============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 14 0.840 50.245 76.850 37.797 -99.200 -91.000 PHE 20 1.000 49.532 79.488 29.674 -99.200 -91.000 TRP 27 1.040 58.088 79.536 13.088 -99.200 -91.000 TRP6 27 1.020 57.575 78.094 11.275 -99.200 -91.000 HIS 31 0.900 49.663 72.640 15.373 -99.200 -91.000 TYR 53 0.840 51.667 68.883 38.606 -99.200 -91.000 HIS 68 0.900 61.387 77.631 14.194 -99.200 -91.000 TYR 73 0.840 55.032 66.333 16.814 -99.200 -91.000 HIS 91 0.900 82.778 72.600 28.865 -99.200 -91.000 PHE 117 1.000 85.637 78.373 23.002 -99.200 -91.000 HIS 126 0.900 65.278 79.829 10.965 -99.200 -91.000 PHE 131 1.000 72.287 70.116 18.509 -99.200 -91.000 PHE 142 1.000 73.353 76.422 4.973 -99.200 -91.000 TYR 147 0.840 81.998 67.310 9.229 -99.200 -91.000 TYR 168 0.840 76.097 59.388 29.322 -99.200 -91.000 PHE 178 1.000 75.122 57.026 21.197 -99.200 -91.000 TRP 179 1.040 70.259 52.338 16.250 -99.200 -91.000 TRP6 179 1.020 67.967 51.738 16.312 -99.200 -91.000 PHE 188 1.000 63.248 55.771 22.270 -99.200 -91.000 TYR 199 0.840 82.579 66.748 12.944 -99.200 -91.000 PHE 209 1.000 69.795 82.822 -0.020 -99.200 -91.000 TRP 212 1.040 69.142 81.491 -12.975 -99.200 -91.000 TRP6 212 1.020 69.762 80.171 -11.117 -99.200 -91.000 HIS 236 0.900 82.726 68.650 -2.995 -99.200 -91.000 TYR 238 0.840 70.159 68.986 2.405 -99.200 -91.000 PHE 242 1.000 64.628 78.527 -1.012 -99.200 -91.000 HIS 259 0.900 81.333 73.894 -3.481 -99.200 -91.000 TYR 289 0.840 78.112 75.672 9.590 -99.200 -91.000 PHE 302 1.000 62.723 89.863 8.733 -99.200 -91.000 TRP 310 1.040 56.790 73.620 6.158 -99.200 -91.000 TRP6 310 1.020 58.319 73.463 7.944 -99.200 -91.000 PHE 322 1.000 60.959 67.621 -9.311 -99.200 -91.000 PHE 333 1.000 54.764 76.295 -8.064 -99.200 -91.000 PHE 352 1.000 71.392 62.938 3.668 -99.200 -91.000 HIS 362 0.900 71.095 59.069 7.549 -99.200 -91.000 TRP 374 1.040 47.082 79.539 6.244 -99.200 -91.000 TRP6 374 1.020 48.117 77.407 6.088 -99.200 -91.000 TYR 384 0.840 46.707 82.074 0.475 -99.200 -91.000 PHE 405 1.000 54.110 61.398 3.040 -99.200 -91.000 TYR 423 0.840 61.880 57.049 12.741 -99.200 -91.000 TYR 428 0.840 57.076 52.043 14.162 -99.200 -91.000 TYR 438 0.840 65.648 52.676 27.929 -99.200 -91.000 PHE 444 1.000 58.574 61.356 28.050 -99.200 -91.000 HIS 446 0.900 51.002 65.456 22.351 -99.200 -91.000 TYR 448 0.840 59.233 63.937 13.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bvfB1 LYS 5 HA -0.28 -0.03 0.14 -0.75 4.32 3.40 2bvfB1 LYS 5 HB2 -0.30 -0.02 0.06 -0.04 1.87 1.57 2bvfB1 LYS 5 HB3 -0.88 -0.06 0.05 -0.04 1.79 0.86 2bvfB1 LYS 5 HG2 -0.36 0.00 0.00 -0.04 1.46 1.07 2bvfB1 LYS 5 HG3 -0.44 -0.04 -0.07 -0.04 1.46 0.88 2bvfB1 LYS 5 HD2 -0.08 -0.01 -0.54 -0.04 1.69 1.03 2bvfB1 LYS 5 HD3 -0.10 -0.02 -0.07 -0.04 1.68 1.45 2bvfB1 LYS 5 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.91 2bvfB1 LYS 5 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 2bvfB1 LEU 6 H -0.02 0.12 0.04 -0.55 8.37 7.96 2bvfB1 LEU 6 HA 0.01 0.12 0.64 -0.75 4.35 4.36 2bvfB1 LEU 6 HB2 0.23 0.01 0.01 -0.04 1.64 1.85 2bvfB1 LEU 6 HB3 0.19 0.00 -0.35 -0.04 1.64 1.44 2bvfB1 LEU 6 HG 0.05 -0.20 0.07 -0.04 1.64 1.51 2bvfB1 LEU 6 HD13 0.06 0.03 -0.02 -0.04 0.93 0.96 2bvfB1 LEU 6 HD23 0.04 0.06 -0.05 -0.04 0.89 0.90 2bvfB1 ALA 7 H 0.02 0.11 0.10 -0.55 8.40 8.08 2bvfB1 ALA 7 HA 0.01 0.10 0.47 -0.75 4.34 4.16 2bvfB1 ALA 7 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2bvfB1 THR 8 H 0.05 0.07 -0.15 -0.55 8.28 7.70 2bvfB1 THR 8 HA 0.05 0.22 0.68 -0.75 4.39 4.59 2bvfB1 THR 8 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 2bvfB1 THR 8 HG23 0.07 0.00 -0.07 -0.04 1.22 1.18 2bvfB1 PRO 9 HA 0.17 -0.07 0.11 -0.51 4.44 4.14 2bvfB1 PRO 9 HB2 0.06 0.10 -0.14 -0.04 2.28 2.26 2bvfB1 PRO 9 HB3 0.05 0.14 0.02 -0.04 2.02 2.19 2bvfB1 PRO 9 HG2 0.04 -0.05 -0.10 -0.04 2.03 1.89 2bvfB1 PRO 9 HG3 0.03 0.03 -0.03 -0.04 2.03 2.02 2bvfB1 PRO 9 HD2 0.05 0.03 0.04 -0.04 3.68 3.75 2bvfB1 PRO 9 HD3 0.04 0.37 -0.24 -0.04 3.65 3.78 2bvfB1 LEU 10 H -0.05 0.09 0.10 -0.55 8.37 7.96 2bvfB1 LEU 10 HA -0.13 0.08 0.63 -0.75 4.35 4.18 2bvfB1 LEU 10 HB2 -1.32 0.05 0.06 -0.04 1.64 0.38 2bvfB1 LEU 10 HB3 -0.31 -0.01 0.08 -0.04 1.64 1.35 2bvfB1 LEU 10 HG -0.18 -0.05 -0.32 -0.04 1.64 1.04 2bvfB1 LEU 10 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 2bvfB1 LEU 10 HD23 -0.35 -0.00 -0.11 -0.04 0.89 0.39 2bvfB1 SER 11 H -0.01 0.21 0.06 -0.55 8.46 8.17 2bvfB1 SER 11 HA 0.00 0.17 0.82 -0.75 4.49 4.73 2bvfB1 SER 11 HB2 0.02 0.09 -0.16 -0.04 3.95 3.87 2bvfB1 SER 11 HB3 0.02 -0.03 0.11 -0.04 3.93 4.00 2bvfB1 ILE 12 H -0.01 0.38 0.09 -0.55 8.25 8.17 2bvfB1 ILE 12 HA -0.00 0.13 0.77 -0.75 4.18 4.33 2bvfB1 ILE 12 HB -0.01 -0.29 0.10 -0.04 1.89 1.65 2bvfB1 ILE 12 HG12 -0.05 0.05 -0.28 -0.04 1.49 1.16 2bvfB1 ILE 12 HG13 -0.02 0.33 -0.33 -0.04 1.21 1.14 2bvfB1 ILE 12 HG23 -0.03 0.02 -0.25 -0.04 0.93 0.63 2bvfB1 ILE 12 HD13 -0.04 -0.02 -0.36 -0.04 0.88 0.42 2bvfB1 GLN 13 H 0.00 -0.01 0.13 -0.55 8.47 8.04 2bvfB1 GLN 13 HA 0.00 0.17 0.53 -0.75 4.36 4.31 2bvfB1 GLN 13 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 2bvfB1 GLN 13 HB3 0.00 -0.14 0.08 -0.04 2.02 1.91 2bvfB1 GLN 13 HG2 0.00 0.06 -0.00 -0.04 2.40 2.42 2bvfB1 GLN 13 HG3 0.00 0.05 0.06 -0.04 2.39 2.46 2bvfB1 GLN 13 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 2bvfB1 GLN 13 HE22 0.00 0.04 0.00 -0.04 7.69 7.69 2bvfB1 GLY 14 H -0.01 -0.18 -0.12 -0.55 8.43 7.57 2bvfB1 GLY 14 HA2 -0.00 0.09 0.51 -0.51 4.01 4.10 2bvfB1 GLY 14 HA3 -0.01 0.29 0.34 -0.51 4.01 4.12 2bvfB1 GLU 15 H -0.01 0.13 0.17 -0.55 8.60 8.35 2bvfB1 GLU 15 HA -0.01 0.15 0.61 -0.75 4.29 4.30 2bvfB1 GLU 15 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.09 2bvfB1 GLU 15 HB3 -0.00 0.05 -0.04 -0.04 1.99 1.95 2bvfB1 GLU 15 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 2bvfB1 GLU 15 HG3 0.00 -0.00 0.02 -0.04 2.34 2.31 2bvfB1 VAL 16 H -0.02 0.24 0.18 -0.55 8.24 8.09 2bvfB1 VAL 16 HA -0.14 0.25 1.05 -0.75 4.13 4.54 2bvfB1 VAL 16 HB -0.05 0.02 0.14 -0.04 2.12 2.19 2bvfB1 VAL 16 HG13 -0.53 -0.00 -0.16 -0.04 0.97 0.23 2bvfB1 VAL 16 HG23 -0.09 0.02 -0.16 -0.04 0.95 0.68 2bvfB1 ILE 17 H -0.15 0.79 0.31 -0.55 8.25 8.65 2bvfB1 ILE 17 HA 0.02 0.09 0.88 -0.75 4.18 4.41 2bvfB1 ILE 17 HB 0.08 0.01 0.01 -0.04 1.89 1.95 2bvfB1 ILE 17 HG12 -0.05 0.09 -0.07 -0.04 1.49 1.42 2bvfB1 ILE 17 HG13 -0.03 0.03 -0.11 -0.04 1.21 1.06 2bvfB1 ILE 17 HG23 0.19 0.03 -0.16 -0.04 0.93 0.94 2bvfB1 ILE 17 HD13 0.00 -0.01 -0.27 -0.04 0.88 0.56 2bvfB1 TYR 18 H 0.19 0.08 0.21 -0.55 8.29 8.22 2bvfB1 TYR 18 HA -0.01 0.35 0.90 -0.75 4.56 5.05 2bvfB1 TYR 18 HB2 -0.03 -0.11 0.12 -0.04 3.06 3.00 2bvfB1 TYR 18 HB3 -0.07 0.07 0.16 -0.04 2.98 3.09 2bvfB1 TYR 18 HD2 0.00 0.07 0.05 -0.04 7.15 7.24 2bvfB1 TYR 18 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 2bvfB1 PRO 19 HA -2.03 0.06 0.26 -0.51 4.44 2.23 2bvfB1 PRO 19 HB2 -0.25 -0.03 0.06 -0.04 2.28 2.01 2bvfB1 PRO 19 HB3 -0.46 0.05 0.07 -0.04 2.02 1.64 2bvfB1 PRO 19 HG2 -0.17 0.03 0.14 -0.04 2.03 1.99 2bvfB1 PRO 19 HG3 -0.54 0.19 0.06 -0.04 2.03 1.69 2bvfB1 PRO 19 HD2 -0.04 0.03 0.24 -0.04 3.68 3.87 2bvfB1 PRO 19 HD3 -0.05 0.47 0.27 -0.04 3.65 4.29 2bvfB1 ASP 20 H -0.10 0.07 -0.25 -0.55 8.40 7.57 2bvfB1 ASP 20 HA -0.05 0.14 0.52 -0.75 4.63 4.49 2bvfB1 ASP 20 HB2 -0.03 -0.02 0.01 -0.04 2.71 2.63 2bvfB1 ASP 20 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.68 2bvfB1 ASP 21 H 0.03 0.31 -0.23 -0.55 8.40 7.97 2bvfB1 ASP 21 HA 0.06 0.03 0.46 -0.75 4.63 4.42 2bvfB1 ASP 21 HB2 0.16 0.14 0.14 -0.04 2.71 3.10 2bvfB1 ASP 21 HB3 0.10 -0.11 0.11 -0.04 2.70 2.76 2bvfB1 SER 22 H 0.05 0.11 0.20 -0.55 8.46 8.28 2bvfB1 SER 22 HA 0.05 0.17 0.38 -0.75 4.49 4.34 2bvfB1 SER 22 HB2 0.03 0.03 0.10 -0.04 3.95 4.08 2bvfB1 SER 22 HB3 0.03 0.03 0.17 -0.04 3.93 4.13 2bvfB1 GLY 23 H 0.07 0.05 -0.17 -0.55 8.43 7.84 2bvfB1 GLY 23 HA2 0.04 0.14 0.49 -0.51 4.01 4.17 2bvfB1 GLY 23 HA3 0.04 0.02 0.26 -0.51 4.01 3.82 2bvfB1 PHE 24 H 0.20 0.47 -0.56 -0.55 8.34 7.90 2bvfB1 PHE 24 HA -0.01 -0.01 0.16 -0.75 4.62 4.01 2bvfB1 PHE 24 HB2 0.02 0.09 -0.06 -0.04 3.15 3.16 2bvfB1 PHE 24 HB3 0.01 0.17 0.04 -0.04 3.06 3.25 2bvfB1 PHE 24 HD2 -0.01 -0.05 -0.41 -0.04 7.28 6.77 2bvfB1 PHE 24 HE2 -0.01 0.00 -0.24 -0.04 7.38 7.09 2bvfB1 PHE 24 HZ 0.00 0.16 -0.15 -0.04 7.32 7.29 2bvfB1 ASP 25 H 0.19 0.23 -0.10 -0.55 8.40 8.18 2bvfB1 ASP 25 HA 0.03 0.10 0.24 -0.75 4.63 4.25 2bvfB1 ASP 25 HB2 0.06 -0.01 0.05 -0.04 2.71 2.76 2bvfB1 ASP 25 HB3 0.03 0.03 -0.04 -0.04 2.70 2.68 2bvfB1 ALA 26 H -0.01 0.10 -0.38 -0.55 8.40 7.56 2bvfB1 ALA 26 HA -0.04 0.08 0.38 -0.75 4.34 4.01 2bvfB1 ALA 26 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2bvfB1 ILE 27 H -0.11 0.39 -0.13 -0.55 8.25 7.85 2bvfB1 ILE 27 HA -0.08 0.03 0.40 -0.75 4.18 3.78 2bvfB1 ILE 27 HB -0.18 0.08 0.07 -0.04 1.89 1.82 2bvfB1 ILE 27 HG12 -0.04 0.17 0.05 -0.04 1.49 1.63 2bvfB1 ILE 27 HG13 -0.04 -0.11 -0.05 -0.04 1.21 0.97 2bvfB1 ILE 27 HG23 -0.11 -0.03 -0.12 -0.04 0.93 0.63 2bvfB1 ILE 27 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2bvfB1 ALA 28 H -0.34 0.53 -0.17 -0.55 8.40 7.87 2bvfB1 ALA 28 HA -0.26 0.03 0.47 -0.75 4.34 3.82 2bvfB1 ALA 28 HB3 -0.65 -0.03 -0.03 -0.04 1.41 0.66 2bvfB1 ASN 29 H -0.12 0.18 -0.47 -0.55 8.53 7.57 2bvfB1 ASN 29 HA -0.07 0.03 0.47 -0.75 4.76 4.44 2bvfB1 ASN 29 HB2 -0.06 0.11 0.12 -0.04 2.88 3.02 2bvfB1 ASN 29 HB3 -0.05 -0.02 -0.05 -0.04 2.79 2.62 2bvfB1 ASN 29 HD21 -0.03 -0.11 -0.09 -0.04 7.03 6.76 2bvfB1 ASN 29 HD22 -0.04 -0.06 -0.06 -0.04 7.74 7.55 2bvfB1 ILE 30 H -0.06 0.19 0.16 -0.55 8.25 7.99 2bvfB1 ILE 30 HA -0.01 0.14 0.76 -0.75 4.18 4.31 2bvfB1 ILE 30 HB -0.02 -0.08 0.18 -0.04 1.89 1.93 2bvfB1 ILE 30 HG12 -0.04 0.13 0.03 -0.04 1.49 1.57 2bvfB1 ILE 30 HG13 -0.04 0.05 -0.18 -0.04 1.21 1.00 2bvfB1 ILE 30 HG23 -0.05 0.03 -0.25 -0.04 0.93 0.62 2bvfB1 ILE 30 HD13 -0.06 -0.03 -0.00 -0.04 0.88 0.74 2bvfB1 TRP 31 H 0.09 0.57 0.23 -0.55 7.97 8.31 2bvfB1 TRP 31 HA -0.21 0.03 0.23 -0.75 4.62 3.92 2bvfB1 TRP 31 HB2 -0.59 0.00 -0.03 -0.04 3.23 2.57 2bvfB1 TRP 31 HB3 -0.39 0.00 0.14 -0.04 3.23 2.94 2bvfB1 TRP 31 HD1 -0.26 0.02 -0.00 -0.04 7.22 6.93 2bvfB1 TRP 31 HE1 -0.05 0.02 -0.01 -0.04 10.20 10.13 2bvfB1 TRP 31 HE3 -0.26 0.03 -0.11 -0.04 7.59 7.22 2bvfB1 TRP 31 HZ2 0.09 -0.03 -0.03 -0.04 7.44 7.43 2bvfB1 TRP 31 HZ3 -0.49 -0.02 -0.02 -0.04 7.13 6.56 2bvfB1 TRP 31 HH2 0.40 -0.02 -0.06 -0.04 7.19 7.47 2bvfB1 ASP 32 H 0.02 0.08 -0.06 -0.55 8.40 7.90 2bvfB1 ASP 32 HA -0.75 0.23 0.73 -0.75 4.63 4.08 2bvfB1 ASP 32 HB2 -0.09 -0.01 0.07 -0.04 2.71 2.64 2bvfB1 ASP 32 HB3 -0.01 0.00 0.14 -0.04 2.70 2.79 2bvfB1 GLY 33 H -0.51 0.73 0.19 -0.55 8.43 8.29 2bvfB1 GLY 33 HA2 -0.21 0.15 0.25 -0.51 4.01 3.69 2bvfB1 GLY 33 HA3 -0.30 0.15 0.14 -0.51 4.01 3.49 2bvfB1 ARG 34 H -0.35 0.03 -0.38 -0.55 8.46 7.21 2bvfB1 ARG 34 HA -0.23 0.09 0.40 -0.75 4.34 3.85 2bvfB1 ARG 34 HB2 -0.70 0.07 0.03 -0.04 1.90 1.26 2bvfB1 ARG 34 HB3 -0.34 0.01 0.04 -0.04 1.80 1.47 2bvfB1 ARG 34 HG2 -0.30 0.01 0.01 -0.04 1.67 1.35 2bvfB1 ARG 34 HG3 -0.51 -0.15 0.12 -0.04 1.67 1.10 2bvfB1 ARG 34 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 2bvfB1 ARG 34 HD3 -0.38 -0.09 -0.00 -0.04 3.22 2.71 2bvfB1 HIS 35 H -0.16 0.21 -0.23 -0.55 8.41 7.68 2bvfB1 HIS 35 HA -0.06 0.02 0.63 -0.75 4.63 4.46 2bvfB1 HIS 35 HB2 -0.10 0.06 0.15 -0.04 3.26 3.33 2bvfB1 HIS 35 HB3 -0.07 0.03 0.01 -0.04 3.20 3.13 2bvfB1 HIS 35 HD2 -0.16 -0.02 -0.02 -0.04 6.97 6.72 2bvfB1 HIS 35 HE1 -0.10 0.03 -0.06 -0.04 7.75 7.57 2bvfB1 LEU 36 H -0.01 0.14 0.16 -0.55 8.37 8.12 2bvfB1 LEU 36 HA -0.01 0.20 0.53 -0.75 4.35 4.32 2bvfB1 LEU 36 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.55 2bvfB1 LEU 36 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.63 2bvfB1 LEU 36 HG -0.04 0.11 -0.05 -0.04 1.64 1.62 2bvfB1 LEU 36 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2bvfB1 LEU 36 HD23 -0.05 0.01 -0.21 -0.04 0.89 0.59 2bvfB1 GLN 37 H 0.03 -0.05 -0.13 -0.55 8.47 7.78 2bvfB1 GLN 37 HA 0.03 0.02 0.39 -0.75 4.36 4.04 2bvfB1 GLN 37 HB2 0.02 -0.04 -0.13 -0.04 2.15 1.96 2bvfB1 GLN 37 HB3 0.03 -0.04 0.01 -0.04 2.02 1.98 2bvfB1 GLN 37 HG2 -0.01 0.09 -0.45 -0.04 2.40 1.99 2bvfB1 GLN 37 HG3 -0.01 -0.13 -0.38 -0.04 2.39 1.83 2bvfB1 GLN 37 HE21 0.09 0.02 -0.06 -0.04 6.97 6.98 2bvfB1 GLN 37 HE22 -0.06 0.09 -0.19 -0.04 7.69 7.49 2bvfB1 ARG 38 H 0.05 0.09 0.26 -0.55 8.46 8.31 2bvfB1 ARG 38 HA 0.06 0.20 0.89 -0.75 4.34 4.73 2bvfB1 ARG 38 HB2 0.14 -0.09 0.07 -0.04 1.90 1.98 2bvfB1 ARG 38 HB3 0.32 0.05 0.03 -0.04 1.80 2.16 2bvfB1 ARG 38 HG2 0.07 0.22 -0.40 -0.04 1.67 1.52 2bvfB1 ARG 38 HG3 0.16 -0.09 -0.07 -0.04 1.67 1.62 2bvfB1 ARG 38 HD2 0.03 -0.09 -0.05 -0.04 3.22 3.07 2bvfB1 ARG 38 HD3 0.01 0.14 0.03 -0.04 3.22 3.36 2bvfB1 PRO 39 HA 0.08 -0.20 0.40 -0.51 4.44 4.21 2bvfB1 PRO 39 HB2 0.11 0.13 0.01 -0.04 2.28 2.48 2bvfB1 PRO 39 HB3 0.06 -0.06 -0.27 -0.04 2.02 1.70 2bvfB1 PRO 39 HG2 0.19 0.00 -0.15 -0.04 2.03 2.03 2bvfB1 PRO 39 HG3 0.02 0.04 -0.02 -0.04 2.03 2.03 2bvfB1 PRO 39 HD2 0.14 0.11 0.16 -0.04 3.68 4.06 2bvfB1 PRO 39 HD3 0.03 0.13 0.18 -0.04 3.65 3.95 2bvfB1 SER 40 H 0.09 0.49 -0.07 -0.55 8.46 8.42 2bvfB1 SER 40 HA 0.04 0.09 0.81 -0.75 4.49 4.67 2bvfB1 SER 40 HB2 0.09 -0.08 0.14 -0.04 3.95 4.05 2bvfB1 SER 40 HB3 0.06 -0.01 0.17 -0.04 3.93 4.11 2bvfB1 LEU 41 H 0.11 0.31 0.07 -0.55 8.37 8.31 2bvfB1 LEU 41 HA 0.07 0.18 0.31 -0.75 4.35 4.16 2bvfB1 LEU 41 HB2 -0.37 -0.05 0.01 -0.04 1.64 1.19 2bvfB1 LEU 41 HB3 -0.16 0.13 0.15 -0.04 1.64 1.73 2bvfB1 LEU 41 HG 0.20 0.05 -0.24 -0.04 1.64 1.61 2bvfB1 LEU 41 HD13 0.14 -0.00 -0.13 -0.04 0.93 0.89 2bvfB1 LEU 41 HD23 -0.21 -0.02 -0.13 -0.04 0.89 0.49 2bvfB1 ILE 42 H -0.10 0.65 0.29 -0.55 8.25 8.53 2bvfB1 ILE 42 HA -0.03 0.25 1.09 -0.75 4.18 4.73 2bvfB1 ILE 42 HB -0.07 -0.09 0.07 -0.04 1.89 1.76 2bvfB1 ILE 42 HG12 -0.06 0.05 -0.08 -0.04 1.49 