ALA 338 HA 0.13 0.34 1.22 -0.75 4.34 5.27 3cgbB1 ALA 338 HB3 0.06 -0.03 -0.04 -0.04 1.41 1.36 3cgbB1 ARG 339 H 0.01 0.57 0.44 -0.55 8.46 8.93 3cgbB1 ARG 339 HA -0.01 0.22 0.87 -0.75 4.34 4.67 3cgbB1 ARG 339 HB2 -0.23 0.10 0.11 -0.04 1.90 1.84 3cgbB1 ARG 339 HB3 -0.40 -0.03 0.01 -0.04 1.80 1.34 3cgbB1 ARG 339 HG2 -0.76 -0.07 -0.14 -0.04 1.67 0.66 3cgbB1 ARG 339 HG3 -0.16 -0.02 0.09 -0.04 1.67 1.53 3cgbB1 ARG 339 HD2 -0.18 -0.12 -0.03 -0.04 3.22 2.84 3cgbB1 ARG 339 HD3 -0.13 0.11 -0.16 -0.04 3.22 3.00 3cgbB1 THR 340 H -0.03 0.65 0.36 -0.55 8.28 8.70 3cgbB1 THR 340 HA -0.04 0.11 0.30 -0.75 4.39 4.01 3cgbB1 THR 340 HB -0.02 -0.01 -0.18 -0.04 4.32 4.07 3cgbB1 THR 340 HG23 0.00 0.01 -0.22 -0.04 1.22 0.98 3cgbB1 GLY 341 H -0.01 0.48 0.17 -0.55 8.43 8.53 3cgbB1 GLY 341 HA2 0.11 -0.01 0.45 -0.51 4.01 4.05 3cgbB1 GLY 341 HA3 0.02 0.12 0.64 -0.51 4.01 4.29 3cgbB1 LEU 342 H -0.02 0.67 0.34 -0.55 8.37 8.82 3cgbB1 LEU 342 HA -0.08 0.03 0.60 -0.75 4.35 4.15 3cgbB1 LEU 342 HB2 -0.12 -0.02 -0.06 -0.04 1.64 1.39 3cgbB1 LEU 342 HB3 -0.16 -0.06 -0.03 -0.04 1.64 1.34 3cgbB1 LEU 342 HG -0.06 0.13 0.03 -0.04 1.64 1.70 3cgbB1 LEU 342 HD13 -0.11 0.01 -0.14 -0.04 0.93 0.66 3cgbB1 LEU 342 HD23 -0.21 -0.02 -0.20 -0.04 0.89 0.41 3cgbB1 ASN 343 H -0.11 0.10 0.11 -0.55 8.53 8.09 3cgbB1 ASN 343 HA -0.10 0.22 0.65 -0.75 4.76 4.78 3cgbB1 ASN 343 HB2 -0.06 -0.21 0.08 -0.04 2.88 2.64 3cgbB1 ASN 343 HB3 -0.10 0.22 -0.02 -0.04 2.79 2.85 3cgbB1 ASN 343 HD21 -0.06 0.19 -0.46 -0.04 7.03 6.66 3cgbB1 ASN 343 HD22 -0.11 0.21 -0.58 -0.04 7.74 7.22 3cgbB1 GLU 344 H -0.09 0.13 0.07 -0.55 8.60 8.17 3cgbB1 GLU 344 HA -0.46 0.15 0.28 -0.75 4.29 3.50 3cgbB1 GLU 344 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 3cgbB1 GLU 344 HB3 0.04 0.08 0.01 -0.04 1.99 2.08 3cgbB1 GLU 344 HG2 -0.10 0.07 -0.08 -0.04 2.34 2.19 3cgbB1 GLU 344 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 3cgbB1 LYS 345 H -0.06 0.11 -0.14 -0.55 8.42 7.78 3cgbB1 LYS 345 HA -0.04 0.09 0.39 -0.75 4.32 4.01 3cgbB1 LYS 345 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.82 3cgbB1 LYS 345 HB3 -0.04 0.10 -0.01 -0.04 1.79 1.81 3cgbB1 LYS 345 HG2 -0.02 0.01 -0.23 -0.04 1.46 1.18 3cgbB1 LYS 345 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 3cgbB1 LYS 345 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 3cgbB1 LYS 345 HD3 0.01 -0.03 -0.45 -0.04 1.68 1.17 3cgbB1 LYS 345 HE2 0.03 0.10 -0.14 -0.04 2.99 2.93 3cgbB1 LYS 345 HE3 0.01 -0.03 -0.13 -0.04 2.99 2.79 3cgbB1 GLU 346 H -0.10 0.02 -0.34 -0.55 8.60 7.64 3cgbB1 GLU 346 HA -0.08 0.10 0.42 -0.75 4.29 3.98 3cgbB1 GLU 346 HB2 -0.13 -0.05 0.11 -0.04 2.09 1.98 3cgbB1 GLU 346 HB3 -0.13 0.05 -0.04 -0.04 1.99 1.83 3cgbB1 GLU 346 HG2 -0.07 0.04 -0.00 -0.04 2.34 2.26 3cgbB1 GLU 346 HG3 -0.07 -0.04 0.00 -0.04 2.34 2.19 3cgbB1 ALA 347 H -0.23 0.53 -0.08 -0.55 8.40 8.07 3cgbB1 ALA 347 HA -0.14 0.05 0.45 -0.75 4.34 3.96 3cgbB1 ALA 347 HB3 -0.50 0.02 -0.03 -0.04 1.41 0.86 3cgbB1 LYS 348 H -0.13 0.57 -0.17 -0.55 8.42 8.14 3cgbB1 LYS 348 HA -0.03 0.05 0.52 -0.75 4.32 4.10 3cgbB1 LYS 348 HB2 -0.05 0.09 0.16 -0.04 1.87 2.04 3cgbB1 LYS 348 HB3 -0.07 -0.03 -0.03 -0.04 1.79 1.62 3cgbB1 LYS 348 HG2 0.09 -0.02 0.03 -0.04 1.46 1.52 3cgbB1 LYS 348 HG3 0.18 0.02 0.06 -0.04 1.46 1.68 3cgbB1 LYS 348 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 3cgbB1 LYS 348 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 3cgbB1 LYS 348 HE2 0.07 0.01 -0.02 -0.04 2.99 3.00 3cgbB1 LYS 348 HE3 0.21 -0.02 -0.04 -0.04 2.99 3.11 3cgbB1 GLY 349 H -0.09 0.51 -0.14 -0.55 8.43 8.16 3cgbB1 GLY 349 HA2 -0.10 -0.00 0.39 -0.51 4.01 3.79 3cgbB1 GLY 349 HA3 -0.06 0.01 0.32 -0.51 4.01 3.77 3cgbB1 LEU 350 H -0.08 0.30 -0.43 -0.55 8.37 7.62 3cgbB1 LEU 350 HA 0.04 0.10 0.66 -0.75 4.35 4.39 3cgbB1 LEU 350 HB2 -0.06 0.07 0.12 -0.04 1.64 1.74 3cgbB1 LEU 350 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 3cgbB1 LEU 350 HG -0.05 -0.04 -0.06 -0.04 1.64 1.45 3cgbB1 LEU 350 HD13 -0.12 -0.00 -0.06 -0.04 0.93 0.70 3cgbB1 LEU 350 HD23 -0.03 0.01 0.05 -0.04 0.89 0.87 3cgbB1 HIS 351 H -0.18 0.37 -0.36 -0.55 8.41 7.69 3cgbB1 HIS 351 