============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TRP 9 1.040 32.137 32.048 -12.593 -99.200 -91.000 TRP6 9 1.020 31.452 34.041 -11.534 -99.200 -91.000 TYR 17 0.840 30.114 29.465 -4.021 -99.200 -91.000 HIS 31 0.900 32.295 42.942 -16.582 -99.200 -91.000 HIS 32 0.900 39.132 45.289 -10.042 -99.200 -91.000 TYR 35 0.840 44.743 43.513 -0.663 -99.200 -91.000 TYR 36 0.840 41.317 45.296 2.844 -99.200 -91.000 PHE 44 1.000 34.292 29.887 -0.310 -99.200 -91.000 PHE 58 1.000 36.791 32.830 -10.172 -99.200 -91.000 TRP 59 1.040 41.112 35.102 -9.082 -99.200 -91.000 TRP6 59 1.020 39.513 36.583 -8.142 -99.200 -91.000 PHE 63 1.000 40.255 40.425 -11.999 -99.200 -91.000 PHE 69 1.000 45.264 37.646 -14.540 -99.200 -91.000 TYR 73 0.840 44.889 42.950 -10.720 -99.200 -91.000 TYR 75 0.840 54.539 37.889 -6.395 -99.200 -91.000 PHE 77 1.000 44.143 36.964 -8.643 -99.200 -91.000 HIS 79 0.900 52.133 36.649 -1.401 -99.200 -91.000 TYR 81 0.840 45.696 28.786 -4.952 -99.200 -91.000 TYR 90 0.840 50.165 34.366 2.694 -99.200 -91.000 TRP 93 1.040 41.530 36.408 5.019 -99.200 -91.000 TRP6 93 1.020 40.865 38.431 3.979 -99.200 -91.000 HIS 96 0.900 38.368 37.655 15.321 -99.200 -91.000 TYR 109 0.840 30.272 44.295 -4.979 -99.200 -91.000 HIS 110 0.900 36.029 44.807 1.999 -99.200 -91.000 PHE 114 1.000 23.838 36.589 7.330 -99.200 -91.000 TRP 117 1.040 24.464 43.120 1.851 -99.200 -91.000 TRP6 117 1.020 23.498 41.251 0.790 -99.200 -91.000 HIS 119 0.900 17.782 44.609 10.565 -99.200 -91.000 TYR 147 0.840 27.322 41.388 12.712 -99.200 -91.000 PHE 155 1.000 24.753 24.589 6.672 -99.200 -91.000 HIS 158 0.900 22.312 23.978 3.615 -99.200 -91.000 HIS 172 0.900 28.632 30.250 16.541 -99.200 -91.000 HIS 175 0.900 37.156 29.319 7.604 -99.200 -91.000 TYR 179 0.840 26.669 28.800 4.878 -99.200 -91.000 PHE 180 1.000 31.938 24.517 -1.210 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lgbB1 ASP 317 HA 0.00 -0.07 0.22 -0.75 4.63 4.02 3lgbB1 ASP 317 HB2 -0.01 -0.12 0.03 -0.04 2.71 2.58 3lgbB1 ASP 317 HB3 -0.01 0.22 -0.04 -0.04 2.70 2.83 3lgbB1 GLU 318 H 0.01 0.11 0.07 -0.55 8.60 8.25 3lgbB1 GLU 318 HA 0.01 0.06 0.37 -0.75 4.29 3.98 3lgbB1 GLU 318 HB2 0.01 0.00 0.09 -0.04 2.09 2.16 3lgbB1 GLU 318 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 3lgbB1 GLU 318 HG2 0.03 -0.02 -0.15 -0.04 2.34 2.16 3lgbB1 GLU 318 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 3lgbB1 ILE 319 H 0.01 0.11 -0.11 -0.55 8.25 7.71 3lgbB1 ILE 319 HA 0.00 0.06 0.60 -0.75 4.18 4.08 3lgbB1 ILE 319 HB -0.02 0.04 -0.02 -0.04 1.89 1.84 3lgbB1 ILE 319 HG12 0.05 -0.12 -0.06 -0.04 1.49 1.32 3lgbB1 ILE 319 HG13 0.03 0.28 -0.02 -0.04 1.21 1.46 3lgbB1 ILE 319 HG23 -0.11 -0.01 -0.33 -0.04 0.93 0.44 3lgbB1 ILE 319 HD13 0.13 0.01 -0.11 -0.04 0.88 0.87 3lgbB1 ASN 320 H -0.02 0.15 0.07 -0.55 8.53 8.19 3lgbB1 ASN 320 HA -0.03 0.13 0.61 -0.75 4.76 4.71 3lgbB1 ASN 320 HB2 0.00 -0.14 0.13 -0.04 2.88 2.84 3lgbB1 ASN 320 HB3 -0.00 0.33 -0.24 -0.04 2.79 2.84 3lgbB1 ASN 320 HD21 0.02 -0.07 -0.00 -0.04 7.03 6.94 3lgbB1 ASN 320 HD22 0.01 0.78 -0.04 -0.04 7.74 8.44 3lgbB1 ALA 321 H 0.01 0.17 0.12 -0.55 8.40 8.15 3lgbB1 ALA 321 HA 0.06 0.11 0.27 -0.75 4.34 4.03 3lgbB1 ALA 321 HB3 0.07 0.06 0.05 -0.04 1.41 1.55 3lgbB1 GLN 322 H 0.07 -0.01 -0.31 -0.55 8.47 7.69 3lgbB1 GLN 322 HA 0.25 0.24 0.72 -0.75 4.36 4.81 3lgbB1 GLN 322 HB2 0.07 -0.02 0.03 -0.04 2.15 2.18 3lgbB1 GLN 322 HB3 0.09 0.05 -0.04 -0.04 2.02 2.07 3lgbB1 GLN 322 HG2 0.07 0.08 -0.07 -0.04 2.40 2.43 3lgbB1 GLN 322 HG3 0.06 -0.10 -0.07 -0.04 2.39 2.24 3lgbB1 GLN 322 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 3lgbB1 GLN 322 HE22 0.01 0.00 -0.05 -0.04 7.69 7.62 3lgbB1 SER 323 H 0.06 0.04 -0.06 -0.55 8.46 7.95 3lgbB1 SER 323 HA 0.08 0.05 0.39 -0.75 4.49 4.26 3lgbB1 SER 323 HB2 0.04 0.01 0.16 -0.04 3.95 4.11 3lgbB1 SER 323 HB3 0.04 0.02 0.15 -0.04 3.93 4.10 3lgbB1 VAL 324 H -0.01 0.34 -0.36 -0.55 8.24 7.67 3lgbB1 VAL 324 HA 0.01 0.06 0.34 -0.75 4.13 3.78 3lgbB1 VAL 324 HB -0.30 0.02 -0.01 -0.04 2.12 1.79 3lgbB1 VAL 324 HG13 -0.20 0.01 -0.09 -0.04 0.97 0.65 3lgbB1 VAL 324 HG23 -0.50 0.02 -0.17 -0.04 0.95 0.26 3lgbB1 TRP 325 H 0.23 0.37 -0.46 -0.55 7.97 7.56 3lgbB1 TRP 325 HA 0.11 0.15 0.68 -0.75 4.62 4.80 3lgbB1 TRP 325 HB2 0.04 0.14 0.06 -0.04 3.23 3.43 3lgbB1 TRP 325 HB3 0.04 -0.04 0.07 -0.04 3.23 3.25 3lgbB1 TRP 325 HD1 0.07 0.11 0.09 -0.04 7.22 7.45 3lgbB1 TRP 325 HE1 -0.22 0.01 -0.03 -0.04 10.20 9.92 3lgbB1 TRP 325 HE3 0.06 0.00 0.03 -0.04 7.59 7.64 3lgbB1 TRP 325 HZ2 -0.37 -0.01 -0.11 -0.04 7.44 6.91 3lgbB1 TRP 325 HZ3 0.03 0.03 -0.05 -0.04 7.13 7.11 3lgbB1 TRP 325 HH2 -0.04 -0.10 -0.16 -0.04 7.19 6.85 3lgbB1 SER 326 H 0.13 0.39 -0.23 -0.55 8.46 8.20 3lgbB1 SER 326 HA 0.11 0.13 0.57 -0.75 4.49 4.54 3lgbB1 SER 326 HB2 0.05 -0.07 0.12 -0.04 3.95 4.01 3lgbB1 SER 326 HB3 0.09 0.04 0.11 -0.04 3.93 4.12 3lgbB1 GLU 327 H 0.04 0.17 0.17 -0.55 8.60 8.43 3lgbB1 GLU 327 HA 0.00 0.11 0.33 -0.75 4.29 3.98 3lgbB1 GLU 327 HB2 0.01 -0.06 0.11 -0.04 2.09 2.11 3lgbB1 GLU 327 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.01 3lgbB1 GLU 327 HG2 0.03 0.07 0.04 -0.04 2.34 2.43 3lgbB1 GLU 327 HG3 0.04 -0.02 0.10 -0.04 2.34 2.42 3lgbB1 GLU 328 H 0.01 0.04 -0.15 -0.55 8.60 7.95 3lgbB1 GLU 328 HA -0.02 0.12 0.33 -0.75 4.29 3.97 3lgbB1 GLU 328 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 3lgbB1 GLU 328 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 3lgbB1 GLU 328 HG2 -0.00 0.04 -0.19 -0.04 2.34 2.15 3lgbB1 GLU 328 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 3lgbB1 ILE 329 H -0.01 0.13 -0.31 -0.55 8.25 7.51 3lgbB1 ILE 329 HA 0.02 0.15 0.59 -0.75 4.18 4.19 3lgbB1 ILE 329 HB -0.00 0.21 0.08 -0.04 1.89 2.13 3lgbB1 ILE 329 HG12 0.03 -0.08 -0.03 -0.04 1.49 1.37 3lgbB1 ILE 329 HG13 0.05 -0.08 -0.16 -0.04 1.21 0.98 3lgbB1 ILE 329 HG23 0.18 -0.02 -0.18 -0.04 0.93 0.87 3lgbB1 ILE 329 HD13 0.08 0.02 -0.16 -0.04 0.88 0.77 3lgbB1 SER 330 H -0.17 0.66 0.01 -0.55 8.46 8.42 3lgbB1 SER 330 HA -1.73 0.00 0.34 -0.75 4.49 2.35 3lgbB1 SER 330 HB2 -0.12 -0.04 0.01 -0.04 3.95 3.75 3lgbB1 SER 330 HB3 -0.14 0.00 -0.06 -0.04 3.93 3.69 3lgbB1 SER 331 H -0.11 0.57 -0.34 -0.55 8.46 8.03 3lgbB1 SER 331 HA -0.03 0.04 0.41 -0.75 4.49 4.16 3lgbB1 SER 331 HB2 -0.05 0.00 0.07 -0.04 3.95 3.92 3lgbB1 SER 331 HB3 -0.04 -0.04 0.08 -0.04 3.93 3.89 3lgbB1 ASN 332 H -0.10 0.35 -0.52 -0.55 8.53 7.71 3lgbB1 ASN 332 HA 0.15 0.15 0.63 -0.75 4.76 4.94 3lgbB1 ASN 332 HB2 -0.07 0.09 0.03 -0.04 2.88 2.89 3lgbB1 ASN 332 HB3 -0.28 -0.06 0.15 -0.04 2.79 2.56 3lgbB1 ASN 332 HD21 -0.09 0.02 -0.20 -0.04 7.03 6.73 3lgbB1 ASN 332 HD22 -0.03 -0.06 -0.17 -0.04 7.74 7.44 3lgbB1 TYR 333 H 0.10 0.49 -0.26 -0.55 8.29 8.07 3lgbB1 TYR 333 HA 0.30 0.03 0.55 -0.75 4.56 4.69 3lgbB1 TYR 333 HB2 0.04 0.13 0.03 -0.04 3.06 3.21 3lgbB1 TYR 333 HB3 -0.10 -0.11 -0.07 -0.04 2.98 2.66 3lgbB1 TYR 333 HD2 0.25 0.02 -0.14 -0.04 7.15 7.24 3lgbB1 TYR 333 HE2 -0.03 0.05 -0.08 -0.04 6.85 6.74 3lgbB1 PRO 334 HA -0.65 0.25 0.51 -0.51 4.44 4.04 3lgbB1 PRO 334 HB2 -0.38 -0.16 0.09 -0.04 2.28 1.80 3lgbB1 PRO 334 HB3 -1.37 0.10 0.11 -0.04 2.02 0.82 3lgbB1 PRO 334 HG2 -0.31 -0.18 0.06 -0.04 2.03 1.55 3lgbB1 PRO 334 HG3 -0.14 -0.02 0.17 -0.04 2.03 2.00 3lgbB1 PRO 334 HD2 -0.24 0.05 0.21 -0.04 3.68 3.65 3lgbB1 PRO 334 HD3 0.19 0.28 0.24 -0.04 3.65 4.31 3lgbB1 LEU 335 H -0.13 0.14 0.14 -0.55 8.37 7.97 3lgbB1 LEU 335 HA -0.10 0.20 0.24 -0.75 4.35 3.93 3lgbB1 LEU 335 HB2 -0.17 0.09 0.12 -0.04 1.64 1.63 3lgbB1 LEU 335 HB3 -0.47 -0.13 0.07 -0.04 1.64 1.07 3lgbB1 LEU 335 HG -0.88 -0.04 -0.09 -0.04 1.64 0.58 3lgbB1 LEU 335 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.91 3lgbB1 LEU 335 HD23 -0.75 0.00 -0.08 -0.04 0.89 0.02 3lgbB1 CYS 336 H -0.20 0.02 -0.12 -0.55 8.50 7.66 3lgbB1 CYS 336 HA -0.21 0.11 0.42 -0.75 4.58 4.15 3lgbB1 CYS 336 HB2 -0.09 0.14 