1.35 2bvfB1 ILE 42 HG13 0.08 -0.07 -0.51 -0.04 1.21 0.67 2bvfB1 ILE 42 HG23 -0.07 0.01 -0.16 -0.04 0.93 0.66 2bvfB1 ILE 42 HD13 -0.45 0.02 -0.19 -0.04 0.88 0.22 2bvfB1 ALA 43 H -0.05 0.64 0.32 -0.55 8.40 8.77 2bvfB1 ALA 43 HA -0.10 0.17 0.89 -0.75 4.34 4.55 2bvfB1 ALA 43 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.34 2bvfB1 ARG 44 H -0.05 0.92 0.20 -0.55 8.46 8.98 2bvfB1 ARG 44 HA -0.02 0.26 0.85 -0.75 4.34 4.66 2bvfB1 ARG 44 HB2 -0.02 -0.13 0.26 -0.04 1.90 1.97 2bvfB1 ARG 44 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 2bvfB1 ARG 44 HG2 -0.04 0.01 -0.17 -0.04 1.67 1.43 2bvfB1 ARG 44 HG3 -0.04 0.09 -0.09 -0.04 1.67 1.58 2bvfB1 ARG 44 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.07 2bvfB1 ARG 44 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2bvfB1 CYS 45 H -0.01 0.41 0.10 -0.55 8.50 8.45 2bvfB1 CYS 45 HA -0.01 -0.07 0.23 -0.75 4.58 3.98 2bvfB1 CYS 45 HB2 0.00 0.07 -0.04 -0.04 2.97 2.96 2bvfB1 CYS 45 HB3 0.01 -0.14 -0.03 -0.04 2.97 2.76 2bvfB1 LEU 46 H 0.00 -0.05 0.21 -0.55 8.37 7.99 2bvfB1 LEU 46 HA 0.00 0.27 0.71 -0.75 4.35 4.58 2bvfB1 LEU 46 HB2 0.00 -0.14 0.04 -0.04 1.64 1.51 2bvfB1 LEU 46 HB3 0.00 0.05 0.06 -0.04 1.64 1.71 2bvfB1 LEU 46 HG -0.00 -0.02 -0.10 -0.04 1.64 1.48 2bvfB1 LEU 46 HD13 0.00 0.01 -0.15 -0.04 0.93 0.74 2bvfB1 LEU 46 HD23 0.00 0.04 -0.08 -0.04 0.89 0.80 2bvfB1 SER 47 H 0.01 0.11 0.13 -0.55 8.46 8.16 2bvfB1 SER 47 HA 0.01 0.26 0.78 -0.75 4.49 4.78 2bvfB1 SER 47 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 2bvfB1 SER 47 HB3 0.00 0.21 -0.28 -0.04 3.93 3.83 2bvfB1 ALA 48 H 0.01 0.26 0.15 -0.55 8.40 8.28 2bvfB1 ALA 48 HA 0.02 0.12 0.51 -0.75 4.34 4.24 2bvfB1 ALA 48 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 2bvfB1 GLY 49 H 0.01 0.08 -0.13 -0.55 8.43 7.85 2bvfB1 GLY 49 HA2 0.02 0.17 0.47 -0.51 4.01 4.17 2bvfB1 GLY 49 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 2bvfB1 ASP 50 H 0.01 0.02 -0.15 -0.55 8.40 7.74 2bvfB1 ASP 50 HA 0.01 0.13 0.46 -0.75 4.63 4.47 2bvfB1 ASP 50 HB2 0.01 0.02 0.20 -0.04 2.71 2.89 2bvfB1 ASP 50 HB3 -0.00 0.12 -0.03 -0.04 2.70 2.75 2bvfB1 VAL 51 H 0.02 0.34 -0.22 -0.55 8.24 7.83 2bvfB1 VAL 51 HA 0.04 0.05 0.43 -0.75 4.13 3.89 2bvfB1 VAL 51 HB 0.03 0.09 0.16 -0.04 2.12 2.36 2bvfB1 VAL 51 HG13 0.06 0.01 -0.11 -0.04 0.97 0.90 2bvfB1 VAL 51 HG23 0.02 0.03 -0.04 -0.04 0.95 0.91 2bvfB1 ALA 52 H 0.04 0.50 -0.12 -0.55 8.40 8.28 2bvfB1 ALA 52 HA 0.07 0.03 0.44 -0.75 4.34 4.13 2bvfB1 ALA 52 HB3 0.05 0.04 0.19 -0.04 1.41 1.64 2bvfB1 LYS 53 H 0.04 0.46 -0.07 -0.55 8.42 8.30 2bvfB1 LYS 53 HA 0.06 0.05 0.45 -0.75 4.32 4.13 2bvfB1 LYS 53 HB2 0.02 0.00 0.16 -0.04 1.87 2.01 2bvfB1 LYS 53 HB3 0.03 0.00 0.03 -0.04 1.79 1.82 2bvfB1 LYS 53 HG2 0.04 -0.00 0.07 -0.04 1.46 1.53 2bvfB1 LYS 53 HG3 0.03 0.05 0.11 -0.04 1.46 1.62 2bvfB1 LYS 53 HD2 0.01 0.17 0.16 -0.04 1.69 2.00 2bvfB1 LYS 53 HD3 0.02 0.02 0.06 -0.04 1.68 1.74 2bvfB1 LYS 53 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 2bvfB1 LYS 53 HE3 0.02 0.24 -0.40 -0.04 2.99 2.81 2bvfB1 SER 54 H 0.04 0.42 -0.29 -0.55 8.46 8.09 2bvfB1 SER 54 HA 0.04 0.00 0.32 -0.75 4.49 4.10 2bvfB1 SER 54 HB2 0.04 0.08 0.11 -0.04 3.95 4.14 2bvfB1 SER 54 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.86 2bvfB1 VAL 55 H 0.08 0.64 -0.09 -0.55 8.24 8.32 2bvfB1 VAL 55 HA 0.07 0.02 0.49 -0.75 4.13 3.96 2bvfB1 VAL 55 HB 0.11 0.04 0.10 -0.04 2.12 2.33 2bvfB1 VAL 55 HG13 0.06 0.02 -0.14 -0.04 0.97 0.87 2bvfB1 VAL 55 HG23 0.20 0.01 -0.05 -0.04 0.95 1.06 2bvfB1 ARG 56 H 0.08 0.55 -0.14 -0.55 8.46 8.40 2bvfB1 ARG 56 HA 0.04 0.06 0.50 -0.75 4.34 4.18 2bvfB1 ARG 56 HB2 0.07 0.06 0.18 -0.04 1.90 2.17 2bvfB1 ARG 56 HB3 0.05 -0.05 0.01 -0.04 1.80 1.77 2bvfB1 ARG 56 HG2 0.04 0.02 -0.07 -0.04 1.67 1.63 2bvfB1 ARG 56 HG3 0.05 0.02 0.03 -0.04 1.67 1.73 2bvfB1 ARG 56 HD2 0.03 0.03 0.05 -0.04 3.22 3.29 2bvfB1 ARG 56 HD3 0.04 -0.06 0.02 -0.04 3.22 3.18 2bvfB1 TYR 57 H 0.19 0.61 -0.10 -0.55 8.29 8.44 2bvfB1 TYR 57 HA 0.02 0.00 0.41 -0.75 4.56 4.24 2bvfB1 TYR 57 HB2 0.03 0.04 0.11 -0.04 3.06 3.19 2bvfB1 TYR 57 HB3 0.03 0.11 0.14 -0.04 2.98 3.22 2bvfB1 TYR 57 HD2 0.03 0.06 -0.19 -0.04 7.15 7.01 2bvfB1 TYR 57 HE2 0.06 0.08 -0.11 -0.04 6.85 6.84 2bvfB1 ALA 58 H 0.16 0.53 -0.26 -0.55 8.40 8.28 2bvfB1 ALA 58 HA 0.05 -0.04 0.41 -0.75 4.34 4.00 2bvfB1 ALA 58 HB3 0.04 0.10 0.09 -0.04 1.41 1.59 2bvfB1 CYS 59 H -0.01 0.50 -0.08 -0.55 8.50 8.36 2bvfB1 CYS 59 HA -0.05 0.01 0.48 -0.75 4.58 4.27 2bvfB1 CYS 59 HB2 -0.03 0.08 0.17 -0.04 2.97 3.15 2bvfB1 CYS 59 HB3 -0.02 0.11 0.16 -0.04 2.97 3.18 2bvfB1 ASP 60 H -0.05 0.70 -0.05 -0.55 8.40 8.44 2bvfB1 ASP 60 HA -0.06 -0.03 0.37 -0.75 4.63 4.16 2bvfB1 ASP 60 HB2 -0.16 0.09 0.15 -0.04 2.71 2.75 2bvfB1 ASP 60 HB3 -0.10 -0.08 0.04 -0.04 2.70 2.53 2bvfB1 ASN 61 H -0.17 0.38 -0.43 -0.55 8.53 7.76 2bvfB1 ASN 61 HA -0.13 0.15 0.81 -0.75 4.76 4.84 2bvfB1 ASN 61 HB2 -0.36 0.09 0.03 -0.04 2.88 2.60 2bvfB1 ASN 61 HB3 -0.17 -0.06 0.11 -0.04 2.79 2.63 2bvfB1 ASN 61 HD21 -0.86 -0.04 -0.05 -0.04 7.03 6.04 2bvfB1 ASN 61 HD22 -1.50 0.24 0.01 -0.04 7.74 6.44 2bvfB1 GLY 62 H -0.07 0.36 -0.22 -0.55 8.43 7.95 2bvfB1 GLY 62 HA2 -0.04 0.01 0.30 -0.51 4.01 3.78 2bvfB1 GLY 62 HA3 -0.03 -0.04 0.31 -0.51 4.01 3.74 2bvfB1 LEU 63 H -0.03 0.57 0.01 -0.55 8.37 8.38 2bvfB1 LEU 63 HA 0.02 0.12 0.65 -0.75 4.35 4.39 2bvfB1 LEU 63 HB2 0.04 -0.07 0.07 -0.04 1.64 1.64 2bvfB1 LEU 63 HB3 0.07 -0.13 -0.08 -0.04 1.64 1.45 2bvfB1 LEU 63 HG -0.04 0.02 -0.27 -0.04 1.64 1.32 2bvfB1 LEU 63 HD13 0.18 -0.03 -0.18 -0.04 0.93 0.86 2bvfB1 LEU 63 HD23 0.04 0.05 -0.03 -0.04 0.89 0.90 2bvfB1 GLU 64 H 0.04 0.15 0.14 -0.55 8.60 8.39 2bvfB1 GLU 64 HA 0.02 0.10 0.54 -0.75 4.29 4.19 2bvfB1 GLU 64 HB2 0.11 -0.12 0.06 -0.04 2.09 2.10 2bvfB1 GLU 64 HB3 0.24 0.06 -0.11 -0.04 1.99 2.14 2bvfB1 GLU 64 HG2 0.05 0.05 0.03 -0.04 2.34 2.43 2bvfB1 GLU 64 HG3 0.06 0.05 0.06 -0.04 2.34 2.47 2bvfB1 ILE 65 H -0.01 0.23 0.23 -0.55 8.25 8.16 2bvfB1 ILE 65 HA 0.07 0.17 0.87 -0.75 4.18 4.53 2bvfB1 ILE 65 HB -0.11 0.14 0.21 -0.04 1.89 2.09 2bvfB1 ILE 65 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 2bvfB1 ILE 65 HG13 -0.06 0.10 0.00 -0.04 1.21 1.21 2bvfB1 ILE 65 HG23 0.20 -0.04 -0.25 -0.04 0.93 0.79 2bvfB1 ILE 65 HD13 -0.29 0.00 -0.00 -0.04 0.88 0.56 2bvfB1 SER 66 H 0.08 0.67 0.35 -0.55 8.46 9.02 2bvfB1 SER 66 HA 0.14 0.14 0.81 -0.75 4.49 4.83 2bvfB1 SER 66 HB2 0.01 -0.05 -0.05 -0.04 3.95 3.82 2bvfB1 SER 66 HB3 0.01 0.05 -0.11 -0.04 3.93 3.84 2bvfB1 VAL 67 H 0.06 0.28 0.15 -0.55 8.24 8.18 2bvfB1 VAL 67 HA 0.03 0.19 0.93 -0.75 4.13 4.52 2bvfB1 VAL 67 HB -0.02 0.00 0.10 -0.04 2.12 2.16 2bvfB1 VAL 67 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 2bvfB1 VAL 67 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 2bvfB1 ARG 68 H 0.00 0.70 0.32 -0.55 8.46 8.93 2bvfB1 ARG 68 HA 0.00 0.01 0.94 -0.75 4.34 4.54 2bvfB1 ARG 68 HB2 -0.02 0.27 -0.08 -0.04 1.90 2.03 2bvfB1 ARG 68 HB3 -0.02 -0.07 0.06 -0.04 1.80 1.73 2bvfB1 ARG 68 HG2 -0.01 -0.31 -0.04 -0.04 1.67 1.28 2bvfB1 ARG 68 HG3 -0.03 0.20 -0.06 -0.04 1.67 1.74 2bvfB1 ARG 68 HD2 -0.03 0.09 -0.08 -0.04 3.22 3.17 2bvfB1 ARG 68 HD3 -0.01 -0.14 -0.35 -0.04 3.22 2.68 2bvfB1 SER 69 H 0.01 -0.06 0.09 -0.55 8.46 7.95 2bvfB1 SER 69 HA 0.01 0.19 0.92 -0.75 4.49 4.86 2bvfB1 SER 69 HB2 0.01 0.21 0.07 -0.04 3.95 4.20 2bvfB1 SER 69 HB3 0.00 -0.08 0.11 -0.04 3.93 3.92 2bvfB1 GLY 70 H 0.03 -0.02 0.26 -0.55 8.43 8.15 2bvfB1 GLY 70 HA2 0.06 0.31 0.57 -0.51 4.01 4.45 2bvfB1 GLY 70 HA3 0.07 -0.22 0.48 -0.51 4.01 3.83 2bvfB1 GLY 71 H 0.03 -0.11 -0.05 -0.55 8.43 7.76 2bvfB1 GLY 71 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 2bvfB1 GLY 71 HA3 0.02 0.29 0.46 -0.51 4.01 4.27 2bvfB1 HIS 72 H 0.10 -0.10 -0.22 -0.55 8.41 7.65 2bvfB1 HIS 72 HA -0.01 0.19 0.43 -0.75 4.63 4.49 2bvfB1 HIS 72 HB2 -0.14 -0.19 0.03 -0.04 3.26 2.91 2bvfB1 HIS 72 HB3 -0.26 0.05 -0.02 -0.04 3.20 2.93 2bvfB1 HIS 72 HD2 -0.14 0.22 -0.14 -0.04 6.97 6.86 2bvfB1 HIS 72 HE1 -1.33 0.04 -0.05 -0.04 7.75 6.36 2bvfB1 ASN 73 H 0.03 -0.03 -0.19 -0.55 8.53 7.79 2bvfB1 ASN 73 HA 0.03 0.25 0.37 -0.75 4.76 4.66 2bvfB1 ASN 73 HB2 0.06 -0.01 0.09 -0.04 2.88 2.98 2bvfB1 ASN 73 HB3 -0.02 -0.10 0.16 -0.04 2.79 2.79 2bvfB1 ASN 73 HD21 0.36 0.09 -0.01 -0.04 7.03 7.43 2bvfB1 ASN 73 HD22 0.12 0.01 0.01 -0.04 7.74 7.84 2bvfB1 PRO 74 HA -0.06 0.07 0.45 -0.51 4.44 4.39 2bvfB1 PRO 74 HB2 -0.35 0.10 0.15 -0.04 2.28 2.14 2bvfB1 PRO 74 HB3 -0.32 0.01 0.13 -0.04 2.02 1.81 2bvfB1 PRO 74 HG2 -0.42 0.02 -0.02 -0.04 2.03 1.57 2bvfB1 PRO 74 HG3 -1.64 0.03 0.01 -0.04 2.03 0.39 2bvfB1 PRO 74 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 2bvfB1 PRO 74 HD3 -0.21 0.32 0.32 -0.04 3.65 4.03 2bvfB1 ASN 75 H -0.29 0.00 -0.39 -0.55 8.53 7.30 2bvfB1 ASN 75 HA -0.20 0.31 0.80 -0.75 4.76 4.92 2bvfB1 ASN 75 HB2 -1.28 -0.12 0.01 -0.04 2.88 1.46 2bvfB1 ASN 75 HB3 -0.95 0.06 0.05 -0.04 2.79 1.91 2bvfB1 ASN 75 HD21 0.10 0.28 0.10 -0.04 7.03 7.47 2bvfB1 ASN 75 HD22 -0.01 -0.10 0.04 -0.04 7.74 7.63 2bvfB1 GLY 76 H -0.47 0.39 -0.14 -0.55 8.43 7.67 2bvfB1 GLY 76 HA2 -0.51 0.03 0.28 -0.51 4.01 3.30 2bvfB1 GLY 76 HA3 -1.40 0.15 0.34 -0.51 4.01 2.59 2bvfB1 TYR 77 H -0.47 -0.03 -0.21 -0.55 8.29 7.04 2bvfB1 TYR 77 HA -0.10 0.16 0.33 -0.75 4.56 4.19 2bvfB1 TYR 77 HB2 -0.09 -0.16 0.01 -0.04 3.06 2.78 2bvfB1 TYR 77 HB3 -0.04 0.30 -0.07 -0.04 2.98 3.14 2bvfB1 TYR 77 HD2 -0.05 0.01 -0.08 -0.04 7.15 6.99 2bvfB1 TYR 77 HE2 -0.02 0.04 -0.07 -0.04 6.85 6.76 2bvfB1 ALA 78 H -0.04 -0.05 -0.31 -0.55 8.40 7.45 2bvfB1 ALA 78 HA 0.01 0.23 0.34 -0.75 4.34 4.16 2bvfB1 ALA 78 HB3 -0.02 -0.05 0.07 -0.04 1.41 1.37 2bvfB1 THR 79 H -0.11 0.36 -0.42 -0.55 8.28 7.57 2bvfB1 THR 79 HA -0.06 0.10 0.59 -0.75 4.39 4.26 2bvfB1 THR 79 HB -0.06 -0.02 -0.08 -0.04 4.32 4.12 2bvfB1 THR 79 HG23 -0.07 -0.00 -0.15 -0.04 1.22 0.95 2bvfB1 ASN 80 H -0.05 0.29 -0.04 -0.55 8.53 8.19 2bvfB1 ASN 80 HA -0.17 0.13 0.27 -0.75 4.76 4.24 2bvfB1 ASN 80 HB2 -0.07 -0.07 -0.02 -0.04 2.88 2.68 2bvfB1 ASN 80 HB3 -0.39 0.22 -0.15 -0.04 2.79 2.43 2bvfB1 ASN 80 HD21 0.04 0.30 -0.21 -0.04 7.03 7.12 2bvfB1 ASN 80 HD22 0.01 0.05 -0.42 -0.04 7.74 7.34 2bvfB1 ASP 81 H -0.00 0.20 0.00 -0.55 8.40 8.06 2bvfB1 ASP 81 HA 0.03 0.18 0.78 -0.75 4.63 4.86 2bvfB1 ASP 81 HB2 0.02 -0.03 0.07 -0.04 2.71 2.73 2bvfB1 ASP 81 HB3 0.03 0.01 0.21 -0.04 2.70 2.91 2bvfB1 GLY 82 H 0.05 0.64 0.06 -0.55 8.43 8.63 2bvfB1 GLY 82 HA2 0.05 0.07 0.30 -0.51 4.01 3.91 2bvfB1 GLY 82 HA3 0.04 0.10 0.37 -0.51 4.01 4.00 2bvfB1 GLY 83 H 0.05 0.00 -0.49 -0.55 8.43 7.44 2bvfB1 GLY 83 HA2 0.06 0.15 0.67 -0.51 4.01 4.38 2bvfB1 GLY 83 HA3 0.06 0.14 0.33 -0.51 4.01 4.03 2bvfB1 ILE 84 H 0.07 0.81 0.20 -0.55 8.25 8.78 2bvfB1 ILE 84 HA 0.07 0.22 0.99 -0.75 4.18 4.71 2bvfB1 ILE 84 HB 0.14 0.00 -0.11 -0.04 1.89 1.88 2bvfB1 ILE 84 HG12 0.04 -0.02 -0.32 -0.04 1.49 1.15 2bvfB1 ILE 84 HG13 0.04 0.04 -0.07 -0.04 1.21 1.18 2bvfB1 ILE 84 HG23 0.08 0.03 -0.12 -0.04 0.93 0.87 2bvfB1 ILE 84 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.78 2bvfB1 VAL 85 H 0.03 0.52 0.32 -0.55 8.24 8.56 2bvfB1 VAL 85 HA 0.02 0.29 0.91 -0.75 4.13 4.60 2bvfB1 VAL 85 HB -0.02 -0.05 0.17 -0.04 2.12 2.18 2bvfB1 VAL 85 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.63 2bvfB1 VAL 85 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 2bvfB1 LEU 86 H 0.04 0.86 0.29 -0.55 8.37 9.01 2bvfB1 LEU 86 HA 0.01 0.14 0.96 -0.75 4.35 4.70 2bvfB1 LEU 86 HB2 0.06 0.09 0.25 -0.04 1.64 2.00 2bvfB1 LEU 86 HB3 0.03 -0.09 0.05 -0.04 1.64 1.59 2bvfB1 LEU 86 HG 0.04 -0.06 0.02 -0.04 1.64 1.59 2bvfB1 LEU 86 HD13 0.06 0.03 -0.23 -0.04 0.93 0.75 2bvfB1 LEU 86 HD23 0.11 0.00 -0.06 -0.04 0.89 0.91 2bvfB1 ASP 87 H -0.02 0.57 0.16 -0.55 8.40 8.56 2bvfB1 ASP 87 HA -0.01 0.17 0.71 -0.75 4.63 4.75 2bvfB1 ASP 87 HB2 -0.04 0.10 -0.03 -0.04 2.71 2.70 2bvfB1 ASP 87 HB3 -0.03 -0.03 0.07 -0.04 2.70 2.66 2bvfB1 LEU 88 H -0.00 0.82 0.43 -0.55 8.37 9.07 2bvfB1 LEU 88 HA 0.00 0.12 0.61 -0.75 4.35 4.33 2bvfB1 LEU 88 HB2 0.01 0.07 0.02 -0.04 1.64 1.70 2bvfB1 LEU 88 HB3 0.01 -0.12 0.03 -0.04 1.64 1.52 2bvfB1 LEU 88 HG 0.00 0.16 -0.03 -0.04 1.64 1.73 2bvfB1 LEU 88 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2bvfB1 LEU 88 HD23 0.01 -0.02 -0.22 -0.04 0.89 0.61 2bvfB1 ARG 89 H -0.00 0.16 -0.30 -0.55 8.46 7.77 2bvfB1 ARG 89 HA 0.01 0.16 0.12 -0.75 4.34 3.89 2bvfB1 ARG 89 HB2 -0.00 -0.02 0.04 -0.04 1.90 1.88 2bvfB1 ARG 89 HB3 0.01 0.00 -0.03 -0.04 1.80 1.74 2bvfB1 ARG 89 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 2bvfB1 ARG 89 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 2bvfB1 ARG 89 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 2bvfB1 ARG 89 HD3 0.01 0.08 0.01 -0.04 3.22 3.28 2bvfB1 LEU 90 H 0.00 0.14 -0.28 -0.55 8.37 7.69 2bvfB1 LEU 90 HA 0.01 0.15 0.71 -0.75 4.35 4.46 2bvfB1 LEU 90 HB2 0.00 0.12 -0.08 -0.04 1.64 1.64 2bvfB1 LEU 90 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 2bvfB1 LEU 90 HG -0.00 -0.05 -0.07 -0.04 1.64 1.48 2bvfB1 LEU 90 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 2bvfB1 LEU 90 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 2bvfB1 MET 91 H 0.01 0.46 -0.33 -0.55 8.47 8.06 2bvfB1 MET 91 HA 0.01 0.13 0.81 -0.75 4.52 4.71 2bvfB1 MET 91 HB2 0.01 0.20 0.19 -0.04 2.15 2.51 2bvfB1 MET 91 HB3 0.02 -0.20 0.22 -0.04 2.03 2.03 2bvfB1 MET 91 HG2 0.01 0.06 -0.16 -0.04 2.63 2.50 2bvfB1 MET 91 HG3 0.01 0.12 -0.28 -0.04 2.56 2.36 2bvfB1 MET 91 HE3 0.01 0.11 -0.20 -0.04 2.10 1.97 2bvfB1 ASN 92 H 0.01 0.37 -0.35 -0.55 8.53 8.01 2bvfB1 ASN 92 HA 0.02 0.12 0.68 -0.75 4.76 4.82 2bvfB1 ASN 92 HB2 0.01 -0.09 0.10 -0.04 2.88 2.86 2bvfB1 ASN 92 HB3 0.02 0.29 -0.18 -0.04 2.79 2.88 2bvfB1 ASN 92 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2bvfB1 ASN 92 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 2bvfB1 SER 93 H 0.01 0.05 -0.15 -0.55 8.46 7.83 2bvfB1 SER 93 HA 0.02 