HA 0.03 0.01 0.28 -0.75 4.63 4.20 3cgbB1 HIS 351 HB2 0.00 0.16 0.05 -0.04 3.26 3.43 3cgbB1 HIS 351 HB3 0.01 -0.09 0.22 -0.04 3.20 3.29 3cgbB1 HIS 351 HD2 -0.00 0.10 -0.25 -0.04 6.97 6.77 3cgbB1 HIS 351 HE1 0.00 -0.08 0.00 -0.04 7.75 7.63 3cgbB1 ILE 352 H 0.03 0.35 -0.15 -0.55 8.25 7.93 3cgbB1 ILE 352 HA 0.05 0.17 0.71 -0.75 4.18 4.35 3cgbB1 ILE 352 HB 0.01 -0.06 0.08 -0.04 1.89 1.87 3cgbB1 ILE 352 HG12 0.02 0.02 -0.02 -0.04 1.49 1.46 3cgbB1 ILE 352 HG13 0.02 0.09 -0.23 -0.04 1.21 1.05 3cgbB1 ILE 352 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.69 3cgbB1 ILE 352 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.77 3cgbB1 PRO 353 HA -0.00 0.06 0.43 -0.51 4.44 4.41 3cgbB1 PRO 353 HB2 -0.02 -0.08 0.07 -0.04 2.28 2.21 3cgbB1 PRO 353 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 3cgbB1 PRO 353 HG2 0.02 -0.14 0.22 -0.04 2.03 2.09 3cgbB1 PRO 353 HG3 0.02 0.06 0.14 -0.04 2.03 2.21 3cgbB1 PRO 353 HD2 0.04 0.08 0.28 -0.04 3.68 4.04 3cgbB1 PRO 353 HD3 0.04 0.31 0.25 -0.04 3.65 4.22 3cgbB1 TYR 354 H -0.26 0.25 0.26 -0.55 8.29 7.99 3cgbB1 TYR 354 HA -0.16 0.11 1.04 -0.75 4.56 4.80 3cgbB1 TYR 354 HB2 -0.14 0.02 -0.02 -0.04 3.06 2.88 3cgbB1 TYR 354 HB3 -0.08 0.05 -0.34 -0.04 2.98 2.57 3cgbB1 TYR 354 HD2 -0.09 0.25 -0.20 -0.04 7.15 7.07 3cgbB1 TYR 354 HE2 -0.06 -0.02 -0.13 -0.04 6.85 6.60 3cgbB1 LYS 355 H -0.48 0.67 0.34 -0.55 8.42 8.39 3cgbB1 LYS 355 HA -0.31 0.14 0.70 -0.75 4.32 4.09 3cgbB1 LYS 355 HB2 -1.03 0.00 -0.00 -0.04 1.87 0.80 3cgbB1 LYS 355 HB3 -0.21 0.02 0.17 -0.04 1.79 1.73 3cgbB1 LYS 355 HG2 -0.24 0.11 -0.01 -0.04 1.46 1.28 3cgbB1 LYS 355 HG3 -0.25 -0.04 -0.17 -0.04 1.46 0.96 3cgbB1 LYS 355 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 3cgbB1 LYS 355 HD3 -0.05 0.00 0.06 -0.04 1.68 1.65 3cgbB1 LYS 355 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 3cgbB1 LYS 355 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 3cgbB1 THR 356 H -0.04 0.22 0.22 -0.55 8.28 8.14 3cgbB1 THR 356 HA 0.11 0.37 1.17 -0.75 4.39 5.29 3cgbB1 THR 356 HB 0.10 0.06 0.08 -0.04 4.32 4.52 3cgbB1 THR 356 HG23 0.19 -0.02 -0.19 -0.04 1.22 1.17 3cgbB1 VAL 357 H 0.16 0.54 0.35 -0.55 8.24 8.74 3cgbB1 VAL 357 HA 0.11 0.00 0.65 -0.75 4.13 4.13 3cgbB1 VAL 357 HB 0.06 0.00 -0.05 -0.04 2.12 2.09 3cgbB1 VAL 357 HG13 0.13 0.05 -0.20 -0.04 0.97 0.91 3cgbB1 VAL 357 HG23 0.09 -0.00 -0.07 -0.04 0.95 0.92 3cgbB1 LYS 358 H 0.07 0.29 0.16 -0.55 8.42 8.39 3cgbB1 LYS 358 HA 0.08 0.36 1.20 -0.75 4.32 5.21 3cgbB1 LYS 358 HB2 0.09 -0.09 -0.05 -0.04 1.87 1.78 3cgbB1 LYS 358 HB3 0.09 0.01 0.03 -0.04 1.79 1.87 3cgbB1 LYS 358 HG2 0.12 0.13 0.02 -0.04 1.46 1.69 3cgbB1 LYS 358 HG3 0.12 -0.07 -0.05 -0.04 1.46 1.41 3cgbB1 LYS 358 HD2 0.14 -0.07 -0.08 -0.04 1.69 1.65 3cgbB1 LYS 358 HD3 0.12 -0.01 -0.09 -0.04 1.68 1.66 3cgbB1 LYS 358 HE2 0.21 0.04 -0.22 -0.04 2.99 2.98 3cgbB1 LYS 358 HE3 0.22 -0.03 -0.13 -0.04 2.99 3.01 3cgbB1 VAL 359 H 0.07 0.67 0.36 -0.55 8.24 8.79 3cgbB1 VAL 359 HA 0.05 0.14 0.87 -0.75 4.13 4.43 3cgbB1 VAL 359 HB 0.03 -0.00 0.09 -0.04 2.12 2.19 3cgbB1 VAL 359 HG13 -0.00 0.00 -0.21 -0.04 0.97 0.72 3cgbB1 VAL 359 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.66 3cgbB1 ASP 360 H 0.07 0.20 0.16 -0.55 8.40 8.29 3cgbB1 ASP 360 HA 0.06 0.15 0.98 -0.75 4.63 5.07 3cgbB1 ASP 360 HB2 0.11 -0.00 0.19 -0.04 2.71 2.96 3cgbB1 ASP 360 HB3 0.19 0.04 0.07 -0.04 2.70 2.95 3cgbB1 SER 361 H -0.21 0.59 0.27 -0.55 8.46 8.56 3cgbB1 SER 361 HA -0.05 0.14 0.76 -0.75 4.49 4.59 3cgbB1 SER 361 HB2 -0.03 -0.06 -0.27 -0.04 3.95 3.55 3cgbB1 SER 361 HB3 -0.08 0.11 0.01 -0.04 3.93 3.93 3cgbB1 THR 362 H -0.06 0.24 0.21 -0.55 8.28 8.12 3cgbB1 THR 362 HA -0.11 0.23 0.80 -0.75 4.39 4.55 3cgbB1 THR 362 HB -0.05 0.03 -0.04 -0.04 4.32 4.22 3cgbB1 THR 362 HG23 -0.05 -0.01 -0.27 -0.04 1.22 0.86 3cgbB1 ASN 363 H -0.06 0.43 0.12 -0.55 8.53 8.48 3cgbB1 ASN 363 HA -0.03 0.07 0.40 -0.75 4.76 4.44 3cgbB1 ASN 363 HB2 -0.02 -0.01 0.02 -0.04 2.88 2.82 3cgbB1 ASN 363 HB3 -0.05 0.06 0.04 -0.04 2.79 2.81 3cgbB1 ASN 363 HD21 -0.02 0.12 0.00 -0.04 7.03 7.10 3cgbB1 ASN 363 HD22 -0.02 -0.11 -0.17 -0.04 7.74 7.41 3cgbB1 ALA 