0.06 -0.04 2.97 3.03 3lgbB1 CYS 336 HB3 -0.14 -0.06 0.20 -0.04 2.97 2.94 3lgbB1 ILE 337 H -0.29 0.09 -0.25 -0.55 8.25 7.26 3lgbB1 ILE 337 HA -0.33 0.01 0.42 -0.75 4.18 3.52 3lgbB1 ILE 337 HB -0.55 0.13 0.06 -0.04 1.89 1.49 3lgbB1 ILE 337 HG12 -0.65 -0.13 0.02 -0.04 1.49 0.69 3lgbB1 ILE 337 HG13 -2.25 0.04 -0.01 -0.04 1.21 -1.04 3lgbB1 ILE 337 HG23 -1.12 0.02 -0.11 -0.04 0.93 -0.32 3lgbB1 ILE 337 HD13 -0.56 -0.00 -0.08 -0.04 0.88 0.20 3lgbB1 LYS 338 H -0.08 0.47 -0.17 -0.55 8.42 8.09 3lgbB1 LYS 338 HA 0.11 0.05 0.38 -0.75 4.32 4.10 3lgbB1 LYS 338 HB2 0.04 -0.00 0.05 -0.04 1.87 1.92 3lgbB1 LYS 338 HB3 0.12 -0.02 -0.03 -0.04 1.79 1.82 3lgbB1 LYS 338 HG2 0.19 -0.01 -0.04 -0.04 1.46 1.57 3lgbB1 LYS 338 HG3 0.12 0.11 -0.21 -0.04 1.46 1.44 3lgbB1 LYS 338 HD2 0.08 -0.11 -0.13 -0.04 1.69 1.49 3lgbB1 LYS 338 HD3 0.10 -0.05 -0.06 -0.04 1.68 1.64 3lgbB1 LYS 338 HE2 0.09 0.02 -0.04 -0.04 2.99 3.03 3lgbB1 LYS 338 HE3 0.13 0.35 -0.05 -0.04 2.99 3.38 3lgbB1 ASN 339 H -0.00 0.46 -0.27 -0.55 8.53 8.17 3lgbB1 ASN 339 HA 0.27 -0.01 0.38 -0.75 4.76 4.64 3lgbB1 ASN 339 HB2 0.11 -0.02 0.09 -0.04 2.88 3.02 3lgbB1 ASN 339 HB3 0.07 0.16 0.16 -0.04 2.79 3.14 3lgbB1 ASN 339 HD21 0.34 -0.05 -0.06 -0.04 7.03 7.21 3lgbB1 ASN 339 HD22 0.13 0.11 -0.09 -0.04 7.74 7.86 3lgbB1 LEU 340 H 0.01 0.48 -0.13 -0.55 8.37 8.18 3lgbB1 LEU 340 HA 0.12 -0.08 0.23 -0.75 4.35 3.87 3lgbB1 LEU 340 HB2 -0.07 0.14 0.16 -0.04 1.64 1.83 3lgbB1 LEU 340 HB3 0.05 -0.10 0.08 -0.04 1.64 1.63 3lgbB1 LEU 340 HG 0.09 0.26 0.01 -0.04 1.64 1.96 3lgbB1 LEU 340 HD13 -0.02 -0.06 -0.11 -0.04 0.93 0.71 3lgbB1 LEU 340 HD23 0.20 -0.05 -0.14 -0.04 0.89 0.87 3lgbB1 GLU 342 HA 0.12 -0.10 0.35 -0.75 4.29 3.91 3lgbB1 GLU 342 HB2 0.12 0.06 0.12 -0.04 2.09 2.35 3lgbB1 GLU 342 HB3 0.12 0.09 0.12 -0.04 1.99 2.28 3lgbB1 GLU 342 HG2 0.09 -0.02 -0.04 -0.04 2.34 2.33 3lgbB1 GLU 342 HG3 0.04 -0.05 -0.21 -0.04 2.34 2.08 3lgbB1 GLY 343 H -0.21 0.73 -0.56 -0.55 8.43 7.85 3lgbB1 GLY 343 HA2 -0.76 -0.03 0.44 -0.51 4.01 3.15 3lgbB1 GLY 343 HA3 -1.54 -0.00 0.30 -0.51 4.01 2.26 3lgbB1 LEU 344 H -0.03 0.66 0.27 -0.55 8.37 8.72 3lgbB1 LEU 344 HA 0.12 0.08 0.38 -0.75 4.35 4.17 3lgbB1 LEU 344 HB2 0.20 -0.00 0.02 -0.04 1.64 1.81 3lgbB1 LEU 344 HB3 0.27 0.05 -0.01 -0.04 1.64 1.91 3lgbB1 LEU 344 HG 0.30 0.05 -0.26 -0.04 1.64 1.69 3lgbB1 LEU 344 HD13 0.50 -0.04 -0.23 -0.04 0.93 1.12 3lgbB1 LEU 344 HD23 -0.12 -0.01 -0.13 -0.04 0.89 0.59 3lgbB1 LYS 345 H 0.17 0.18 -0.22 -0.55 8.42 8.00 3lgbB1 LYS 345 HA -0.10 0.07 0.41 -0.75 4.32 3.95 3lgbB1 LYS 345 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 3lgbB1 LYS 345 HB3 0.08 0.11 0.14 -0.04 1.79 2.08 3lgbB1 LYS 345 HG2 -0.08 0.02 -0.19 -0.04 1.46 1.17 3lgbB1 LYS 345 HG3 -0.25 -0.03 0.03 -0.04 1.46 1.17 3lgbB1 LYS 345 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 3lgbB1 LYS 345 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 3lgbB1 LYS 345 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.86 3lgbB1 LYS 345 HE3 -0.17 -0.02 0.00 -0.04 2.99 2.76 3lgbB1 LYS 346 H -0.09 0.57 -0.11 -0.55 8.42 8.23 3lgbB1 LYS 346 HA -0.14 0.02 0.45 -0.75 4.32 3.90 3lgbB1 LYS 346 HB2 -0.05 0.02 0.10 -0.04 1.87 1.91 3lgbB1 LYS 346 HB3 -0.10 0.04 0.15 -0.04 1.79 1.85 3lgbB1 LYS 346 HG2 -0.04 0.00 -0.20 -0.04 1.46 1.18 3lgbB1 LYS 346 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 3lgbB1 LYS 346 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 3lgbB1 LYS 346 HD3 0.08 -0.01 -0.04 -0.04 1.68 1.68 3lgbB1 LYS 346 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 3lgbB1 LYS 346 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 3lgbB1 ASN 347 H -0.15 0.61 0.01 -0.55 8.53 8.44 3lgbB1 ASN 347 HA -0.14 0.13 0.83 -0.75 4.76 4.83 3lgbB1 ASN 347 HB2 0.02 0.22 0.11 -0.04 2.88 3.20 3lgbB1 ASN 347 HB3 0.08 -0.10 0.10 -0.04 2.79 2.82 3lgbB1 ASN 347 HD21 0.22 -0.10 0.00 -0.04 7.03 7.11 3lgbB1 ASN 347 HD22 -0.07 0.14 0.10 -0.04 7.74 7.87 3lgbB1 HIS 348 H -0.23 0.44 -0.11 -0.55 8.41 7.96 3lgbB1 HIS 348 HA 0.13 0.28 0.44 -0.75 4.63 4.72 3lgbB1 HIS 348 HB2 0.05 0.06 0.08 -0.04 3.26 3.41 3lgbB1 HIS 348 HB3 0.08 -0.27 0.31 -0.04 3.20 3.28 3lgbB1 HIS 348 HD2 -0.04 0.06 0.10 -0.04 6.97 7.06 3lgbB1 HIS 348 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.62 3lgbB1 HIS 349 H 0.17 0.30 -0.14 -0.55 8.41 8.20 3lgbB1 HIS 349 HA -0.11 0.00 0.43 -0.75 4.63 4.20 3lgbB1 HIS 349 HB2 -0.17 0.21 -0.27 -0.04 3.26 3.00 3lgbB1 HIS 349 HB3 -0.02 0.01 -0.24 -0.04 3.20 2.90 3lgbB1 HIS 349 HD2 -1.22 0.02 0.05 -0.04 6.97 5.79 3lgbB1 HIS 349 HE1 0.05 -0.14 -0.17 -0.04 7.75 7.45 3lgbB1 LEU 350 H -0.49 0.28 0.13 -0.55 8.37 7.74 3lgbB1 LEU 350 HA 0.08 0.17 0.52 -0.75 4.35 4.37 3lgbB1 LEU 350 HB2 0.29 -0.02 -0.04 -0.04 1.64 1.83 3lgbB1 LEU 350 HB3 0.18 -0.12 -0.08 -0.04 1.64 1.57 3lgbB1 LEU 350 HG 0.27 0.07 -0.31 -0.04 1.64 1.62 3lgbB1 LEU 350 HD13 0.38 0.02 -0.14 -0.04 0.93 1.16 3lgbB1 LEU 350 HD23 0.13 0.02 0.02 -0.04 0.89 1.01 3lgbB1 ARG 351 H 0.15 0.16 0.11 -0.55 8.46 8.32 3lgbB1 ARG 351 HA 0.14 0.18 0.50 -0.75 4.34 4.41 3lgbB1 ARG 351 HB2 0.22 -0.07 0.12 -0.04 1.90 2.13 3lgbB1 ARG 351 HB3 0.17 -0.08 0.14 -0.04 1.80 1.99 3lgbB1 ARG 351 HG2 0.23 0.03 0.03 -0.04 1.67 1.92 3lgbB1 ARG 351 HG3 0.24 0.07 0.03 -0.04 1.67 1.96 3lgbB1 ARG 351 HD2 0.19 0.05 -0.08 -0.04 3.22 3.34 3lgbB1 ARG 351 HD3 0.16 -0.06 -0.01 -0.04 3.22 3.27 3lgbB1 TYR 352 H 0.14 0.20 0.15 -0.55 8.29 8.23 3lgbB1 TYR 352 HA -0.10 0.12 0.24 -0.75 4.56 4.06 3lgbB1 TYR 352 HB2 -0.17 0.07 0.15 -0.04 3.06 3.07 3lgbB1 TYR 352 HB3 -0.37 -0.03 0.16 -0.04 2.98 2.70 3lgbB1 TYR 352 HD2 -0.79 0.00 -0.04 -0.04 7.15 6.29 3lgbB1 TYR 352 HE2 -0.16 0.02 -0.03 -0.04 6.85 6.64 3lgbB1 TYR 353 H -0.04 0.14 -0.01 -0.55 8.29 7.83 3lgbB1 TYR 353 HA -0.09 0.11 0.41 -0.75 4.56 4.23 3lgbB1 TYR 353 HB2 -0.88 -0.02 0.08 -0.04 3.06 2.20 3lgbB1 TYR 353 HB3 -0.23 0.05 0.05 -0.04 2.98 2.81 3lgbB1 TYR 353 HD2 0.03 -0.02 0.03 -0.04 7.15 7.15 3lgbB1 TYR 353 HE2 0.08 0.03 0.02 -0.04 6.85 6.93 3lgbB1 GLY 354 H 0.18 0.08 -0.24 -0.55 8.43 7.91 3lgbB1 GLY 354 HA2 0.23 0.05 0.41 -0.51 4.01 4.18 3lgbB1 GLY 354 HA3 0.24 0.03 0.23 -0.51 4.01 4.01 3lgbB1 ARG 355 H -0.00 0.62 -0.17 -0.55 8.46 8.36 3lgbB1 ARG 355 HA 0.20 0.04 0.37 -0.75 4.34 4.19 3lgbB1 ARG 355 HB2 -0.22 0.10 0.03 -0.04 1.90 1.77 3lgbB1 ARG 355 HB3 -0.26 -0.05 -0.13 -0.04 1.80 1.31 3lgbB1 ARG 355 HG2 -0.03 -0.07 -0.01 -0.04 1.67 1.52 3lgbB1 ARG 355 HG3 -0.04 0.23 -0.24 -0.04 1.67 1.58 3lgbB1 ARG 355 HD2 -0.13 -0.06 -0.04 -0.04 3.22 2.94 3lgbB1 ARG 355 HD3 0.19 0.06 0.01 -0.04 3.22 3.44 3lgbB1 GLN 356 H -0.32 0.52 -0.17 -0.55 8.47 7.96 3lgbB1 GLN 356 HA -0.32 0.04 0.45 -0.75 4.36 3.78 3lgbB1 GLN 356 HB2 -0.34 0.08 0.17 -0.04 2.15 2.01 3lgbB1 GLN 356 HB3 -0.52 -0.02 0.02 -0.04 2.02 1.45 3lgbB1 GLN 356 HG2 -1.01 0.17 0.05 -0.04 2.40 1.57 3lgbB1 GLN 356 HG3 -0.66 -0.03 -0.01 -0.04 2.39 1.64 3lgbB1 GLN 356 HE21 -0.14 0.02 -0.02 -0.04 6.97 6.79 3lgbB1 GLN 356 HE22 -0.10 0.01 -0.01 -0.04 7.69 7.54 3lgbB1 GLN 357 H -0.31 0.62 0.00 -0.55 8.47 8.24 3lgbB1 GLN 357 HA -0.91 -0.04 0.38 -0.75 4.36 3.04 3lgbB1 GLN 357 HB2 0.14 0.04 0.17 -0.04 2.15 2.47 3lgbB1 GLN 357 HB3 0.03 0.07 0.19 -0.04 2.02 2.26 3lgbB1 GLN 357 HG2 -0.02 0.02 -0.14 -0.04 2.40 2.22 3lgbB1 GLN 357 HG3 0.13 -0.06 0.06 -0.04 2.39 2.49 3lgbB1 GLN 357 HE21 0.05 0.41 0.10 -0.04 6.97 7.49 3lgbB1 GLN 357 HE22 0.00 -0.09 -0.04 -0.04 7.69 7.52 3lgbB1 LEU 358 H 0.01 0.62 -0.15 -0.55 8.37 8.30 3lgbB1 LEU 358 HA -0.03 0.01 0.44 -0.75 4.35 4.02 3lgbB1 LEU 358 HB2 0.09 0.01 0.09 -0.04 1.64 1.79 3lgbB1 LEU 358 HB3 0.39 0.06 0.09 -0.04 1.64 2.14 3lgbB1 LEU 358 HG -0.09 -0.04 -0.20 -0.04 1.64 1.28 3lgbB1 LEU 358 HD13 -0.24 -0.00 0.02 -0.04 0.93 0.66 3lgbB1 LEU 358 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 3lgbB1 SER 359 H 0.20 0.70 -0.06 -0.55 8.46 8.76 3lgbB1 SER 359 HA 0.40 -0.02 0.38 -0.75 4.49 4.50 3lgbB1 SER 359 HB2 0.34 0.02 0.12 -0.04 3.95 4.39 3lgbB1 SER 359 HB3 0.03 0.04 0.18 -0.04 3.93 4.14 3lgbB1 LEU 360 H -0.21 0.61 -0.13 -0.55 8.37 8.10 3lgbB1 LEU 360 HA -0.18 0.11 0.43 -0.75 4.35 3.95 3lgbB1 LEU 360 HB2 -0.50 0.02 0.14 -0.04 1.64 1.25 3lgbB1 LEU 360 HB3 -0.21 -0.07 -0.00 -0.04 1.64 1.31 3lgbB1 LEU 360 HG -0.31 0.03 0.06 -0.04 1.64 1.38 3lgbB1 LEU 360 HD13 -0.54 0.01 -0.08 -0.04 0.93 0.27 3lgbB1 LEU 360 HD23 -0.10 0.02 -0.08 -0.04 0.89 0.69 3lgbB1 PHE 361 H -0.02 0.48 -0.15 -0.55 8.34 8.10 3lgbB1 PHE 361 HA -0.10 -0.05 0.47 -0.75 4.62 4.19 3lgbB1 PHE 361 HB2 -0.13 -0.03 0.14 -0.04 3.15 3.08 3lgbB1 PHE 361 HB3 -0.21 0.15 0.21 -0.04 3.06 3.17 3lgbB1 PHE 361 HD2 -0.22 -0.03 -0.14 -0.04 7.28 6.85 3lgbB1 PHE 361 HE2 -0.35 0.08 -0.19 -0.04 7.38 6.88 3lgbB1 PHE 361 HZ -0.08 0.08 -0.07 -0.04 7.32 7.22 3lgbB1 LEU 362 H -0.06 0.68 -0.11 -0.55 8.37 8.33 3lgbB1 LEU 362 HA -0.51 0.00 0.39 -0.75 4.35 3.48 3lgbB1 LEU 362 HB2 -0.18 0.11 0.09 -0.04 1.64 1.62 3lgbB1 LEU 362 HB3 -0.36 -0.10 -0.04 -0.04 1.64 1.11 3lgbB1 LEU 362 HG -0.18 0.14 0.03 -0.04 1.64 1.60 3lgbB1 LEU 362 HD13 -1.00 -0.02 -0.12 -0.04 0.93 -0.25 3lgbB1 LEU 362 HD23 -0.41 -0.01 -0.08 -0.04 0.89 0.35 3lgbB1 LYS 363 H -0.16 0.56 -0.17 -0.55 8.42 8.09 3lgbB1 LYS 363 HA -0.07 0.13 0.48 -0.75 4.32 4.09 3lgbB1 LYS 363 HB2 -0.61 -0.01 0.07 -0.04 1.87 1.28 3lgbB1 LYS 363 HB3 -0.30 0.13 0.16 -0.04 1.79 1.74 3lgbB1 LYS 363 HG2 -0.28 -0.00 -0.23 -0.04 1.46 0.90 3lgbB1 LYS 363 HG3 -0.49 -0.05 0.02 -0.04 1.46 0.90 3lgbB1 LYS 363 HD2 -0.51 -0.06 -0.00 -0.04 1.69 1.08 3lgbB1 LYS 363 HD3 -1.28 -0.05 -0.07 -0.04 1.68 0.23 3lgbB1 LYS 363 HE2 -0.27 -0.08 0.01 -0.04 2.99 2.61 3lgbB1 LYS 363 HE3 -0.20 -0.06 -0.02 -0.04 2.99 2.67 3lgbB1 GLY 364 H -0.25 0.49 -0.18 -0.55 8.43 7.94 3lgbB1 GLY 364 HA2 -0.15 0.01 0.35 -0.51 4.01 3.71 3lgbB1 GLY 364 HA3 -0.21 -0.04 0.35 -0.51 4.01 3.60 3lgbB1 ILE 365 H -0.53 0.35 -0.25 -0.55 8.25 7.27 3lgbB1 ILE 365 HA -0.26 0.10 0.66 -0.75 4.18 3.92 3lgbB1 ILE 365 HB -0.75 -0.03 0.10 -0.04 1.89 1.16 3lgbB1 ILE 365 HG12 -0.62 0.06 0.07 -0.04 1.49 0.97 3lgbB1 ILE 365 HG13 -0.36 -0.05 -0.30 -0.04 1.21 0.46 3lgbB1 ILE 365 HG23 -1.43 0.04 -0.03 -0.04 0.93 -0.53 3lgbB1 ILE 365 HD13 -0.50 -0.02 -0.09 -0.04 0.88 0.23 3lgbB1 GLY 366 H -0.18 0.43 -0.42 -0.55 8.43 7.71 3lgbB1 GLY 366 HA2 -0.05 0.05 0.18 -0.51 4.01 3.68 3lgbB1 GLY 366 HA3 -0.05 0.09 0.68 -0.51 4.01 4.21 3lgbB1 LEU 367 H -0.13 0.53 0.05 -0.55 8.37 8.27 3lgbB1 LEU 367 HA -0.07 0.05 0.39 -0.75 4.35 3.97 3lgbB1 LEU 367 HB2 -0.21 0.02 -0.09 -0.04 1.64 1.32 3lgbB1 LEU 367 HB3 -0.08 -0.00 -0.19 -0.04 1.64 1.32 3lgbB1 LEU 367 HG -0.10 0.02 -0.31 -0.04 1.64 1.21 3lgbB1 LEU 367 HD13 -0.14 0.01 -0.39 -0.04 0.93 0.37 3lgbB1 LEU 367 HD23 -0.41 0.00 -0.21 -0.04 0.89 0.24 3lgbB1 SER 368 H -0.02 0.11 0.17 -0.55 8.46 8.17 3lgbB1 SER 368 HA 0.06 0.21 0.44 -0.75 4.49 4.44 3lgbB1 SER 368 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.03 3lgbB1 SER 368 HB3 -0.01 0.20 0.17 -0.04 3.93 4.24 3lgbB1 ALA 369 H -0.17 0.22 0.16 -0.55 8.40 8.06 3lgbB1 ALA 369 HA -1.17 0.15 0.36 -0.75 4.34 2.93 3lgbB1 ALA 369 HB3 -0.32 0.03 0.10 -0.04 1.41 1.18 3lgbB1 ASP 370 H -0.10 0.12 -0.10 -0.55 8.40 7.77 3lgbB1 ASP 370 HA -0.04 0.10 0.37 -0.75 4.63 4.30 3lgbB1 ASP 370 HB2 -0.03 -0.01 0.08 -0.04 2.71 2.70 3lgbB1 ASP 370 HB3 -0.02 0.05 -0.01 -0.04 2.70 2.69 3lgbB1 GLU 371 H -0.06 0.08 -0.28 -0.55 8.60 7.79 3lgbB1 GLU 371 HA -0.01 0.05 0.45 -0.75 4.29 4.02 3lgbB1 GLU 371 HB2 -0.05 0.06 0.08 -0.04 2.09 2.15 3lgbB1 GLU 371 HB3 -0.04 -0.10 0.02 -0.04 1.99 1.84 3lgbB1 GLU 371 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 3lgbB1 GLU 371 HG3 -0.02 0.16 0.12 -0.04 2.34 2.56 3lgbB1 ALA 372 H -0.10 0.61 -0.33 -0.55 8.40 8.03 3lgbB1 ALA 372 HA -0.08 0.03 0.35 -0.75 4.34 3.88 3lgbB1 ALA 372 HB3 0.03 0.05 -0.03 -0.04 1.41 1.42 3lgbB1 LEU 373 H 0.01 0.52 -0.17 -0.55 8.37 8.18 3lgbB1 LEU 373 HA 0.23 0.00 0.35 -0.75 4.35 4.18 3lgbB1 LEU 373 HB2 0.07 0.13 0.13 -0.04 1.64 1.93 3lgbB1 LEU 373 HB3 0.19 -0.04 -0.01 -0.04 1.64 1.73 3lgbB1 LEU 373 HG 0.09 0.10 -0.01 -0.04 1.64 1.78 3lgbB1 LEU 373 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.92 3lgbB1 LEU 373 HD23 0.36 -0.01 0.01 -0.04 0.89 1.21 3lgbB1 LYS 374 H 0.02 0.39 -0.23 -0.55 8.42 8.05 3lgbB1 LYS 374 HA -0.05 0.02 0.39 -0.75 4.32 3.93 3lgbB1 LYS 374 HB2 0.01 0.08 0.17 -0.04 1.87 2.08 3lgbB1 LYS 374 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.72 3lgbB1 LYS 374 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 3lgbB1 LYS 374 HG3 0.00 0.16 0.06 -0.04 1.46 1.64 3lgbB1 LYS 374 HD2 0.00 -0.08 -0.00 -0.04 1.69 1.57 3lgbB1 LYS 374 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 3lgbB1 LYS 374 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3lgbB1 LYS 374 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.85 3lgbB1 PHE 375 H 0.07 0.59 -0.12 -0.55 8.34 8.33 3lgbB1 PHE 375 HA -0.09 0.06 0.37 -0.75 4.62 4.20 3lgbB1 PHE 375 HB2 -0.23 -0.07 0.10 -0.04 3.15 2.90 3lgbB1 PHE 375 HB3 -0.40 0.10 0.18 -0.04 3.06 2.90 3lgbB1 PHE 375 HD2 -1.10 0.08 -0.06 -0.04 7.28 6.15 3lgbB1 PHE 375 HE2 -1.86 -0.00 -0.14 -0.04 7.38 5.33 3lgbB1 PHE 375 HZ -0.82 0.02 -0.14 -0.04 7.32 6.35 3lgbB1 TRP 376 H -0.03 0.57 -0.14 -0.55 7.97 7.83 3lgbB1 TRP 376 HA -0.68 0.07 0.39 -0.75 4.62 3.64 3lgbB1 TRP 376 HB2 -0.41 0.04 0.09 -0.04 3.23 2.91 3lgbB1 TRP 376 HB3 -0.63 -0.04 -0.05 -0.04 3.23 2.47 3lgbB1 TRP 376 HD1 -0.64 0.05 -0.16 -0.04 7.22 6.43 3lgbB1 TRP 376 HE1 -0.17 -0.01 -0.04 -0.04 10.20 9.94 3lgbB1 TRP 376 HE3 -0.76 0.01 -0.04 -0.04 7.59 6.75 3lgbB1 TRP 376 HZ2 0.08 -0.03 -0.06 -0.04 7.44 7.39 3lgbB1 TRP 376 HZ3 0.26 -0.02 -0.10 -0.04 7.13 7.23 3lgbB1 TRP 376 HH2 0.16 -0.02 -0.04 -0.04 7.19 7.25 3lgbB1 SER 377 H -0.16 0.57 -0.10 -0.55 8.46 8.22 3lgbB1 SER 377 HA -0.73 0.00 0.36 -0.75 4.49 3.36 3lgbB1 SER 377 HB2 -0.84 0.00 0.09 -0.04 3.95 3.16 3lgbB1 SER 377 HB3 -0.29 0.00 0.12 -0.04 3.93 3.73 3lgbB1 GLU 378 H -0.19 0.59 -0.23 -0.55 8.60 8.22 3lgbB1 GLU 378 HA -0.11 0.03 0.36 -0.75 4.29 3.82 3lgbB1 GLU 378 HB2 -0.12 0.11 0.08 -0.04 2.09 2.12 3lgbB1 GLU 378 HB3 -0.11 -0.04 -0.03 -0.04 1.99 1.77 3lgbB1 GLU 378 HG2 -0.08 -0.04 -0.01 -0.04 2.34 2.17 3lgbB1 GLU 378 HG3 -0.10 0.00 0.04 -0.04 2.34 2.24 3lgbB1 ALA 379 H -0.29 0.41 -0.23 -0.55 8.40 7.75 3lgbB1 ALA 379 HA -0.09 0.04 0.42 -0.75 4.34 3.96 3lgbB1 ALA 379 HB3 -0.25 -0.02 0.01 -0.04 1.41 1.11 3lgbB1 PHE 380 H 0.07 0.41 -0.33 -0.55 8.34 7.94 3lgbB1 PHE 380 HA 0.14 0.38 0.66 -0.75 4.62 5.05 3lgbB1 PHE 380 HB2 0.12 0.02 0.20 -0.04 3.15 3.45 3lgbB1 PHE 380 HB3 0.12 -0.07 0.18 -0.04 3.06 3.24 3lgbB1 PHE 380 HD2 0.25 0.01 -0.26 -0.04 7.28 7.25 3lgbB1 PHE 380 HE2 0.04 -0.09 -0.07 -0.04 7.38 7.21 3lgbB1 PHE 380 HZ -0.01 -0.04 -0.00 -0.04 7.32 7.23 3lgbB1 THR 381 H 0.14 0.43 -0.10 -0.55 8.28 8.21 3lgbB1 THR 381 HA -0.03 0.08 0.31 -0.75 4.39 4.00 3lgbB1 THR 381 HB -0.17 -0.08 0.08 -0.04 4.32 4.11 3lgbB1 THR 381 HG23 -0.07 0.08 0.06 -0.04 1.22 1.25 3lgbB1 ASN 385 H 0.04 0.15 -0.31 -0.55 8.53 7.86 3lgbB1 ASN 385 HA -0.03 0.18 0.69 -0.75 4.76 4.84 3lgbB1 ASN 385 HB2 0.02 0.07 0.07 -0.04 2.88 3.00 3lgbB1 ASN 385 HB3 -0.01 -0.04 0.09 -0.04 2.79 2.79 3lgbB1 ASN 385 HD21 -0.06 -0.01 -0.04 -0.04 7.03 6.88 3lgbB1 ASN 385 HD22 0.07 0.03 -0.01 -0.04 7.74 7.78 3lgbB1 THR 387 HA 0.05 0.08 0.15 -0.75 4.39 3.92 3lgbB1 THR 387 HB 0.05 0.07 0.11 -0.04 4.32 4.51 3lgbB1 THR 387 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 3lgbB1 GLU 389 HA 0.09 -0.02 0.33 -0.75 4.29 3.93 3lgbB1 GLU 389 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 3lgbB1 GLU 389 HB3 0.06 -0.01 -0.01 -0.04 1.99 1.99 3lgbB1 GLU 389 HG2 0.05 -0.01 -0.23 -0.04 2.34 2.12 3lgbB1 GLU 389 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 3lgbB1 LYS 390 H 0.12 0.27 -0.75 -0.55 8.42 7.51 