0.10 0.43 -0.75 4.49 4.29 2bvfB1 SER 93 HB2 0.01 0.02 0.09 -0.04 3.95 4.02 2bvfB1 SER 93 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 2bvfB1 ILE 94 H 0.02 0.25 0.21 -0.55 8.25 8.19 2bvfB1 ILE 94 HA 0.00 0.22 0.85 -0.75 4.18 4.50 2bvfB1 ILE 94 HB 0.01 -0.01 0.08 -0.04 1.89 1.94 2bvfB1 ILE 94 HG12 -0.03 0.03 -0.17 -0.04 1.49 1.28 2bvfB1 ILE 94 HG13 0.00 0.11 -0.31 -0.04 1.21 0.97 2bvfB1 ILE 94 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 2bvfB1 ILE 94 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.60 2bvfB1 HIS 95 H 0.05 0.74 0.25 -0.55 8.41 8.91 2bvfB1 HIS 95 HA -0.06 0.17 0.86 -0.75 4.63 4.85 2bvfB1 HIS 95 HB2 -0.04 0.03 -0.00 -0.04 3.26 3.20 2bvfB1 HIS 95 HB3 -0.05 -0.02 0.15 -0.04 3.20 3.24 2bvfB1 HIS 95 HD2 -0.08 -0.09 -0.21 -0.04 6.97 6.55 2bvfB1 HIS 95 HE1 -0.07 -0.00 -0.02 -0.04 7.75 7.61 2bvfB1 ILE 96 H -0.48 0.22 0.07 -0.55 8.25 7.51 2bvfB1 ILE 96 HA -0.32 0.20 0.93 -0.75 4.18 4.23 2bvfB1 ILE 96 HB -1.01 -0.01 0.09 -0.04 1.89 0.92 2bvfB1 ILE 96 HG12 -0.13 -0.08 -0.17 -0.04 1.49 1.06 2bvfB1 ILE 96 HG13 0.07 0.17 -0.18 -0.04 1.21 1.24 2bvfB1 ILE 96 HG23 -0.30 0.01 -0.19 -0.04 0.93 0.41 2bvfB1 ILE 96 HD13 -0.07 -0.00 -0.28 -0.04 0.88 0.49 2bvfB1 ASP 97 H -0.26 0.96 0.32 -0.55 8.40 8.88 2bvfB1 ASP 97 HA -0.24 0.09 0.80 -0.75 4.63 4.52 2bvfB1 ASP 97 HB2 0.01 0.03 -0.02 -0.04 2.71 2.69 2bvfB1 ASP 97 HB3 -0.08 0.08 0.13 -0.04 2.70 2.79 2bvfB1 THR 98 H -0.28 0.29 0.03 -0.55 8.28 7.76 2bvfB1 THR 98 HA -0.15 0.13 0.34 -0.75 4.39 3.95 2bvfB1 THR 98 HB -0.05 0.10 0.08 -0.04 4.32 4.41 2bvfB1 THR 98 HG23 -0.36 0.03 -0.01 -0.04 1.22 0.85 2bvfB1 ALA 99 H -0.09 0.01 -0.16 -0.55 8.40 7.61 2bvfB1 ALA 99 HA -0.04 0.16 0.49 -0.75 4.34 4.20 2bvfB1 ALA 99 HB3 -0.03 -0.00 0.05 -0.04 1.41 1.39 2bvfB1 GLY 100 H -0.06 -0.03 -0.21 -0.55 8.43 7.58 2bvfB1 GLY 100 HA2 -0.04 0.15 0.55 -0.51 4.01 4.16 2bvfB1 GLY 100 HA3 -0.05 -0.05 0.23 -0.51 4.01 3.63 2bvfB1 SER 101 H -0.09 0.07 -0.65 -0.55 8.46 7.25 2bvfB1 SER 101 HA -0.12 -0.01 0.26 -0.75 4.49 3.87 2bvfB1 SER 101 HB2 -0.08 0.02 -0.08 -0.04 3.95 3.77 2bvfB1 SER 101 HB3 -0.12 0.09 0.10 -0.04 3.93 3.95 2bvfB1 ARG 102 H -0.13 0.46 0.09 -0.55 8.46 8.33 2bvfB1 ARG 102 HA -0.14 0.19 0.83 -0.75 4.34 4.47 2bvfB1 ARG 102 HB2 -0.06 0.05 0.03 -0.04 1.90 1.89 2bvfB1 ARG 102 HB3 -0.08 0.20 -0.30 -0.04 1.80 1.58 2bvfB1 ARG 102 HG2 -0.06 -0.11 -0.20 -0.04 1.67 1.26 2bvfB1 ARG 102 HG3 -0.04 -0.11 -0.32 -0.04 1.67 1.16 2bvfB1 ARG 102 HD2 -0.01 -0.08 -0.13 -0.04 3.22 2.96 2bvfB1 ARG 102 HD3 -0.01 -0.01 -0.16 -0.04 3.22 3.01 2bvfB1 ALA 103 H -0.08 0.57 0.32 -0.55 8.40 8.67 2bvfB1 ALA 103 HA -0.10 0.25 1.13 -0.75 4.34 4.86 2bvfB1 ALA 103 HB3 -0.12 -0.01 -0.08 -0.04 1.41 1.16 2bvfB1 ARG 104 H 0.04 0.56 0.30 -0.55 8.46 8.81 2bvfB1 ARG 104 HA 0.03 0.22 0.95 -0.75 4.34 4.78 2bvfB1 ARG 104 HB2 0.11 -0.03 0.14 -0.04 1.90 2.08 2bvfB1 ARG 104 HB3 0.02 -0.01 -0.10 -0.04 1.80 1.67 2bvfB1 ARG 104 HG2 0.03 0.03 -0.05 -0.04 1.67 1.63 2bvfB1 ARG 104 HG3 0.04 -0.01 -0.11 -0.04 1.67 1.55 2bvfB1 ARG 104 HD2 -0.08 -0.02 -0.07 -0.04 3.22 3.01 2bvfB1 ARG 104 HD3 -0.03 -0.01 -0.10 -0.04 3.22 3.03 2bvfB1 ILE 105 H 0.03 0.60 0.28 -0.55 8.25 8.60 2bvfB1 ILE 105 HA -0.00 0.31 0.99 -0.75 4.18 4.72 2bvfB1 ILE 105 HB -0.08 -0.01 -0.06 -0.04 1.89 1.69 2bvfB1 ILE 105 HG12 0.07 -0.07 -0.24 -0.04 1.49 1.21 2bvfB1 ILE 105 HG13 0.00 0.11 -0.09 -0.04 1.21 1.19 2bvfB1 ILE 105 HG23 -0.12 0.02 -0.21 -0.04 0.93 0.59 2bvfB1 ILE 105 HD13 -0.28 -0.04 -0.14 -0.04 0.88 0.38 2bvfB1 GLY 106 H 0.02 0.65 0.23 -0.55 8.43 8.78 2bvfB1 GLY 106 HA2 0.03 0.19 0.63 -0.51 4.01 4.35 2bvfB1 GLY 106 HA3 0.02 -0.06 0.25 -0.51 4.01 3.71 2bvfB1 GLY 107 H 0.03 0.38 0.15 -0.55 8.43 8.44 2bvfB1 GLY 107 HA2 0.05 -0.03 0.15 -0.51 4.01 3.67 2bvfB1 GLY 107 HA3 0.02 0.29 0.37 -0.51 4.01 4.19 2bvfB1 GLY 108 H 0.03 0.41 -0.34 -0.55 8.43 7.99 2bvfB1 GLY 108 HA2 0.03 -0.05 0.57 -0.51 4.01 4.04 2bvfB1 GLY 108 HA3 0.02 0.38 0.10 -0.51 4.01 4.00 2bvfB1 VAL 109 H 0.06 0.43 -0.20 -0.55 8.24 7.97 2bvfB1 VAL 109 HA 0.03 0.07 0.29 -0.75 4.13 3.76 2bvfB1 VAL 109 HB 0.05 0.03 0.03 -0.04 2.12 2.19 2bvfB1 VAL 109 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 2bvfB1 VAL 109 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 2bvfB1 ILE 110 H 0.03 0.17 0.18 -0.55 8.25 8.09 2bvfB1 ILE 110 HA 0.06 0.05 0.73 -0.75 4.18 4.27 2bvfB1 ILE 110 HB 0.03 -0.08 0.11 -0.04 1.89 1.91 2bvfB1 ILE 110 HG12 0.03 0.05 0.03 -0.04 1.49 1.56 2bvfB1 ILE 110 HG13 0.04 0.06 -0.00 -0.04 1.21 1.27 2bvfB1 ILE 110 HG23 0.03 0.02 -0.14 -0.04 0.93 0.79 2bvfB1 ILE 110 HD13 0.05 0.03 -0.23 -0.04 0.88 0.69 2bvfB1 SER 111 H 0.07 0.86 0.19 -0.55 8.46 9.03 2bvfB1 SER 111 HA 0.13 -0.01 0.17 -0.75 4.49 4.03 2bvfB1 SER 111 HB2 0.05 0.06 0.08 -0.04 3.95 4.10 2bvfB1 SER 111 HB3 0.11 -0.03 -0.08 -0.04 3.93 3.89 2bvfB1 GLY 112 H 0.01 0.65 0.06 -0.55 8.43 8.61 2bvfB1 GLY 112 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 2bvfB1 GLY 112 HA3 -0.02 0.12 0.31 -0.51 4.01 3.92 2bvfB1 ASP 113 H 0.01 0.25 -0.35 -0.55 8.40 7.76 2bvfB1 ASP 113 HA -0.00 0.07 0.57 -0.75 4.63 4.51 2bvfB1 ASP 113 HB2 0.01 0.09 0.13 -0.04 2.71 2.90 2bvfB1 ASP 113 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 2bvfB1 LEU 114 H -0.02 0.40 -0.11 -0.55 8.37 8.09 2bvfB1 LEU 114 HA -0.06 0.03 0.43 -0.75 4.35 4.00 2bvfB1 LEU 114 HB2 -0.19 -0.02 -0.04 -0.04 1.64 1.36 2bvfB1 LEU 114 HB3 -0.12 0.13 0.06 -0.04 1.64 1.67 2bvfB1 LEU 114 HG -0.16 -0.02 -0.33 -0.04 1.64 1.09 2bvfB1 LEU 114 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.61 2bvfB1 LEU 114 HD23 -0.81 0.01 -0.17 -0.04 0.89 -0.12 2bvfB1 VAL 115 H -0.00 0.59 -0.08 -0.55 8.24 8.20 2bvfB1 VAL 115 HA 0.06 -0.02 0.37 -0.75 4.13 3.78 2bvfB1 VAL 115 HB -0.02 0.09 0.08 -0.04 2.12 2.23 2bvfB1 VAL 115 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.76 2bvfB1 VAL 115 HG23 0.06 0.05 -0.08 -0.04 0.95 0.94 2bvfB1 LYS 116 H -0.01 0.52 -0.19 -0.55 8.42 8.19 2bvfB1 LYS 116 HA -0.01 -0.02 0.38 -0.75 4.32 3.92 2bvfB1 LYS 116 HB2 -0.01 0.07 0.19 -0.04 1.87 2.08 2bvfB1 LYS 116 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 2bvfB1 LYS 116 HG2 -0.02 -0.07 0.03 -0.04 1.46 1.36 2bvfB1 LYS 116 HG3 -0.02 0.24 0.13 -0.04 1.46 1.77 2bvfB1 LYS 116 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2bvfB1 LYS 116 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2bvfB1 LYS 116 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2bvfB1 LYS 116 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.86 2bvfB1 GLU 117 H 0.01 0.55 -0.19 -0.55 8.60 8.42 2bvfB1 GLU 117 HA 0.03 0.00 0.28 -0.75 4.29 3.85 2bvfB1 GLU 117 HB2 0.02 0.16 0.15 -0.04 2.09 2.37 2bvfB1 GLU 117 HB3 0.02 0.00 0.08 -0.04 1.99 2.05 2bvfB1 GLU 117 HG2 0.04 -0.03 -0.04 -0.04 2.34 2.27 2bvfB1 GLU 117 HG3 0.13 -0.05 -0.13 -0.04 2.34 2.25 2bvfB1 ALA 118 H 0.03 0.74 -0.11 -0.55 8.40 8.51 2bvfB1 ALA 118 HA 0.13 -0.02 0.44 -0.75 4.34 4.14 2bvfB1 ALA 118 HB3 0.02 -0.03 -0.14 -0.04 1.41 1.22 2bvfB1 ALA 119 H 0.05 0.56 -0.16 -0.55 8.40 8.30 2bvfB1 ALA 119 HA 0.06 0.05 0.45 -0.75 4.34 4.14 2bvfB1 ALA 119 HB3 0.03 0.02 0.14 -0.04 1.41 1.55 2bvfB1 LYS 120 H -0.02 0.41 -0.36 -0.55 8.42 7.89 2bvfB1 LYS 120 HA -0.15 0.02 0.43 -0.75 4.32 3.86 2bvfB1 LYS 120 HB2 -0.37 0.19 0.07 -0.04 1.87 1.72 2bvfB1 LYS 120 HB3 -0.49 -0.06 0.06 -0.04 1.79 1.26 2bvfB1 LYS 120 HG2 -0.12 -0.07 0.03 -0.04 1.46 1.26 2bvfB1 LYS 120 HG3 -0.07 0.24 0.05 -0.04 1.46 1.63 2bvfB1 LYS 120 HD2 -0.08 0.03 0.03 -0.04 1.69 1.63 2bvfB1 LYS 120 HD3 -0.17 -0.04 0.01 -0.04 1.68 1.44 2bvfB1 LYS 120 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 2bvfB1 LYS 120 HE3 -0.03 -0.02 -0.12 -0.04 2.99 2.78 2bvfB1 PHE 121 H 0.10 0.44 -0.37 -0.55 8.34 7.95 2bvfB1 PHE 121 HA -0.02 0.16 0.81 -0.75 4.62 4.81 2bvfB1 PHE 121 HB2 -0.05 0.10 0.06 -0.04 3.15 3.22 2bvfB1 PHE 121 HB3 -0.04 -0.06 0.13 -0.04 3.06 3.04 2bvfB1 PHE 121 HD2 -0.05 0.11 0.04 -0.04 7.28 7.34 2bvfB1 PHE 121 HE2 -0.05 -0.02 0.00 -0.04 7.38 7.28 2bvfB1 PHE 121 HZ -0.04 -0.03 0.01 -0.04 7.32 7.22 2bvfB1 GLY 122 H 0.04 0.33 -0.28 -0.55 8.43 7.97 2bvfB1 GLY 122 HA2 0.04 0.04 0.32 -0.51 4.01 3.89 2bvfB1 GLY 122 HA3 0.04 0.05 0.42 -0.51 4.01 4.01 2bvfB1 LEU 123 H 0.08 0.39 -0.07 -0.55 8.37 8.23 2bvfB1 LEU 123 HA 0.03 0.29 0.91 -0.75 4.35 4.83 2bvfB1 LEU 123 HB2 0.03 -0.02 -0.15 -0.04 1.64 1.46 2bvfB1 LEU 123 HB3 -0.03 -0.03 -0.15 -0.04 1.64 1.39 2bvfB1 LEU 123 HG 0.05 0.11 -0.49 -0.04 1.64 1.27 2bvfB1 LEU 123 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.62 2bvfB1 LEU 123 HD23 -0.03 0.02 -0.24 -0.04 0.89 0.60 2bvfB1 ALA 124 H 0.02 0.77 0.15 -0.55 8.40 8.79 2bvfB1 ALA 124 HA 0.12 0.08 0.81 -0.75 4.34 4.59 2bvfB1 ALA 124 HB3 -0.07 0.01 -0.13 -0.04 1.41 1.19 2bvfB1 ALA 125 H 0.12 0.12 0.02 -0.55 8.40 8.11 2bvfB1 ALA 125 HA 0.02 0.27 0.77 -0.75 4.34 4.64 2bvfB1 ALA 125 HB3 -0.03 0.00 -0.16 -0.04 1.41 1.18 2bvfB1 VAL 126 H 0.14 0.31 0.03 -0.55 8.24 8.16 2bvfB1 VAL 126 HA 0.14 0.01 0.55 -0.75 4.13 4.07 2bvfB1 VAL 126 HB 0.15 0.05 0.08 -0.04 2.12 2.36 2bvfB1 VAL 126 HG13 0.06 0.01 -0.39 -0.04 0.97 0.61 2bvfB1 VAL 126 HG23 0.13 0.03 -0.13 -0.04 0.95 0.95 2bvfB1 THR 127 H 0.22 0.19 0.07 -0.55 8.28 8.22 2bvfB1 THR 127 HA 0.21 0.17 0.67 -0.75 4.39 4.69 2bvfB1 THR 127 HB 0.21 -0.16 0.04 -0.04 4.32 4.37 2bvfB1 THR 127 HG23 0.23 0.04 -0.39 -0.04 1.22 1.06 2bvfB1 GLY 128 H 0.04 0.06 -0.00 -0.55 8.43 7.98 2bvfB1 GLY 128 HA2 -0.11 0.45 0.45 -0.51 4.01 4.28 2bvfB1 GLY 128 HA3 -0.06 -0.04 0.33 -0.51 4.01 3.72 2bvfB1 MET 129 H -0.16 0.22 0.20 -0.55 8.47 8.18 2bvfB1 MET 129 HA -0.03 0.11 0.60 -0.75 4.52 4.45 2bvfB1 MET 129 HB2 -0.16 0.01 0.07 -0.04 2.15 2.02 2bvfB1 MET 129 HB3 -0.13 0.07 0.03 -0.04 2.03 1.95 2bvfB1 MET 129 HG2 -1.90 -0.02 -0.02 -0.04 2.63 0.65 2bvfB1 MET 129 HG3 -0.58 -0.07 0.01 -0.04 2.56 1.87 2bvfB1 MET 129 HE3 -0.40 0.01 -0.19 -0.04 2.10 1.48 2bvfB1 HIS 130 H 0.01 -0.00 -0.17 -0.55 8.41 7.71 2bvfB1 HIS 130 HA -0.03 0.36 0.70 -0.75 4.63 4.91 2bvfB1 HIS 130 HB2 -0.13 0.04 -0.03 -0.04 3.26 3.10 2bvfB1 HIS 130 HB3 -0.24 -0.12 0.05 -0.04 3.20 2.84 2bvfB1 HIS 130 HD2 -0.03 0.09 -0.11 -0.04 6.97 6.88 2bvfB1 HIS 130 HE1 -0.05 0.07 -0.02 -0.04 7.75 7.70 2bvfB1 PRO 131 HA -0.03 0.03 0.31 -0.51 4.44 4.24 2bvfB1 PRO 131 HB2 -0.06 -0.00 0.02 -0.04 2.28 2.19 2bvfB1 PRO 131 HB3 -0.08 0.06 -0.01 -0.04 2.02 1.95 2bvfB1 PRO 131 HG2 -0.24 0.04 0.02 -0.04 2.03 1.81 2bvfB1 PRO 131 HG3 -0.17 0.11 0.07 -0.04 2.03 2.00 2bvfB1 PRO 131 HD2 -0.97 0.09 0.07 -0.04 3.68 2.83 2bvfB1 PRO 131 HD3 -0.24 0.48 0.21 -0.04 3.65 4.06 2bvfB1 LYS 132 H 0.30 0.13 -0.39 -0.55 8.42 7.90 2bvfB1 LYS 132 HA 0.04 0.16 0.59 -0.75 4.32 4.36 2bvfB1 LYS 132 HB2 0.16 0.00 -0.00 -0.04 1.87 1.99 2bvfB1 LYS 132 HB3 0.18 0.07 0.08 -0.04 1.79 2.09 2bvfB1 LYS 132 HG2 0.07 -0.09 -0.12 -0.04 1.46 1.28 2bvfB1 LYS 132 HG3 0.21 0.09 -0.03 -0.04 1.46 1.69 2bvfB1 LYS 132 HD2 0.07 -0.02 -0.02 -0.04 1.69 1.68 2bvfB1 LYS 132 HD3 0.05 -0.00 -0.08 -0.04 1.68 1.60 2bvfB1 LYS 132 HE2 0.11 0.04 -0.03 -0.04 2.99 3.07 2bvfB1 LYS 132 HE3 0.12 0.02 -0.01 -0.04 2.99 3.08 2bvfB1 VAL 133 H -0.08 0.23 -0.31 -0.55 8.24 7.53 2bvfB1 VAL 133 HA -0.23 0.04 0.41 -0.75 4.13 3.60 2bvfB1 VAL 133 HB -0.10 0.06 0.06 -0.04 2.12 2.09 2bvfB1 VAL 133 HG13 -0.08 0.04 -0.09 -0.04 0.97 0.80 2bvfB1 VAL 133 HG23 -0.47 -0.01 -0.03 -0.04 0.95 0.40 2bvfB1 GLY 134 H 0.01 -0.01 0.24 -0.55 8.43 8.12 2bvfB1 GLY 134 HA2 0.05 0.25 0.58 -0.51 4.01 4.39 2bvfB1 GLY 134 HA3 0.03 -0.22 0.41 -0.51 4.01 3.72 2bvfB1 PHE 135 H 0.18 0.82 0.29 -0.55 8.34 9.08 2bvfB1 PHE 135 HA -0.01 0.02 0.28 -0.75 4.62 4.16 2bvfB1 PHE 135 HB2 0.00 -0.03 -0.13 -0.04 3.15 2.95 2bvfB1 PHE 135 HB3 0.00 0.09 -0.00 -0.04 3.06 3.11 2bvfB1 PHE 135 HD2 0.00 -0.04 -0.14 -0.04 7.28 7.06 2bvfB1 PHE 135 HE2 0.01 0.15 -0.12 -0.04 7.38 7.38 2bvfB1 PHE 135 HZ 0.01 0.14 -0.11 -0.04 7.32 7.32 2bvfB1 CYS 136 H 0.09 0.28 -0.09 -0.55 8.50 8.22 2bvfB1 CYS 136 HA -0.23 0.07 0.35 -0.75 4.58 4.03 2bvfB1 CYS 136 HB2 -0.01 0.14 0.10 -0.04 2.97 3.16 2bvfB1 CYS 136 HB3 -0.05 0.01 0.00 -0.04 2.97 2.88 2bvfB1 GLY 137 H -0.05 -0.00 -0.35 -0.55 8.43 7.48 2bvfB1 GLY 137 HA2 -0.09 0.13 0.40 -0.51 4.01 3.94 2bvfB1 GLY 137 HA3 -0.05 -0.13 0.26 -0.51 4.01 3.58 2bvfB1 LEU 138 H -0.14 0.40 -0.39 -0.55 8.37 7.69 2bvfB1 LEU 138 HA -0.06 0.08 0.62 -0.75 4.35 4.24 2bvfB1 LEU 138 HB2 -0.08 -0.08 0.01 -0.04 1.64 1.44 2bvfB1 LEU 138 HB3 -0.17 0.15 0.13 -0.04 1.64 1.70 2bvfB1 LEU 138 HG -0.14 0.05 -0.42 -0.04 1.64 1.09 2bvfB1 LEU 138 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.77 2bvfB1 LEU 138 HD23 -0.12 -0.00 -0.07 -0.04 0.89 0.66 2bvfB1 ALA 139 H -0.43 0.67 0.09 -0.55 8.40 8.19 2bvfB1 ALA 139 HA -0.23 0.26 0.16 -0.75 4.34 3.78 2bvfB1 ALA 139 HB3 -0.76 0.01 -0.10 -0.04 1.41 0.52 2bvfB1 LEU 140 H -0.21 0.49 0.02 -0.55 8.37 8.13 2bvfB1 LEU 140 HA -0.12 0.20 0.75 -0.75 4.35 4.42 2bvfB1 LEU 140 HB2 -0.13 0.11 0.02 -0.04 1.64 1.60 2bvfB1 LEU 140 HB3 -0.11 -0.13 0.18 -0.04 1.64 1.53 2bvfB1 LEU 140 HG -0.12 -0.07 0.12 -0.04 1.64 1.52 2bvfB1 LEU 140 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 2bvfB1 LEU 140 HD23 -0.07 0.01 0.02 -0.04 0.89 0.81 2bvfB1 ASN 141 H -0.10 0.17 -0.84 -0.55 8.53 7.21 2bvfB1 ASN 141 HA 0.06 0.30 0.60 -0.75 4.76 4.97 2bvfB1 ASN 141 HB2 -0.00 0.20 -0.08 -0.04 2.88 2.96 2bvfB1 ASN 141 HB3 0.26 -0.14 0.12 -0.04 2.79 3.00 2bvfB1 ASN 141 HD21 -0.27 -0.10 -0.03 -0.04 7.03 6.59 2bvfB1 ASN 141 HD22 -0.13 0.52 0.07 -0.04 7.74 8.16 2bvfB1 GLY 142 H -0.07 0.29 -0.20 -0.55 8.43 7.90 2bvfB1 GLY 142 HA2 -0.07 0.04 0.29 -0.51 4.01 3.76 2bvfB1 GLY 142 HA3 -0.05 0.11 0.90 -0.51 4.01 4.45 2bvfB1 GLY 143 H -0.06 0.12 0.02 -0.55 8.43 7.96 2bvfB1 GLY 143 HA2 -0.09 -0.01 0.29 -0.51 4.01 3.69 2bvfB1 GLY 143 HA3 -0.11 0.13 0.48 -0.51 4.01 4.00 2bvfB1 VAL 144 H -0.16 0.10 0.12 -0.55 8.24 7.75 2bvfB1 VAL 144 HA -0.34 0.23 0.82 -0.75 4.13 4.08 