365 HA -0.17 -0.16 0.29 -0.75 4.34 3.54 3cgbB1 ALA 365 HB3 -0.52 0.01 0.14 -0.04 1.41 0.99 3cgbB1 GLY 366 H -0.13 0.09 0.10 -0.55 8.43 7.95 3cgbB1 GLY 366 HA2 -0.04 0.09 0.30 -0.51 4.01 3.85 3cgbB1 GLY 366 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.78 3cgbB1 TYR 367 H -0.38 -0.01 -0.32 -0.55 8.29 7.02 3cgbB1 TYR 367 HA 0.03 0.13 0.53 -0.75 4.56 4.49 3cgbB1 TYR 367 HB2 0.03 0.01 0.06 -0.04 3.06 3.13 3cgbB1 TYR 367 HB3 0.04 -0.04 0.03 -0.04 2.98 2.97 3cgbB1 TYR 367 HD2 0.08 0.02 -0.24 -0.04 7.15 6.97 3cgbB1 TYR 367 HE2 0.12 -0.01 -0.02 -0.04 6.85 6.90 3cgbB1 TYR 368 H -0.15 0.33 -0.34 -0.55 8.29 7.58 3cgbB1 TYR 368 HA 0.08 0.05 0.53 -0.75 4.56 4.47 3cgbB1 TYR 368 HB2 -0.18 -0.14 0.03 -0.04 3.06 2.74 3cgbB1 TYR 368 HB3 -0.13 0.17 0.02 -0.04 2.98 3.00 3cgbB1 TYR 368 HD2 -0.01 0.00 -0.19 -0.04 7.15 6.91 3cgbB1 TYR 368 HE2 -0.06 -0.02 -0.05 -0.04 6.85 6.68 3cgbB1 PRO 369 HA -0.10 0.02 0.32 -0.51 4.44 4.17 3cgbB1 PRO 369 HB2 -0.17 0.03 -0.04 -0.04 2.28 2.06 3cgbB1 PRO 369 HB3 -0.17 0.00 0.10 -0.04 2.02 1.91 3cgbB1 PRO 369 HG2 -0.75 0.04 0.07 -0.04 2.03 1.34 3cgbB1 PRO 369 HG3 -0.42 0.01 0.07 -0.04 2.03 1.65 3cgbB1 PRO 369 HD2 -1.76 0.05 0.18 -0.04 3.68 2.10 3cgbB1 PRO 369 HD3 -0.39 0.15 0.21 -0.04 3.65 3.58 3cgbB1 ASN 370 H -0.03 0.09 0.16 -0.55 8.53 8.19 3cgbB1 ASN 370 HA -0.00 0.04 0.32 -0.75 4.76 4.36 3cgbB1 ASN 370 HB2 0.00 0.17 -0.11 -0.04 2.88 2.90 3cgbB1 ASN 370 HB3 0.01 -0.03 0.19 -0.04 2.79 2.91 3cgbB1 ASN 370 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.91 3cgbB1 ASN 370 HD22 -0.04 -0.03 -0.25 -0.04 7.74 7.38 3cgbB1 ALA 371 H 0.03 0.38 -0.28 -0.55 8.40 7.98 3cgbB1 ALA 371 HA 0.01 0.00 0.52 -0.75 4.34 4.11 3cgbB1 ALA 371 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.40 3cgbB1 LYS 372 H -0.03 0.05 0.18 -0.55 8.42 8.07 3cgbB1 LYS 372 HA -0.02 0.23 0.86 -0.75 4.32 4.63 3cgbB1 LYS 372 HB2 -0.03 -0.11 0.10 -0.04 1.87 1.79 3cgbB1 LYS 372 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 3cgbB1 LYS 372 HG2 -0.00 0.23 -0.49 -0.04 1.46 1.16 3cgbB1 LYS 372 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 3cgbB1 LYS 372 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 3cgbB1 LYS 372 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 3cgbB1 LYS 372 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 3cgbB1 LYS 372 HE3 -0.00 0.07 0.03 -0.04 2.99 3.05 3cgbB1 PRO 373 HA -0.19 0.24 0.61 -0.51 4.44 4.59 3cgbB1 PRO 373 HB2 -0.25 -0.03 0.03 -0.04 2.28 1.99 3cgbB1 PRO 373 HB3 -0.20 0.06 0.13 -0.04 2.02 1.97 3cgbB1 PRO 373 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 3cgbB1 PRO 373 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 3cgbB1 PRO 373 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 3cgbB1 PRO 373 HD3 -0.01 0.18 0.24 -0.04 3.65 4.03 3cgbB1 LEU 374 H -0.45 0.58 0.12 -0.55 8.37 8.07 3cgbB1 LEU 374 HA -0.30 0.18 0.80 -0.75 4.35 4.27 3cgbB1 LEU 374 HB2 -0.13 0.05 -0.35 -0.04 1.64 1.17 3cgbB1 LEU 374 HB3 -0.15 -0.07 -0.29 -0.04 1.64 1.09 3cgbB1 LEU 374 HG -0.09 0.01 -0.29 -0.04 1.64 1.23 3cgbB1 LEU 374 HD13 -0.05 0.03 -0.17 -0.04 0.93 0.69 3cgbB1 LEU 374 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 3cgbB1 TYR 375 H -0.18 0.74 0.35 -0.55 8.29 8.65 3cgbB1 TYR 375 HA -0.07 0.28 1.10 -0.75 4.56 5.11 3cgbB1 TYR 375 HB2 -0.45 -0.05 0.16 -0.04 3.06 2.68 3cgbB1 TYR 375 HB3 -0.21 -0.00 0.05 -0.04 2.98 2.77 3cgbB1 TYR 375 HD2 -0.25 0.07 -0.01 -0.04 7.15 6.92 3cgbB1 TYR 375 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.74 3cgbB1 LEU 376 H 0.08 0.56 0.38 -0.55 8.37 8.84 3cgbB1 LEU 376 HA 0.06 0.30 1.14 -0.75 4.35 5.08 3cgbB1 LEU 376 HB2 0.01 -0.03 -0.30 -0.04 1.64 1.28 3cgbB1 LEU 376 HB3 0.02 0.01 0.03 -0.04 1.64 1.66 3cgbB1 LEU 376 HG 0.03 0.06 -0.06 -0.04 1.64 1.63 3cgbB1 LEU 376 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.68 3cgbB1 LEU 376 HD23 0.03 0.01 -0.31 -0.04 0.89 0.58 3cgbB1 LYS 377 H 0.07 0.61 0.45 -0.55 8.42 9.00 3cgbB1 LYS 377 HA 0.08 0.36 1.19 -0.75 4.32 5.20 3cgbB1 LYS 377 HB2 0.11 -0.03 -0.07 -0.04 1.87 1.83 3cgbB1 LYS 377 HB3 0.09 -0.08 0.13 -0.04 1.79 1.88 3cgbB1 LYS 377 HG2 0.08 