3lgbB1 LYS 390 HA 0.11 0.01 0.50 -0.75 4.32 4.19 3lgbB1 LYS 390 HB2 0.09 -0.01 0.06 -0.04 1.87 1.97 3lgbB1 LYS 390 HB3 0.15 0.27 0.10 -0.04 1.79 2.27 3lgbB1 LYS 390 HG2 0.26 -0.04 -0.18 -0.04 1.46 1.45 3lgbB1 LYS 390 HG3 0.12 -0.08 0.05 -0.04 1.46 1.51 3lgbB1 LYS 390 HD2 0.06 0.00 0.00 -0.04 1.69 1.71 3lgbB1 LYS 390 HD3 0.08 0.12 -0.06 -0.04 1.68 1.78 3lgbB1 LYS 390 HE2 0.03 0.04 -0.03 -0.04 2.99 3.00 3lgbB1 LYS 390 HE3 0.19 -0.05 -0.04 -0.04 2.99 3.05 3lgbB1 PHE 391 H 0.33 0.80 0.33 -0.55 8.34 9.24 3lgbB1 PHE 391 HA 0.35 0.02 0.43 -0.75 4.62 4.67 3lgbB1 PHE 391 HB2 0.18 0.24 0.13 -0.04 3.15 3.66 3lgbB1 PHE 391 HB3 0.15 -0.02 0.02 -0.04 3.06 3.17 3lgbB1 PHE 391 HD2 0.26 0.07 -0.14 -0.04 7.28 7.44 3lgbB1 PHE 391 HE2 0.14 0.01 -0.16 -0.04 7.38 7.32 3lgbB1 PHE 391 HZ 0.18 0.03 -0.03 -0.04 7.32 7.45 3lgbB1 ASN 392 H 0.29 0.24 -0.28 -0.55 8.53 8.23 3lgbB1 ASN 392 HA 0.17 -0.08 0.33 -0.75 4.76 4.42 3lgbB1 ASN 392 HB2 0.15 0.13 0.08 -0.04 2.88 3.19 3lgbB1 ASN 392 HB3 0.12 0.01 -0.00 -0.04 2.79 2.88 3lgbB1 ASN 392 HD21 0.13 0.01 -0.02 -0.04 7.03 7.11 3lgbB1 ASN 392 HD22 0.12 0.04 0.01 -0.04 7.74 7.87 3lgbB1 LYS 393 H 0.10 0.47 -0.17 -0.55 8.42 8.27 3lgbB1 LYS 393 HA 0.02 0.03 0.54 -0.75 4.32 4.15 3lgbB1 LYS 393 HB2 0.04 0.08 0.15 -0.04 1.87 2.10 3lgbB1 LYS 393 HB3 0.04 0.04 0.17 -0.04 1.79 1.99 3lgbB1 LYS 393 HG2 -0.03 -0.01 -0.15 -0.04 1.46 1.23 3lgbB1 LYS 393 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.43 3lgbB1 LYS 393 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 3lgbB1 LYS 393 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 3lgbB1 LYS 393 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3lgbB1 LYS 393 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 3lgbB1 GLU 394 H 0.05 0.63 0.01 -0.55 8.60 8.74 3lgbB1 GLU 394 HA -0.17 0.19 0.86 -0.75 4.29 4.42 3lgbB1 GLU 394 HB2 0.01 0.14 0.07 -0.04 2.09 2.26 3lgbB1 GLU 394 HB3 -0.40 -0.05 0.05 -0.04 1.99 1.55 3lgbB1 GLU 394 HG2 -0.10 -0.00 -0.06 -0.04 2.34 2.14 3lgbB1 GLU 394 HG3 -0.01 -0.04 -0.08 -0.04 2.34 2.16 3lgbB1 TYR 395 H -0.05 0.50 0.11 -0.55 8.29 8.30 3lgbB1 TYR 395 HA -0.33 0.21 1.13 -0.75 4.56 4.81 3lgbB1 TYR 395 HB2 -0.59 0.09 0.15 -0.04 3.06 2.67 3lgbB1 TYR 395 HB3 -0.38 -0.05 -0.05 -0.04 2.98 2.46 3lgbB1 TYR 395 HD2 -0.13 0.00 -0.06 -0.04 7.15 6.92 3lgbB1 TYR 395 HE2 0.02 0.00 -0.06 -0.04 6.85 6.77 3lgbB1 ARG 396 H -0.23 0.58 0.18 -0.55 8.46 8.43 3lgbB1 ARG 396 HA 0.04 0.00 0.35 -0.75 4.34 3.98 3lgbB1 ARG 396 HB2 0.09 0.00 0.04 -0.04 1.90 1.99 3lgbB1 ARG 396 HB3 0.07 0.00 0.14 -0.04 1.80 1.97 3lgbB1 ARG 396 HG2 0.13 0.00 -0.22 -0.04 1.67 1.53 3lgbB1 ARG 396 HG3 0.23 0.00 -0.01 -0.04 1.67 1.85 3lgbB1 ARG 396 HD2 0.14 0.00 -0.01 -0.04 3.22 3.31 3lgbB1 ARG 396 HD3 0.14 0.00 -0.04 -0.04 3.22 3.28 3lgbB1 TYR 397 H 0.09 0.29 -0.21 -0.55 8.29 7.92 3lgbB1 TYR 397 HA 0.03 0.07 0.32 -0.75 4.56 4.23 3lgbB1 TYR 397 HB2 -0.03 0.09 0.04 -0.04 3.06 3.12 3lgbB1 TYR 397 HB3 -0.10 0.05 -0.04 -0.04 2.98 2.86 3lgbB1 TYR 397 HD2 -0.07 0.02 -0.16 -0.04 7.15 6.90 3lgbB1 TYR 397 HE2 -0.15 0.01 -0.06 -0.04 6.85 6.61 3lgbB1 SER 398 H -0.05 0.20 -0.33 -0.55 8.46 7.73 3lgbB1 SER 398 HA -0.06 0.00 0.33 -0.75 4.49 4.01 3lgbB1 SER 398 HB2 -0.22 0.00 0.05 -0.04 3.95 3.73 3lgbB1 SER 398 HB3 -0.18 0.00 0.09 -0.04 3.93 3.80 3lgbB1 PHE 399 H -0.19 0.47 -0.20 -0.55 8.34 7.88 3lgbB1 PHE 399 HA -0.01 0.07 0.41 -0.75 4.62 4.34 3lgbB1 PHE 399 HB2 0.01 0.07 0.10 -0.04 3.15 3.29 3lgbB1 PHE 399 HB3 0.10 -0.01 -0.04 -0.04 3.06 3.07 3lgbB1 PHE 399 HD2 -0.23 -0.03 -0.11 -0.04 7.28 6.86 3lgbB1 PHE 399 HE2 -0.85 0.01 -0.09 -0.04 7.38 6.42 3lgbB1 PHE 399 HZ -1.02 0.03 -0.05 -0.04 7.32 6.24 3lgbB1 ARG 400 H 0.08 0.50 -0.08 -0.55 8.46 8.41 3lgbB1 ARG 400 HA 0.09 0.05 0.37 -0.75 4.34 4.09 3lgbB1 ARG 400 HB2 -0.08 0.09 0.09 -0.04 1.90 1.96 3lgbB1 ARG 400 HB3 -0.01 -0.03 -0.07 -0.04 1.80 1.64 3lgbB1 ARG 400 HG2 0.03 -0.03 -0.03 -0.04 1.67 1.60 3lgbB1 ARG 400 HG3 0.08 0.08 0.01 -0.04 1.67 1.81 3lgbB1 ARG 400 HD2 0.07 -0.02 -0.07 -0.04 3.22 3.15 3lgbB1 ARG 400 HD3 0.06 -0.04 -0.13 -0.04 3.22 3.07 3lgbB1 HIS 401 H -0.08 0.65 -0.16 -0.55 8.41 8.28 3lgbB1 HIS 401 HA -0.08 -0.14 0.41 -0.75 4.63 4.07 3lgbB1 HIS 401 HB2 -0.62 -0.01 0.01 -0.04 3.26 2.61 3lgbB1 HIS 401 HB3 -0.15 0.13 0.14 -0.04 3.20 3.28 3lgbB1 HIS 401 HD2 0.06 -0.07 -0.16 -0.04 6.97 6.76 3lgbB1 HIS 401 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.63 3lgbB1 ASN 402 H 0.14 0.42 -0.29 -0.55 8.53 8.26 3lgbB1 ASN 402 HA 0.09 -0.00 0.36 -0.75 4.76 4.44 3lgbB1 ASN 402 HB2 0.24 0.23 0.10 -0.04 2.88 3.40 3lgbB1 ASN 402 HB3 0.01 -0.02 -0.03 -0.04 2.79 2.72 3lgbB1 ASN 402 HD21 -0.08 -0.08 -0.08 -0.04 7.03 6.75 3lgbB1 ASN 402 HD22 0.15 -0.01 -0.04 -0.04 7.74 7.81 3lgbB1 TYR 403 H 0.27 0.30 -0.52 -0.55 8.29 7.78 3lgbB1 TYR 403 HA 0.01 0.17 0.68 -0.75 4.56 4.67 3lgbB1 TYR 403 HB2 0.03 0.06 0.14 -0.04 3.06 3.24 3lgbB1 TYR 403 HB3 0.01 -0.06 0.14 -0.04 2.98 3.03 3lgbB1 TYR 403 HD2 0.04 0.10 -0.00 -0.04 7.15 7.25 3lgbB1 TYR 403 HE2 0.03 0.06 -0.06 -0.04 6.85 6.84 3lgbB1 GLY 404 H 0.02 0.45 -0.30 -0.55 8.43 8.06 3lgbB1 GLY 404 HA2 -0.13 0.05 0.04 -0.51 4.01 3.47 3lgbB1 GLY 404 HA3 -0.08 0.06 0.08 -0.51 4.01 3.57 3lgbB1 LEU 405 H 0.03 0.34 -0.11 -0.55 8.37 8.08 3lgbB1 LEU 405 HA 0.02 0.21 0.60 -0.75 4.35 4.42 3lgbB1 LEU 405 HB2 0.02 -0.01 -0.08 -0.04 1.64 1.53 3lgbB1 LEU 405 HB3 0.02 -0.06 0.06 -0.04 1.64 1.62 3lgbB1 LEU 405 HG 0.11 0.09 -0.25 -0.04 1.64 1.54 3lgbB1 LEU 405 HD13 0.01 -0.04 -0.00 -0.04 0.93 0.85 3lgbB1 LEU 405 HD23 0.04 0.02 -0.10 -0.04 0.89 0.80 3lgbB1 GLU 406 H -0.00 0.13 -0.17 -0.55 8.60 8.00 3lgbB1 GLU 406 HA 0.06 0.24 0.85 -0.75 4.29 4.68 3lgbB1 GLU 406 HB2 -0.08 -0.05 -0.08 -0.04 2.09 1.84 3lgbB1 GLU 406 HB3 -0.06 -0.02 -0.02 -0.04 1.99 1.84 3lgbB1 GLU 406 HG2 -0.15 -0.10 -0.62 -0.04 2.34 1.44 3lgbB1 GLU 406 HG3 -0.81 0.04 -0.12 -0.04 2.34 1.41 3lgbB1 GLY 407 H 0.19 0.14 0.10 -0.55 8.43 8.31 3lgbB1 GLY 407 HA2 0.14 0.07 0.35 -0.51 4.01 4.06 3lgbB1 GLY 407 HA3 0.23 -0.02 0.41 -0.51 4.01 4.12 3lgbB1 ASN 408 H 0.15 0.09 0.20 -0.55 8.53 8.43 3lgbB1 ASN 408 HA 0.04 0.11 0.35 -0.75 4.76 4.51 3lgbB1 ASN 408 HB2 0.08 -0.04 0.11 -0.04 2.88 3.00 3lgbB1 ASN 408 HB3 0.02 0.04 0.08 -0.04 2.79 2.89 3lgbB1 ASN 408 HD21 0.06 0.00 0.01 -0.04 7.03 7.06 3lgbB1 ASN 408 HD22 0.07 0.01 0.02 -0.04 7.74 7.80 3lgbB1 ARG 409 H 0.03 0.47 -0.41 -0.55 8.46 8.00 3lgbB1 ARG 409 HA -0.04 -0.04 0.03 -0.75 4.34 3.52 3lgbB1 ARG 409 HB2 -0.01 0.05 -0.20 -0.04 1.90 1.70 3lgbB1 ARG 409 HB3 -0.03 0.07 0.16 -0.04 1.80 1.96 3lgbB1 ARG 409 HG2 0.01 -0.03 -0.38 -0.04 1.67 1.24 3lgbB1 ARG 409 HG3 0.03 0.08 -0.44 -0.04 1.67 1.29 3lgbB1 ARG 409 HD2 0.02 -0.05 -0.12 -0.04 3.22 3.03 3lgbB1 ARG 409 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 3lgbB1 ILE 410 H -0.21 -0.00 -0.13 -0.55 8.25 7.36 3lgbB1 ILE 410 HA -0.23 0.13 0.58 -0.75 4.18 3.90 3lgbB1 ILE 410 HB -0.87 -0.06 0.07 -0.04 1.89 0.99 3lgbB1 ILE 410 HG12 -0.12 0.06 -0.06 -0.04 1.49 1.31 3lgbB1 ILE 410 HG13 -0.11 0.00 -0.25 -0.04 1.21 0.81 3lgbB1 ILE 410 HG23 -0.49 -0.00 -0.22 -0.04 0.93 0.18 3lgbB1 ILE 410 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 3lgbB1 ASN 411 H -0.20 0.18 0.07 -0.55 8.53 8.03 3lgbB1 ASN 411 HA -0.17 0.12 0.43 -0.75 4.76 4.40 3lgbB1 ASN 411 HB2 -0.09 0.05 0.05 -0.04 2.88 2.85 3lgbB1 ASN 411 HB3 -0.09 -0.07 0.16 -0.04 2.79 2.75 3lgbB1 ASN 411 HD21 -0.06 -0.00 -0.03 -0.04 7.03 6.90 3lgbB1 ASN 411 HD22 -0.05 -0.06 0.00 -0.04 7.74 7.59 3lgbB1 TYR 412 H -0.26 0.33 0.02 -0.55 8.29 7.82 3lgbB1 TYR 412 HA 0.01 -0.10 0.30 -0.75 4.56 4.01 3lgbB1 TYR 412 HB2 -0.06 0.12 0.12 -0.04 3.06 3.20 3lgbB1 TYR 412 HB3 0.05 0.00 -0.03 -0.04 2.98 2.96 3lgbB1 TYR 412 HD2 -0.05 0.04 0.07 -0.04 7.15 7.16 3lgbB1 TYR 412 HE2 -0.40 -0.01 0.01 -0.04 6.85 6.41 3lgbB1 LYS 413 H 0.16 0.00 0.15 -0.55 8.42 8.18 3lgbB1 LYS 