2bvfB1 VAL 144 HB -1.14 0.09 0.02 -0.04 2.12 1.05 2bvfB1 VAL 144 HG13 -0.06 0.01 -0.04 -0.04 0.97 0.84 2bvfB1 VAL 144 HG23 -0.26 -0.02 -0.04 -0.04 0.95 0.59 2bvfB1 GLY 145 H -0.46 0.26 0.15 -0.55 8.43 7.84 2bvfB1 GLY 145 HA2 -0.45 0.03 0.37 -0.51 4.01 3.45 2bvfB1 GLY 145 HA3 -0.17 0.33 0.37 -0.51 4.01 4.03 2bvfB1 PHE 146 H 0.02 0.22 0.02 -0.55 8.34 8.06 2bvfB1 PHE 146 HA 0.03 0.12 0.26 -0.75 4.62 4.28 2bvfB1 PHE 146 HB2 0.41 -0.00 0.05 -0.04 3.15 3.57 2bvfB1 PHE 146 HB3 0.16 0.07 0.06 -0.04 3.06 3.31 2bvfB1 PHE 146 HD2 0.03 0.02 -0.00 -0.04 7.28 7.28 2bvfB1 PHE 146 HE2 -0.04 0.07 -0.10 -0.04 7.38 7.27 2bvfB1 PHE 146 HZ -0.01 0.03 -0.09 -0.04 7.32 7.21 2bvfB1 LEU 147 H 0.10 0.06 -0.39 -0.55 8.37 7.59 2bvfB1 LEU 147 HA -0.03 0.19 0.55 -0.75 4.35 4.30 2bvfB1 LEU 147 HB2 0.05 0.00 -0.05 -0.04 1.64 1.60 2bvfB1 LEU 147 HB3 0.13 0.02 0.02 -0.04 1.64 1.77 2bvfB1 LEU 147 HG -0.39 -0.08 -0.11 -0.04 1.64 1.02 2bvfB1 LEU 147 HD13 -0.21 0.02 -0.22 -0.04 0.93 0.47 2bvfB1 LEU 147 HD23 -0.22 0.02 -0.11 -0.04 0.89 0.55 2bvfB1 THR 148 H -0.15 0.32 -0.29 -0.55 8.28 7.61 2bvfB1 THR 148 HA -0.21 0.34 0.28 -0.75 4.39 4.04 2bvfB1 THR 148 HB -0.34 0.11 0.06 -0.04 4.32 4.10 2bvfB1 THR 148 HG23 -0.94 -0.01 -0.22 -0.04 1.22 0.01 2bvfB1 PRO 149 HA -0.10 0.08 0.35 -0.51 4.44 4.26 2bvfB1 PRO 149 HB2 -0.12 0.04 -0.23 -0.04 2.28 1.93 2bvfB1 PRO 149 HB3 -0.10 0.21 -0.28 -0.04 2.02 1.80 2bvfB1 PRO 149 HG2 -0.02 -0.04 -0.47 -0.04 2.03 1.45 2bvfB1 PRO 149 HG3 0.00 0.12 -0.42 -0.04 2.03 1.69 2bvfB1 PRO 149 HD2 -0.06 0.17 -0.29 -0.04 3.68 3.46 2bvfB1 PRO 149 HD3 -0.02 0.02 -0.09 -0.04 3.65 3.52 2bvfB1 LYS 150 H -0.23 0.20 -0.41 -0.55 8.42 7.42 2bvfB1 LYS 150 HA -0.30 0.14 0.68 -0.75 4.32 4.09 2bvfB1 LYS 150 HB2 -0.36 -0.03 0.04 -0.04 1.87 1.47 2bvfB1 LYS 150 HB3 -0.91 0.03 0.07 -0.04 1.79 0.94 2bvfB1 LYS 150 HG2 -1.36 -0.01 -0.08 -0.04 1.46 -0.03 2bvfB1 LYS 150 HG3 -0.42 0.00 0.06 -0.04 1.46 1.06 2bvfB1 LYS 150 HD2 -0.21 0.02 0.01 -0.04 1.69 1.47 2bvfB1 LYS 150 HD3 -0.41 -0.02 0.00 -0.04 1.68 1.22 2bvfB1 LYS 150 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.87 2bvfB1 LYS 150 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 2bvfB1 TYR 151 H -0.21 0.59 0.11 -0.55 8.29 8.24 2bvfB1 TYR 151 HA -0.16 0.21 0.88 -0.75 4.56 4.73 2bvfB1 TYR 151 HB2 -0.19 -0.02 -0.11 -0.04 3.06 2.70 2bvfB1 TYR 151 HB3 -0.25 0.00 0.03 -0.04 2.98 2.72 2bvfB1 TYR 151 HD2 -0.39 0.01 -0.09 -0.04 7.15 6.64 2bvfB1 TYR 151 HE2 -0.29 -0.01 -0.07 -0.04 6.85 6.44 2bvfB1 GLY 152 H -0.09 0.39 -0.03 -0.55 8.43 8.15 2bvfB1 GLY 152 HA2 -0.04 0.08 0.28 -0.51 4.01 3.82 2bvfB1 GLY 152 HA3 0.10 0.05 0.34 -0.51 4.01 3.99 2bvfB1 LEU 153 H 0.11 0.09 0.10 -0.55 8.37 8.12 2bvfB1 LEU 153 HA -0.12 0.17 0.41 -0.75 4.35 4.05 2bvfB1 LEU 153 HB2 -0.02 -0.05 -0.03 -0.04 1.64 1.50 2bvfB1 LEU 153 HB3 -0.09 -0.08 -0.29 -0.04 1.64 1.15 2bvfB1 LEU 153 HG -0.11 0.03 -0.02 -0.04 1.64 1.49 2bvfB1 LEU 153 HD13 -0.40 0.04 -0.15 -0.04 0.93 0.38 2bvfB1 LEU 153 HD23 -0.03 -0.04 -0.22 -0.04 0.89 0.56 2bvfB1 ALA 154 H -0.07 0.58 0.13 -0.55 8.40 8.49 2bvfB1 ALA 154 HA 0.07 0.08 0.33 -0.75 4.34 4.06 2bvfB1 ALA 154 HB3 -0.08 -0.01 0.01 -0.04 1.41 1.30 2bvfB1 SER 155 H -0.06 0.34 -0.11 -0.55 8.46 8.08 2bvfB1 SER 155 HA -0.07 0.06 0.37 -0.75 4.49 4.09 2bvfB1 SER 155 HB2 -0.09 0.00 -0.25 -0.04 3.95 3.57 2bvfB1 SER 155 HB3 -0.09 0.02 0.09 -0.04 3.93 3.91 2bvfB1 ASP 156 H 0.04 0.28 -0.51 -0.55 8.40 7.65 2bvfB1 ASP 156 HA 0.05 0.06 0.37 -0.75 4.63 4.35 2bvfB1 ASP 156 HB2 0.11 0.33 0.04 -0.04 2.71 3.14 2bvfB1 ASP 156 HB3 0.13 -0.04 0.10 -0.04 2.70 2.85 2bvfB1 ASN 157 H 0.08 0.39 -0.50 -0.55 8.53 7.95 2bvfB1 ASN 157 HA 0.14 0.19 0.87 -0.75 4.76 5.20 2bvfB1 ASN 157 HB2 0.16 0.06 0.13 -0.04 2.88 3.18 2bvfB1 ASN 157 HB3 0.16 -0.05 0.24 -0.04 2.79 3.11 2bvfB1 ASN 157 HD21 0.12 0.51 -0.17 -0.04 7.03 7.46 2bvfB1 ASN 157 HD22 0.11 0.07 -0.11 -0.04 7.74 7.77 2bvfB1 ILE 158 H 0.07 0.36 -0.15 -0.55 8.25 7.98 2bvfB1 ILE 158 HA 0.14 0.05 0.82 -0.75 4.18 4.43 2bvfB1 ILE 158 HB -0.01 0.15 0.13 -0.04 1.89 2.12 2bvfB1 ILE 158 HG12 0.11 -0.09 -0.04 -0.04 1.49 1.43 2bvfB1 ILE 158 HG13 0.04 0.09 0.06 -0.04 1.21 1.35 2bvfB1 ILE 158 HG23 0.16 -0.03 -0.10 -0.04 0.93 0.92 2bvfB1 ILE 158 HD13 -0.07 -0.03 -0.10 -0.04 0.88 0.65 2bvfB1 LEU 159 H 0.14 0.75 0.40 -0.55 8.37 9.12 2bvfB1 LEU 159 HA 0.20 0.18 0.82 -0.75 4.35 4.80 2bvfB1 LEU 159 HB2 0.06 -0.07 -0.14 -0.04 1.64 1.44 2bvfB1 LEU 159 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.55 2bvfB1 LEU 159 HG 0.05 0.04 -0.20 -0.04 1.64 1.48 2bvfB1 LEU 159 HD13 -0.02 -0.01 -0.22 -0.04 0.93 0.64 2bvfB1 LEU 159 HD23 0.04 0.02 -0.04 -0.04 0.89 0.88 2bvfB1 GLY 160 H 0.16 0.36 0.35 -0.55 8.43 8.76 2bvfB1 GLY 160 HA2 -0.11 0.21 0.56 -0.51 4.01 4.17 2bvfB1 GLY 160 HA3 0.02 -0.02 0.45 -0.51 4.01 3.96 2bvfB1 ALA 161 H -0.28 0.53 0.36 -0.55 8.40 8.47 2bvfB1 ALA 161 HA 0.10 0.15 0.83 -0.75 4.34 4.66 2bvfB1 ALA 161 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 2bvfB1 THR 162 H 0.10 0.73 0.38 -0.55 8.28 8.94 2bvfB1 THR 162 HA 0.17 0.34 1.04 -0.75 4.39 5.18 2bvfB1 THR 162 HB 0.07 -0.16 0.21 -0.04 4.32 4.40 2bvfB1 THR 162 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 2bvfB1 LEU 163 H 0.04 0.66 0.29 -0.55 8.37 8.82 2bvfB1 LEU 163 HA -0.02 0.25 0.97 -0.75 4.35 4.80 2bvfB1 LEU 163 HB2 -0.03 -0.03 -0.11 -0.04 1.64 1.43 2bvfB1 LEU 163 HB3 -0.05 0.07 -0.31 -0.04 1.64 1.31 2bvfB1 LEU 163 HG -0.06 -0.03 -0.38 -0.04 1.64 1.13 2bvfB1 LEU 163 HD13 -0.06 -0.03 -0.38 -0.04 0.93 0.41 2bvfB1 LEU 163 HD23 -0.08 0.02 -0.37 -0.04 0.89 0.42 2bvfB1 VAL 164 H -0.01 0.62 0.31 -0.55 8.24 8.61 2bvfB1 VAL 164 HA 0.06 0.33 0.90 -0.75 4.13 4.66 2bvfB1 VAL 164 HB 0.04 -0.07 0.15 -0.04 2.12 2.21 2bvfB1 VAL 164 HG13 0.10 0.06 -0.23 -0.04 0.97 0.85 2bvfB1 VAL 164 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 2bvfB1 THR 165 H 0.11 0.63 0.18 -0.55 8.28 8.65 2bvfB1 THR 165 HA 0.18 0.29 0.65 -0.75 4.39 4.76 2bvfB1 THR 165 HB 0.21 0.14 0.26 -0.04 4.32 4.90 2bvfB1 THR 165 HG23 0.18 0.07 0.02 -0.04 1.22 1.45 2bvfB1 ALA 166 H 0.36 0.36 0.18 -0.55 8.40 8.76 2bvfB1 ALA 166 HA 0.07 0.10 0.39 -0.75 4.34 4.14 2bvfB1 ALA 166 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2bvfB1 THR 167 H 0.11 0.02 -0.33 -0.55 8.28 7.54 2bvfB1 THR 167 HA 0.04 0.22 0.56 -0.75 4.39 4.45 2bvfB1 THR 167 HB 0.04 0.04 0.11 -0.04 4.32 4.47 2bvfB1 THR 167 HG23 0.05 0.02 -0.00 -0.04 1.22 1.25 2bvfB1 GLY 168 H 0.11 0.50 -0.32 -0.55 8.43 8.18 2bvfB1 GLY 168 HA2 0.09 0.03 0.30 -0.51 4.01 3.91 2bvfB1 GLY 168 HA3 0.06 0.17 0.69 -0.51 4.01 4.43 2bvfB1 ASP 169 H 0.08 -0.02 -0.22 -0.55 8.40 7.70 2bvfB1 ASP 169 HA 0.06 0.08 0.49 -0.75 4.63 4.51 2bvfB1 ASP 169 HB2 0.07 0.03 0.04 -0.04 2.71 2.80 2bvfB1 ASP 169 HB3 0.09 -0.05 0.03 -0.04 2.70 2.73 2bvfB1 VAL 170 H 0.05 0.15 0.21 -0.55 8.24 8.10 2bvfB1 VAL 170 HA 0.06 0.25 0.97 -0.75 4.13 4.66 2bvfB1 VAL 170 HB 0.04 -0.02 0.17 -0.04 2.12 2.26 2bvfB1 VAL 170 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 2bvfB1 VAL 170 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.93 2bvfB1 ILE 171 H 0.06 0.81 0.40 -0.55 8.25 8.98 2bvfB1 ILE 171 HA 0.09 0.20 1.02 -0.75 4.18 4.74 2bvfB1 ILE 171 HB 0.09 0.00 0.08 -0.04 1.89 2.02 2bvfB1 ILE 171 HG12 0.06 0.07 -0.05 -0.04 1.49 1.53 2bvfB1 ILE 171 HG13 0.01 -0.08 -0.22 -0.04 1.21 0.88 2bvfB1 ILE 171 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.79 2bvfB1 ILE 171 HD13 0.04 0.02 -0.10 -0.04 0.88 0.79 2bvfB1 TYR 172 H 0.14 0.22 0.19 -0.55 8.29 8.29 2bvfB1 TYR 172 HA -0.00 0.30 1.11 -0.75 4.56 5.22 2bvfB1 TYR 172 HB2 -0.00 -0.03 -0.10 -0.04 3.06 2.89 2bvfB1 TYR 172 HB3 -0.00 -0.03 0.04 -0.04 2.98 2.95 2bvfB1 TYR 172 HD2 -0.02 -0.02 -0.15 -0.04 7.15 6.92 2bvfB1 TYR 172 HE2 -0.04 -0.07 -0.18 -0.04 6.85 6.52 2bvfB1 CYS 173 H -0.62 0.52 0.35 -0.55 8.50 8.20 2bvfB1 CYS 173 HA -0.26 0.35 0.69 -0.75 4.58 4.60 2bvfB1 CYS 173 HB2 -0.02 0.10 0.12 -0.04 2.97 3.12 2bvfB1 CYS 173 HB3 -0.13 -0.03 -0.07 -0.04 2.97 2.70 2bvfB1 SER 174 H -0.31 0.80 0.30 -0.55 8.46 8.70 2bvfB1 SER 174 HA -1.33 0.22 0.39 -0.75 4.49 3.01 2bvfB1 SER 174 HB2 -0.39 0.14 0.32 -0.04 3.95 3.98 2bvfB1 SER 174 HB3 -0.41 0.08 0.08 -0.04 3.93 3.65 2bvfB1 ASP 175 H -0.72 0.31 0.18 -0.55 8.40 7.62 2bvfB1 ASP 175 HA -0.12 0.12 0.41 -0.75 4.63 4.29 2bvfB1 ASP 175 HB2 -0.02 0.03 0.10 -0.04 2.71 2.79 2bvfB1 ASP 175 HB3 -0.10 0.09 0.15 -0.04 2.70 2.80 2bvfB1 ASP 176 H -0.17 -0.04 -0.44 -0.55 8.40 7.20 2bvfB1 ASP 176 HA -0.03 0.16 0.41 -0.75 4.63 4.42 2bvfB1 ASP 176 HB2 -0.02 -0.04 -0.02 -0.04 2.71 2.59 2bvfB1 ASP 176 HB3 -0.00 0.01 -0.05 -0.04 2.70 2.62 2bvfB1 GLU 177 H -0.11 0.18 -0.22 -0.55 8.60 7.89 2bvfB1 GLU 177 HA 0.01 0.16 0.91 -0.75 4.29 4.61 2bvfB1 GLU 177 HB2 0.07 0.04 -0.18 -0.04 2.09 1.98 2bvfB1 GLU 177 HB3 0.04 -0.10 -0.10 -0.04 1.99 1.80 2bvfB1 GLU 177 HG2 0.04 0.31 -0.22 -0.04 2.34 2.43 2bvfB1 GLU 177 HG3 0.06 -0.05 0.03 -0.04 2.34 2.33 2bvfB1 ARG 178 H 0.03 0.15 0.17 -0.55 8.46 8.26 2bvfB1 ARG 178 HA 0.06 0.03 0.40 -0.75 4.34 4.07 2bvfB1 ARG 178 HB2 -0.03 0.16 0.24 -0.04 1.90 2.23 2bvfB1 ARG 178 HB3 0.05 -0.09 0.23 -0.04 1.80 1.95 2bvfB1 ARG 178 HG2 0.12 -0.00 0.11 -0.04 1.67 1.85 2bvfB1 ARG 178 HG3 0.06 -0.04 0.02 -0.04 1.67 1.67 2bvfB1 ARG 178 HD2 0.04 0.21 -0.01 -0.04 3.22 3.42 2bvfB1 ARG 178 HD3 0.16 -0.02 0.00 -0.04 3.22 3.32 2bvfB1 PRO 179 HA 0.14 0.25 0.17 -0.51 4.44 4.48 2bvfB1 PRO 179 HB2 0.06 0.01 -0.06 -0.04 2.28 2.24 2bvfB1 PRO 179 HB3 0.07 0.19 0.05 -0.04 2.02 2.29 2bvfB1 PRO 179 HG2 0.02 0.05 0.00 -0.04 2.03 2.06 2bvfB1 PRO 179 HG3 0.01 0.15 -0.20 -0.04 2.03 1.95 2bvfB1 PRO 179 HD2 0.04 0.07 0.11 -0.04 3.68 3.85 2bvfB1 PRO 179 HD3 0.02 -0.02 0.05 -0.04 3.65 3.66 2bvfB1 GLU 180 H 0.07 0.08 -0.22 -0.55 8.60 7.98 2bvfB1 GLU 180 HA 0.12 0.16 0.53 -0.75 4.29 4.34 2bvfB1 GLU 180 HB2 0.02 0.01 0.05 -0.04 2.09 2.12 2bvfB1 GLU 180 HB3 0.07 -0.03 0.00 -0.04 1.99 1.98 2bvfB1 GLU 180 HG2 -0.00 0.01 -0.05 -0.04 2.34 2.26 2bvfB1 GLU 180 HG3 0.08 0.02 -0.12 -0.04 2.34 2.28 2bvfB1 LEU 181 H 0.05 0.06 -0.15 -0.55 8.37 7.78 2bvfB1 LEU 181 HA -0.29 0.09 0.56 -0.75 4.35 3.95 2bvfB1 LEU 181 HB2 -0.48 -0.01 0.07 -0.04 1.64 1.18 2bvfB1 LEU 181 HB3 -0.16 0.14 0.14 -0.04 1.64 1.73 2bvfB1 LEU 181 HG -0.27 -0.01 -0.35 -0.04 1.64 0.96 2bvfB1 LEU 181 HD13 -0.74 0.00 -0.06 -0.04 0.93 0.09 2bvfB1 LEU 181 HD23 -0.60 0.00 -0.14 -0.04 0.89 0.12 2bvfB1 PHE 182 H 0.13 0.60 -0.11 -0.55 8.34 8.40 2bvfB1 PHE 182 HA -0.11 -0.04 0.22 -0.75 4.62 3.93 2bvfB1 PHE 182 HB2 -0.10 -0.06 -0.09 -0.04 3.15 2.86 2bvfB1 PHE 182 HB3 -0.00 0.14 -0.02 -0.04 3.06 3.13 2bvfB1 PHE 182 HD2 -0.04 0.01 -0.28 -0.04 7.28 6.93 2bvfB1 PHE 182 HE2 0.00 -0.04 -0.33 -0.04 7.38 6.96 2bvfB1 PHE 182 HZ 0.01 0.25 -0.07 -0.04 7.32 7.47 2bvfB1 TRP 183 H 0.27 0.54 -0.21 -0.55 7.97 8.03 2bvfB1 TRP 183 HA -0.25 0.05 0.38 -0.75 4.62 4.04 2bvfB1 TRP 183 HB2 -0.02 0.00 0.12 -0.04 3.23 3.29 2bvfB1 TRP 183 HB3 -0.07 0.07 0.17 -0.04 3.23 3.36 2bvfB1 TRP 183 HD1 -0.03 0.04 0.03 -0.04 7.22 7.21 2bvfB1 TRP 183 HE1 0.00 0.42 0.06 -0.04 10.20 10.64 2bvfB1 TRP 183 HE3 -0.10 0.12 -0.05 -0.04 7.59 7.51 2bvfB1 TRP 183 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.35 2bvfB1 TRP 183 HZ3 -0.08 -0.02 -0.35 -0.04 7.13 6.64 2bvfB1 TRP 183 HH2 -0.03 0.06 -0.00 -0.04 7.19 7.18 2bvfB1 ALA 184 H 0.02 0.36 -0.40 -0.55 8.40 7.83 2bvfB1 ALA 184 HA -0.95 0.04 0.22 -0.75 4.34 2.89 2bvfB1 ALA 184 HB3 -0.30 0.01 0.04 -0.04 1.41 1.11 2bvfB1 VAL 185 H -0.23 0.56 -0.20 -0.55 8.24 7.81 2bvfB1 VAL 185 HA 0.00 -0.05 0.32 -0.75 4.13 3.65 2bvfB1 VAL 185 HB -0.07 -0.14 0.06 -0.04 2.12 1.94 2bvfB1 VAL 185 HG13 -0.06 0.09 -0.10 -0.04 0.97 0.85 2bvfB1 VAL 185 HG23 -0.14 0.06 -0.12 -0.04 0.95 0.70 2bvfB1 ARG 186 H -0.39 0.46 -0.42 -0.55 8.46 7.55 2bvfB1 ARG 186 HA -0.18 0.05 0.64 -0.75 4.34 4.10 2bvfB1 ARG 186 HB2 -0.36 0.10 0.21 -0.04 1.90 1.80 2bvfB1 ARG 186 HB3 -0.19 0.04 0.10 -0.04 1.80 1.71 2bvfB1 ARG 186 HG2 -0.33 -0.14 -0.06 -0.04 1.67 1.10 2bvfB1 ARG 186 HG3 -0.77 0.26 0.02 -0.04 1.67 1.15 2bvfB1 ARG 186 HD2 -0.16 0.22 0.14 -0.04 3.22 3.37 2bvfB1 ARG 186 HD3 -0.49 -0.02 -0.06 -0.04 3.22 2.60 2bvfB1 GLY 187 H -0.12 0.48 -0.04 -0.55 8.43 8.19 2bvfB1 GLY 187 HA2 -0.02 -0.18 0.13 -0.51 4.01 3.43 2bvfB1 GLY 187 HA3 -0.05 0.05 0.45 -0.51 4.01 3.94 2bvfB1 ALA 188 H -0.12 0.33 0.04 -0.55 8.40 8.10 2bvfB1 ALA 188 HA -0.00 0.10 0.71 -0.75 4.34 4.39 2bvfB1 ALA 188 HB3 -0.24 0.03 0.02 -0.04 1.41 1.18 2bvfB1 GLY 189 H -0.09 0.45 0.25 -0.55 8.43 8.50 2bvfB1 GLY 189 HA2 0.06 -0.03 0.31 -0.51 4.01 3.84 2bvfB1 GLY 189 HA3 -0.09 0.04 0.42 -0.51 4.01 3.88 2bvfB1 PRO 190 HA -0.28 0.14 0.43 -0.51 4.44 4.22 2bvfB1 PRO 190 HB2 -0.28 0.02 -0.12 -0.04 2.28 1.86 2bvfB1 PRO 190 HB3 -0.22 0.02 0.03 -0.04 2.02 1.81 2bvfB1 PRO 190 HG2 -0.24 0.01 -0.06 -0.04 2.03 1.70 2bvfB1 PRO 190 HG3 -0.18 -0.02 -0.03 -0.04 2.03 1.75 2bvfB1 PRO 190 HD2 -0.20 0.14 -0.33 -0.04 3.68 3.26 2bvfB1 PRO 190 HD3 -0.15 0.07 -0.07 -0.04 3.65 3.46 2bvfB1 ASN 191 H -0.52 0.43 -0.34 -0.55 8.53 7.55 2bvfB1 ASN 191 HA -0.33 0.14 0.47 -0.75 4.76 4.29 2bvfB1 ASN 191 HB2 -1.29 0.25 0.08 -0.04 2.88 1.89 2bvfB1 ASN 191 HB3 -0.97 -0.03 0.03 -0.04 2.79 1.78 2bvfB1 ASN 191 HD21 -0.17 0.38 -0.02 -0.04 7.03 7.19 2bvfB1 ASN 191 HD22 -0.34 0.13 0.04 -0.04 7.74 7.54 2bvfB1 PHE 192 H -0.45 0.50 -0.33 -0.55 8.34 7.50 2bvfB1 PHE 192 HA 0.02 0.16 0.59 -0.75 4.62 4.64 2bvfB1 PHE 192 HB2 -0.20 0.03 -0.08 -0.04 3.15 2.86 2bvfB1 PHE 192 HB3 -0.16 -0.08 -0.01 -0.04 3.06 2.76 2bvfB1 PHE 192 HD2 -0.06 0.00 -0.23 -0.04 7.28 6.95 2bvfB1 PHE 192 HE2 -0.11 0.04 -0.29 -0.04 7.38 6.98 2bvfB1 PHE 192 HZ -0.15 0.01 -0.06 -0.04 7.32 7.08 2bvfB1 GLY 193 H -0.53 0.38 -0.07 -0.55 8.43 7.67 2bvfB1 GLY 193 HA2 -0.83 0.01 0.34 -0.51 4.01 3.02 2bvfB1 GLY 193 HA3 -0.21 0.06 0.33 -0.51 4.01 3.68 2bvfB1 VAL 194 H -0.20 0.63 0.27 -0.55 8.24 8.39 2bvfB1 VAL 194 