0.08 -0.13 -0.04 1.46 1.46 3cgbB1 LYS 377 HG3 0.09 -0.00 -0.07 -0.04 1.46 1.44 3cgbB1 LYS 377 HD2 0.10 -0.02 -0.07 -0.04 1.69 1.66 3cgbB1 LYS 377 HD3 0.08 -0.05 -0.08 -0.04 1.68 1.59 3cgbB1 LYS 377 HE2 0.07 0.04 -0.11 -0.04 2.99 2.95 3cgbB1 LYS 377 HE3 0.08 0.03 -0.09 -0.04 2.99 2.98 3cgbB1 LEU 378 H 0.09 0.56 0.42 -0.55 8.37 8.89 3cgbB1 LEU 378 HA 0.06 0.29 1.16 -0.75 4.35 5.10 3cgbB1 LEU 378 HB2 0.09 -0.06 0.06 -0.04 1.64 1.68 3cgbB1 LEU 378 HB3 0.07 0.11 0.15 -0.04 1.64 1.93 3cgbB1 LEU 378 HG 0.04 -0.08 -0.24 -0.04 1.64 1.32 3cgbB1 LEU 378 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.82 3cgbB1 LEU 378 HD23 0.03 0.05 -0.02 -0.04 0.89 0.91 3cgbB1 LEU 379 H 0.06 0.63 0.34 -0.55 8.37 8.85 3cgbB1 LEU 379 HA 0.10 0.30 1.03 -0.75 4.35 5.02 3cgbB1 LEU 379 HB2 -0.03 0.01 0.03 -0.04 1.64 1.61 3cgbB1 LEU 379 HB3 -0.06 0.03 -0.10 -0.04 1.64 1.46 3cgbB1 LEU 379 HG -0.01 0.02 -0.11 -0.04 1.64 1.50 3cgbB1 LEU 379 HD13 -0.02 -0.01 -0.29 -0.04 0.93 0.57 3cgbB1 LEU 379 HD23 -0.47 -0.01 -0.41 -0.04 0.89 -0.04 3cgbB1 TYR 380 H -0.12 0.62 0.32 -0.55 8.29 8.55 3cgbB1 TYR 380 HA 0.02 0.17 0.86 -0.75 4.56 4.85 3cgbB1 TYR 380 HB2 -0.02 0.15 -0.21 -0.04 3.06 2.94 3cgbB1 TYR 380 HB3 -0.02 -0.02 -0.28 -0.04 2.98 2.63 3cgbB1 TYR 380 HD2 -0.00 0.07 -0.33 -0.04 7.15 6.84 3cgbB1 TYR 380 HE2 0.01 0.04 -0.27 -0.04 6.85 6.58 3cgbB1 ARG 381 H 0.13 0.68 0.09 -0.55 8.46 8.80 3cgbB1 ARG 381 HA 0.03 0.30 0.64 -0.75 4.34 4.56 3cgbB1 ARG 381 HB2 0.08 -0.16 0.17 -0.04 1.90 1.95 3cgbB1 ARG 381 HB3 0.05 -0.19 0.08 -0.04 1.80 1.70 3cgbB1 ARG 381 HG2 0.04 0.11 0.02 -0.04 1.67 1.80 3cgbB1 ARG 381 HG3 0.05 0.11 0.00 -0.04 1.67 1.79 3cgbB1 ARG 381 HD2 0.03 0.11 0.01 -0.04 3.22 3.33 3cgbB1 ARG 381 HD3 0.04 -0.07 0.04 -0.04 3.22 3.18 3cgbB1 SER 382 H -0.03 0.50 0.08 -0.55 8.46 8.46 3cgbB1 SER 382 HA -0.02 0.06 0.37 -0.75 4.49 4.15 3cgbB1 SER 382 HB2 -0.02 -0.02 -0.03 -0.04 3.95 3.83 3cgbB1 SER 382 HB3 -0.03 0.03 -0.05 -0.04 3.93 3.83 3cgbB1 ASP 383 H 0.03 0.05 -0.16 -0.55 8.40 7.77 3cgbB1 ASP 383 HA 0.04 0.19 0.55 -0.75 4.63 4.65 3cgbB1 ASP 383 HB2 0.03 0.06 0.01 -0.04 2.71 2.76 3cgbB1 ASP 383 HB3 0.02 0.02 0.06 -0.04 2.70 2.75 3cgbB1 THR 384 H 0.05 0.01 0.03 -0.55 8.28 7.82 3cgbB1 THR 384 HA 0.05 0.20 0.39 -0.75 4.39 4.27 3cgbB1 THR 384 HB 0.04 0.09 0.12 -0.04 4.32 4.53 3cgbB1 THR 384 HG23 0.03 0.01 0.03 -0.04 1.22 1.24 3cgbB1 LYS 385 H 0.11 0.22 -0.37 -0.55 8.42 7.82 3cgbB1 LYS 385 HA 0.25 0.26 0.22 -0.75 4.32 4.30 3cgbB1 LYS 385 HB2 0.06 0.18 0.16 -0.04 1.87 2.23 3cgbB1 LYS 385 HB3 -0.05 -0.19 0.13 -0.04 1.79 1.65 3cgbB1 LYS 385 HG2 0.10 0.09 -0.48 -0.04 1.46 1.14 3cgbB1 LYS 385 HG3 0.15 -0.02 -0.11 -0.04 1.46 1.43 3cgbB1 LYS 385 HD2 0.15 -0.17 -0.09 -0.04 1.69 1.54 3cgbB1 LYS 385 HD3 0.24 0.20 -0.14 -0.04 1.68 1.94 3cgbB1 LYS 385 HE2 0.16 0.04 -0.05 -0.04 2.99 3.10 3cgbB1 LYS 385 HE3 0.18 -0.00 -0.00 -0.04 2.99 3.12 3cgbB1 GLN 386 H 0.07 -0.04 -0.42 -0.55 8.47 7.54 3cgbB1 GLN 386 HA 0.03 0.18 0.24 -0.75 4.36 4.06 3cgbB1 GLN 386 HB2 0.03 0.04 0.03 -0.04 2.15 2.21 3cgbB1 GLN 386 HB3 0.04 -0.15 0.03 -0.04 2.02 1.90 3cgbB1 GLN 386 HG2 0.02 0.20 -0.20 -0.04 2.40 2.38 3cgbB1 GLN 386 HG3 0.01 0.15 -0.03 -0.04 2.39 2.48 3cgbB1 GLN 386 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 3cgbB1 GLN 386 HE22 0.00 0.09 0.03 -0.04 7.69 7.77 3cgbB1 LEU 387 H 0.02 0.22 0.08 -0.55 8.37 8.14 3cgbB1 LEU 387 HA 0.09 0.04 0.74 -0.75 4.35 4.46 3cgbB1 LEU 387 HB2 0.01 0.01 0.01 -0.04 1.64 1.62 3cgbB1 LEU 387 HB3 0.02 0.06 -0.04 -0.04 1.64 1.65 3cgbB1 LEU 387 HG 0.03 -0.07 -0.12 -0.04 1.64 1.45 3cgbB1 LEU 387 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 3cgbB1 LEU 387 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 3cgbB1 LEU 388 H 0.07 0.70 0.47 -0.55 8.37 9.06 3cgbB1 LEU 388 HA 0.02 0.23 0.85 -0.75 4.35 4.69 3cgbB1 LEU 388 HB2 -0.00 -0.03 -0.25 -0.04 1.64 1.32 3cgbB1 LEU 388 HB3 -0.04 -0.08 -0.07 -0.04 1.64 1.41 3cgbB1 LEU 388 HG 0.05 0.06 -0.22 -0.04 1.64 1.49 3cgbB1 LEU 388 HD13 0.02 -0.02 -0.31 -0.04 0.93 0.58 3cgbB1 LEU 388 HD23 0.01 0.03 -0.12 -0.04 0.89 0.76 3cgbB1 GLY 389 H 0.03 0.36 0.38 -0.55 