413 HA 0.05 0.17 0.53 -0.75 4.32 4.33 3lgbB1 LYS 413 HB2 0.15 -0.10 0.10 -0.04 1.87 1.97 3lgbB1 LYS 413 HB3 0.14 0.07 0.02 -0.04 1.79 1.98 3lgbB1 LYS 413 HG2 0.03 0.08 0.04 -0.04 1.46 1.57 3lgbB1 LYS 413 HG3 0.05 -0.02 0.08 -0.04 1.46 1.52 3lgbB1 LYS 413 HD2 0.08 -0.01 0.02 -0.04 1.69 1.75 3lgbB1 LYS 413 HD3 0.03 0.00 0.02 -0.04 1.68 1.70 3lgbB1 LYS 413 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 3lgbB1 LYS 413 HE3 0.09 -0.03 0.02 -0.04 2.99 3.03 3lgbB1 PRO 414 HA -0.03 -0.00 0.36 -0.51 4.44 4.25 3lgbB1 PRO 414 HB2 0.32 -0.09 -0.05 -0.04 2.28 2.42 3lgbB1 PRO 414 HB3 0.07 0.02 -0.11 -0.04 2.02 1.97 3lgbB1 PRO 414 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.07 3lgbB1 PRO 414 HG3 -0.07 0.21 0.13 -0.04 2.03 2.26 3lgbB1 PRO 414 HD2 0.08 0.02 0.18 -0.04 3.68 3.92 3lgbB1 PRO 414 HD3 -0.00 0.25 0.24 -0.04 3.65 4.10 3lgbB1 TRP 415 H 0.01 0.10 0.13 -0.55 7.97 7.67 3lgbB1 TRP 415 HA -0.02 0.09 0.54 -0.75 4.62 4.47 3lgbB1 TRP 415 HB2 -0.02 -0.03 0.10 -0.04 3.23 3.24 3lgbB1 TRP 415 HB3 -0.04 -0.01 -0.01 -0.04 3.23 3.13 3lgbB1 TRP 415 HD1 0.03 0.15 -0.14 -0.04 7.22 7.22 3lgbB1 TRP 415 HE1 0.01 0.02 -0.05 -0.04 10.20 10.14 3lgbB1 TRP 415 HE3 0.01 -0.05 -0.01 -0.04 7.59 7.50 3lgbB1 TRP 415 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.37 3lgbB1 TRP 415 HZ3 0.05 -0.01 0.05 -0.04 7.13 7.17 3lgbB1 TRP 415 HH2 0.12 -0.04 0.05 -0.04 7.19 7.27 3lgbB1 ASP 416 H 0.02 0.10 0.22 -0.55 8.40 8.19 3lgbB1 ASP 416 HA -0.76 0.10 0.85 -0.75 4.63 4.07 3lgbB1 ASP 416 HB2 -0.02 0.19 0.37 -0.04 2.71 3.20 3lgbB1 ASP 416 HB3 -0.04 0.11 0.17 -0.04 2.70 2.89 3lgbB1 CYS 417 H -0.00 0.56 0.20 -0.55 8.50 8.71 3lgbB1 CYS 417 HA 0.04 0.08 0.40 -0.75 4.58 4.34 3lgbB1 CYS 417 HB2 0.08 0.05 0.09 -0.04 2.97 3.15 3lgbB1 CYS 417 HB3 0.09 0.01 0.00 -0.04 2.97 3.02 3lgbB1 HIS 418 H 0.12 0.15 -0.05 -0.55 8.41 8.09 3lgbB1 HIS 418 HA -0.00 0.10 0.39 -0.75 4.63 4.36 3lgbB1 HIS 418 HB2 -0.01 0.03 0.11 -0.04 3.26 3.36 3lgbB1 HIS 418 HB3 -0.03 -0.06 0.09 -0.04 3.20 3.16 3lgbB1 HIS 418 HD2 -0.05 -0.02 -0.13 -0.04 6.97 6.72 3lgbB1 HIS 418 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 3lgbB1 THR 419 H 0.02 0.01 -0.29 -0.55 8.28 7.47 3lgbB1 THR 419 HA -0.29 0.10 0.40 -0.75 4.39 3.85 3lgbB1 THR 419 HB -0.09 0.00 0.14 -0.04 4.32 4.33 3lgbB1 THR 419 HG23 -0.83 0.03 -0.08 -0.04 1.22 0.30 3lgbB1 ILE 420 H -0.02 0.51 -0.10 -0.55 8.25 8.09 3lgbB1 ILE 420 HA 0.02 0.00 0.43 -0.75 4.18 3.88 3lgbB1 ILE 420 HB 0.05 0.04 0.14 -0.04 1.89 2.08 3lgbB1 ILE 420 HG12 0.45 -0.04 0.02 -0.04 1.49 1.88 3lgbB1 ILE 420 HG13 0.35 0.00 -0.06 -0.04 1.21 1.47 3lgbB1 ILE 420 HG23 0.07 -0.03 -0.22 -0.04 0.93 0.72 3lgbB1 ILE 420 HD13 0.10 -0.02 -0.14 -0.04 0.88 0.78 3lgbB1 LEU 421 H -0.06 0.63 -0.13 -0.55 8.37 8.26 3lgbB1 LEU 421 HA -0.06 -0.02 0.36 -0.75 4.35 3.87 3lgbB1 LEU 421 HB2 -0.06 0.09 0.12 -0.04 1.64 1.75 3lgbB1 LEU 421 HB3 -0.02 0.00 0.04 -0.04 1.64 1.63 3lgbB1 LEU 421 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 3lgbB1 LEU 421 HD13 0.16 -0.04 -0.10 -0.04 0.93 0.90 3lgbB1 LEU 421 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.79 3lgbB1 SER 422 H -0.25 0.27 -0.40 -0.55 8.46 7.54 3lgbB1 SER 422 HA -0.17 0.02 0.44 -0.75 4.49 4.02 3lgbB1 SER 422 HB2 -0.23 -0.09 0.09 -0.04 3.95 3.69 3lgbB1 SER 422 HB3 -0.41 0.04 0.11 -0.04 3.93 3.63 3lgbB1 LYS 423 H -0.22 0.29 -0.36 -0.55 8.42 7.57 3lgbB1 LYS 423 HA -0.33 0.01 0.46 -0.75 4.32 3.70 3lgbB1 LYS 423 HB2 -0.15 0.07 0.02 -0.04 1.87 1.78 3lgbB1 LYS 423 HB3 -0.70 -0.07 0.08 -0.04 1.79 1.05 3lgbB1 LYS 423 HG2 -0.47 0.24 0.12 -0.04 1.46 1.31 3lgbB1 LYS 423 HG3 -0.37 -0.14 0.04 -0.04 1.46 0.96 3lgbB1 LYS 423 HD2 -0.33 -0.07 0.02 -0.04 1.69 1.26 3lgbB1 LYS 423 HD3 -0.41 0.04 -0.07 -0.04 1.68 1.20 3lgbB1 LYS 423 HE2 -0.98 0.10 -0.07 -0.04 2.99 2.01 3lgbB1 LYS 423 HE3 -2.39 -0.07 -0.06 -0.04 2.99 0.43 3lgbB1 PRO 424 HA -0.08 0.02 0.41 -0.51 4.44 4.29 3lgbB1 PRO 424 HB2 -0.05 -0.01 -0.00 -0.04 2.28 2.17 3lgbB1 PRO 424 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 3lgbB1 PRO 424 HG2 -0.10 -0.04 0.08 -0.04 2.03 1.93 3lgbB1 PRO 424 HG3 -0.10 0.06 0.10 -0.04 2.03 2.05 3lgbB1 PRO 424 HD2 -1.25 -0.01 0.17 -0.04 3.68 2.55 3lgbB1 PRO 424 HD3 -0.39 0.13 0.21 -0.04 3.65 3.56 3lgbB1 ARG 425 H -0.02 0.03 0.15 -0.55 8.46 8.06 3lgbB1 ARG 425 HA -0.04 0.11 0.38 -0.75 4.34 4.04 3lgbB1 ARG 425 HB2 -0.01 -0.08 0.02 -0.04 1.90 1.79 3lgbB1 ARG 425 HB3 -0.04 0.09 0.02 -0.04 1.80 1.84 3lgbB1 ARG 425 HG2 -0.03 -0.01 0.12 -0.04 1.67 1.71 3lgbB1 ARG 425 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 3lgbB1 ARG 425 HD2 -0.04 0.01 0.02 -0.04 3.22 3.16 3lgbB1 ARG 425 HD3 -0.05 0.07 0.04 -0.04 3.22 3.24 3lgbB1 PRO 426 HA -0.06 -0.06 0.41 -0.51 4.44 4.21 3lgbB1 PRO 426 HB2 -0.21 0.14 -0.15 -0.04 2.28 2.01 3lgbB1 PRO 426 HB3 -0.74 -0.08 -0.09 -0.04 2.02 1.07 3lgbB1 PRO 426 HG2 -0.13 0.01 0.03 -0.04 2.03 1.91 3lgbB1 PRO 426 HG3 -0.24 0.16 0.02 -0.04 2.03 1.93 3lgbB1 PRO 426 HD2 -0.12 0.04 0.17 -0.04 3.68 3.73 3lgbB1 PRO 426 HD3 -0.26 0.12 0.07 -0.04 3.65 3.54 3lgbB1 GLY 427 H 0.04 0.02 0.10 -0.55 8.43 8.05 3lgbB1 GLY 427 HA2 -0.01 0.21 0.76 -0.51 4.01 4.46 3lgbB1 GLY 427 HA3 0.02 0.02 0.32 -0.51 4.01 3.85 3lgbB1 ARG 428 H -0.00 0.11 0.13 -0.55 8.46 8.14 3lgbB1 ARG 428 HA -0.05 0.06 0.46 -0.75 4.34 4.06 3lgbB1 ARG 428 HB2 0.01 -0.01 0.15 -0.04 1.90 2.00 3lgbB1 ARG 428 HB3 -0.00 0.04 0.05 -0.04 1.80 1.85 3lgbB1 ARG 428 HG2 -0.02 0.04 0.06 -0.04 1.67 1.71 3lgbB1 ARG 428 HG3 -0.01 -0.02 0.11 -0.04 1.67 1.70 3lgbB1 ARG 428 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 3lgbB1 ARG 428 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22 3lgbB1 GLY 429 H -0.09 0.17 0.20 -0.55 8.43 8.17 3lgbB1 GLY 429 HA2 0.08 0.04 0.33 -0.51 4.01 3.95 3lgbB1 GLY 429 HA3 0.07 0.10 0.50 -0.51 4.01 4.18 3lgbB1 ASP 430 H -0.09 0.54 -0.19 -0.55 8.40 8.12 3lgbB1 ASP 430 HA 0.20 0.01 0.84 -0.75 4.63 4.92 3lgbB1 ASP 430 HB2 -0.04 0.21 0.08 -0.04 2.71 2.92 3lgbB1 ASP 430 HB3 0.11 -0.11 0.01 -0.04 2.70 2.66 3lgbB1 TYR 431 H 0.33 -0.07 0.16 -0.55 8.29 8.16 3lgbB1 TYR 431 HA 0.09 0.27 0.80 -0.75 4.56 4.96 3lgbB1 TYR 431 HB2 0.14 -0.08 -0.02 -0.04 3.06 3.06 3lgbB1 TYR 431 HB3 0.11 0.07 -0.12 -0.04 2.98 3.00 3lgbB1 TYR 431 HD2 0.14 -0.01 -0.14 -0.04 7.15 7.09 3lgbB1 TYR 431 HE2 0.08 0.03 -0.10 -0.04 6.85 6.81 3lgbB1 HIS 432 H 0.27 -0.15 0.04 -0.55 8.41 8.03 3lgbB1 HIS 432 HA 0.12 0.16 0.53 -0.75 4.63 4.69 3lgbB1 HIS 432 HB2 0.22 0.04 -0.02 -0.04 3.26 3.47 3lgbB1 HIS 432 HB3 0.22 -0.17 -0.20 -0.04 3.20 3.00 3lgbB1 HIS 432 HD2 0.00 0.08 -0.21 -0.04 6.97 6.80 3lgbB1 HIS 432 HE1 0.16 -0.03 -0.10 -0.04 7.75 7.74 3lgbB1 GLY 433 H 0.21 0.07 0.10 -0.55 8.43 8.27 3lgbB1 GLY 433 HA2 0.02 0.15 0.19 -0.51 4.01 3.86 3lgbB1 GLY 433 HA3 -0.12 0.20 0.72 -0.51 4.01 4.30 3lgbB1 CYS 434 H -0.15 0.26 0.08 -0.55 8.50 8.14 3lgbB1 CYS 434 HA -0.16 0.21 0.87 -0.75 4.58 4.76 3lgbB1 CYS 434 HB2 -0.04 0.06 -0.08 -0.04 2.97 2.87 3lgbB1 CYS 434 HB3 -0.18 0.04 0.12 -0.04 2.97 2.92 3lgbB1 PRO 435 HA -1.00 0.08 0.29 -0.51 4.44 3.30 3lgbB1 PRO 435 HB2 -1.42 0.00 -0.06 -0.04 2.28 0.76 3lgbB1 PRO 435 HB3 -3.23 0.10 -0.02 -0.04 2.02 -1.17 3lgbB1 PRO 435 HG2 -0.79 0.09 -0.38 -0.04 2.03 0.91 3lgbB1 PRO 435 HG3 -0.81 0.16 -0.11 -0.04 2.03 1.23 3lgbB1 PRO 435 HD2 -0.41 -0.04 0.09 -0.04 3.68 3.28 3lgbB1 PRO 435 HD3 -0.32 0.30 -0.01 -0.04 3.65 3.59 3lgbB1 PHE 436 H -0.32 0.04 -0.32 -0.55 8.34 7.19 3lgbB1 PHE 436 HA -0.06 0.13 0.34 -0.75 4.62 4.28 3lgbB1 PHE 436 HB2 0.02 -0.09 0.02 -0.04 3.15 3.06 3lgbB1 PHE 436 HB3 0.16 0.04 0.03 -0.04 3.06 3.25 3lgbB1 PHE 436 HD2 -0.02 -0.02 -0.04 -0.04 7.28 7.16 3lgbB1 PHE 436 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.28 3lgbB1 PHE 436 HZ 0.03 0.10 -0.03 -0.04 7.32 7.38 3lgbB1 ARG 437 H -0.32 0.18 -0.27 -0.55 8.46 7.50 3lgbB1 ARG 437 HA -0.35 0.18 0.75 -0.75 4.34 4.17 3lgbB1 