HA -0.22 0.16 0.81 -0.75 4.13 4.12 2bvfB1 VAL 194 HB -0.02 -0.09 0.14 -0.04 2.12 2.11 2bvfB1 VAL 194 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 2bvfB1 VAL 194 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.82 2bvfB1 VAL 195 H -0.10 0.20 0.07 -0.55 8.24 7.86 2bvfB1 VAL 195 HA -0.03 0.24 0.77 -0.75 4.13 4.36 2bvfB1 VAL 195 HB -0.04 -0.04 0.11 -0.04 2.12 2.10 2bvfB1 VAL 195 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.77 2bvfB1 VAL 195 HG23 -0.07 0.03 -0.16 -0.04 0.95 0.72 2bvfB1 THR 196 H 0.01 0.64 0.38 -0.55 8.28 8.76 2bvfB1 THR 196 HA 0.01 0.09 0.73 -0.75 4.39 4.47 2bvfB1 THR 196 HB 0.02 -0.11 0.03 -0.04 4.32 4.22 2bvfB1 THR 196 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 2bvfB1 GLU 197 H 0.04 0.37 0.22 -0.55 8.60 8.69 2bvfB1 GLU 197 HA 0.05 0.33 0.67 -0.75 4.29 4.58 2bvfB1 GLU 197 HB2 0.03 0.02 -0.14 -0.04 2.09 1.96 2bvfB1 GLU 197 HB3 0.06 -0.09 0.02 -0.04 1.99 1.93 2bvfB1 GLU 197 HG2 0.06 0.03 -0.26 -0.04 2.34 2.12 2bvfB1 GLU 197 HG3 0.03 0.07 -0.13 -0.04 2.34 2.27 2bvfB1 VAL 198 H 0.07 0.68 0.27 -0.55 8.24 8.71 2bvfB1 VAL 198 HA 0.10 0.20 0.98 -0.75 4.13 4.66 2bvfB1 VAL 198 HB 0.10 -0.06 -0.13 -0.04 2.12 1.99 2bvfB1 VAL 198 HG13 0.24 0.01 -0.15 -0.04 0.97 1.03 2bvfB1 VAL 198 HG23 0.13 0.04 0.01 -0.04 0.95 1.09 2bvfB1 GLU 199 H 0.11 0.70 0.35 -0.55 8.60 9.22 2bvfB1 GLU 199 HA 0.04 0.39 1.16 -0.75 4.29 5.13 2bvfB1 GLU 199 HB2 0.09 -0.10 0.10 -0.04 2.09 2.14 2bvfB1 GLU 199 HB3 0.05 0.06 0.02 -0.04 1.99 2.08 2bvfB1 GLU 199 HG2 0.05 0.00 -0.09 -0.04 2.34 2.27 2bvfB1 GLU 199 HG3 0.11 -0.11 -0.33 -0.04 2.34 1.97 2bvfB1 VAL 200 H 0.00 0.48 0.36 -0.55 8.24 8.54 2bvfB1 VAL 200 HA 0.08 0.18 1.16 -0.75 4.13 4.79 2bvfB1 VAL 200 HB 0.11 0.21 0.02 -0.04 2.12 2.42 2bvfB1 VAL 200 HG13 0.28 -0.03 -0.30 -0.04 0.97 0.88 2bvfB1 VAL 200 HG23 -0.11 -0.02 -0.15 -0.04 0.95 0.63 2bvfB1 GLN 201 H 0.01 0.83 0.36 -0.55 8.47 9.11 2bvfB1 GLN 201 HA -0.18 0.10 0.84 -0.75 4.36 4.37 2bvfB1 GLN 201 HB2 -0.05 -0.03 0.14 -0.04 2.15 2.16 2bvfB1 GLN 201 HB3 -0.10 -0.01 0.17 -0.04 2.02 2.03 2bvfB1 GLN 201 HG2 -0.92 0.04 -0.08 -0.04 2.40 1.39 2bvfB1 GLN 201 HG3 -0.30 0.12 0.20 -0.04 2.39 2.37 2bvfB1 GLN 201 HE21 0.06 -0.06 0.02 -0.04 6.97 6.95 2bvfB1 GLN 201 HE22 -0.12 0.06 0.04 -0.04 7.69 7.63 2bvfB1 LEU 202 H -0.35 0.69 0.36 -0.55 8.37 8.53 2bvfB1 LEU 202 HA -0.30 0.21 0.87 -0.75 4.35 4.38 2bvfB1 LEU 202 HB2 -0.20 -0.01 -0.35 -0.04 1.64 1.04 2bvfB1 LEU 202 HB3 -0.13 -0.05 -0.17 -0.04 1.64 1.24 2bvfB1 LEU 202 HG -0.15 -0.02 -0.32 -0.04 1.64 1.11 2bvfB1 LEU 202 HD13 -0.12 -0.02 -0.37 -0.04 0.93 0.38 2bvfB1 LEU 202 HD23 -0.10 -0.01 -0.35 -0.04 0.89 0.40 2bvfB1 TYR 203 H -0.10 0.46 0.27 -0.55 8.29 8.37 2bvfB1 TYR 203 HA -0.12 0.19 0.85 -0.75 4.56 4.72 2bvfB1 TYR 203 HB2 -0.33 -0.00 -0.05 -0.04 3.06 2.65 2bvfB1 TYR 203 HB3 -0.19 -0.04 0.09 -0.04 2.98 2.80 2bvfB1 TYR 203 HD2 -0.35 -0.02 -0.08 -0.04 7.15 6.65 2bvfB1 TYR 203 HE2 -0.19 0.01 -0.07 -0.04 6.85 6.55 2bvfB1 GLU 204 H 0.14 0.12 0.14 -0.55 8.60 8.45 2bvfB1 GLU 204 HA 0.05 0.18 0.58 -0.75 4.29 4.35 2bvfB1 GLU 204 HB2 0.09 -0.04 0.09 -0.04 2.09 2.19 2bvfB1 GLU 204 HB3 0.06 0.05 0.03 -0.04 1.99 2.09 2bvfB1 GLU 204 HG2 0.07 -0.03 0.11 -0.04 2.34 2.45 2bvfB1 GLU 204 HG3 0.06 -0.02 0.06 -0.04 2.34 2.39 2bvfB1 LEU 205 H 0.05 0.56 0.18 -0.55 8.37 8.62 2bvfB1 LEU 205 HA 0.05 0.05 0.29 -0.75 4.35 3.99 2bvfB1 LEU 205 HB2 0.07 0.01 -0.58 -0.04 1.64 1.10 2bvfB1 LEU 205 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 2bvfB1 LEU 205 HG 0.09 0.02 -0.34 -0.04 1.64 1.37 2bvfB1 LEU 205 HD13 0.17 -0.01 -0.07 -0.04 0.93 0.99 2bvfB1 LEU 205 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 2bvfB1 PRO 206 HA 0.04 0.06 0.61 -0.51 4.44 4.64 2bvfB1 PRO 206 HB2 0.08 -0.09 0.05 -0.04 2.28 2.27 2bvfB1 PRO 206 HB3 0.03 0.11 0.06 -0.04 2.02 2.18 2bvfB1 PRO 206 HG2 -0.10 -0.00 0.04 -0.04 2.03 1.93 2bvfB1 PRO 206 HG3 -0.01 0.14 0.06 -0.04 2.03 2.18 2bvfB1 PRO 206 HD2 -0.02 -0.07 0.18 -0.04 3.68 3.72 2bvfB1 PRO 206 HD3 -0.02 0.38 0.23 -0.04 3.65 4.20 2bvfB1 ARG 207 H 0.03 0.13 0.18 -0.55 8.46 8.25 2bvfB1 ARG 207 HA 0.03 0.06 0.67 -0.75 4.34 4.36 2bvfB1 ARG 207 HB2 0.02 0.00 0.07 -0.04 1.90 1.95 2bvfB1 ARG 207 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 2bvfB1 ARG 207 HG2 0.03 -0.06 -0.09 -0.04 1.67 1.51 2bvfB1 ARG 207 HG3 0.03 0.33 -0.07 -0.04 1.67 1.93 2bvfB1 ARG 207 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 2bvfB1 ARG 207 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2bvfB1 LYS 208 H 0.02 0.05 -0.08 -0.55 8.42 7.85 2bvfB1 LYS 208 HA 0.00 0.21 0.61 -0.75 4.32 4.39 2bvfB1 LYS 208 HB2 0.00 -0.06 0.08 -0.04 1.87 1.86 2bvfB1 LYS 208 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.83 2bvfB1 LYS 208 HG2 -0.00 0.06 -0.04 -0.04 1.46 1.44 2bvfB1 LYS 208 HG3 0.00 -0.03 -0.63 -0.04 1.46 0.76 2bvfB1 LYS 208 HD2 -0.00 -0.00 -0.07 -0.04 1.69 1.57 2bvfB1 LYS 208 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 2bvfB1 LYS 208 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2bvfB1 LYS 208 HE3 -0.00 0.04 -0.03 -0.04 2.99 2.96 2bvfB1 MET 209 H 0.01 0.53 0.04 -0.55 8.47 8.50 2bvfB1 MET 209 HA 0.03 0.18 0.67 -0.75 4.52 4.64 2bvfB1 MET 209 HB2 0.00 0.03 -0.07 -0.04 2.15 2.07 2bvfB1 MET 209 HB3 0.02 0.01 -0.14 -0.04 2.03 1.89 2bvfB1 MET 209 HG2 0.05 0.21 -0.06 -0.04 2.63 2.79 2bvfB1 MET 209 HG3 0.05 -0.17 -0.15 -0.04 2.56 2.25 2bvfB1 MET 209 HE3 0.04 0.02 -0.32 -0.04 2.10 1.80 2bvfB1 LEU 210 H 0.02 0.18 0.16 -0.55 8.37 8.18 2bvfB1 LEU 210 HA -0.01 0.26 0.75 -0.75 4.35 4.59 2bvfB1 LEU 210 HB2 -0.02 -0.06 0.09 -0.04 1.64 1.60 2bvfB1 LEU 210 HB3 -0.02 0.01 -0.11 -0.04 1.64 1.49 2bvfB1 LEU 210 HG -0.06 0.00 -0.05 -0.04 1.64 1.49 2bvfB1 LEU 210 HD13 -0.08 -0.01 -0.21 -0.04 0.93 0.59 2bvfB1 LEU 210 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.63 2bvfB1 ALA 211 H -0.02 0.62 0.29 -0.55 8.40 8.74 2bvfB1 ALA 211 HA -0.04 0.27 0.90 -0.75 4.34 4.72 2bvfB1 ALA 211 HB3 -0.12 -0.02 -0.09 -0.04 1.41 1.15 2bvfB1 GLY 212 H -0.13 0.59 0.39 -0.55 8.43 8.74 2bvfB1 GLY 212 HA2 -0.11 0.05 0.17 -0.51 4.01 3.61 2bvfB1 GLY 212 HA3 0.01 0.18 0.47 -0.51 4.01 4.16 2bvfB1 PHE 213 H 0.25 0.10 0.13 -0.55 8.34 8.27 2bvfB1 PHE 213 HA 0.08 0.45 1.13 -0.75 4.62 5.52 2bvfB1 PHE 213 HB2 0.01 -0.08 -0.00 -0.04 3.15 3.03 2bvfB1 PHE 213 HB3 0.05 0.07 -0.06 -0.04 3.06 3.09 2bvfB1 PHE 213 HD2 0.11 -0.01 -0.11 -0.04 7.28 7.23 2bvfB1 PHE 213 HE2 0.12 0.04 -0.08 -0.04 7.38 7.41 2bvfB1 PHE 213 HZ 0.10 0.04 -0.08 -0.04 7.32 7.33 2bvfB1 ILE 214 H 0.11 0.62 0.39 -0.55 8.25 8.82 2bvfB1 ILE 214 HA -0.19 0.20 0.98 -0.75 4.18 4.42 2bvfB1 ILE 214 HB -0.36 -0.05 0.13 -0.04 1.89 1.56 2bvfB1 ILE 214 HG12 -0.13 0.00 0.04 -0.04 1.49 1.37 2bvfB1 ILE 214 HG13 -0.04 -0.11 -0.37 -0.04 1.21 0.66 2bvfB1 ILE 214 HG23 -0.98 0.04 -0.04 -0.04 0.93 -0.09 2bvfB1 ILE 214 HD13 0.04 0.02 -0.14 -0.04 0.88 0.75 2bvfB1 THR 215 H -0.32 0.60 0.30 -0.55 8.28 8.32 2bvfB1 THR 215 HA -0.02 0.32 1.25 -0.75 4.39 5.19 2bvfB1 THR 215 HB -0.09 -0.10 0.07 -0.04 4.32 4.17 2bvfB1 THR 215 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 2bvfB1 TRP 216 H 0.39 0.86 0.47 -0.55 7.97 9.14 2bvfB1 TRP 216 HA 0.03 0.12 1.00 -0.75 4.62 5.01 2bvfB1 TRP 216 HB2 0.03 -0.02 0.06 -0.04 3.23 3.26 2bvfB1 TRP 216 HB3 0.02 -0.04 0.04 -0.04 3.23 3.20 2bvfB1 TRP 216 HD1 0.02 -0.06 -0.25 -0.04 7.22 6.89 2bvfB1 TRP 216 HE1 0.02 0.63 -0.18 -0.04 10.20 10.64 2bvfB1 TRP 216 HE3 0.06 0.15 -0.15 -0.04 7.59 7.60 2bvfB1 TRP 216 HZ2 0.03 0.35 -0.06 -0.04 7.44 7.72 2bvfB1 TRP 216 HZ3 0.07 -0.09 -0.13 -0.04 7.13 6.95 2bvfB1 TRP 216 HH2 0.05 -0.03 -0.08 -0.04 7.19 7.09 2bvfB1 ALA 217 H 0.20 0.23 0.08 -0.55 8.40 8.36 2bvfB1 ALA 217 HA 0.10 0.32 0.84 -0.75 4.34 4.85 2bvfB1 ALA 217 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 2bvfB1 PRO 218 HA 0.05 0.03 0.46 -0.51 4.44 4.47 2bvfB1 PRO 218 HB2 -0.02 0.01 -0.20 -0.04 2.28 2.04 2bvfB1 PRO 218 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.92 2bvfB1 PRO 218 HG2 -0.01 0.06 -0.11 -0.04 2.03 1.93 2bvfB1 PRO 218 HG3 -0.03 0.02 -0.10 -0.04 2.03 1.88 2bvfB1 PRO 218 HD2 0.08 0.22 -0.22 -0.04 3.68 3.72 2bvfB1 PRO 218 HD3 0.18 0.01 -0.25 -0.04 3.65 3.54 2bvfB1 SER 219 H 0.01 0.04 0.18 -0.55 8.46 8.15 2bvfB1 SER 219 HA 0.00 0.22 0.66 -0.75 4.49 4.62 2bvfB1 SER 219 HB2 0.00 -0.03 0.21 -0.04 3.95 4.09 2bvfB1 SER 219 HB3 0.01 0.13 0.18 -0.04 3.93 4.21 2bvfB1 VAL 220 H -0.01 0.20 0.20 -0.55 8.24 8.09 2bvfB1 VAL 220 HA -0.03 0.15 0.55 -0.75 4.13 4.04 2bvfB1 VAL 220 HB -0.01 -0.05 0.18 -0.04 2.12 2.20 2bvfB1 VAL 220 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.91 2bvfB1 VAL 220 HG23 -0.01 0.03 0.13 -0.04 0.95 1.06 2bvfB1 SER 221 H -0.01 0.08 -0.10 -0.55 8.46 7.88 2bvfB1 SER 221 HA -0.02 0.17 0.49 -0.75 4.49 4.38 2bvfB1 SER 221 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 2bvfB1 SER 221 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 2bvfB1 GLU 222 H -0.02 0.11 -0.42 -0.55 8.60 7.72 2bvfB1 GLU 222 HA -0.03 0.16 0.72 -0.75 4.29 4.38 2bvfB1 GLU 222 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 2bvfB1 GLU 222 HB3 -0.02 0.01 0.08 -0.04 1.99 2.02 2bvfB1 GLU 222 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 2bvfB1 GLU 222 HG3 -0.00 -0.07 -0.02 -0.04 2.34 2.20 2bvfB1 LEU 223 H -0.04 0.39 -0.29 -0.55 8.37 7.88 2bvfB1 LEU 223 HA -0.07 0.01 0.20 -0.75 4.35 3.73 2bvfB1 LEU 223 HB2 -0.06 0.14 0.05 -0.04 1.64 1.73 2bvfB1 LEU 223 HB3 -0.07 0.11 0.16 -0.04 1.64 1.81 2bvfB1 LEU 223 HG -0.10 -0.04 -0.27 -0.04 1.64 1.19 2bvfB1 LEU 223 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.72 2bvfB1 LEU 223 HD23 -0.14 0.01 -0.04 -0.04 0.89 0.68 2bvfB1 ALA 224 H -0.06 0.24 -0.15 -0.55 8.40 7.88 2bvfB1 ALA 224 HA -0.08 0.09 0.29 -0.75 4.34 3.88 2bvfB1 ALA 224 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.31 2bvfB1 GLY 225 H -0.05 0.18 -0.27 -0.55 8.43 7.74 2bvfB1 GLY 225 HA2 -0.05 0.01 0.36 -0.51 4.01 3.82 2bvfB1 GLY 225 HA3 -0.05 0.08 0.28 -0.51 4.01 3.81 2bvfB1 LEU 226 H -0.10 0.56 -0.13 -0.55 8.37 8.15 2bvfB1 LEU 226 HA -0.20 0.01 0.45 -0.75 4.35 3.86 2bvfB1 LEU 226 HB2 -0.18 -0.03 0.06 -0.04 1.64 1.45 2bvfB1 LEU 226 HB3 -0.18 0.13 0.10 -0.04 1.64 1.64 2bvfB1 LEU 226 HG -0.55 -0.00 -0.36 -0.04 1.64 0.69 2bvfB1 LEU 226 HD13 -0.84 -0.01 -0.10 -0.04 0.93 -0.07 2bvfB1 LEU 226 HD23 -0.36 -0.00 -0.10 -0.04 0.89 0.38 2bvfB1 LEU 227 H -0.13 0.66 -0.07 -0.55 8.37 8.29 2bvfB1 LEU 227 HA -0.15 0.02 0.36 -0.75 4.35 3.83 2bvfB1 LEU 227 HB2 -0.09 0.14 0.17 -0.04 1.64 1.82 2bvfB1 LEU 227 HB3 -0.05 -0.05 -0.05 -0.04 1.64 1.46 2bvfB1 LEU 227 HG -0.10 0.06 -0.01 -0.04 1.64 1.55 2bvfB1 LEU 227 HD13 -0.11 0.00 -0.05 -0.04 0.93 0.73 2bvfB1 LEU 227 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 2bvfB1 THR 228 H -0.06 0.61 -0.15 -0.55 8.28 8.12 2bvfB1 THR 228 HA -0.00 -0.04 0.30 -0.75 4.39 3.89 2bvfB1 THR 228 HB -0.04 0.14 0.12 -0.04 4.32 4.50 2bvfB1 THR 228 HG23 -0.01 -0.05 -0.13 -0.04 1.22 0.99 2bvfB1 SER 229 H -0.08 0.55 -0.12 -0.55 8.46 8.26 2bvfB1 SER 229 HA -0.05 -0.02 0.40 -0.75 4.49 4.07 2bvfB1 SER 229 HB2 -0.14 0.11 0.18 -0.04 3.95 4.07 2bvfB1 SER 229 HB3 -0.07 -0.01 0.02 -0.04 3.93 3.83 2bvfB1 LEU 230 H -0.17 0.66 -0.17 -0.55 8.37 8.14 2bvfB1 LEU 230 HA -0.10 0.03 0.46 -0.75 4.35 3.98 2bvfB1 LEU 230 HB2 -0.42 0.03 0.05 -0.04 1.64 1.26 2bvfB1 LEU 230 HB3 -0.18 0.09 0.14 -0.04 1.64 1.66 2bvfB1 LEU 230 HG -0.04 -0.01 -0.25 -0.04 1.64 1.29 2bvfB1 LEU 230 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2bvfB1 LEU 230 HD23 -0.18 -0.01 -0.12 -0.04 0.89 0.54 2bvfB1 LEU 231 H -0.05 0.72 -0.02 -0.55 8.37 8.49 2bvfB1 LEU 231 HA -0.02 0.03 0.42 -0.75 4.35 4.02 2bvfB1 LEU 231 HB2 0.01 0.00 0.14 -0.04 1.64 1.75 2bvfB1 LEU 231 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 2bvfB1 LEU 231 HG 0.02 0.26 0.06 -0.04 1.64 1.94 2bvfB1 LEU 231 HD13 0.21 -0.02 -0.06 -0.04 0.93 1.02 2bvfB1 LEU 231 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2bvfB1 ASP 232 H -0.03 0.72 -0.07 -0.55 8.40 8.48 2bvfB1 ASP 232 HA -0.02 -0.03 0.42 -0.75 4.63 4.25 2bvfB1 ASP 232 HB2 -0.02 0.12 0.16 -0.04 2.71 2.93 2bvfB1 ASP 232 HB3 -0.01 -0.04 -0.02 -0.04 2.70 2.59 2bvfB1 ALA 233 H -0.02 0.58 -0.20 -0.55 8.40 8.21 2bvfB1 ALA 233 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 2bvfB1 ALA 233 HB3 0.02 0.02 0.07 -0.04 1.41 1.47 2bvfB1 LEU 234 H -0.00 0.64 -0.06 -0.55 8.37 8.40 2bvfB1 LEU 234 HA 0.02 -0.03 0.31 -0.75 4.35 3.89 2bvfB1 LEU 234 HB2 -0.03 0.06 0.12 -0.04 1.64 1.76 2bvfB1 LEU 234 HB3 -0.03 -0.01 -0.02 -0.04 1.64 1.54 2bvfB1 LEU 234 HG 0.02 0.18 0.06 -0.04 1.64 1.86 2bvfB1 LEU 234 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.74 2bvfB1 LEU 234 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.80 2bvfB1 ASN 235 H -0.02 0.62 -0.20 -0.55 8.53 8.39 2bvfB1 ASN 235 HA -0.04 0.04 0.47 -0.75 4.76 4.47 2bvfB1 ASN 235 HB2 -0.02 0.11 0.15 -0.04 2.88 3.07 2bvfB1 ASN 235 HB3 -0.03 -0.06 0.07 -0.04 2.79 2.73 2bvfB1 ASN 235 HD21 -0.07 -0.09 0.02 -0.04 7.03 6.85 2bvfB1 ASN 235 HD22 -0.06 -0.03 -0.04 -0.04 7.74 7.57 2bvfB1 GLU 236 H -0.00 0.45 -0.19 -0.55 8.60 8.31 2bvfB1 GLU 236 HA -0.00 0.03 0.56 -0.75 4.29 4.12 2bvfB1 GLU 236 HB2 0.02 0.19 0.13 -0.04 2.09 2.39 2bvfB1 GLU 236 HB3 0.02 -0.09 0.12 -0.04 1.99 2.00 2bvfB1 GLU 236 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 2bvfB1 GLU 236 HG3 0.00 0.20 0.12 -0.04 2.34 2.62 2bvfB1 MET 237 H 0.01 0.45 -0.53 -0.55 8.47 7.86 2bvfB1 MET 237 HA 0.08 0.07 0.74 -0.75 4.52 4.66 2bvfB1 MET 237 HB2 0.02 0.19 0.10 -0.04 2.15 2.41 2bvfB1 MET 237 HB3 0.05 -0.16 0.11 -0.04 2.03 1.99 2bvfB1 MET 237 HG2 0.13 -0.08 -0.08 -0.04 2.63 2.56 2bvfB1 MET 237 HG3 0.06 0.15 -0.12 -0.04 2.56 2.61 2bvfB1 MET 237 HE3 0.07 0.01 -0.08 -0.04 2.10 2.06 2bvfB1 ALA 238 H -0.03 0.38 -0.32 -0.55 8.40 7.89 2bvfB1 ALA 238 HA -0.06 0.15 0.37 -0.75 4.34 4.05 2bvfB1 ALA 