8.43 8.65 3cgbB1 GLY 389 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 3cgbB1 GLY 389 HA3 -0.02 0.23 0.58 -0.51 4.01 4.30 3cgbB1 GLY 390 H -0.00 0.60 0.35 -0.55 8.43 8.83 3cgbB1 GLY 390 HA2 0.03 0.25 0.84 -0.51 4.01 4.62 3cgbB1 GLY 390 HA3 0.03 -0.00 0.40 -0.51 4.01 3.92 3cgbB1 GLN 391 H 0.06 0.56 0.41 -0.55 8.47 8.95 3cgbB1 GLN 391 HA 0.09 0.25 0.98 -0.75 4.36 4.93 3cgbB1 GLN 391 HB2 0.13 -0.10 0.14 -0.04 2.15 2.27 3cgbB1 GLN 391 HB3 0.27 0.04 0.07 -0.04 2.02 2.36 3cgbB1 GLN 391 HG2 -0.05 0.09 0.12 -0.04 2.40 2.52 3cgbB1 GLN 391 HG3 -0.00 0.07 -0.34 -0.04 2.39 2.07 3cgbB1 GLN 391 HE21 0.02 -0.19 0.01 -0.04 6.97 6.77 3cgbB1 GLN 391 HE22 0.00 0.13 -0.12 -0.04 7.69 7.65 3cgbB1 VAL 392 H 0.14 0.73 0.35 -0.55 8.24 8.91 3cgbB1 VAL 392 HA 0.06 0.34 1.13 -0.75 4.13 4.90 3cgbB1 VAL 392 HB 0.04 -0.07 0.05 -0.04 2.12 2.10 3cgbB1 VAL 392 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 3cgbB1 VAL 392 HG23 0.04 -0.01 -0.29 -0.04 0.95 0.64 3cgbB1 ILE 393 H 0.02 0.71 0.39 -0.55 8.25 8.82 3cgbB1 ILE 393 HA 0.01 0.31 1.03 -0.75 4.18 4.77 3cgbB1 ILE 393 HB -0.12 -0.04 0.08 -0.04 1.89 1.77 3cgbB1 ILE 393 HG12 -0.11 0.04 0.13 -0.04 1.49 1.51 3cgbB1 ILE 393 HG13 -0.01 -0.04 -0.39 -0.04 1.21 0.74 3cgbB1 ILE 393 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 3cgbB1 ILE 393 HD13 -0.15 -0.02 -0.11 -0.04 0.88 0.57 3cgbB1 GLY 394 H 0.01 0.56 0.38 -0.55 8.43 8.84 3cgbB1 GLY 394 HA2 0.04 0.08 0.29 -0.51 4.01 3.90 3cgbB1 GLY 394 HA3 -0.04 0.15 0.69 -0.51 4.01 4.30 3cgbB1 GLU 395 H -0.01 0.27 0.22 -0.55 8.60 8.53 3cgbB1 GLU 395 HA 0.01 0.24 0.92 -0.75 4.29 4.70 3cgbB1 GLU 395 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.12 3cgbB1 GLU 395 HB3 0.00 0.06 0.11 -0.04 1.99 2.13 3cgbB1 GLU 395 HG2 0.02 0.25 -0.04 -0.04 2.34 2.53 3cgbB1 GLU 395 HG3 0.03 -0.16 -0.01 -0.04 2.34 2.15 3cgbB1 GLU 396 H -0.02 0.25 0.13 -0.55 8.60 8.41 3cgbB1 GLU 396 HA -0.00 0.13 0.74 -0.75 4.29 4.41 3cgbB1 GLU 396 HB2 -0.01 0.04 -0.05 -0.04 2.09 2.03 3cgbB1 GLU 396 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.06 3cgbB1 GLU 396 HG2 -0.01 -0.17 -0.34 -0.04 2.34 1.78 3cgbB1 GLU 396 HG3 -0.01 0.12 -0.04 -0.04 2.34 2.37 3cgbB1 GLY 397 H 0.00 0.17 0.13 -0.55 8.43 8.19 3cgbB1 GLY 397 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 3cgbB1 GLY 397 HA3 0.00 0.27 0.46 -0.51 4.01 4.23 3cgbB1 VAL 398 H 0.00 0.11 -0.49 -0.55 8.24 7.32 3cgbB1 VAL 398 HA 0.01 0.15 0.50 -0.75 4.13 4.04 3cgbB1 VAL 398 HB 0.01 -0.03 -0.12 -0.04 2.12 1.95 3cgbB1 VAL 398 HG13 0.03 0.02 -0.33 -0.04 0.97 0.65 3cgbB1 VAL 398 HG23 -0.00 0.05 -0.31 -0.04 0.95 0.65 3cgbB1 ASP 399 H 0.01 0.12 -0.10 -0.55 8.40 7.89 3cgbB1 ASP 399 HA 0.01 0.08 0.34 -0.75 4.63 4.31 3cgbB1 ASP 399 HB2 -0.00 0.06 -0.04 -0.04 2.71 2.69 3cgbB1 ASP 399 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 3cgbB1 LYS 400 H 0.00 0.05 -0.33 -0.55 8.42 7.58 3cgbB1 LYS 400 HA -0.00 0.08 0.42 -0.75 4.32 4.07 3cgbB1 LYS 400 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 3cgbB1 LYS 400 HB3 0.01 0.14 0.04 -0.04 1.79 1.94 3cgbB1 LYS 400 HG2 0.01 0.02 -0.23 -0.04 1.46 1.22 3cgbB1 LYS 400 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 3cgbB1 LYS 400 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 3cgbB1 LYS 400 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 3cgbB1 LYS 400 HE2 0.03 -0.03 0.08 -0.04 2.99 3.03 3cgbB1 LYS 400 HE3 0.02 -0.04 0.02 -0.04 2.99 2.96 3cgbB1 ARG 401 H 0.01 0.31 -0.31 -0.55 8.46 7.92 3cgbB1 ARG 401 HA 0.01 0.06 0.40 -0.75 4.34 4.06 3cgbB1 ARG 401 HB2 0.01 0.11 0.15 -0.04 1.90 2.13 3cgbB1 ARG 401 HB3 0.01 -0.04 -0.07 -0.04 1.80 1.66 3cgbB1 ARG 401 HG2 0.00 0.01 -0.00 -0.04 1.67 1.64 3cgbB1 ARG 401 HG3 0.01 -0.11 0.02 -0.04 1.67 1.55 3cgbB1 ARG 401 HD2 0.01 -0.11 -0.15 -0.04 3.22 2.93 3cgbB1 ARG 401 HD3 0.01 0.41 0.14 -0.04 3.22 3.74 3cgbB1 ILE 402 H 0.01 0.49 -0.15 -0.55 8.25 8.05 3cgbB1 ILE 402 HA 0.01 0.04 0.33 -0.75 4.18 3.82 3cgbB1 ILE 402 HB 0.02 0.05 -0.02 -0.04 1.89 1.90 3cgbB1 ILE 402 HG12 0.02 -0.02 -0.19 -0.04 1.49 1.26 3cgbB1 ILE 402 HG13 0.00 -0.02 -0.17 -0.04 1.21 0.98 3cgbB1 ILE 402 