ARG 437 HB2 -1.72 -0.12 0.05 -0.04 1.90 0.06 3lgbB1 ARG 437 HB3 -0.47 0.02 0.13 -0.04 1.80 1.44 3lgbB1 ARG 437 HG2 -0.19 0.05 -0.19 -0.04 1.67 1.30 3lgbB1 ARG 437 HG3 -0.32 0.01 0.04 -0.04 1.67 1.36 3lgbB1 ARG 437 HD2 -0.07 0.02 0.00 -0.04 3.22 3.13 3lgbB1 ARG 437 HD3 -0.21 -0.05 0.03 -0.04 3.22 2.94 3lgbB1 ASP 438 H -0.23 0.37 0.10 -0.55 8.40 8.10 3lgbB1 ASP 438 HA -0.02 0.14 0.52 -0.75 4.63 4.52 3lgbB1 ASP 438 HB2 -0.12 -0.06 -0.14 -0.04 2.71 2.35 3lgbB1 ASP 438 HB3 0.00 0.05 0.00 -0.04 2.70 2.71 3lgbB1 TRP 439 H 0.06 0.48 -0.06 -0.55 7.97 7.89 3lgbB1 TRP 439 HA -0.04 0.10 0.76 -0.75 4.62 4.69 3lgbB1 TRP 439 HB2 -0.07 0.16 0.02 -0.04 3.23 3.30 3lgbB1 TRP 439 HB3 -0.03 -0.10 0.00 -0.04 3.23 3.06 3lgbB1 TRP 439 HD1 -0.08 0.06 -0.39 -0.04 7.22 6.76 3lgbB1 TRP 439 HE1 -0.06 0.07 -0.10 -0.04 10.20 10.06 3lgbB1 TRP 439 HE3 -0.10 -0.04 -0.23 -0.04 7.59 7.18 3lgbB1 TRP 439 HZ2 0.00 0.05 -0.05 -0.04 7.44 7.41 3lgbB1 TRP 439 HZ3 -0.07 0.04 -0.09 -0.04 7.13 6.97 3lgbB1 TRP 439 HH2 -0.03 0.07 -0.06 -0.04 7.19 7.13 3lgbB1 SER 440 H 0.11 0.05 0.14 -0.55 8.46 8.22 3lgbB1 SER 440 HA 0.12 0.21 0.47 -0.75 4.49 4.54 3lgbB1 SER 440 HB2 0.05 -0.03 0.14 -0.04 3.95 4.06 3lgbB1 SER 440 HB3 0.03 0.14 0.13 -0.04 3.93 4.20 3lgbB1 HIS 441 H 0.18 0.20 0.15 -0.55 8.41 8.40 3lgbB1 HIS 441 HA 0.11 0.14 0.39 -0.75 4.63 4.51 3lgbB1 HIS 441 HB2 0.06 -0.03 0.13 -0.04 3.26 3.38 3lgbB1 HIS 441 HB3 0.06 0.02 0.01 -0.04 3.20 3.26 3lgbB1 HIS 441 HD2 0.11 0.07 -0.08 -0.04 6.97 7.02 3lgbB1 HIS 441 HE1 0.06 0.03 -0.00 -0.04 7.75 7.80 3lgbB1 GLU 442 H 0.12 0.06 -0.18 -0.55 8.60 8.05 3lgbB1 GLU 442 HA 0.06 0.10 0.37 -0.75 4.29 4.08 3lgbB1 GLU 442 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 3lgbB1 GLU 442 HB3 0.03 -0.06 0.07 -0.04 1.99 1.98 3lgbB1 GLU 442 HG2 -0.01 0.04 -0.27 -0.04 2.34 2.06 3lgbB1 GLU 442 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 3lgbB1 ARG 443 H 0.04 0.05 -0.24 -0.55 8.46 7.76 3lgbB1 ARG 443 HA -0.08 0.09 0.37 -0.75 4.34 3.96 3lgbB1 ARG 443 HB2 -0.18 -0.06 0.09 -0.04 1.90 1.71 3lgbB1 ARG 443 HB3 -0.08 0.06 0.04 -0.04 1.80 1.79 3lgbB1 ARG 443 HG2 -0.64 0.02 -0.09 -0.04 1.67 0.92 3lgbB1 ARG 443 HG3 -0.38 0.01 0.03 -0.04 1.67 1.28 3lgbB1 ARG 443 HD2 -0.66 -0.01 -0.00 -0.04 3.22 2.51 3lgbB1 ARG 443 HD3 -1.69 -0.02 -0.02 -0.04 3.22 1.45 3lgbB1 LEU 444 H 0.20 0.53 -0.18 -0.55 8.37 8.37 3lgbB1 LEU 444 HA 0.35 0.03 0.34 -0.75 4.35 4.33 3lgbB1 LEU 444 HB2 0.14 0.03 0.06 -0.04 1.64 1.84 3lgbB1 LEU 444 HB3 0.13 -0.02 -0.08 -0.04 1.64 1.62 3lgbB1 LEU 444 HG 0.36 -0.02 -0.13 -0.04 1.64 1.80 3lgbB1 LEU 444 HD13 0.16 0.02 -0.14 -0.04 0.93 0.93 3lgbB1 LEU 444 HD23 -0.23 -0.02 -0.21 -0.04 0.89 0.39 3lgbB1 SER 445 H 0.10 0.63 -0.16 -0.55 8.46 8.48 3lgbB1 SER 445 HA 0.07 -0.01 0.33 -0.75 4.49 4.13 3lgbB1 SER 445 HB2 0.06 0.09 0.13 -0.04 3.95 4.19 3lgbB1 SER 445 HB3 0.05 -0.05 -0.01 -0.04 3.93 3.88 3lgbB1 ALA 446 H 0.05 0.43 -0.19 -0.55 8.40 8.14 3lgbB1 ALA 446 HA 0.03 0.01 0.40 -0.75 4.34 4.02 3lgbB1 ALA 446 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 3lgbB1 GLU 447 H 0.10 0.47 -0.15 -0.55 8.60 8.47 3lgbB1 GLU 447 HA 0.09 0.02 0.37 -0.75 4.29 4.02 3lgbB1 GLU 447 HB2 0.27 -0.03 0.08 -0.04 2.09 2.37 3lgbB1 GLU 447 HB3 0.25 0.08 0.16 -0.04 1.99 2.44 3lgbB1 GLU 447 HG2 0.26 -0.10 -0.05 -0.04 2.34 2.40 3lgbB1 GLU 447 HG3 0.15 0.06 -0.24 -0.04 2.34 2.27 3lgbB1 LEU 448 H 0.10 0.55 -0.09 -0.55 8.37 8.39 3lgbB1 LEU 448 HA 0.09 0.08 0.39 -0.75 4.35 4.16 3lgbB1 LEU 448 HB2 0.08 -0.00 0.09 -0.04 1.64 1.77 3lgbB1 LEU 448 HB3 0.09 -0.06 0.04 -0.04 1.64 1.67 3lgbB1 LEU 448 HG 0.13 0.21 0.03 -0.04 1.64 1.97 3lgbB1 LEU 448 HD13 0.15 -0.04 -0.09 -0.04 0.93 0.90 3lgbB1 LEU 448 HD23 0.18 -0.01 -0.06 -0.04 0.89 0.96 3lgbB1 ARG 449 H 0.05 0.51 -0.15 -0.55 8.46 8.33 3lgbB1 ARG 449 HA 0.03 0.07 0.41 -0.75 4.34 4.10 3lgbB1 ARG 449 HB2 0.03 0.09 0.17 -0.04 1.90 2.16 3lgbB1 ARG 449 HB3 0.03 -0.06 -0.01 -0.04 1.80 1.71 3lgbB1 ARG 449 HG2 0.03 0.00 0.01 -0.04 1.67 1.67 3lgbB1 ARG 449 HG3 0.04 0.05 0.01 -0.04 1.67 1.72 3lgbB1 ARG 449 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 3lgbB1 ARG 449 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.10 3lgbB1 SER 450 H 0.04 0.37 -0.26 -0.55 8.46 8.06 3lgbB1 SER 450 HA 0.03 -0.03 0.21 -0.75 4.49 3.94 3lgbB1 SER 450 HB2 0.03 -0.10 0.10 -0.04 3.95 3.94 3lgbB1 SER 450 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 3lgbB1 LYS 452 HA 0.01 0.03 0.18 -0.75 4.32 3.79 3lgbB1 LYS 452 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 3lgbB1 LYS 452 HB3 0.00 -0.12 0.18 -0.04 1.79 1.81 3lgbB1 LYS 452 HG2 0.00 -0.06 0.08 -0.04 1.46 1.43 3lgbB1 LYS 452 HG3 0.00 0.16 0.39 -0.04 1.46 1.97 3lgbB1 LYS 452 HD2 -0.01 0.03 0.08 -0.04 1.69 1.75 3lgbB1 LYS 452 HD3 -0.01 -0.07 0.06 -0.04 1.68 1.62 3lgbB1 LYS 452 HE2 -0.00 -0.05 0.05 -0.04 2.99 2.94 3lgbB1 LYS 452 HE3 -0.00 0.07 0.08 -0.04 2.99 3.10 3lgbB1 LEU 453 H 0.03 0.58 0.24 -0.55 8.37 8.68 3lgbB1 LEU 453 HA 0.02 0.01 0.55 -0.75 4.35 4.18 3lgbB1 LEU 453 HB2 0.05 0.06 -0.01 -0.04 1.64 1.70 3lgbB1 LEU 453 HB3 0.04 -0.18 -0.03 -0.04 1.64 1.43 3lgbB1 LEU 453 HG 0.06 0.14 0.07 -0.04 1.64 1.87 3lgbB1 LEU 453 HD13 0.07 -0.04 -0.10 -0.04 0.93 0.82 3lgbB1 LEU 453 HD23 0.03 0.03 -0.06 -0.04 0.89 0.84 3lgbB1 THR 454 H 0.02 0.06 0.16 -0.55 8.28 7.97 3lgbB1 THR 454 HA 0.02 0.22 0.55 -0.75 4.39 4.43 3lgbB1 THR 454 HB 0.01 -0.08 0.17 -0.04 4.32 4.38 3lgbB1 THR 454 HG23 0.01 0.07 0.06 -0.04 1.22 1.32 3lgbB1 GLN 455 H 0.02 0.19 0.16 -0.55 8.47 8.29 3lgbB1 GLN 455 HA 0.02 0.15 0.37 -0.75 4.36 4.15 3lgbB1 GLN 455 HB2 0.02 0.08 0.13 -0.04 2.15 2.35 3lgbB1 GLN 455 HB3 0.02 -0.04 0.12 -0.04 2.02 2.08 3lgbB1 GLN 455 HG2 0.02 0.02 -0.01 -0.04 2.40 2.39 3lgbB1 GLN 455 HG3 0.02 -0.04 -0.10 -0.04 2.39 2.23 3lgbB1 GLN 455 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 3lgbB1 GLN 455 HE22 0.03 -0.06 -0.00 -0.04 7.69 7.62 3lgbB1 ALA 456 H 0.02 0.10 -0.09 -0.55 8.40 7.88 3lgbB1 ALA 456 HA 0.01 0.09 0.37 -0.75 4.34 4.06 3lgbB1 ALA 456 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3lgbB1 GLN 457 H 0.02 0.06 -0.33 -0.55 8.47 7.67 3lgbB1 GLN 457 HA 0.02 0.05 0.37 -0.75 4.36 4.04 3lgbB1 GLN 457 HB2 0.03 0.02 0.10 -0.04 2.15 2.26 3lgbB1 GLN 457 HB3 0.03 0.13 -0.06 -0.04 2.02 2.08 3lgbB1 GLN 457 HG2 0.02 0.11 -0.19 -0.04 2.40 2.30 3lgbB1 GLN 457 HG3 0.02 -0.21 -0.01 -0.04 2.39 2.15 3lgbB1 GLN 457 HE21 0.01 -0.02 -0.14 -0.04 6.97 6.79 3lgbB1 GLN 457 HE22 0.02 0.49 0.06 -0.04 7.69 8.22 3lgbB1 ILE 458 H 0.03 0.57 -0.18 -0.55 8.25 8.12 3lgbB1 ILE 458 HA 0.04 0.04 0.35 -0.75 4.18 3.86 3lgbB1 ILE 458 HB 0.03 0.06 0.11 -0.04 1.89 2.05 3lgbB1 ILE 458 HG12 0.06 -0.04 -0.07 -0.04 1.49 1.39 3lgbB1 ILE 458 HG13 0.04 0.09 -0.16 -0.04 1.21 1.14 3lgbB1 ILE 458 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 3lgbB1 ILE 458 HD13 0.04 0.01 -0.19 -0.04 0.88 0.69 3lgbB1 ILE 459 H 0.02 0.58 -0.13 -0.55 8.25 8.17 3lgbB1 ILE 459 HA 0.01 -0.02 0.38 -0.75 4.18 3.79 3lgbB1 ILE 459 HB 0.02 0.10 0.16 -0.04 1.89 2.12 3lgbB1 ILE 459 HG12 0.03 -0.04 0.02 -0.04 1.49 1.45 3lgbB1 ILE 459 HG13 0.02 0.04 0.05 -0.04 1.21 1.28 3lgbB1 ILE 459 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 3lgbB1 ILE 459 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.75 3lgbB1 SER 460 H 0.01 0.45 -0.24 -0.55 8.46 8.14 3lgbB1 SER 460 HA 0.00 -0.03 0.38 -0.75 4.49 4.08 3lgbB1 SER 460 HB2 0.01 -0.06 0.17 -0.04 3.95 4.02 3lgbB1 SER 460 HB3 0.01 0.15 0.22 -0.04 3.93 4.27 3lgbB1 VAL 461 H 0.02 0.54 -0.08 -0.55 8.24 8.16 3lgbB1 VAL 461 HA -0.02 -0.01 0.48 -0.75 4.13 3.83 3lgbB1 VAL 461 HB 0.06 0.11 0.16 -0.04 2.12 2.41 3lgbB1 VAL 461 HG13 0.13 -0.03 -0.09 -0.04 0.97 0.95 3lgbB1 VAL 461 HG23 0.05 0.06 -0.00 -0.04 0.95 1.01 3lgbB1 LEU 462 H -0.01 0.72 -0.03 -0.55 8.37 8.50 3lgbB1 LEU 462 HA -0.12 -0.01 0.39 -0.75 4.35 3.85 3lgbB1 LEU 462 HB2 -0.07 