238 HB3 -0.04 0.03 0.14 -0.04 1.41 1.49 2bvfB1 ASP 239 H -0.17 0.09 -0.40 -0.55 8.40 7.38 2bvfB1 ASP 239 HA -0.20 0.18 0.44 -0.75 4.63 4.29 2bvfB1 ASP 239 HB2 -0.68 -0.04 0.01 -0.04 2.71 1.96 2bvfB1 ASP 239 HB3 -0.47 -0.00 0.08 -0.04 2.70 2.26 2bvfB1 HIS 240 H -0.16 0.53 -0.23 -0.55 8.41 8.01 2bvfB1 HIS 240 HA -0.13 0.22 0.88 -0.75 4.63 4.85 2bvfB1 HIS 240 HB2 -0.39 0.12 0.01 -0.04 3.26 2.96 2bvfB1 HIS 240 HB3 -0.37 -0.32 0.12 -0.04 3.20 2.58 2bvfB1 HIS 240 HD2 -0.03 0.10 -0.22 -0.04 6.97 6.77 2bvfB1 HIS 240 HE1 0.03 0.02 -0.03 -0.04 7.75 7.73 2bvfB1 ILE 241 H -0.09 0.39 0.06 -0.55 8.25 8.07 2bvfB1 ILE 241 HA -0.02 0.23 0.89 -0.75 4.18 4.53 2bvfB1 ILE 241 HB -0.05 0.08 -0.02 -0.04 1.89 1.86 2bvfB1 ILE 241 HG12 -0.25 -0.01 -0.23 -0.04 1.49 0.96 2bvfB1 ILE 241 HG13 -0.34 -0.07 -0.33 -0.04 1.21 0.44 2bvfB1 ILE 241 HG23 0.04 -0.05 -0.18 -0.04 0.93 0.69 2bvfB1 ILE 241 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.82 2bvfB1 TYR 242 H 0.13 0.23 0.06 -0.55 8.29 8.17 2bvfB1 TYR 242 HA -0.06 0.19 0.74 -0.75 4.56 4.67 2bvfB1 TYR 242 HB2 -0.14 0.04 0.06 -0.04 3.06 2.98 2bvfB1 TYR 242 HB3 -0.13 -0.05 0.13 -0.04 2.98 2.89 2bvfB1 TYR 242 HD2 -0.20 0.04 -0.15 -0.04 7.15 6.80 2bvfB1 TYR 242 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 2bvfB1 PRO 243 HA 0.03 0.21 0.54 -0.51 4.44 4.71 2bvfB1 PRO 243 HB2 -0.03 0.02 -0.05 -0.04 2.28 2.18 2bvfB1 PRO 243 HB3 -0.01 -0.01 -0.00 -0.04 2.02 1.96 2bvfB1 PRO 243 HG2 -0.15 -0.01 -0.04 -0.04 2.03 1.79 2bvfB1 PRO 243 HG3 -0.08 0.06 -0.05 -0.04 2.03 1.93 2bvfB1 PRO 243 HD2 -0.37 0.01 0.18 -0.04 3.68 3.46 2bvfB1 PRO 243 HD3 -0.13 0.36 -0.16 -0.04 3.65 3.67 2bvfB1 SER 244 H -0.02 0.48 0.34 -0.55 8.46 8.71 2bvfB1 SER 244 HA -0.23 0.19 0.88 -0.75 4.49 4.58 2bvfB1 SER 244 HB2 -0.13 -0.07 0.16 -0.04 3.95 3.87 2bvfB1 SER 244 HB3 -0.61 0.03 0.01 -0.04 3.93 3.31 2bvfB1 VAL 245 H -0.24 0.87 0.36 -0.55 8.24 8.67 2bvfB1 VAL 245 HA -0.03 0.30 1.25 -0.75 4.13 4.89 2bvfB1 VAL 245 HB -0.03 -0.06 0.16 -0.04 2.12 2.15 2bvfB1 VAL 245 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.82 2bvfB1 VAL 245 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 2bvfB1 PHE 246 H 0.24 0.71 0.39 -0.55 8.34 9.13 2bvfB1 PHE 246 HA 0.12 0.25 0.93 -0.75 4.62 5.16 2bvfB1 PHE 246 HB2 0.14 -0.09 0.18 -0.04 3.15 3.34 2bvfB1 PHE 246 HB3 0.12 0.03 -0.01 -0.04 3.06 3.15 2bvfB1 PHE 246 HD2 0.16 0.05 -0.12 -0.04 7.28 7.32 2bvfB1 PHE 246 HE2 0.21 -0.02 -0.11 -0.04 7.38 7.41 2bvfB1 PHE 246 HZ 0.17 -0.02 -0.09 -0.04 7.32 7.34 2bvfB1 VAL 247 H 0.22 0.72 0.38 -0.55 8.24 9.01 2bvfB1 VAL 247 HA 0.07 0.35 1.20 -0.75 4.13 5.00 2bvfB1 VAL 247 HB 0.11 -0.05 0.11 -0.04 2.12 2.25 2bvfB1 VAL 247 HG13 -0.26 0.01 -0.02 -0.04 0.97 0.66 2bvfB1 VAL 247 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.78 2bvfB1 GLY 248 H -0.05 0.58 0.38 -0.55 8.43 8.80 2bvfB1 GLY 248 HA2 0.17 0.10 0.70 -0.51 4.01 4.47 2bvfB1 GLY 248 HA3 0.14 0.04 0.30 -0.51 4.01 3.98 2bvfB1 VAL 249 H 0.13 0.24 0.13 -0.55 8.24 8.19 2bvfB1 VAL 249 HA 0.00 0.29 0.67 -0.75 4.13 4.34 2bvfB1 VAL 249 HB 0.04 -0.13 -0.20 -0.04 2.12 1.79 2bvfB1 VAL 249 HG13 0.00 0.01 -0.22 -0.04 0.97 0.72 2bvfB1 VAL 249 HG23 0.13 0.02 -0.23 -0.04 0.95 0.83 2bvfB1 ASP 250 H 0.03 0.51 0.13 -0.55 8.40 8.53 2bvfB1 ASP 250 HA 0.04 0.22 0.70 -0.75 4.63 4.84 2bvfB1 ASP 250 HB2 0.02 -0.10 0.20 -0.04 2.71 2.79 2bvfB1 ASP 250 HB3 0.03 0.12 0.01 -0.04 2.70 2.82 2bvfB1 GLU 251 H 0.03 0.18 0.17 -0.55 8.60 8.43 2bvfB1 GLU 251 HA 0.04 0.22 0.51 -0.75 4.29 4.31 2bvfB1 GLU 251 HB2 0.02 0.04 0.20 -0.04 2.09 2.31 2bvfB1 GLU 251 HB3 0.02 0.00 0.17 -0.04 1.99 2.15 2bvfB1 GLU 251 HG2 0.02 0.04 -0.22 -0.04 2.34 2.13 2bvfB1 GLU 251 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 2bvfB1 ASN 252 H 0.03 -0.06 -0.52 -0.55 8.53 7.43 2bvfB1 ASN 252 HA 0.02 0.25 0.82 -0.75 4.76 5.10 2bvfB1 ASN 252 HB2 0.02 -0.08 0.02 -0.04 2.88 2.81 2bvfB1 ASN 252 HB3 0.02 0.05 0.12 -0.04 2.79 2.94 2bvfB1 ASN 252 HD21 0.01 0.03 -0.05 -0.04 7.03 6.99 2bvfB1 ASN 252 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 2bvfB1 ARG 253 H 0.04 0.52 -0.20 -0.55 8.46 8.26 2bvfB1 ARG 253 HA 0.04 0.08 0.24 -0.75 4.34 3.95 2bvfB1 ARG 253 HB2 0.03 0.16 0.02 -0.04 1.90 2.06 2bvfB1 ARG 253 HB3 0.03 -0.01 0.22 -0.04 1.80 2.00 2bvfB1 ARG 253 HG2 0.06 0.03 0.02 -0.04 1.67 1.73 2bvfB1 ARG 253 HG3 0.04 -0.02 -0.13 -0.04 1.67 1.52 2bvfB1 ARG 253 HD2 0.04 -0.00 -0.00 -0.04 3.22 3.22 2bvfB1 ARG 253 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 2bvfB1 ALA 254 H 0.02 -0.15 -0.37 -0.55 8.40 7.36 2bvfB1 ALA 254 HA 0.01 0.19 0.71 -0.75 4.34 4.49 2bvfB1 ALA 254 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 2bvfB1 PRO 255 HA -0.07 0.25 0.69 -0.51 4.44 4.79 2bvfB1 PRO 255 HB2 -0.02 0.09 -0.03 -0.04 2.28 2.27 2bvfB1 PRO 255 HB3 -0.09 0.00 0.05 -0.04 2.02 1.94 2bvfB1 PRO 255 HG2 -0.03 -0.04 -0.22 -0.04 2.03 1.70 2bvfB1 PRO 255 HG3 -0.06 0.03 0.06 -0.04 2.03 2.03 2bvfB1 PRO 255 HD2 -0.00 0.09 0.22 -0.04 3.68 3.94 2bvfB1 PRO 255 HD3 -0.01 0.19 0.27 -0.04 3.65 4.06 2bvfB1 SER 256 H -0.02 0.66 0.33 -0.55 8.46 8.89 2bvfB1 SER 256 HA 0.08 0.26 0.83 -0.75 4.49 4.91 2bvfB1 SER 256 HB2 0.08 0.01 0.01 -0.04 3.95 4.01 2bvfB1 SER 256 HB3 0.05 -0.02 -0.08 -0.04 3.93 3.84 2bvfB1 VAL 257 H 0.20 0.58 0.27 -0.55 8.24 8.74 2bvfB1 VAL 257 HA 0.17 0.38 0.99 -0.75 4.13 4.93 2bvfB1 VAL 257 HB 0.26 -0.09 0.08 -0.04 2.12 2.33 2bvfB1 VAL 257 HG13 0.11 -0.01 -0.14 -0.04 0.97 0.89 2bvfB1 VAL 257 HG23 -0.00 -0.01 -0.18 -0.04 0.95 0.72 2bvfB1 THR 258 H 0.33 0.57 0.36 -0.55 8.28 8.99 2bvfB1 THR 258 HA 0.34 0.33 1.12 -0.75 4.39 5.42 2bvfB1 THR 258 HB 0.42 -0.04 0.10 -0.04 4.32 4.76 2bvfB1 THR 258 HG23 0.34 -0.00 -0.21 -0.04 1.22 1.30 2bvfB1 VAL 259 H 0.37 0.57 0.37 -0.55 8.24 9.01 2bvfB1 VAL 259 HA 0.22 0.35 1.17 -0.75 4.13 5.12 2bvfB1 VAL 259 HB 0.33 -0.03 0.01 -0.04 2.12 2.39 2bvfB1 VAL 259 HG13 0.37 0.00 0.02 -0.04 0.97 1.32 2bvfB1 VAL 259 HG23 0.11 0.01 -0.15 -0.04 0.95 0.88 2bvfB1 CYS 260 H 0.15 0.79 0.38 -0.55 8.50 9.28 2bvfB1 CYS 260 HA -0.27 0.21 0.93 -0.75 4.58 4.69 2bvfB1 CYS 260 HB2 0.27 0.00 0.04 -0.04 2.97 3.24 2bvfB1 CYS 260 HB3 0.17 -0.06 0.24 -0.04 2.97 3.28 2bvfB1 VAL 261 H -0.11 0.64 0.32 -0.55 8.24 8.53 2bvfB1 VAL 261 HA 0.09 0.17 0.90 -0.75 4.13 4.54 2bvfB1 VAL 261 HB 0.08 0.00 -0.05 -0.04 2.12 2.11 2bvfB1 VAL 261 HG13 0.08 0.00 -0.26 -0.04 0.97 0.75 2bvfB1 VAL 261 HG23 0.05 0.02 -0.13 -0.04 0.95 0.85 2bvfB1 GLY 262 H 0.16 0.25 0.04 -0.55 8.43 8.33 2bvfB1 GLY 262 HA2 -0.03 0.14 0.74 -0.51 4.01 4.35 2bvfB1 GLY 262 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.82 2bvfB1 HIS 263 H 0.12 0.62 0.15 -0.55 8.41 8.76 2bvfB1 HIS 263 HA 0.06 0.19 0.47 -0.75 4.63 4.59 2bvfB1 HIS 263 HB2 0.01 0.09 0.11 -0.04 3.26 3.43 2bvfB1 HIS 263 HB3 -0.01 -0.12 0.18 -0.04 3.20 3.20 2bvfB1 HIS 263 HD2 0.03 0.03 -0.07 -0.04 6.97 6.91 2bvfB1 HIS 263 HE1 -0.29 -0.04 -0.08 -0.04 7.75 7.30 2bvfB1 LEU 264 H -0.09 0.70 0.42 -0.55 8.37 8.86 2bvfB1 LEU 264 HA 0.06 0.09 0.68 -0.75 4.35 4.43 2bvfB1 LEU 264 HB2 0.02 0.03 0.18 -0.04 1.64 1.83 2bvfB1 LEU 264 HB3 -0.02 -0.06 0.16 -0.04 1.64 1.68 2bvfB1 LEU 264 HG 0.02 0.23 0.11 -0.04 1.64 1.96 2bvfB1 LEU 264 HD13 -0.08 0.04 0.04 -0.04 0.93 0.89 2bvfB1 LEU 264 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.71 2bvfB1 GLY 265 H 0.46 -0.01 -0.11 -0.55 8.43 8.22 2bvfB1 GLY 265 HA2 -0.13 0.10 0.38 -0.51 4.01 3.85 2bvfB1 GLY 265 HA3 -0.23 -0.03 0.29 -0.51 4.01 3.54 2bvfB1 GLY 266 H -0.10 0.10 0.16 -0.55 8.43 8.05 2bvfB1 GLY 266 HA2 -0.03 0.17 0.58 -0.51 4.01 4.22 2bvfB1 GLY 266 HA3 -0.05 0.01 0.36 -0.51 4.01 3.83 2bvfB1 LEU 267 H -0.04 0.19 0.17 -0.55 8.37 8.14 2bvfB1 LEU 267 HA -0.09 0.13 0.28 -0.75 4.35 3.91 2bvfB1 LEU 267 HB2 -0.04 -0.03 0.15 -0.04 1.64 1.68 2bvfB1 LEU 267 HB3 -0.04 0.03 -0.00 -0.04 1.64 1.59 2bvfB1 LEU 267 HG -0.03 0.01 0.10 -0.04 1.64 1.68 2bvfB1 LEU 267 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 2bvfB1 LEU 267 HD23 -0.04 0.04 0.01 -0.04 0.89 0.85 2bvfB1 ASP 268 H -0.05 0.08 -0.13 -0.55 8.40 7.76 2bvfB1 ASP 268 HA -0.04 0.10 0.39 -0.75 4.63 4.32 2bvfB1 ASP 268 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.65 2bvfB1 ASP 268 HB3 -0.03 0.07 -0.02 -0.04 2.70 2.69 2bvfB1 ILE 269 H -0.09 0.08 -0.28 -0.55 8.25 7.41 2bvfB1 ILE 269 HA -0.05 0.10 0.46 -0.75 4.18 3.94 2bvfB1 ILE 269 HB -0.16 0.00 0.09 -0.04 1.89 1.78 2bvfB1 ILE 269 HG12 -0.01 0.06 0.00 -0.04 1.49 1.50 2bvfB1 ILE 269 HG13 -0.04 -0.10 -0.01 -0.04 1.21 1.02 2bvfB1 ILE 269 HG23 -0.05 0.02 -0.12 -0.04 0.93 0.73 2bvfB1 ILE 269 HD13 -0.02 0.01 0.02 -0.04 0.88 0.84 2bvfB1 ALA 270 H -0.25 0.62 -0.12 -0.55 8.40 8.11 2bvfB1 ALA 270 HA -1.13 0.01 0.31 -0.75 4.34 2.77 2bvfB1 ALA 270 HB3 -0.41 0.01 -0.02 -0.04 1.41 0.95 2bvfB1 GLU 271 H -0.14 0.79 -0.07 -0.55 8.60 8.64 2bvfB1 GLU 271 HA -0.07 -0.00 0.42 -0.75 4.29 3.88 2bvfB1 GLU 271 HB2 -0.06 0.08 0.10 -0.04 2.09 2.17 2bvfB1 GLU 271 HB3 -0.04 -0.02 -0.03 -0.04 1.99 1.85 2bvfB1 GLU 271 HG2 -0.05 -0.04 0.00 -0.04 2.34 2.21 2bvfB1 GLU 271 HG3 -0.07 0.11 0.06 -0.04 2.34 2.41 2bvfB1 ARG 272 H -0.06 0.40 -0.21 -0.55 8.46 8.04 2bvfB1 ARG 272 HA -0.01 0.00 0.45 -0.75 4.34 4.03 2bvfB1 ARG 272 HB2 -0.02 -0.01 0.13 -0.04 1.90 1.97 2bvfB1 ARG 272 HB3 -0.02 0.15 0.19 -0.04 1.80 2.08 2bvfB1 ARG 272 HG2 0.02 0.02 -0.21 -0.04 1.67 1.45 2bvfB1 ARG 272 HG3 0.01 -0.04 0.00 -0.04 1.67 1.60 2bvfB1 ARG 272 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 2bvfB1 ARG 272 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 2bvfB1 ASP 273 H -0.06 0.55 -0.19 -0.55 8.40 8.16 2bvfB1 ASP 273 HA 0.05 0.03 0.30 -0.75 4.63 4.26 2bvfB1 ASP 273 HB2 -0.03 0.07 0.14 -0.04 2.71 2.85 2bvfB1 ASP 273 HB3 0.17 -0.04 -0.07 -0.04 2.70 2.72 2bvfB1 ILE 274 H -0.04 0.67 -0.06 -0.55 8.25 8.26 2bvfB1 ILE 274 HA 0.06 -0.01 0.33 -0.75 4.18 3.81 2bvfB1 ILE 274 HB -0.03 0.09 0.11 -0.04 1.89 2.01 2bvfB1 ILE 274 HG12 -0.08 0.23 0.01 -0.04 1.49 1.61 2bvfB1 ILE 274 HG13 -0.02 -0.07 -0.12 -0.04 1.21 0.96 2bvfB1 ILE 274 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 2bvfB1 ILE 274 HD13 0.07 -0.02 -0.15 -0.04 0.88 0.75 2bvfB1 ALA 275 H 0.00 0.62 -0.17 -0.55 8.40 8.30 2bvfB1 ALA 275 HA 0.03 -0.01 0.36 -0.75 4.34 3.96 2bvfB1 ALA 275 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2bvfB1 ARG 276 H 0.04 0.46 -0.32 -0.55 8.46 8.08 2bvfB1 ARG 276 HA 0.05 0.01 0.38 -0.75 4.34 4.02 2bvfB1 ARG 276 HB2 0.04 0.01 0.09 -0.04 1.90 2.00 2bvfB1 ARG 276 HB3 0.06 0.18 0.16 -0.04 1.80 2.15 2bvfB1 ARG 276 HG2 0.05 -0.00 -0.27 -0.04 1.67 1.41 2bvfB1 ARG 276 HG3 0.04 -0.05 0.01 -0.04 1.67 1.63 2bvfB1 ARG 276 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 2bvfB1 ARG 276 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 2bvfB1 LEU 277 H 0.09 0.49 -0.13 -0.55 8.37 8.28 2bvfB1 LEU 277 HA 0.18 0.02 0.44 -0.75 4.35 4.24 2bvfB1 LEU 277 HB2 0.14 0.09 0.11 -0.04 1.64 1.94 2bvfB1 LEU 277 HB3 0.29 -0.07 -0.02 -0.04 1.64 1.80 2bvfB1 LEU 277 HG 0.11 0.24 0.00 -0.04 1.64 1.96 2bvfB1 LEU 277 HD13 0.14 -0.03 -0.12 -0.04 0.93 0.87 2bvfB1 LEU 277 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 2bvfB1 ARG 278 H 0.10 0.57 -0.13 -0.55 8.46 8.45 2bvfB1 ARG 278 HA 0.12 -0.00 0.36 -0.75 4.34 4.06 2bvfB1 ARG 278 HB2 0.05 0.08 0.09 -0.04 1.90 2.08 2bvfB1 ARG 278 HB3 0.03 -0.05 0.03 -0.04 1.80 1.77 2bvfB1 ARG 278 HG2 -0.01 -0.07 -0.00 -0.04 1.67 1.55 2bvfB1 ARG 278 HG3 0.04 0.04 0.01 -0.04 1.67 1.72 2bvfB1 ARG 278 HD2 0.01 -0.01 -0.24 -0.04 3.22 2.94 2bvfB1 ARG 278 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.10 2bvfB1 GLY 279 H 0.11 0.27 -0.58 -0.55 8.43 7.68 2bvfB1 GLY 279 HA2 0.08 0.02 0.47 -0.51 4.01 4.08 2bvfB1 GLY 279 HA3 0.07 -0.03 0.27 -0.51 4.01 3.81 2bvfB1 LEU 280 H 0.21 0.36 -0.37 -0.55 8.37 8.02 2bvfB1 LEU 280 HA 0.04 -0.00 0.64 -0.75 4.35 4.27 2bvfB1 LEU 280 HB2 0.05 0.04 0.00 -0.04 1.64 1.69 2bvfB1 LEU 280 HB3 -0.16 -0.13 0.00 -0.04 1.64 1.31 2bvfB1 LEU 280 HG 0.10 0.25 0.14 -0.04 1.64 2.10 2bvfB1 LEU 280 HD13 -0.08 -0.03 -0.10 -0.04 0.93 0.67 2bvfB1 LEU 280 HD23 -0.01 -0.04 -0.09 -0.04 0.89 0.71 2bvfB1 GLY 281 H 0.01 0.03 0.12 -0.55 8.43 8.03 2bvfB1 GLY 281 HA2 0.05 -0.05 0.28 -0.51 4.01 3.79 2bvfB1 GLY 281 HA3 0.09 -0.06 0.33 -0.51 4.01 3.86 2bvfB1 ARG 282 H 0.30 0.09 0.12 -0.55 8.46 8.42 2bvfB1 ARG 282 HA 0.14 0.21 0.58 -0.75 4.34 4.52 2bvfB1 ARG 282 HB2 0.07 0.06 0.04 -0.04 1.90 2.02 2bvfB1 ARG 282 HB3 0.08 0.04 0.02 -0.04 1.80 1.91 2bvfB1 ARG 282 HG2 0.13 -0.12 0.11 -0.04 1.67 1.74 2bvfB1 ARG 282 HG3 0.09 0.02 -0.01 -0.04 1.67 1.73 2bvfB1 ARG 282 HD2 0.05 0.03 -0.02 -0.04 3.22 3.24 2bvfB1 ARG 282 HD3 0.06 0.01 -0.05 -0.04 3.22 3.20 2bvfB1 THR 283 H 0.02 0.21 0.09 -0.55 8.28 8.05 2bvfB1 THR 283 HA -0.45 0.09 0.60 -0.75 4.39 3.87 2bvfB1 THR 283 HB -0.38 0.03 0.06 -0.04 4.32 3.98 2bvfB1 THR 283 HG23 -0.40 0.02 -0.01 -0.04 1.22 0.79 2bvfB1 VAL 284 H -0.19 0.67 0.48 -0.55 8.24 8.64 2bvfB1 VAL 284 HA -0.04 0.18 0.87 -0.75 4.13 4.38 2bvfB1 VAL 284 HB -0.02 -0.02 0.08 -0.04 2.12 2.11 2bvfB1 VAL 284 HG13 0.02 0.00 -0.03 -0.04 0.97 0.92 2bvfB1 VAL 284 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.63 2bvfB1 SER 285 H -0.19 0.34 0.28 -0.55 8.46 8.34 2bvfB1 SER 285 HA -0.08 0.15 0.32 -0.75 4.49 4.13 2bvfB1 SER 285 HB2 -0.05 -0.02 0.08 -0.04 3.95 3.92 2bvfB1 SER 285 HB3 -0.05 0.16 -0.02 -0.04 3.93 3.97 2bvfB1 ASP 286 H -0.05 0.28 0.05 -0.55 8.40 8.13 2bvfB1 ASP 286 HA -0.08 0.22 0.96 -0.75 4.63 4.98 2bvfB1 ASP 286 HB2 -0.13 0.06 -0.22 -0.04 2.71 2.38 2bvfB1 ASP 286 HB3 -0.06 0.02 0.08 -0.04 2.70 2.69 2bvfB1 SER 287 H 0.05 0.70 0.33 -0.55 8.46 8.98 2bvfB1 SER 287 HA 0.02 0.28 0.98 -0.75 4.49 5.02 2bvfB1 SER 287 HB2 0.08 0.05 0.21 -0.04 3.95 4.24 2bvfB1 SER 287 HB3 0.06 0.00 0.03 -0.04 3.93 3.98 2bvfB1 ILE 288 H 0.01 0.07 -0.13 -0.55 8.25 7.64 2bvfB1 ILE 288 HA -0.00 0.09 0.02 -0.75 4.18 3.53 2bvfB1 ILE 288 HB -0.01 