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 3cgbB1 ILE 402 HD13 0.03 0.01 -0.30 -0.04 0.88 0.57 3cgbB1 ASP 403 H -0.00 0.49 -0.30 -0.55 8.40 8.05 3cgbB1 ASP 403 HA -0.02 -0.02 0.50 -0.75 4.63 4.35 3cgbB1 ASP 403 HB2 -0.01 0.12 0.14 -0.04 2.71 2.91 3cgbB1 ASP 403 HB3 -0.02 0.00 -0.02 -0.04 2.70 2.62 3cgbB1 VAL 404 H -0.00 0.48 -0.14 -0.55 8.24 8.03 3cgbB1 VAL 404 HA 0.00 0.07 0.51 -0.75 4.13 3.96 3cgbB1 VAL 404 HB 0.01 0.04 0.14 -0.04 2.12 2.27 3cgbB1 VAL 404 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 3cgbB1 VAL 404 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 3cgbB1 ILE 405 H 0.01 0.45 -0.21 -0.55 8.25 7.95 3cgbB1 ILE 405 HA 0.02 0.05 0.40 -0.75 4.18 3.89 3cgbB1 ILE 405 HB 0.01 0.00 0.05 -0.04 1.89 1.92 3cgbB1 ILE 405 HG12 0.02 -0.03 -0.06 -0.04 1.49 1.38 3cgbB1 ILE 405 HG13 0.02 0.07 -0.01 -0.04 1.21 1.25 3cgbB1 ILE 405 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 3cgbB1 ILE 405 HD13 0.02 -0.05 -0.20 -0.04 0.88 0.61 3cgbB1 ALA 406 H 0.00 0.52 -0.31 -0.55 8.40 8.07 3cgbB1 ALA 406 HA 0.01 -0.09 0.15 -0.75 4.34 3.66 3cgbB1 ALA 406 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3cgbB1 ALA 408 HA 0.04 -0.07 0.28 -0.75 4.34 3.84 3cgbB1 ALA 408 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 3cgbB1 LEU 409 H 0.04 0.67 -0.63 -0.55 8.37 7.91 3cgbB1 LEU 409 HA 0.02 0.06 0.46 -0.75 4.35 4.13 3cgbB1 LEU 409 HB2 0.05 0.07 0.06 -0.04 1.64 1.78 3cgbB1 LEU 409 HB3 0.02 -0.09 -0.05 -0.04 1.64 1.48 3cgbB1 LEU 409 HG 0.02 0.28 -0.18 -0.04 1.64 1.72 3cgbB1 LEU 409 HD13 0.01 -0.06 -0.23 -0.04 0.93 0.61 3cgbB1 LEU 409 HD23 0.02 -0.03 -0.37 -0.04 0.89 0.48 3cgbB1 PHE 410 H 0.17 0.68 0.30 -0.55 8.34 8.93 3cgbB1 PHE 410 HA -0.04 -0.00 0.44 -0.75 4.62 4.27 3cgbB1 PHE 410 HB2 -0.04 0.01 0.10 -0.04 3.15 3.17 3cgbB1 PHE 410 HB3 -0.03 0.01 -0.05 -0.04 3.06 2.96 3cgbB1 PHE 410 HD2 -0.05 -0.02 -0.14 -0.04 7.28 7.03 3cgbB1 PHE 410 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.18 3cgbB1 PHE 410 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.19 3cgbB1 ASN 411 H 0.11 0.16 -0.40 -0.55 8.53 7.86 3cgbB1 ASN 411 HA -0.07 0.14 0.64 -0.75 4.76 4.71 3cgbB1 ASN 411 HB2 0.06 0.08 0.03 -0.04 2.88 3.00 3cgbB1 ASN 411 HB3 0.03 -0.01 0.13 -0.04 2.79 2.89 3cgbB1 ASN 411 HD21 0.18 -0.04 -0.11 -0.04 7.03 7.02 3cgbB1 ASN 411 HD22 0.14 0.09 -0.10 -0.04 7.74 7.83 3cgbB1 LYS 412 H -0.04 0.37 -0.69 -0.55 8.42 7.50 3cgbB1 LYS 412 HA -0.02 0.06 0.24 -0.75 4.32 3.85 3cgbB1 LYS 412 HB2 -0.05 0.06 -0.35 -0.04 1.87 1.49 3cgbB1 LYS 412 HB3 -0.02 -0.08 0.13 -0.04 1.79 1.78 3cgbB1 LYS 412 HG2 -0.05 -0.07 -0.00 -0.04 1.46 1.30 3cgbB1 LYS 412 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 3cgbB1 LYS 412 HD2 -0.08 0.00 0.01 -0.04 1.69 1.58 3cgbB1 LYS 412 HD3 -0.14 0.07 -0.19 -0.04 1.68 1.39 3cgbB1 LYS 412 HE2 -0.22 0.01 0.04 -0.04 2.99 2.78 3cgbB1 LYS 412 HE3 -0.14 -0.05 -0.02 -0.04 2.99 2.73 3cgbB1 SER 414 HA 0.01 -0.05 0.08 -0.75 4.49 3.78 3cgbB1 SER 414 HB2 0.03 0.15 0.02 -0.04 3.95 4.10 3cgbB1 SER 414 HB3 0.03 0.02 0.12 -0.04 3.93 4.06 3cgbB1 ILE 415 H -0.09 0.66 0.18 -0.55 8.25 8.44 3cgbB1 ILE 415 HA -0.09 0.04 0.39 -0.75 4.18 3.76 3cgbB1 ILE 415 HB -0.19 0.01 0.05 -0.04 1.89 1.72 3cgbB1 ILE 415 HG12 -0.44 0.09 -0.08 -0.04 1.49 1.02 3cgbB1 ILE 415 HG13 -0.17 -0.03 0.05 -0.04 1.21 1.02 3cgbB1 ILE 415 HG23 -0.80 0.04 0.01 -0.04 0.93 0.14 3cgbB1 ILE 415 HD13 -0.24 -0.02 -0.13 -0.04 0.88 0.45 3cgbB1 HIS 416 H -0.17 0.13 -0.18 -0.55 8.41 7.64 3cgbB1 HIS 416 HA -0.05 0.11 0.35 -0.75 4.63 4.28 3cgbB1 HIS 416 HB2 -0.03 0.01 0.00 -0.04 3.26 3.20 3cgbB1 HIS 416 HB3 -0.03 0.01 0.01 -0.04 3.20 3.15 3cgbB1 HIS 416 HD2 -0.05 0.01 -0.05 -0.04 6.97 6.83 3cgbB1 HIS 416 HE1 -0.12 0.37 -0.07 -0.04 7.75 7.90 3cgbB1 ASP 417 H 0.04 0.29 -0.40 -0.55 8.40 7.78 3cgbB1 ASP 417 HA 0.06 0.02 0.43 -0.75 4.63 4.38 3cgbB1 ASP 417 HB2 0.02 0.34 0.06 -0.04 2.71 3.10 3cgbB1 ASP 417 HB3 0.03 -0.06 -0.00 -0.04 2.70 2.63 3cgbB1 LEU 418 H 0.02 0.44 -0.32 -0.55 8.37 7.96 3cgbB1 LEU 418 HA 0.04 0.04 0.43 -0.75 4.35 4.11 3cgbB1 LEU 418 HB2 0.01 0.18 0.07 -0.04 1.64 1.86 3cgbB1 LEU 418 HB3 0.04 -0.13 -0.06 -0.04 1.64 1.45 3cgbB1 LEU 418 HG 0.01 0.09 0.01 -0.04 1.64 1.70 3cgbB1 LEU 418 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3cgbB1 LEU 418 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3cgbB1 GLU 419 H 0.09 0.36 -0.35 -0.55 8.60 8.15 3cgbB1 GLU 419 HA 0.26 -0.03 0.47 -0.75 4.29 4.23 3cgbB1 GLU 419 HB2 0.12 0.14 0.03 -0.04 2.09 2.34 3cgbB1 GLU 419 HB3 0.22 -0.07 0.04 -0.04 1.99 2.14 3cgbB1 GLU 419 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 3cgbB1 GLU 419 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 3cgbB1 ASP 420 H 0.08 0.48 -0.48 -0.55 8.40 7.93 3cgbB1 ASP 420 HA 0.07 0.10 0.56 -0.75 4.63 4.61 3cgbB1 ASP 420 HB2 0.05 0.19 0.07 -0.04 2.71 2.97 3cgbB1 ASP 420 HB3 0.04 -0.08 0.08 -0.04 2.70 2.70 3cgbB1 VAL 421 H 0.05 0.31 -0.21 -0.55 8.24 7.84 3cgbB1 VAL 421 HA 0.01 0.06 0.53 -0.75 4.13 3.97 3cgbB1 VAL 421 HB 0.03 0.03 0.09 -0.04 2.12 2.22 3cgbB1 VAL 421 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 3cgbB1 VAL 421 HG23 0.03 0.03 -0.00 -0.04 0.95 0.97 3cgbB1 ASP 422 H -0.01 0.13 0.10 -0.55 8.40 8.06 3cgbB1 ASP 422 HA -0.05 0.16 0.49 -0.75 4.63 4.47 3cgbB1 ASP 422 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 3cgbB1 ASP 422 HB3 -0.02 -0.05 0.20 -0.04 2.70 2.79 3cgbB1 LEU 423 H -0.03 0.45 0.02 -0.55 8.37 8.26 3cgbB1 LEU 423 HA -0.02 0.05 0.57 -0.75 4.35 4.20 3cgbB1 LEU 423 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 3cgbB1 LEU 423 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 3cgbB1 LEU 423 HG 0.01 0.08 -0.11 -0.04 1.64 1.57 3cgbB1 LEU 423 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 3cgbB1 LEU 423 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.80 3cgbB1 SER 424 H -0.02 0.05 0.11 -0.55 8.46 8.05 3cgbB1 SER 424 HA -0.01 0.11 0.35 -0.75 4.49 4.18 3cgbB1 SER 424 HB2 -0.08 -0.00 -0.04 -0.04 3.95 3.79 3cgbB1 SER 424 HB3 -0.06 0.01 0.05 -0.04 3.93 3.89 3cgbB1 TYR 425 H 0.04 0.22 0.11 -0.55 8.29 8.12 3cgbB1 TYR 425 HA -0.01 0.10 0.45 -0.75 4.56 4.35 3cgbB1 TYR 425 HB2 -0.06 0.19 -0.21 -0.04 3.06 2.95 3cgbB1 TYR 425 HB3 -0.07 -0.01 -0.03 -0.04 2.98 2.83 3cgbB1 TYR 425 HD2 -0.04 0.02 -0.35 -0.04 7.15 6.74 3cgbB1 TYR 425 HE2 -0.03 0.16 -0.13 -0.04 6.85 6.82 3cgbB1 ALA 426 H -0.11 0.27 0.08 -0.55 8.40 8.10 3cgbB1 ALA 426 HA -0.76 0.14 0.18 -0.75 4.34 3.15 3cgbB1 ALA 426 HB3 -0.03 0.02 0.10 -0.04 1.41 1.45 3cgbB1 PRO 427 HA -0.16 0.20 0.52 -0.51 4.44 4.49 3cgbB1 PRO 427 HB2 -0.20 0.04 0.07 -0.04 2.28 2.15 3cgbB1 PRO 427 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 3cgbB1 PRO 427 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 3cgbB1 PRO 427 HG3 0.08 0.01 0.07 -0.04 2.03 2.15 3cgbB1 PRO 427 HD2 -0.18 0.11 0.18 -0.04 3.68 3.75 3cgbB1 PRO 427 HD3 -0.39 0.10 0.14 -0.04 3.65 3.46 3cgbB1 PRO 428 HA -1.19 0.17 0.46 -0.51 4.44 3.37 3cgbB1 PRO 428 HB2 -1.38 0.01 -0.08 -0.04 2.28 0.78 3cgbB1 PRO 428 HB3 -0.56 0.03 0.07 -0.04 2.02 1.52 3cgbB1 PRO 428 HG2 -0.29 0.01 -0.01 -0.04 2.03 1.70 3cgbB1 PRO 428 HG3 -0.35 0.03 0.01 -0.04 2.03 1.67 3cgbB1 PRO 428 HD2 -0.27 0.02 -0.20 -0.04 3.68 3.19 3cgbB1 PRO 428 HD3 -0.32 0.07 0.06 -0.04 3.65 3.42 3cgbB1 TYR 429 H -0.25 0.40 -0.41 -0.55 8.29 7.47 3cgbB1 TYR 429 HA -0.09 0.19 0.98 -0.75 4.56 4.88 3cgbB1 TYR 429 HB2 -0.09 -0.07 -0.06 -0.04 3.06 2.81 3cgbB1 TYR 429 HB3 -0.06 -0.04 0.00 -0.04 2.98 2.84 3cgbB1 TYR 429 HD2 -0.11 -0.02 -0.09 -0.04 7.15 6.88 3cgbB1 TYR 429 HE2 -0.08 -0.01 -0.08 -0.04 6.85 6.64 3cgbB1 ASN 430 H 0.03 0.41 0.25 -0.55 8.53 8.68 3cgbB1 ASN 430 HA 0.06 0.31 0.84 -0.75 4.76 5.21 3cgbB1 ASN 430 HB2 0.14 -0.08 -0.43 -0.04 2.88 2.47 3cgbB1 ASN 430 HB3 0.28 0.02 -0.05 -0.04 2.79 3.00 3cgbB1 ASN 430 HD21 0.04 -0.20 0.05 -0.04 7.03 6.88 3cgbB1 ASN 430 HD22 0.06 0.14 0.02 -0.04 7.74 7.92 3cgbB1 SER 431 H 0.03 0.12 0.01 -0.55 8.46 8.07 3cgbB1 SER 431 HA -0.02 0.17 0.76 -0.75 4.49 4.64 3cgbB1 SER 431 HB2 -0.01 0.26 -0.03 -0.04 3.95 4.13 3cgbB1 SER 431 HB3 -0.05 -0.15 0.10 -0.04 3.93 3.78 3cgbB1 VAL 432 H -0.54 0.09 0.06 -0.55 8.24 7.29 3cgbB1 VAL 432 HA -1.31 0.07 0.14 -0.75 4.13 2.27 3cgbB1 VAL 432 HB -0.51 0.05 -0.23 -0.04 2.12 1.40 3cgbB1 VAL 