0.07 0.11 -0.04 1.64 1.71 3lgbB1 LEU 462 HB3 -0.40 -0.07 0.05 -0.04 1.64 1.17 3lgbB1 LEU 462 HG -0.06 0.22 0.02 -0.04 1.64 1.79 3lgbB1 LEU 462 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.76 3lgbB1 LEU 462 HD23 -0.36 -0.03 -0.02 -0.04 0.89 0.44 3lgbB1 ASP 463 H -0.00 0.68 -0.15 -0.55 8.40 8.39 3lgbB1 ASP 463 HA 0.04 -0.02 0.43 -0.75 4.63 4.32 3lgbB1 ASP 463 HB2 0.00 0.20 0.19 -0.04 2.71 3.06 3lgbB1 ASP 463 HB3 0.01 -0.07 0.00 -0.04 2.70 2.60 3lgbB1 SER 464 H -0.01 0.50 -0.17 -0.55 8.46 8.23 3lgbB1 SER 464 HA -0.05 -0.01 0.44 -0.75 4.49 4.12 3lgbB1 SER 464 HB2 -0.06 0.18 0.18 -0.04 3.95 4.21 3lgbB1 SER 464 HB3 -0.09 -0.04 0.05 -0.04 3.93 3.81 3lgbB1 CYS 465 H 0.03 0.51 -0.10 -0.55 8.50 8.39 3lgbB1 CYS 465 HA 0.18 -0.10 0.26 -0.75 4.58 4.17 3lgbB1 CYS 465 HB2 0.09 0.09 0.19 -0.04 2.97 3.29 3lgbB1 CYS 465 HB3 0.31 0.12 0.05 -0.04 2.97 3.41 3lgbB1 GLN 466 H 0.12 0.64 -0.10 -0.55 8.47 8.59 3lgbB1 GLN 466 HA 0.17 0.01 0.39 -0.75 4.36 4.17 3lgbB1 GLN 466 HB2 0.22 0.02 0.14 -0.04 2.15 2.49 3lgbB1 GLN 466 HB3 0.08 0.12 0.15 -0.04 2.02 2.33 3lgbB1 GLN 466 HG2 0.07 -0.04 0.01 -0.04 2.40 2.40 3lgbB1 GLN 466 HG3 0.06 0.00 -0.02 -0.04 2.39 2.40 3lgbB1 GLN 466 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.93 3lgbB1 GLN 466 HE22 0.05 0.03 0.11 -0.04 7.69 7.84 3lgbB1 LYS 467 H 0.00 0.38 -0.32 -0.55 8.42 7.93 3lgbB1 LYS 467 HA -0.02 0.06 0.51 -0.75 4.32 4.12 3lgbB1 LYS 467 HB2 -0.05 0.11 0.16 -0.04 1.87 2.05 3lgbB1 LYS 467 HB3 -0.06 -0.09 0.10 -0.04 1.79 1.71 3lgbB1 LYS 467 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.40 3lgbB1 LYS 467 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 3lgbB1 LYS 467 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 3lgbB1 LYS 467 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.66 3lgbB1 LYS 467 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3lgbB1 LYS 467 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 3lgbB1 GLY 468 H -0.12 0.54 -0.46 -0.55 8.43 7.85 3lgbB1 GLY 468 HA2 -0.68 0.06 0.30 -0.51 4.01 3.18 3lgbB1 GLY 468 HA3 -0.24 0.08 0.56 -0.51 4.01 3.90 3lgbB1 GLU 469 H -0.27 0.59 -0.19 -0.55 8.60 8.18 3lgbB1 GLU 469 HA -0.20 0.10 0.64 -0.75 4.29 4.07 3lgbB1 GLU 469 HB2 -0.12 0.09 0.16 -0.04 2.09 2.18 3lgbB1 GLU 469 HB3 -0.12 -0.16 0.12 -0.04 1.99 1.80 3lgbB1 GLU 469 HG2 -0.09 -0.01 -0.07 -0.04 2.34 2.13 3lgbB1 GLU 469 HG3 -0.12 0.15 -0.24 -0.04 2.34 2.10 3lgbB1 TYR 470 H -0.54 0.45 -0.18 -0.55 8.29 7.46 3lgbB1 TYR 470 HA -0.02 0.11 0.27 -0.75 4.56 4.17 3lgbB1 TYR 470 HB2 0.05 -0.01 0.04 -0.04 3.06 3.10 3lgbB1 TYR 470 HB3 0.11 -0.10 -0.03 -0.04 2.98 2.91 3lgbB1 TYR 470 HD2 0.07 -0.03 -0.14 -0.04 7.15 7.01 3lgbB1 TYR 470 HE2 0.06 0.14 0.04 -0.04 6.85 7.04 3lgbB1 THR 471 H 0.10 0.17 -0.08 -0.55 8.28 7.92 3lgbB1 THR 471 HA 0.08 0.05 0.49 -0.75 4.39 4.25 3lgbB1 THR 471 HB 0.23 0.31 0.19 -0.04 4.32 5.01 3lgbB1 THR 471 HG23 0.12 -0.02 0.04 -0.04 1.22 1.33 3lgbB1 ILE 472 H -0.06 0.11 -0.38 -0.55 8.25 7.37 3lgbB1 ILE 472 HA -0.25 0.07 0.55 -0.75 4.18 3.80 3lgbB1 ILE 472 HB -0.14 0.14 0.12 -0.04 1.89 1.97 3lgbB1 ILE 472 HG12 -0.27 -0.12 -0.03 -0.04 1.49 1.03 3lgbB1 ILE 472 HG13 -0.19 0.05 0.01 -0.04 1.21 1.05 3lgbB1 ILE 472 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.69 3lgbB1 ILE 472 HD13 -0.64 0.01 -0.04 -0.04 0.88 0.17 3lgbB1 ALA 473 H -0.16 0.47 -0.10 -0.55 8.40 8.06 3lgbB1 ALA 473 HA -0.17 0.06 0.42 -0.75 4.34 3.90 3lgbB1 ALA 473 HB3 -0.31 0.02 0.09 -0.04 1.41 1.17 3lgbB1 CYS 474 H -0.43 0.48 -0.14 -0.55 8.50 7.87 3lgbB1 CYS 474 HA -0.44 0.03 0.42 -0.75 4.58 3.83 3lgbB1 CYS 474 HB2 -0.24 -0.02 0.11 -0.04 2.97 2.78 3lgbB1 CYS 474 HB3 0.01 0.12 0.16 -0.04 2.97 3.21 3lgbB1 THR 475 H -0.03 0.50 -0.15 -0.55 8.28 8.05 3lgbB1 THR 475 HA 0.08 0.01 0.47 -0.75 4.39 4.18 3lgbB1 THR 475 HB -0.07 0.09 0.21 -0.04 4.32 4.51 3lgbB1 THR 475 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 3lgbB1 LYS 476 H -0.05 0.56 -0.18 -0.55 8.42 8.19 3lgbB1 LYS 476 HA 0.02 -0.02 0.40 -0.75 4.32 3.97 3lgbB1 LYS 476 HB2 -0.05 0.14 0.19 -0.04 1.87 2.11 3lgbB1 LYS 476 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 3lgbB1 LYS 476 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.34 3lgbB1 LYS 476 HG3 -0.06 0.06 0.02 -0.04 1.46 1.44 3lgbB1 LYS 476 HD2 -0.06 -0.04 -0.12 -0.04 1.69 1.43 3lgbB1 LYS 476 HD3 -0.02 -0.02 -0.19 -0.04 1.68 1.41 3lgbB1 LYS 476 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3lgbB1 LYS 476 HE3 -0.06 -0.07 -0.06 -0.04 2.99 2.76 3lgbB1 VAL 477 H 0.03 0.43 -0.10 -0.55 8.24 8.06 3lgbB1 VAL 477 HA 0.13 0.04 0.34 -0.75 4.13 3.88 3lgbB1 VAL 477 HB 0.28 0.00 0.18 -0.04 2.12 2.54 3lgbB1 VAL 477 HG13 0.28 -0.00 -0.09 -0.04 0.97 1.12 3lgbB1 VAL 477 HG23 0.26 0.01 0.02 -0.04 0.95 1.20 3lgbB1 PHE 478 H 0.31 0.42 -0.17 -0.55 8.34 8.35 3lgbB1 PHE 478 HA 0.10 0.03 0.34 -0.75 4.62 4.33 3lgbB1 PHE 478 HB2 -0.40 -0.10 0.11 -0.04 3.15 2.71 3lgbB1 PHE 478 HB3 -0.13 0.12 0.19 -0.04 3.06 3.20 3lgbB1 PHE 478 HD2 -1.08 -0.02 -0.17 -0.04 7.28 5.97 3lgbB1 PHE 478 HE2 -0.43 0.05 -0.04 -0.04 7.38 6.92 3lgbB1 PHE 478 HZ -0.49 0.01 -0.41 -0.04 7.32 6.39 3lgbB1 GLU 479 H 0.21 0.56 -0.11 -0.55 8.60 8.71 3lgbB1 GLU 479 HA 0.17 -0.03 0.19 -0.75 4.29 3.87 3lgbB1 GLU 479 HB2 0.08 0.13 0.15 -0.04 2.09 2.41 3lgbB1 GLU 479 HB3 0.07 -0.13 0.12 -0.04 1.99 2.01 3lgbB1 GLU 479 HG2 0.16 0.13 0.05 -0.04 2.34 2.64 3lgbB1 GLU 479 HG3 0.06 -0.08 -0.00 -0.04 2.34 2.28 3lgbB1 THR 481 HA -0.07 -0.10 0.28 -0.75 4.39 3.74 3lgbB1 THR 481 HB -0.14 -0.05 0.11 -0.04 4.32 4.20 3lgbB1 THR 481 HG23 0.04 -0.02 0.07 -0.04 1.22 1.26 3lgbB1 HIS 482 H -0.03 0.28 -1.10 -0.55 8.41 7.02 3lgbB1 HIS 482 HA -0.16 0.20 1.08 -0.75 4.63 4.99 3lgbB1 HIS 482 HB2 -0.36 0.04 0.05 -0.04 3.26 2.96 3lgbB1 HIS 482 HB3 -0.21 -0.10 -0.04 -0.04 3.20 2.81 3lgbB1 HIS 482 HD2 -0.24 -0.04 0.03 -0.04 6.97 6.68 3lgbB1 HIS 482 HE1 -0.49 -0.04 -0.06 -0.04 7.75 7.12 3lgbB1 ASN 483 H 0.02 0.51 0.39 -0.55 8.53 8.90 3lgbB1 ASN 483 HA 0.01 0.19 0.84 -0.75 4.76 5.05 3lgbB1 ASN 483 HB2 0.04 0.08 0.16 -0.04 2.88 3.11 3lgbB1 ASN 483 HB3 0.03 -0.07 0.17 -0.04 2.79 2.87 3lgbB1 ASN 483 HD21 0.10 -0.01 -0.06 -0.04 7.03 7.03 3lgbB1 ASN 483 HD22 0.10 -0.01 0.01 -0.04 7.74 7.79 3lgbB1 SER 484 H -0.01 0.19 -0.00 -0.55 8.46 8.09 3lgbB1 SER 484 HA -0.00 0.09 0.22 -0.75 4.49 4.04 3lgbB1 SER 484 HB2 -0.00 0.09 -0.03 -0.04 3.95 3.97 3lgbB1 SER 484 HB3 -0.00 -0.07 0.14 -0.04 3.93 3.96 3lgbB1 ALA 485 H 0.02 0.20 -0.27 -0.55 8.40 7.81 3lgbB1 ALA 485 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 3lgbB1 ALA 485 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 3lgbB1 SER 486 H 0.01 0.05 0.13 -0.55 8.46 8.10 3lgbB1 SER 486 HA 0.01 0.10 0.43 -0.75 4.49 4.28 3lgbB1 SER 486 HB2 0.01 -0.15 0.15 -0.04 3.95 3.91 3lgbB1 SER 486 HB3 0.01 0.09 0.14 -0.04 3.93 4.12 3lgbB1 ALA 487 H 0.01 0.06 0.06 -0.55 8.40 7.99 3lgbB1 ALA 487 HA 0.01 0.14 0.25 -0.75 4.34 3.99 3lgbB1 ALA 487 HB3 0.01 -0.03 -0.12 -0.04 1.41 1.23 3lgbB1 ASP 488 H 0.00 0.03 -0.32 -0.55 8.40 7.57 3lgbB1 ASP 488 HA -0.00 0.13 0.75 -0.75 4.63 4.75 3lgbB1 ASP 488 HB2 0.00 -0.04 0.10 -0.04 2.71 2.73 3lgbB1 ASP 488 HB3 -0.00 0.04 -0.03 -0.04 2.70 2.67 3lgbB1 LEU 489 H -0.01 0.20 0.07 -0.55 8.37 8.09 3lgbB1 LEU 489 HA -0.00 0.10 0.77 -0.75 4.35 4.47 3lgbB1 LEU 489 HB2 0.00 0.13 -0.13 -0.04 1.64 1.60 3lgbB1 LEU 489 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.54 3lgbB1 LEU 489 HG -0.01 0.07 -0.44 -0.04 1.64 1.22 3lgbB1 LEU 489 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 3lgbB1 LEU 489 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 3lgbB1 GLU 490 H -0.00 0.16 0.14 -0.55 8.60 8.36 3lgbB1 GLU 490 HA -0.01 0.08 0.56 -0.75 4.29 4.16 3lgbB1 GLU 490 HB2 -0.00 0.03 0.06 -0.04 2.09 2.14 3lgbB1 GLU 490 HB3 -0.00 0.00 0.09 -0.04 1.99 2.04 3lgbB1 GLU 490 HG2 -0.00 -0.01 -0.10 -0.04 2.34 2.19 3lgbB1 GLU 