0.01 -0.05 -0.04 1.89 1.80 2bvfB1 ILE 288 HG12 -0.01 -0.04 -0.12 -0.04 1.49 1.28 2bvfB1 ILE 288 HG13 -0.00 0.04 -0.13 -0.04 1.21 1.08 2bvfB1 ILE 288 HG23 -0.00 -0.01 -0.30 -0.04 0.93 0.57 2bvfB1 ILE 288 HD13 0.01 -0.01 -0.34 -0.04 0.88 0.51 2bvfB1 ALA 289 H -0.01 0.56 0.39 -0.55 8.40 8.79 2bvfB1 ALA 289 HA -0.01 0.06 0.61 -0.75 4.34 4.25 2bvfB1 ALA 289 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.36 2bvfB1 VAL 290 H -0.01 0.10 0.13 -0.55 8.24 7.91 2bvfB1 VAL 290 HA -0.01 0.19 0.59 -0.75 4.13 4.15 2bvfB1 VAL 290 HB -0.01 -0.02 0.16 -0.04 2.12 2.21 2bvfB1 VAL 290 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2bvfB1 VAL 290 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 2bvfB1 ARG 291 H -0.02 0.86 0.34 -0.55 8.46 9.09 2bvfB1 ARG 291 HA -0.02 0.10 0.81 -0.75 4.34 4.48 2bvfB1 ARG 291 HB2 -0.06 -0.01 -0.06 -0.04 1.90 1.73 2bvfB1 ARG 291 HB3 -0.06 -0.06 -0.04 -0.04 1.80 1.60 2bvfB1 ARG 291 HG2 -0.03 0.02 -0.15 -0.04 1.67 1.47 2bvfB1 ARG 291 HG3 -0.03 0.08 -0.53 -0.04 1.67 1.15 2bvfB1 ARG 291 HD2 -0.08 -0.09 -0.16 -0.04 3.22 2.85 2bvfB1 ARG 291 HD3 -0.05 -0.05 -0.16 -0.04 3.22 2.92 2bvfB1 SER 292 H -0.02 0.09 0.14 -0.55 8.46 8.12 2bvfB1 SER 292 HA 0.03 0.21 0.72 -0.75 4.49 4.70 2bvfB1 SER 292 HB2 0.03 0.04 0.17 -0.04 3.95 4.15 2bvfB1 SER 292 HB3 0.01 0.16 0.16 -0.04 3.93 4.22 2bvfB1 TYR 293 H 0.15 0.65 0.22 -0.55 8.29 8.76 2bvfB1 TYR 293 HA -0.09 0.07 0.31 -0.75 4.56 4.10 2bvfB1 TYR 293 HB2 0.01 0.09 0.13 -0.04 3.06 3.25 2bvfB1 TYR 293 HB3 0.01 0.01 0.13 -0.04 2.98 3.09 2bvfB1 TYR 293 HD2 0.01 0.02 -0.06 -0.04 7.15 7.07 2bvfB1 TYR 293 HE2 0.16 -0.03 -0.04 -0.04 6.85 6.90 2bvfB1 ASP 294 H 0.03 0.16 -0.13 -0.55 8.40 7.90 2bvfB1 ASP 294 HA -0.24 0.08 0.41 -0.75 4.63 4.12 2bvfB1 ASP 294 HB2 -0.05 0.03 -0.05 -0.04 2.71 2.60 2bvfB1 ASP 294 HB3 -0.00 0.11 0.03 -0.04 2.70 2.79 2bvfB1 GLU 295 H -0.07 0.09 -0.33 -0.55 8.60 7.74 2bvfB1 GLU 295 HA -0.07 0.07 0.54 -0.75 4.29 4.07 2bvfB1 GLU 295 HB2 -0.06 0.09 0.13 -0.04 2.09 2.20 2bvfB1 GLU 295 HB3 -0.05 0.06 -0.01 -0.04 1.99 1.94 2bvfB1 GLU 295 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 2bvfB1 GLU 295 HG3 -0.04 -0.07 0.01 -0.04 2.34 2.20 2bvfB1 VAL 296 H -0.19 0.50 -0.16 -0.55 8.24 7.84 2bvfB1 VAL 296 HA -0.24 0.04 0.36 -0.75 4.13 3.53 2bvfB1 VAL 296 HB -0.49 0.12 0.11 -0.04 2.12 1.82 2bvfB1 VAL 296 HG13 -1.16 -0.01 -0.12 -0.04 0.97 -0.37 2bvfB1 VAL 296 HG23 -0.18 0.08 -0.15 -0.04 0.95 0.65 2bvfB1 VAL 297 H -0.40 0.48 -0.17 -0.55 8.24 7.60 2bvfB1 VAL 297 HA -0.01 0.12 0.41 -0.75 4.13 3.89 2bvfB1 VAL 297 HB -0.28 0.04 0.10 -0.04 2.12 1.95 2bvfB1 VAL 297 HG13 -0.07 -0.01 -0.25 -0.04 0.97 0.60 2bvfB1 VAL 297 HG23 -0.46 0.03 -0.02 -0.04 0.95 0.46 2bvfB1 ALA 298 H -0.13 0.56 -0.09 -0.55 8.40 8.19 2bvfB1 ALA 298 HA -0.08 -0.03 0.48 -0.75 4.34 3.96 2bvfB1 ALA 298 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 2bvfB1 LEU 299 H -0.06 0.57 -0.34 -0.55 8.37 7.99 2bvfB1 LEU 299 HA 0.03 -0.01 0.40 -0.75 4.35 4.02 2bvfB1 LEU 299 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 2bvfB1 LEU 299 HB3 -0.00 0.22 0.06 -0.04 1.64 1.88 2bvfB1 LEU 299 HG 0.24 -0.08 0.02 -0.04 1.64 1.79 2bvfB1 LEU 299 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 2bvfB1 LEU 299 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 2bvfB1 ASN 300 H -0.01 0.43 -0.60 -0.55 8.53 7.81 2bvfB1 ASN 300 HA 0.17 0.03 0.50 -0.75 4.76 4.70 2bvfB1 ASN 300 HB2 0.16 0.10 0.19 -0.04 2.88 3.28 2bvfB1 ASN 300 HB3 -0.04 0.07 0.13 -0.04 2.79 2.91 2bvfB1 ASN 300 HD21 0.32 -0.05 -0.06 -0.04 7.03 7.19 2bvfB1 ASN 300 HD22 0.34 0.02 -0.07 -0.04 7.74 8.00 2bvfB1 ALA 301 H -0.12 0.38 -0.12 -0.55 8.40 7.99 2bvfB1 ALA 301 HA -0.31 0.03 0.58 -0.75 4.34 3.88 2bvfB1 ALA 301 HB3 -0.14 0.02 0.08 -0.04 1.41 1.33 2bvfB1 GLU 302 H 0.00 0.21 -0.50 -0.55 8.60 7.77 2bvfB1 GLU 302 HA 0.09 0.10 0.49 -0.75 4.29 4.21 2bvfB1 GLU 302 HB2 0.06 0.22 0.13 -0.04 2.09 2.47 2bvfB1 GLU 302 HB3 0.09 -0.03 -0.01 -0.04 1.99 2.00 2bvfB1 GLU 302 HG2 0.09 -0.02 -0.02 -0.04 2.34 2.35 2bvfB1 GLU 302 HG3 0.04 0.04 0.00 -0.04 2.34 2.38 2bvfB1 VAL 303 H 0.05 0.23 -0.08 -0.55 8.24 7.89 2bvfB1 VAL 303 HA -0.03 0.10 0.50 -0.75 4.13 3.95 2bvfB1 VAL 303 HB -0.12 -0.04 0.10 -0.04 2.12 2.02 2bvfB1 VAL 303 HG13 -0.49 -0.01 -0.02 -0.04 0.97 0.40 2bvfB1 VAL 303 HG23 0.23 0.03 -0.02 -0.04 0.95 1.15 2bvfB1 GLY 304 H -0.02 0.07 -1.22 -0.55 8.43 6.71 2bvfB1 GLY 304 HA2 0.13 -0.00 0.49 -0.51 4.01 4.11 2bvfB1 GLY 304 HA3 0.07 0.06 0.14 -0.51 4.01 3.77 2bvfB1 SER 305 H 0.15 0.08 0.06 -0.55 8.46 8.20 2bvfB1 SER 305 HA 0.08 0.06 0.59 -0.75 4.49 4.47 2bvfB1 SER 305 HB2 0.14 -0.01 0.07 -0.04 3.95 4.12 2bvfB1 SER 305 HB3 0.11 0.07 0.10 -0.04 3.93 4.17 2bvfB1 PHE 306 H 0.24 0.15 0.13 -0.55 8.34 8.30 2bvfB1 PHE 306 HA 0.06 0.16 0.55 -0.75 4.62 4.63 2bvfB1 PHE 306 HB2 0.02 -0.03 0.07 -0.04 3.15 3.17 2bvfB1 PHE 306 HB3 0.02 -0.03 0.06 -0.04 3.06 3.07 2bvfB1 PHE 306 HD2 0.02 -0.02 0.03 -0.04 7.28 7.27 2bvfB1 PHE 306 HE2 0.02 0.06 0.03 -0.04 7.38 7.44 2bvfB1 PHE 306 HZ 0.01 -0.06 0.01 -0.04 7.32 7.24 2bvfB1 GLU 307 H 0.09 -0.01 -0.20 -0.55 8.60 7.93 2bvfB1 GLU 307 HA 0.03 0.10 0.69 -0.75 4.29 4.36 2bvfB1 GLU 307 HB2 0.02 -0.07 0.05 -0.04 2.09 2.05 2bvfB1 GLU 307 HB3 -0.04 -0.02 -0.01 -0.04 1.99 1.88 2bvfB1 GLU 307 HG2 -0.05 0.00 -0.08 -0.04 2.34 2.18 2bvfB1 GLU 307 HG3 -0.01 0.06 0.02 -0.04 2.34 2.36 2bvfB1 ASP 308 H -0.01 0.14 0.08 -0.55 8.40 8.07 2bvfB1 ASP 308 HA -0.10 0.14 0.61 -0.75 4.63 4.53 2bvfB1 ASP 308 HB2 -0.02 -0.01 0.06 -0.04 2.71 2.69 2bvfB1 ASP 308 HB3 -0.05 0.03 0.04 -0.04 2.70 2.68 2bvfB1 GLY 309 H -0.26 0.22 0.17 -0.55 8.43 8.01 2bvfB1 GLY 309 HA2 -0.30 0.19 0.33 -0.51 4.01 3.72 2bvfB1 GLY 309 HA3 -0.18 0.02 0.35 -0.51 4.01 3.68 2bvfB1 MET 310 H -0.42 0.08 -0.30 -0.55 8.47 7.28 2bvfB1 MET 310 HA -0.36 0.07 0.63 -0.75 4.52 4.11 2bvfB1 MET 310 HB2 -0.49 -0.03 -0.01 -0.04 2.15 1.58 2bvfB1 MET 310 HB3 -0.37 0.01 0.02 -0.04 2.03 1.65 2bvfB1 MET 310 HG2 -0.20 0.09 -0.39 -0.04 2.63 2.09 2bvfB1 MET 310 HG3 -0.15 -0.02 -0.07 -0.04 2.56 2.29 2bvfB1 MET 310 HE3 -0.09 -0.02 -0.24 -0.04 2.10 1.71 2bvfB1 SER 311 H -0.77 0.82 0.44 -0.55 8.46 8.40 2bvfB1 SER 311 HA -0.79 -0.00 0.95 -0.75 4.49 3.90 2bvfB1 SER 311 HB2 -2.39 0.04 0.09 -0.04 3.95 1.65 2bvfB1 SER 311 HB3 -1.53 0.03 0.03 -0.04 3.93 2.41 2bvfB1 ASN 312 H -0.71 0.21 0.21 -0.55 8.53 7.69 2bvfB1 ASN 312 HA -0.27 0.35 1.10 -0.75 4.76 5.19 2bvfB1 ASN 312 HB2 -0.54 -0.04 0.06 -0.04 2.88 2.32 2bvfB1 ASN 312 HB3 -0.30 0.03 -0.01 -0.04 2.79 2.48 2bvfB1 ASN 312 HD21 -1.34 0.09 -0.26 -0.04 7.03 5.48 2bvfB1 ASN 312 HD22 -0.86 -0.09 -0.09 -0.04 7.74 6.66 2bvfB1 LEU 313 H 0.32 0.63 0.32 -0.55 8.37 9.10 2bvfB1 LEU 313 HA 0.08 0.15 0.82 -0.75 4.35 4.65 2bvfB1 LEU 313 HB2 0.39 0.05 -0.00 -0.04 1.64 2.04 2bvfB1 LEU 313 HB3 0.40 -0.06 0.15 -0.04 1.64 2.08 2bvfB1 LEU 313 HG 0.21 0.02 -0.41 -0.04 1.64 1.41 2bvfB1 LEU 313 HD13 0.12 -0.00 -0.06 -0.04 0.93 0.94 2bvfB1 LEU 313 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.86 2bvfB1 TRP 314 H 0.15 0.12 0.12 -0.55 7.97 7.81 2bvfB1 TRP 314 HA 0.13 0.36 1.11 -0.75 4.62 5.47 2bvfB1 TRP 314 HB2 0.10 -0.20 -0.02 -0.04 3.23 3.07 2bvfB1 TRP 314 HB3 0.10 0.27 -0.02 -0.04 3.23 3.54 2bvfB1 TRP 314 HD1 0.16 0.19 -0.36 -0.04 7.22 7.17 2bvfB1 TRP 314 HE1 0.24 0.02 -0.10 -0.04 10.20 10.31 2bvfB1 TRP 314 HE3 0.08 -0.05 -0.31 -0.04 7.59 7.27 2bvfB1 TRP 314 HZ2 0.32 -0.00 -0.05 -0.04 7.44 7.66 2bvfB1 TRP 314 HZ3 0.02 0.12 0.03 -0.04 7.13 7.26 2bvfB1 TRP 314 HH2 -0.17 -0.03 -0.01 -0.04 7.19 6.94 2bvfB1 ILE 315 H 0.25 0.73 0.32 -0.55 8.25 9.01 2bvfB1 ILE 315 HA 0.21 0.08 1.05 -0.75 4.18 4.77 2bvfB1 ILE 315 HB 0.16 -0.02 0.22 -0.04 1.89 2.21 2bvfB1 ILE 315 HG12 0.15 0.01 -0.05 -0.04 1.49 1.57 2bvfB1 ILE 315 HG13 0.18 -0.10 -0.42 -0.04 1.21 0.83 2bvfB1 ILE 315 HG23 0.29 0.01 -0.09 -0.04 0.93 1.09 2bvfB1 ILE 315 HD13 0.11 0.02 -0.10 -0.04 0.88 0.87 2bvfB1 ASP 316 H 0.22 0.14 0.10 -0.55 8.40 8.31 2bvfB1 ASP 316 HA 0.11 0.33 1.06 -0.75 4.63 5.37 2bvfB1 ASP 316 HB2 0.09 0.17 -0.04 -0.04 2.71 2.88 2bvfB1 ASP 316 HB3 0.12 -0.04 0.01 -0.04 2.70 2.74 2bvfB1 ARG 317 H 0.06 0.63 0.37 -0.55 8.46 8.96 2bvfB1 ARG 317 HA -0.01 0.13 0.82 -0.75 4.34 4.54 2bvfB1 ARG 317 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 2bvfB1 ARG 317 HB3 -0.09 0.04 0.25 -0.04 1.80 1.95 2bvfB1 ARG 317 HG2 -0.31 0.11 -0.18 -0.04 1.67 1.25 2bvfB1 ARG 317 HG3 0.03 -0.18 -0.44 -0.04 1.67 1.05 2bvfB1 ARG 317 HD2 -0.02 -0.08 -0.09 -0.04 3.22 2.99 2bvfB1 ARG 317 HD3 -0.15 0.34 -0.09 -0.04 3.22 3.28 2bvfB1 GLU 318 H -0.08 0.23 0.21 -0.55 8.60 8.42 2bvfB1 GLU 318 HA -0.10 0.23 0.89 -0.75 4.29 4.56 2bvfB1 GLU 318 HB2 -0.08 -0.03 -0.06 -0.04 2.09 1.87 2bvfB1 GLU 318 HB3 -0.10 0.07 -0.09 -0.04 1.99 1.82 2bvfB1 GLU 318 HG2 -0.07 0.14 -0.34 -0.04 2.34 2.03 2bvfB1 GLU 318 HG3 -0.04 -0.12 -0.50 -0.04 2.34 1.63 2bvfB1 ILE 319 H -0.23 0.53 0.11 -0.55 8.25 8.12 2bvfB1 ILE 319 HA -0.37 0.17 0.58 -0.75 4.18 3.80 2bvfB1 ILE 319 HB -0.29 -0.08 0.13 -0.04 1.89 1.60 2bvfB1 ILE 319 HG12 -1.64 0.02 -0.00 -0.04 1.49 -0.17 2bvfB1 ILE 319 HG13 -0.51 0.09 -0.06 -0.04 1.21 0.69 2bvfB1 ILE 319 HG23 -0.37 -0.01 -0.02 -0.04 0.93 0.48 2bvfB1 ILE 319 HD13 -0.47 -0.03 -0.02 -0.04 0.88 0.32 2bvfB1 ALA 320 H -0.10 0.56 0.13 -0.55 8.40 8.43 2bvfB1 ALA 320 HA -0.07 0.16 0.81 -0.75 4.34 4.48 2bvfB1 ALA 320 HB3 -0.04 0.01 -0.31 -0.04 1.41 1.03 2bvfB1 MET 321 H -0.06 0.08 0.12 -0.55 8.47 8.07 2bvfB1 MET 321 HA -0.02 0.22 0.80 -0.75 4.52 4.77 2bvfB1 MET 321 HB2 0.05 -0.08 -0.02 -0.04 2.15 2.06 2bvfB1 MET 321 HB3 0.03 -0.06 0.07 -0.04 2.03 2.03 2bvfB1 MET 321 HG2 0.00 -0.02 0.06 -0.04 2.63 2.63 2bvfB1 MET 321 HG3 0.00 0.22 -0.35 -0.04 2.56 2.39 2bvfB1 MET 321 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 2bvfB1 PRO 322 HA -0.01 0.13 0.58 -0.51 4.44 4.62 2bvfB1 PRO 322 HB2 0.01 -0.13 0.06 -0.04 2.28 2.17 2bvfB1 PRO 322 HB3 -0.00 0.05 0.14 -0.04 2.02 2.16 2bvfB1 PRO 322 HG2 -0.00 0.06 0.09 -0.04 2.03 2.13 2bvfB1 PRO 322 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 2bvfB1 PRO 322 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 2bvfB1 PRO 322 HD3 -0.01 0.23 0.18 -0.04 3.65 4.01 2bvfB1 ASN 323 H 0.00 0.20 0.17 -0.55 8.53 8.36 2bvfB1 ASN 323 HA 0.11 0.12 0.34 -0.75 4.76 4.58 2bvfB1 ASN 323 HB2 0.01 -0.01 0.14 -0.04 2.88 2.98 2bvfB1 ASN 323 HB3 0.04 0.02 0.04 -0.04 2.79 2.85 2bvfB1 ASN 323 HD21 -0.03 0.12 -0.18 -0.04 7.03 6.89 2bvfB1 ASN 323 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.59 2bvfB1 ALA 324 H 0.02 0.11 -0.17 -0.55 8.40 7.82 2bvfB1 ALA 324 HA 0.01 0.07 0.37 -0.75 4.34 4.04 2bvfB1 ALA 324 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 2bvfB1 ARG 325 H 0.04 0.14 -0.26 -0.55 8.46 7.83 2bvfB1 ARG 325 HA 0.02 0.06 0.46 -0.75 4.34 4.12 2bvfB1 ARG 325 HB2 0.02 -0.06 0.06 -0.04 1.90 1.89 2bvfB1 ARG 325 HB3 0.05 0.11 0.00 -0.04 1.80 1.93 2bvfB1 ARG 325 HG2 0.03 0.09 -0.10 -0.04 1.67 1.65 2bvfB1 ARG 325 HG3 0.02 -0.05 0.04 -0.04 1.67 1.64 2bvfB1 ARG 325 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2bvfB1 ARG 325 HD3 0.01 -0.06 0.00 -0.04 3.22 3.13 2bvfB1 PHE 326 H 0.18 0.52 -0.16 -0.55 8.34 8.33 2bvfB1 PHE 326 HA -0.01 0.04 0.46 -0.75 4.62 4.36 2bvfB1 PHE 326 HB2 -0.02 0.07 0.02 -0.04 3.15 3.19 2bvfB1 PHE 326 HB3 -0.02 0.05 0.10 -0.04 3.06 3.15 2bvfB1 PHE 326 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.16 2bvfB1 PHE 326 HE2 -0.00 -0.00 -0.13 -0.04 7.38 7.20 2bvfB1 PHE 326 HZ 0.01 0.01 -0.11 -0.04 7.32 7.19 2bvfB1 ALA 327 H 0.06 0.72 -0.10 -0.55 8.40 8.53 2bvfB1 ALA 327 HA -0.26 0.01 0.36 -0.75 4.34 3.70 2bvfB1 ALA 327 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 2bvfB1 GLU 328 H -0.04 0.44 -0.29 -0.55 8.60 8.17 2bvfB1 GLU 328 HA -0.05 -0.04 0.48 -0.75 4.29 3.93 2bvfB1 GLU 328 HB2 -0.02 0.12 0.15 -0.04 2.09 2.31 2bvfB1 GLU 328 HB3 -0.02 0.15 0.13 -0.04 1.99 2.22 2bvfB1 GLU 328 HG2 -0.02 -0.01 -0.06 -0.04 2.34 2.21 2bvfB1 GLU 328 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.25 2bvfB1 ALA 329 H -0.06 0.51 -0.15 -0.55 8.40 8.15 2bvfB1 ALA 329 HA -0.03 0.03 0.42 -0.75 4.34 4.00 2bvfB1 ALA 329 HB3 -0.05 0.05 0.07 -0.04 1.41 1.44 2bvfB1 ILE 330 H -0.24 0.40 -0.25 -0.55 8.25 7.61 2bvfB1 ILE 330 HA -0.02 0.05 0.35 -0.75 4.18 3.81 2bvfB1 ILE 330 HB -0.23 0.07 0.11 -0.04 1.89 1.81 2bvfB1 ILE 330 HG12 -0.27 -0.02 -0.07 -0.04 1.49 1.09 2bvfB1 ILE 330 HG13 -0.72 0.19 -0.01 -0.04 1.21 0.63 2bvfB1 ILE 330 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2bvfB1 ILE 330 HD13 -0.71 -0.03 -0.13 -0.04 0.88 -0.03 2bvfB1 ALA 331 H -0.09 0.59 -0.09 -0.55 8.40 8.26 2bvfB1 ALA 331 HA -0.07 -0.00 0.33 -0.75 4.34 3.85 2bvfB1 ALA 331 HB3 -0.06 0.00 0.13 -0.04 1.41 1.44 2bvfB1 GLY 332 H -0.03 0.52 -0.33 -0.55 8.43 8.04 2bvfB1 GLY 332 HA2 -0.00 -0.01 0.55 -0.51 4.01 4.04 2bvfB1 GLY 332 HA3 -0.00 0.04 0.32 -0.51 4.01 3.85 2bvfB1 ASN 333 H 0.05 0.55 -0.53 -0.55 8.53 8.06 2bvfB1 ASN 333 HA 0.06 0.11 0.86 -0.75 4.76 5.04 2bvfB1 ASN 333 HB2 0.10 0.14 0.10 -0.04 2.88 3.17 2bvfB1 ASN 333 HB3 0.06 -0.12 0.18 -0.04 2.79 2.87 2bvfB1 ASN 333 HD21 0.00 -0.09 -0.13 -0.04 7.03 6.77 2bvfB1 ASN 333 HD22 0.01 0.75 -0.01 -0.04 7.74 8.44 2bvfB1 LEU 334 H 0.08 0.30 -0.12 -0.55 8.37 8.08 2bvfB1 LEU 334 HA 0.28 0.06 0.42 -0.75 4.35 4.36 2bvfB1 LEU 334 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 2bvfB1 LEU 334 HB3 0.01 0.01 0.05 -0.04 1.64 1.68 2bvfB1 LEU 334 HG -0.05 0.11 0.11 -0.04 1.64 1.77 2bvfB1 LEU 334 HD13 -0.06 -0.01 0.11 -0.04 0.93 0.93 2bvfB1 LEU 334 HD23 -0.37 -0.02 -0.03 -0.04 0.89 0.43 2bvfB1 ASP 335 H 0.10 0.10 -0.34 -0.55 8.40 7.71 2bvfB1 ASP 335 HA 0.08 0.12 0.38 -0.75 4.63 4.45 2bvfB1 ASP 335 HB2 0.03 0.01 0.06 -0.04 2.71 2.78 2bvfB1 ASP 335 HB3 0.04 -0.03 0.05 -0.04 2.70 2.72 2bvfB1 LYS 336 H 0.12 0.34 -0.44 -0.55 8.42 7.89 2bvfB1 LYS 336 HA -0.03 0.04 0.49 -0.75 4.32 4.06 2bvfB1 