432 HG13 -0.40 0.01 0.00 -0.04 0.97 0.54 3cgbB1 VAL 432 HG23 -0.14 -0.02 0.03 -0.04 0.95 0.79 3cgbB1 TRP 433 H 0.04 0.04 -0.25 -0.55 7.97 7.26 3cgbB1 TRP 433 HA -0.08 0.20 0.66 -0.75 4.62 4.64 3cgbB1 TRP 433 HB2 -0.07 -0.08 0.03 -0.04 3.23 3.07 3cgbB1 TRP 433 HB3 -0.05 0.02 -0.09 -0.04 3.23 3.07 3cgbB1 TRP 433 HD1 -0.07 -0.08 -0.08 -0.04 7.22 6.95 3cgbB1 TRP 433 HE1 -0.03 -0.03 -0.06 -0.04 10.20 10.04 3cgbB1 TRP 433 HE3 -0.03 -0.06 0.01 -0.04 7.59 7.47 3cgbB1 TRP 433 HZ2 -0.02 -0.04 -0.02 -0.04 7.44 7.32 3cgbB1 TRP 433 HZ3 -0.01 0.17 0.10 -0.04 7.13 7.35 3cgbB1 TRP 433 HH2 -0.01 0.01 0.00 -0.04 7.19 7.14 3cgbB1 ASP 434 H 0.10 0.18 0.01 -0.55 8.40 8.15 3cgbB1 ASP 434 HA 0.05 0.17 0.48 -0.75 4.63 4.57 3cgbB1 ASP 434 HB2 0.04 0.17 0.10 -0.04 2.71 2.98 3cgbB1 ASP 434 HB3 0.07 -0.11 0.10 -0.04 2.70 2.72 3cgbB1 PRO 435 HA 0.02 0.06 0.48 -0.51 4.44 4.49 3cgbB1 PRO 435 HB2 0.01 -0.02 0.00 -0.04 2.28 2.22 3cgbB1 PRO 435 HB3 -0.01 0.04 0.01 -0.04 2.02 2.01 3cgbB1 PRO 435 HG2 -0.01 0.11 0.10 -0.04 2.03 2.19 3cgbB1 PRO 435 HG3 -0.01 0.09 0.16 -0.04 2.03 2.23 3cgbB1 PRO 435 HD2 0.02 0.10 0.26 -0.04 3.68 4.02 3cgbB1 PRO 435 HD3 0.02 0.19 0.25 -0.04 3.65 4.07 3cgbB1 ILE 436 H 0.03 0.15 -0.25 -0.55 8.25 7.64 3cgbB1 ILE 436 HA 0.02 0.07 0.39 -0.75 4.18 3.90 3cgbB1 ILE 436 HB 0.04 0.01 -0.00 -0.04 1.89 1.89 3cgbB1 ILE 436 HG12 0.02 0.03 -0.05 -0.04 1.49 1.45 3cgbB1 ILE 436 HG13 0.02 -0.09 -0.02 -0.04 1.21 1.07 3cgbB1 ILE 436 HG23 0.02 0.03 -0.16 -0.04 0.93 0.78 3cgbB1 ILE 436 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 3cgbB1 GLN 437 H 0.09 0.15 -0.32 -0.55 8.47 7.84 3cgbB1 GLN 437 HA 0.07 0.07 0.29 -0.75 4.36 4.04 3cgbB1 GLN 437 HB2 0.34 0.03 0.03 -0.04 2.15 2.51 3cgbB1 GLN 437 HB3 0.38 0.05 -0.01 -0.04 2.02 2.39 3cgbB1 GLN 437 HG2 0.15 0.25 -0.20 -0.04 2.40 2.55 3cgbB1 GLN 437 HG3 0.11 -0.19 -0.02 -0.04 2.39 2.25 3cgbB1 GLN 437 HE21 0.00 0.16 0.11 -0.04 6.97 7.20 3cgbB1 GLN 437 HE22 0.09 0.29 0.13 -0.04 7.69 8.16 3cgbB1 GLN 438 H 0.06 0.47 -0.16 -0.55 8.47 8.29 3cgbB1 GLN 438 HA -0.16 0.07 0.50 -0.75 4.36 4.02 3cgbB1 GLN 438 HB2 -0.01 0.03 0.04 -0.04 2.15 2.16 3cgbB1 GLN 438 HB3 -0.06 -0.02 -0.01 -0.04 2.02 1.88 3cgbB1 GLN 438 HG2 0.09 0.13 -0.20 -0.04 2.40 2.38 3cgbB1 GLN 438 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.26 3cgbB1 GLN 438 HE21 -0.17 -0.01 -0.03 -0.04 6.97 6.71 3cgbB1 GLN 438 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 3cgbB1 ALA 439 H -0.00 0.57 -0.26 -0.55 8.40 8.17 3cgbB1 ALA 439 HA -0.01 0.01 0.41 -0.75 4.34 4.00 3cgbB1 ALA 439 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 3cgbB1 ALA 440 H -0.02 0.64 -0.12 -0.55 8.40 8.35 3cgbB1 ALA 440 HA -0.16 -0.07 0.35 -0.75 4.34 3.70 3cgbB1 ALA 440 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 3cgbB1 ARG 441 H -0.07 0.41 -0.40 -0.55 8.46 7.85 3cgbB1 ARG 441 HA 0.01 0.03 0.39 -0.75 4.34 4.02 3cgbB1 ARG 441 HB2 -0.18 0.09 0.11 -0.04 1.90 1.87 3cgbB1 ARG 441 HB3 -0.18 -0.06 0.04 -0.04 1.80 1.56 3cgbB1 ARG 441 HG2 -0.24 -0.04 0.03 -0.04 1.67 1.37 3cgbB1 ARG 441 HG3 -0.19 0.19 0.06 -0.04 1.67 1.69 3cgbB1 ARG 441 HD2 -1.17 -0.03 -0.08 -0.04 3.22 1.90 3cgbB1 ARG 441 HD3 -0.59 -0.04 -0.04 -0.04 3.22 2.51 3cgbB1 ARG 442 H -0.05 0.33 -0.37 -0.55 8.46 7.82 3cgbB1 ARG 442 HA -0.02 0.07 0.52 -0.75 4.34 4.16 3cgbB1 ARG 442 HB2 0.01 -0.04 -0.02 -0.04 1.90 1.80 3cgbB1 ARG 442 HB3 0.00 -0.09 0.11 -0.04 1.80 1.79 3cgbB1 ARG 442 HG2 -0.05 0.16 0.08 -0.04 1.67 1.82 3cgbB1 ARG 442 HG3 -0.02 -0.09 0.03 -0.04 1.67 1.55 3cgbB1 ARG 442 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 3cgbB1 ARG 442 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.09 3cgbB1 ALA 443 H -0.06 0.30 -0.41 -0.55 8.40 7.68 3cgbB1 ALA 443 HA 0.02 -0.03 0.46 -0.75 4.34 4.04 3cgbB1 ALA 443 HB3 -0.71 0.02 -0.01 -0.04 1.41 0.67 3cgbB1 GLU 444 H 0.22 0.06 0.02 -0.55 8.60 8.35 3cgbB1 GLU 444 HA 0.10 0.19 0.37 -0.75 4.29 4.20 3cgbB1 GLU 444 HB2 0.22 -0.02 0.08 -0.04 2.09 2.33 3cgbB1 GLU 444 HB3 0.11 0.02 0.07 -0.04 1.99 2.14 3cgbB1 GLU 444 HG2 0.07 0.04 0.00 -0.04 2.34 2.41 3cgbB1 GLU 444 HG3 0.12 0.02 0.02 -0.04 2.34 2.46