490 HG3 -0.01 -0.01 -0.41 -0.04 2.34 1.87 3lgbB1 ILE 491 H -0.02 0.20 0.11 -0.55 8.25 7.99 3lgbB1 ILE 491 HA -0.02 0.08 0.72 -0.75 4.18 4.21 3lgbB1 ILE 491 HB -0.02 -0.01 0.17 -0.04 1.89 1.98 3lgbB1 ILE 491 HG12 -0.04 0.08 -0.07 -0.04 1.49 1.41 3lgbB1 ILE 491 HG13 -0.08 -0.02 -0.03 -0.04 1.21 1.03 3lgbB1 ILE 491 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.80 3lgbB1 ILE 491 HD13 -0.06 0.02 -0.28 -0.04 0.88 0.52 3lgbB1 GLY 492 H -0.01 0.16 0.11 -0.55 8.43 8.15 3lgbB1 GLY 492 HA2 -0.00 0.20 0.70 -0.51 4.01 4.39 3lgbB1 GLY 492 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 3lgbB1 GLU 493 H -0.01 0.18 0.13 -0.55 8.60 8.36 3lgbB1 GLU 493 HA 0.00 0.14 0.39 -0.75 4.29 4.07 3lgbB1 GLU 493 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.18 3lgbB1 GLU 493 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 3lgbB1 GLU 493 HG2 -0.01 0.03 0.11 -0.04 2.34 2.43 3lgbB1 GLU 493 HG3 -0.00 0.01 0.06 -0.04 2.34 2.36 3lgbB1 GLN 494 H -0.01 -0.02 -0.30 -0.55 8.47 7.59 3lgbB1 GLN 494 HA -0.02 0.25 0.82 -0.75 4.36 4.66 3lgbB1 GLN 494 HB2 -0.03 -0.04 -0.01 -0.04 2.15 2.02 3lgbB1 GLN 494 HB3 -0.05 0.06 0.04 -0.04 2.02 2.03 3lgbB1 GLN 494 HG2 -0.03 0.05 -0.02 -0.04 2.40 2.36 3lgbB1 GLN 494 HG3 -0.02 -0.08 -0.21 -0.04 2.39 2.03 3lgbB1 GLN 494 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.89 3lgbB1 GLN 494 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 3lgbB1 THR 495 H -0.01 0.12 -0.26 -0.55 8.28 7.59 3lgbB1 THR 495 HA -0.06 0.11 0.20 -0.75 4.39 3.89 3lgbB1 THR 495 HB -0.01 0.01 0.15 -0.04 4.32 4.43 3lgbB1 THR 495 HG23 -0.02 0.06 -0.01 -0.04 1.22 1.21 3lgbB1 HIS 496 H 0.09 0.11 -0.22 -0.55 8.41 7.83 3lgbB1 HIS 496 HA -0.04 0.01 0.34 -0.75 4.63 4.18 3lgbB1 HIS 496 HB2 -0.03 -0.01 0.02 -0.04 3.26 3.20 3lgbB1 HIS 496 HB3 -0.02 0.02 0.00 -0.04 3.20 3.16 3lgbB1 HIS 496 HD2 -0.01 0.16 -0.15 -0.04 6.97 6.93 3lgbB1 HIS 496 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.60 3lgbB1 ILE 497 H 0.17 0.18 0.24 -0.55 8.25 8.29 3lgbB1 ILE 497 HA -0.01 0.12 0.74 -0.75 4.18 4.28 3lgbB1 ILE 497 HB 0.05 0.00 0.14 -0.04 1.89 2.04 3lgbB1 ILE 497 HG12 -0.25 -0.01 -0.09 -0.04 1.49 1.10 3lgbB1 ILE 497 HG13 -0.21 0.27 -0.09 -0.04 1.21 1.15 3lgbB1 ILE 497 HG23 0.16 -0.05 -0.12 -0.04 0.93 0.87 3lgbB1 ILE 497 HD13 -0.87 -0.00 0.00 -0.04 0.88 -0.03 3lgbB1 ALA 498 H 0.03 0.20 0.10 -0.55 8.40 8.19 3lgbB1 ALA 498 HA 0.08 0.13 0.69 -0.75 4.34 4.49 3lgbB1 ALA 498 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 3lgbB1 HIS 499 H 0.19 0.30 0.01 -0.55 8.41 8.36 3lgbB1 HIS 499 HA 0.11 0.05 0.80 -0.75 4.63 4.84 3lgbB1 HIS 499 HB2 0.05 0.10 -0.19 -0.04 3.26 3.19 3lgbB1 HIS 499 HB3 0.08 -0.10 0.11 -0.04 3.20 3.24 3lgbB1 HIS 499 HD2 0.06 0.02 -0.00 -0.04 6.97 7.00 3lgbB1 HIS 499 HE1 0.10 0.06 -0.16 -0.04 7.75 7.70 3lgbB1 PRO 500 HA 0.21 0.06 0.43 -0.51 4.44 4.64 3lgbB1 PRO 500 HB2 0.30 0.12 0.01 -0.04 2.28 2.67 3lgbB1 PRO 500 HB3 -0.08 0.01 0.11 -0.04 2.02 2.02 3lgbB1 PRO 500 HG2 0.08 0.18 0.07 -0.04 2.03 2.32 3lgbB1 PRO 500 HG3 0.03 -0.01 0.04 -0.04 2.03 2.05 3lgbB1 PRO 500 HD2 -0.12 0.40 0.29 -0.04 3.68 4.21 3lgbB1 PRO 500 HD3 0.02 -0.01 0.08 -0.04 3.65 3.70 3lgbB1 ASN 501 H 0.82 0.15 -0.19 -0.55 8.53 8.75 3lgbB1 ASN 501 HA 0.29 0.16 0.52 -0.75 4.76 4.98 3lgbB1 ASN 501 HB2 -0.18 -0.04 0.02 -0.04 2.88 2.65 3lgbB1 ASN 501 HB3 -0.07 0.11 -0.02 -0.04 2.79 2.76 3lgbB1 ASN 501 HD21 -0.68 0.38 0.13 -0.04 7.03 6.82 3lgbB1 ASN 501 HD22 -0.37 0.04 -0.17 -0.04 7.74 7.20 3lgbB1 LEU 502 H 0.15 0.09 -0.23 -0.55 8.37 7.83 3lgbB1 LEU 502 HA 0.02 0.12 0.54 -0.75 4.35 4.27 3lgbB1 LEU 502 HB2 -0.03 -0.00 0.09 -0.04 1.64 1.66 3lgbB1 LEU 502 HB3 0.09 -0.04 0.17 -0.04 1.64 1.82 3lgbB1 LEU 502 HG -0.07 0.04 -0.16 -0.04 1.64 1.42 3lgbB1 LEU 502 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 3lgbB1 LEU 502 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 3lgbB1 TYR 503 H 0.34 0.30 -0.10 -0.55 8.29 8.28 3lgbB1 TYR 503 HA -0.04 0.05 0.38 -0.75 4.56 4.20 3lgbB1 TYR 503 HB2 0.15 -0.14 0.10 -0.04 3.06 3.13 3lgbB1 TYR 503 HB3 0.27 0.17 0.21 -0.04 2.98 3.59 3lgbB1 TYR 503 HD2 0.26 0.07 -0.22 -0.04 7.15 7.22 3lgbB1 TYR 503 HE2 0.28 0.17 -0.20 -0.04 6.85 7.06 3lgbB1 PHE 504 H 0.60 0.39 -0.09 -0.55 8.34 8.69 3lgbB1 PHE 504 HA 0.40 0.34 0.46 -0.75 4.62 5.06 3lgbB1 PHE 504 HB2 0.57 -0.01 0.11 -0.04 3.15 3.78 3lgbB1 PHE 504 HB3 0.22 0.02 0.15 -0.04 3.06 3.41 3lgbB1 PHE 504 HD2 0.31 0.02 -0.24 -0.04 7.28 7.33 3lgbB1 PHE 504 HE2 0.08 0.08 -0.05 -0.04 7.38 7.45 3lgbB1 PHE 504 HZ 0.05 -0.03 -0.04 -0.04 7.32 7.25 3lgbB1 GLU 505 H 0.28 0.52 -0.12 -0.55 8.60 8.74 3lgbB1 GLU 505 HA 0.06 0.02 0.44 -0.75 4.29 4.06 3lgbB1 GLU 505 HB2 0.11 0.06 0.14 -0.04 2.09 2.36 3lgbB1 GLU 505 HB3 0.06 -0.00 0.21 -0.04 1.99 2.21 3lgbB1 GLU 505 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 3lgbB1 GLU 505 HG3 -0.00 -0.02 -0.21 -0.04 2.34 2.07 3lgbB1 ARG 506 H 0.00 0.71 -0.10 -0.55 8.46 8.52 3lgbB1 ARG 506 HA -0.04 -0.04 0.45 -0.75 4.34 3.94 3lgbB1 ARG 506 HB2 -0.22 -0.02 0.11 -0.04 1.90 1.73 3lgbB1 ARG 506 HB3 -0.46 0.09 0.11 -0.04 1.80 1.50 3lgbB1 ARG 506 HG2 -0.04 0.04 -0.14 -0.04 1.67 1.49 3lgbB1 ARG 506 HG3 -0.09 -0.08 0.06 -0.04 1.67 1.52 3lgbB1 ARG 506 HD2 -0.70 0.03 -0.04 -0.04 3.22 2.46 3lgbB1 ARG 506 HD3 -0.20 -0.04 -0.05 -0.04 3.22 2.89 3lgbB1 SER 507 H 0.13 0.59 -0.13 -0.55 8.46 8.50 3lgbB1 SER 507 HA -0.13 0.01 0.40 -0.75 4.49 4.03 3lgbB1 SER 507 HB2 0.14 0.04 0.15 -0.04 3.95 4.25 3lgbB1 SER 507 HB3 0.01 0.12 0.25 -0.04 3.93 4.26 3lgbB1 ARG 508 H -0.18 0.56 -0.13 -0.55 8.46 8.16 3lgbB1 ARG 508 HA -0.13 0.06 0.43 -0.75 4.34 3.94 3lgbB1 ARG 508 HB2 -0.14 0.08 0.15 -0.04 1.90 1.95 3lgbB1 ARG 508 HB3 -0.11 -0.08 0.00 -0.04 1.80 1.57 3lgbB1 ARG 508 HG2 -0.76 0.09 0.07 -0.04 1.67 1.03 3lgbB1 ARG 508 HG3 -0.74 -0.05 -0.02 -0.04 1.67 0.82 3lgbB1 ARG 508 HD2 -0.17 -0.01 0.01 -0.04 3.22 3.01 3lgbB1 ARG 508 HD3 -0.35 0.02 -0.00 -0.04 3.22 2.84 3lgbB1 GLN 509 H -0.04 0.61 -0.09 -0.55 8.47 8.40 3lgbB1 GLN 509 HA -0.02 0.00 0.43 -0.75 4.36 4.02 3lgbB1 GLN 509 HB2 -0.02 0.00 0.18 -0.04 2.15 2.27 3lgbB1 GLN 509 HB3 -0.01 0.00 0.05 -0.04 2.02 2.01 3lgbB1 GLN 509 HG2 -0.02 0.00 0.07 -0.04 2.40 2.41 3lgbB1 GLN 509 HG3 -0.02 0.00 -0.01 -0.04 2.39 2.32 3lgbB1 GLN 509 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 3lgbB1 GLN 509 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 3lgbB1 LEU 510 H -0.00 0.51 -0.35 -0.55 8.37 7.98 3lgbB1 LEU 510 HA 0.01 -0.01 0.41 -0.75 4.35 4.01 3lgbB1 LEU 510 HB2 0.04 0.24 0.15 -0.04 1.64 2.03 3lgbB1 LEU 510 HB3 0.04 -0.02 0.09 -0.04 1.64 1.71 3lgbB1 LEU 510 HG 0.04 0.04 0.02 -0.04 1.64 1.70 3lgbB1 LEU 510 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 3lgbB1 LEU 510 HD23 0.03 -0.03 0.00 -0.04 0.89 0.86 3lgbB1 GLN 511 H -0.01 0.41 -0.39 -0.55 8.47 7.93 3lgbB1 GLN 511 HA -0.01 0.13 0.69 -0.75 4.36 4.42 3lgbB1 GLN 511 HB2 -0.03 0.10 0.05 -0.04 2.15 2.23 3lgbB1 GLN 511 HB3 -0.02 -0.09 0.13 -0.04 2.02 2.01 3lgbB1 GLN 511 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.28 3lgbB1 GLN 511 HG3 -0.01 0.13 -0.02 -0.04 2.39 2.46 3lgbB1 GLN 511 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.88 3lgbB1 GLN 511 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.59 3lgbB1 LYS 512 H -0.01 0.34 -0.29 -0.55 8.42 7.90 3lgbB1 LYS 512 HA -0.01 0.16 0.65 -0.75 4.32 4.37 3lgbB1 LYS 512 HB2 -0.01 0.06 0.10 -0.04 1.87 1.98 3lgbB1 LYS 512 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.74 3lgbB1 LYS 512 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 3lgbB1 LYS 512 HG3 -0.02 0.12 -0.13 -0.04 1.46 1.39 3lgbB1 LYS 512 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 3lgbB1 LYS 512 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 3lgbB1 LYS 512 HE2 -0.02 0.04 -0.23 -0.04 2.99 2.74 3lgbB1 LYS 512 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87