LYS 336 HB2 -0.15 0.31 0.12 -0.04 1.87 2.11 2bvfB1 LYS 336 HB3 -0.31 -0.05 -0.09 -0.04 1.79 1.30 2bvfB1 LYS 336 HG2 -0.09 -0.06 -0.03 -0.04 1.46 1.23 2bvfB1 LYS 336 HG3 -0.07 -0.00 -0.01 -0.04 1.46 1.34 2bvfB1 LYS 336 HD2 -0.01 -0.03 -0.17 -0.04 1.69 1.43 2bvfB1 LYS 336 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 2bvfB1 LYS 336 HE2 -0.02 0.03 -0.09 -0.04 2.99 2.87 2bvfB1 LYS 336 HE3 -0.02 -0.03 -0.13 -0.04 2.99 2.77 2bvfB1 PHE 337 H 0.40 0.25 -0.17 -0.55 8.34 8.26 2bvfB1 PHE 337 HA 0.07 0.08 0.41 -0.75 4.62 4.43 2bvfB1 PHE 337 HB2 0.04 0.10 0.06 -0.04 3.15 3.31 2bvfB1 PHE 337 HB3 0.06 -0.11 0.11 -0.04 3.06 3.08 2bvfB1 PHE 337 HD2 0.05 0.03 0.16 -0.04 7.28 7.47 2bvfB1 PHE 337 HE2 0.02 0.04 -0.16 -0.04 7.38 7.25 2bvfB1 PHE 337 HZ -0.01 -0.05 -0.11 -0.04 7.32 7.11 2bvfB1 VAL 338 H 0.18 0.39 0.45 -0.55 8.24 8.71 2bvfB1 VAL 338 HA 0.14 0.14 0.58 -0.75 4.13 4.23 2bvfB1 VAL 338 HB 0.18 -0.05 -0.06 -0.04 2.12 2.15 2bvfB1 VAL 338 HG13 0.09 0.05 -0.10 -0.04 0.97 0.97 2bvfB1 VAL 338 HG23 0.21 -0.02 -0.07 -0.04 0.95 1.04 2bvfB1 SER 339 H 0.10 0.25 0.05 -0.55 8.46 8.31 2bvfB1 SER 339 HA 0.08 0.09 0.87 -0.75 4.49 4.77 2bvfB1 SER 339 HB2 0.07 0.01 0.04 -0.04 3.95 4.02 2bvfB1 SER 339 HB3 0.05 -0.08 0.07 -0.04 3.93 3.93 2bvfB1 GLU 340 H 0.03 0.56 0.12 -0.55 8.60 8.76 2bvfB1 GLU 340 HA 0.06 0.18 0.97 -0.75 4.29 4.74 2bvfB1 GLU 340 HB2 0.20 0.22 0.12 -0.04 2.09 2.59 2bvfB1 GLU 340 HB3 0.15 -0.19 0.20 -0.04 1.99 2.10 2bvfB1 GLU 340 HG2 0.10 0.02 -0.00 -0.04 2.34 2.41 2bvfB1 GLU 340 HG3 0.13 -0.04 -0.33 -0.04 2.34 2.05 2bvfB1 PRO 341 HA -0.03 0.05 0.34 -0.51 4.44 4.29 2bvfB1 PRO 341 HB2 0.01 0.08 -0.04 -0.04 2.28 2.28 2bvfB1 PRO 341 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 2bvfB1 PRO 341 HG2 0.02 -0.01 0.08 -0.04 2.03 2.07 2bvfB1 PRO 341 HG3 0.02 0.08 0.02 -0.04 2.03 2.10 2bvfB1 PRO 341 HD2 0.03 0.24 -0.00 -0.04 3.68 3.91 2bvfB1 PRO 341 HD3 0.02 0.09 -0.18 -0.04 3.65 3.55 2bvfB1 ALA 342 H 0.02 0.11 -0.12 -0.55 8.40 7.86 2bvfB1 ALA 342 HA 0.02 0.11 0.47 -0.75 4.34 4.18 2bvfB1 ALA 342 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 2bvfB1 SER 343 H 0.06 -0.00 -0.18 -0.55 8.46 7.79 2bvfB1 SER 343 HA 0.07 0.07 0.39 -0.75 4.49 4.26 2bvfB1 SER 343 HB2 0.17 0.02 0.08 -0.04 3.95 4.18 2bvfB1 SER 343 HB3 0.16 0.05 0.01 -0.04 3.93 4.10 2bvfB1 GLY 344 H 0.02 0.41 -0.09 -0.55 8.43 8.22 2bvfB1 GLY 344 HA2 0.00 0.09 0.21 -0.51 4.01 3.80 2bvfB1 GLY 344 HA3 0.09 0.17 0.86 -0.51 4.01 4.62 2bvfB1 GLY 345 H -0.24 0.49 0.14 -0.55 8.43 8.28 2bvfB1 GLY 345 HA2 -0.27 0.07 0.41 -0.51 4.01 3.72 2bvfB1 GLY 345 HA3 -1.25 0.11 0.73 -0.51 4.01 3.08 2bvfB1 SER 346 H -0.12 0.71 0.44 -0.55 8.46 8.94 2bvfB1 SER 346 HA 0.06 0.13 0.72 -0.75 4.49 4.64 2bvfB1 SER 346 HB2 0.09 0.21 0.29 -0.04 3.95 4.50 2bvfB1 SER 346 HB3 0.01 -0.14 -0.13 -0.04 3.93 3.63 2bvfB1 VAL 347 H 0.16 0.58 0.49 -0.55 8.24 8.92 2bvfB1 VAL 347 HA 0.15 0.28 1.13 -0.75 4.13 4.93 2bvfB1 VAL 347 HB 0.06 0.01 0.26 -0.04 2.12 2.41 2bvfB1 VAL 347 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 2bvfB1 VAL 347 HG23 0.15 -0.04 -0.03 -0.04 0.95 1.00 2bvfB1 LYS 348 H 0.12 0.64 0.40 -0.55 8.42 9.03 2bvfB1 LYS 348 HA 0.41 0.10 0.75 -0.75 4.32 4.82 2bvfB1 LYS 348 HB2 0.30 0.15 0.22 -0.04 1.87 2.50 2bvfB1 LYS 348 HB3 0.24 0.02 -0.16 -0.04 1.79 1.86 2bvfB1 LYS 348 HG2 0.19 -0.04 -0.17 -0.04 1.46 1.40 2bvfB1 LYS 348 HG3 0.23 0.02 -0.23 -0.04 1.46 1.44 2bvfB1 LYS 348 HD2 0.17 0.01 -0.13 -0.04 1.69 1.70 2bvfB1 LYS 348 HD3 0.15 -0.03 -0.17 -0.04 1.68 1.58 2bvfB1 LYS 348 HE2 0.20 -0.00 -0.17 -0.04 2.99 2.98 2bvfB1 LYS 348 HE3 0.10 0.01 -0.13 -0.04 2.99 2.93 2bvfB1 LEU 349 H 0.40 0.69 0.44 -0.55 8.37 9.36 2bvfB1 LEU 349 HA 0.16 0.32 1.16 -0.75 4.35 5.23 2bvfB1 LEU 349 HB2 0.36 -0.02 -0.04 -0.04 1.64 1.90 2bvfB1 LEU 349 HB3 0.36 -0.07 0.12 -0.04 1.64 2.01 2bvfB1 LEU 349 HG 0.17 0.09 -0.10 -0.04 1.64 1.76 2bvfB1 LEU 349 HD13 0.12 0.01 -0.14 -0.04 0.93 0.88 2bvfB1 LEU 349 HD23 0.17 -0.03 -0.13 -0.04 0.89 0.86 2bvfB1 GLU 350 H 0.10 0.69 0.41 -0.55 8.60 9.26 2bvfB1 GLU 350 HA 0.01 0.38 1.04 -0.75 4.29 4.97 2bvfB1 GLU 350 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 2bvfB1 GLU 350 HB3 -0.15 0.00 0.02 -0.04 1.99 1.82 2bvfB1 GLU 350 HG2 0.29 0.07 -0.05 -0.04 2.34 2.61 2bvfB1 GLU 350 HG3 0.16 -0.04 -0.30 -0.04 2.34 2.12 2bvfB1 ILE 351 H -0.09 0.73 0.36 -0.55 8.25 8.71 2bvfB1 ILE 351 HA 0.00 0.36 1.06 -0.75 4.18 4.85 2bvfB1 ILE 351 HB 0.02 -0.08 0.11 -0.04 1.89 1.90 2bvfB1 ILE 351 HG12 0.36 0.03 -0.10 -0.04 1.49 1.75 2bvfB1 ILE 351 HG13 0.14 -0.11 -0.49 -0.04 1.21 0.71 2bvfB1 ILE 351 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 2bvfB1 ILE 351 HD13 0.17 -0.01 -0.12 -0.04 0.88 0.88 2bvfB1 GLU 352 H -0.10 0.57 0.29 -0.55 8.60 8.82 2bvfB1 GLU 352 HA -0.20 0.31 1.09 -0.75 4.29 4.74 2bvfB1 GLU 352 HB2 -0.05 0.11 0.10 -0.04 2.09 2.21 2bvfB1 GLU 352 HB3 -0.11 -0.09 -0.32 -0.04 1.99 1.43 2bvfB1 GLU 352 HG2 -0.04 -0.04 -0.07 -0.04 2.34 2.16 2bvfB1 GLU 352 HG3 -0.05 -0.03 -0.21 -0.04 2.34 2.01 2bvfB1 GLY 353 H -0.59 0.61 0.23 -0.55 8.43 8.13 2bvfB1 GLY 353 HA2 -1.72 -0.01 0.35 -0.51 4.01 2.12 2bvfB1 GLY 353 HA3 -1.03 -0.03 0.28 -0.51 4.01 2.72 2bvfB1 MET 354 H -0.10 0.31 0.20 -0.55 8.47 8.34 2bvfB1 MET 354 HA -0.09 0.01 0.41 -0.75 4.52 4.09 2bvfB1 MET 354 HB2 -0.04 0.02 0.18 -0.04 2.15 2.27 2bvfB1 MET 354 HB3 -0.11 0.13 -0.12 -0.04 2.03 1.88 2bvfB1 MET 354 HG2 0.08 0.27 -0.16 -0.04 2.63 2.78 2bvfB1 MET 354 HG3 -0.03 0.11 0.08 -0.04 2.56 2.68 2bvfB1 MET 354 HE3 0.04 0.03 -0.19 -0.04 2.10 1.94 2bvfB1 PRO 355 HA -0.11 0.16 0.36 -0.51 4.44 4.34 2bvfB1 PRO 355 HB2 -0.02 -0.03 -0.06 -0.04 2.28 2.13 2bvfB1 PRO 355 HB3 -0.07 0.12 -0.04 -0.04 2.02 1.99 2bvfB1 PRO 355 HG2 -0.04 0.01 0.03 -0.04 2.03 1.99 2bvfB1 PRO 355 HG3 -0.06 0.07 -0.19 -0.04 2.03 1.81 2bvfB1 PRO 355 HD2 -0.02 0.12 0.18 -0.04 3.68 3.92 2bvfB1 PRO 355 HD3 -0.05 0.03 0.12 -0.04 3.65 3.70 2bvfB1 PHE 356 H -0.37 0.68 0.24 -0.55 8.34 8.34 2bvfB1 PHE 356 HA 0.00 0.07 0.38 -0.75 4.62 4.32 2bvfB1 PHE 356 HB2 0.06 0.02 0.08 -0.04 3.15 3.26 2bvfB1 PHE 356 HB3 0.03 0.12 -0.04 -0.04 3.06 3.13 2bvfB1 PHE 356 HD2 0.17 0.18 -0.24 -0.04 7.28 7.35 2bvfB1 PHE 356 HE2 0.04 -0.01 0.02 -0.04 7.38 7.39 2bvfB1 PHE 356 HZ -0.01 -0.03 0.02 -0.04 7.32 7.27 2bvfB1 GLY 357 H 0.15 0.11 0.10 -0.55 8.43 8.25 2bvfB1 GLY 357 HA2 -0.03 0.12 0.37 -0.51 4.01 3.96 2bvfB1 GLY 357 HA3 0.01 -0.01 0.32 -0.51 4.01 3.83 2bvfB1 ASN 358 H -0.10 0.14 0.02 -0.55 8.53 8.05 2bvfB1 ASN 358 HA -0.45 0.16 0.73 -0.75 4.76 4.44 2bvfB1 ASN 358 HB2 -0.66 0.11 -0.04 -0.04 2.88 2.24 2bvfB1 ASN 358 HB3 -0.18 0.00 0.20 -0.04 2.79 2.77 2bvfB1 ASN 358 HD21 0.09 0.55 0.02 -0.04 7.03 7.66 2bvfB1 ASN 358 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.71 2bvfB1 PRO 359 HA -0.00 0.09 0.36 -0.51 4.44 4.39 2bvfB1 PRO 359 HB2 0.03 0.07 -0.01 -0.04 2.28 2.33 2bvfB1 PRO 359 HB3 0.01 0.00 0.09 -0.04 2.02 2.09 2bvfB1 PRO 359 HG2 0.04 0.08 0.00 -0.04 2.03 2.11 2bvfB1 PRO 359 HG3 0.03 0.08 0.00 -0.04 2.03 2.11 2bvfB1 PRO 359 HD2 0.00 0.18 -0.04 -0.04 3.68 3.78 2bvfB1 PRO 359 HD3 0.00 0.03 -0.14 -0.04 3.65 3.50 2bvfB1 LYS 360 H 0.02 0.07 -0.30 -0.55 8.42 7.66 2bvfB1 LYS 360 HA 0.07 0.17 0.67 -0.75 4.32 4.47 2bvfB1 LYS 360 HB2 0.08 -0.04 0.04 -0.04 1.87 1.90 2bvfB1 LYS 360 HB3 0.09 0.05 0.11 -0.04 1.79 2.00 2bvfB1 LYS 360 HG2 0.08 -0.00 -0.04 -0.04 1.46 1.46 2bvfB1 LYS 360 HG3 0.07 -0.08 -0.04 -0.04 1.46 1.37 2bvfB1 LYS 360 HD2 0.10 0.11 0.11 -0.04 1.69 1.97 2bvfB1 LYS 360 HD3 0.11 -0.02 0.06 -0.04 1.68 1.79 2bvfB1 LYS 360 HE2 0.10 -0.09 0.01 -0.04 2.99 2.97 2bvfB1 LYS 360 HE3 0.11 -0.05 -0.01 -0.04 2.99 2.99 2bvfB1 ARG 361 H 0.01 0.28 -0.36 -0.55 8.46 7.84 2bvfB1 ARG 361 HA 0.08 0.07 0.31 -0.75 4.34 4.05 2bvfB1 ARG 361 HB2 0.12 0.10 -0.08 -0.04 1.90 2.01 2bvfB1 ARG 361 HB3 0.14 -0.04 0.15 -0.04 1.80 2.01 2bvfB1 ARG 361 HG2 0.04 0.06 -0.23 -0.04 1.67 1.50 2bvfB1 ARG 361 HG3 0.04 -0.07 -0.05 -0.04 1.67 1.54 2bvfB1 ARG 361 HD2 0.05 -0.04 0.03 -0.04 3.22 3.22 2bvfB1 ARG 361 HD3 0.02 0.20 0.12 -0.04 3.22 3.51 2bvfB1 THR 362 H 0.09 -0.11 -0.22 -0.55 8.28 7.49 2bvfB1 THR 362 HA -0.04 0.18 0.55 -0.75 4.39 4.33 2bvfB1 THR 362 HB -0.10 0.30 0.15 -0.04 4.32 4.63 2bvfB1 THR 362 HG23 0.03 -0.05 -0.06 -0.04 1.22 1.10 2bvfB1 PRO 363 HA 0.11 0.10 0.38 -0.51 4.44 4.52 2bvfB1 PRO 363 HB2 -0.32 -0.03 -0.12 -0.04 2.28 1.77 2bvfB1 PRO 363 HB3 -1.08 -0.03 -0.02 -0.04 2.02 0.86 2bvfB1 PRO 363 HG2 -0.39 -0.11 -0.32 -0.04 2.03 1.17 2bvfB1 PRO 363 HG3 -1.09 0.03 -0.07 -0.04 2.03 0.86 2bvfB1 PRO 363 HD2 -0.50 0.24 0.18 -0.04 3.68 3.56 2bvfB1 PRO 363 HD3 -1.60 0.15 0.12 -0.04 3.65 2.28 2bvfB1 ALA 364 H -0.00 0.18 -0.21 -0.55 8.40 7.82 2bvfB1 ALA 364 HA 0.08 0.03 0.38 -0.75 4.34 4.08 2bvfB1 ALA 364 HB3 -0.04 -0.04 0.02 -0.04 1.41 1.32 2bvfB1 ARG 365 H -0.11 0.00 0.17 -0.55 8.46 7.97 2bvfB1 ARG 365 HA 0.09 0.17 0.60 -0.75 4.34 4.44 2bvfB1 ARG 365 HB2 -0.07 0.24 0.10 -0.04 1.90 2.13 2bvfB1 ARG 365 HB3 -0.12 -0.18 0.16 -0.04 1.80 1.62 2bvfB1 ARG 365 HG2 -0.07 -0.11 -0.33 -0.04 1.67 1.11 2bvfB1 ARG 365 HG3 -0.02 0.01 0.10 -0.04 1.67 1.72 2bvfB1 ARG 365 HD2 -0.04 0.25 0.16 -0.04 3.22 3.55 2bvfB1 ARG 365 HD3 -0.06 0.18 0.10 -0.04 3.22 3.40 2bvfB1 HIS 366 H 0.16 0.23 0.20 -0.55 8.41 8.45 2bvfB1 HIS 366 HA -0.25 -0.00 0.80 -0.75 4.63 4.42 2bvfB1 HIS 366 HB2 -0.16 -0.03 0.03 -0.04 3.26 3.07 2bvfB1 HIS 366 HB3 -0.51 0.17 -0.01 -0.04 3.20 2.81 2bvfB1 HIS 366 HD2 0.50 0.02 0.03 -0.04 6.97 7.47 2bvfB1 HIS 366 HE1 0.06 0.03 -0.08 -0.04 7.75 7.72 2bvfB1 ARG 367 H -1.31 0.06 0.12 -0.55 8.46 6.78 2bvfB1 ARG 367 HA -0.21 0.05 0.38 -0.75 4.34 3.80 2bvfB1 ARG 367 HB2 -0.39 0.10 0.19 -0.04 1.90 1.75 2bvfB1 ARG 367 HB3 -0.14 0.13 0.02 -0.04 1.80 1.77 2bvfB1 ARG 367 HG2 -0.04 -0.01 -0.06 -0.04 1.67 1.52 2bvfB1 ARG 367 HG3 0.18 -0.07 0.03 -0.04 1.67 1.77 2bvfB1 ARG 367 HD2 0.11 -0.01 0.05 -0.04 3.22 3.32 2bvfB1 ARG 367 HD3 -0.02 0.23 0.01 -0.04 3.22 3.40 2bvfB1 ASP 368 H -0.14 0.11 0.21 -0.55 8.40 8.04 2bvfB1 ASP 368 HA -0.12 0.16 0.84 -0.75 4.63 4.76 2bvfB1 ASP 368 HB2 -0.08 -0.01 0.05 -0.04 2.71 2.63 2bvfB1 ASP 368 HB3 -0.07 -0.02 0.09 -0.04 2.70 2.65 2bvfB1 ALA 369 H -0.11 0.19 0.07 -0.55 8.40 8.00 2bvfB1 ALA 369 HA -0.09 0.09 0.39 -0.75 4.34 3.97 2bvfB1 ALA 369 HB3 -0.11 0.01 -0.01 -0.04 1.41 1.26 2bvfB1 MET 370 H -0.14 0.10 0.07 -0.55 8.47 7.96 2bvfB1 MET 370 HA -0.13 0.12 0.37 -0.75 4.52 4.12 2bvfB1 MET 370 HB2 -0.20 -0.14 0.05 -0.04 2.15 1.82 2bvfB1 MET 370 HB3 -0.15 0.10 0.00 -0.04 2.03 1.94 2bvfB1 MET 370 HG2 -0.15 0.35 -0.18 -0.04 2.63 2.62 2bvfB1 MET 370 HG3 -0.13 -0.11 0.04 -0.04 2.56 2.32 2bvfB1 MET 370 HE3 -0.12 0.01 -0.26 -0.04 2.10 1.69 2bvfB1 GLY 371 H -0.10 0.48 0.34 -0.55 8.43 8.60 2bvfB1 GLY 371 HA2 -0.05 0.29 0.82 -0.51 4.01 4.55 2bvfB1 GLY 371 HA3 -0.02 -0.07 0.39 -0.51 4.01 3.79 2bvfB1 VAL 372 H -0.01 0.67 0.19 -0.55 8.24 8.54 2bvfB1 VAL 372 HA 0.06 0.28 0.96 -0.75 4.13 4.67 2bvfB1 VAL 372 HB 0.05 -0.09 -0.04 -0.04 2.12 1.99 2bvfB1 VAL 372 HG13 0.29 0.00 -0.19 -0.04 0.97 1.02 2bvfB1 VAL 372 HG23 -0.16 0.01 -0.28 -0.04 0.95 0.48 2bvfB1 LEU 373 H 0.06 0.90 0.32 -0.55 8.37 9.09 2bvfB1 LEU 373 HA 0.08 0.32 0.91 -0.75 4.35 4.91 2bvfB1 LEU 373 HB2 -0.02 -0.06 -0.01 -0.04 1.64 1.51 2bvfB1 LEU 373 HB3 0.00 -0.11 0.14 -0.04 1.64 1.62 2bvfB1 LEU 373 HG -0.06 -0.01 -0.07 -0.04 1.64 1.46 2bvfB1 LEU 373 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.41 2bvfB1 LEU 373 HD23 0.12 0.02 -0.18 -0.04 0.89 0.81 2bvfB1 ALA 374 H 0.12 0.60 0.41 -0.55 8.40 8.98 2bvfB1 ALA 374 HA 0.08 0.18 0.98 -0.75 4.34 4.82 2bvfB1 ALA 374 HB3 0.07 0.00 0.17 -0.04 1.41 1.61 2bvfB1 LEU 375 H 0.11 0.67 0.43 -0.55 8.37 9.04 2bvfB1 LEU 375 HA 0.31 0.41 1.21 -0.75 4.35 5.53 2bvfB1 LEU 375 HB2 0.41 0.02 0.05 -0.04 1.64 2.08 2bvfB1 LEU 375 HB3 0.22 -0.03 -0.15 -0.04 1.64 1.64 2bvfB1 LEU 375 HG 0.19 -0.02 -0.15 -0.04 1.64 1.62 2bvfB1 LEU 375 HD13 0.21 -0.01 -0.19 -0.04 0.93 0.90 2bvfB1 LEU 375 HD23 0.08 0.02 -0.26 -0.04 0.89 0.69 2bvfB1 ALA 376 H 0.39 0.53 0.44 -0.55 8.40 9.21 2bvfB1 ALA 376 HA 0.26 0.36 0.99 -0.75 4.34 5.20 2bvfB1 ALA 376 HB3 0.32 -0.02 -0.09 -0.04 1.41 1.57 2bvfB1 GLU 377 H 0.28 0.63 0.34 -0.55 8.60 9.30 2bvfB1 GLU 377 HA 0.04 0.34 0.96 -0.75 4.29 4.88 2bvfB1 GLU 377 HB2 0.19 0.01 -0.13 -0.04 2.09 2.12 2bvfB1 GLU 377 HB3 0.12 -0.06 0.13 -0.04 1.99 2.14 2bvfB1 GLU 377 HG2 -0.04 0.00 -0.14 -0.04 2.34 2.12 2bvfB1 GLU 377 HG3 -0.01 0.03 0.00 -0.04 2.34 2.33 2bvfB1 TRP 378 H -0.38 0.62 0.35 -0.55 7.97 8.01 2bvfB1 TRP 378 HA -0.22 0.10 0.77 -0.75 4.62 4.51 2bvfB1 TRP 378 HB2 -0.06 0.31 0.24 -0.04 3.23 3.68 2bvfB1 TRP 378 HB3 -0.10 -0.08 -0.13 -0.04 3.23 2.88 2bvfB1 TRP 378 HD1 0.03 0.16 -0.55 -0.04 7.22 6.81 2bvfB1 TRP 378 HE1 -0.03 0.02 -0.15 -0.04 10.20 10.00 2bvfB1 TRP 378 HE3 0.03 -0.12 -0.53 -0.04 7.59 6.93 2bvfB1 TRP 378 HZ2 -0.06 0.04 -0.10 -0.04 7.44 7.27 2bvfB1 TRP 378 HZ3 0.01 -0.05 -0.29 -0.04 7.13 6.76 2bvfB1 TRP 378 HH2 -0.05 0.06 -0.25 -0.04 7.19 6.91 2bvfB1 SER 379 H 0.07 0.57 0.21 -0.55 8.46 8.77 2bvfB1 SER 379 HA -0.13 0.09 0.89 -0.75 4.49 4.59 2bvfB1 SER 379 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 2bvfB1 SER 379 HB3 0.05 0.06 0.29 -0.04 3.93 4.28 2bvfB1 GLY 380 H -0.18 0.25 0.15 -0.55 8.43 8.11 2bvfB1 GLY 380 HA2 0.36 0.03 0.26 -0.51 4.01 4.15 2bvfB1 GLY 380 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 2bvfB1 ALA 381 H 0.01 0.01 -0.33 -0.55 8.40 7.55 2bvfB1 ALA 381 HA 0.03 0.15 0.61 -0.75 4.34 4.38 2bvfB1 ALA 381 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 2bvfB1 ALA 382 H 0.09 0.29 -0.21 -0.55 8.40 8.02 2bvfB1 ALA 382 HA 0.05 0.08 0.67 -0.75 4.34 4.38 2bvfB1 ALA 382 HB3 0.10 0.05 0.20 -0.04 1.41 1.72 2bvfB1 PRO 383 HA 0.03 0.02 0.52 -0.51 4.44 4.49 2bvfB1 PRO 383 HB2 0.02 0.01 0.04 -0.04 2.28 2.31 2bvfB1 PRO 383 HB3 0.01 -0.01 0.12 -0.04 2.02 2.11 2bvfB1 PRO 383 HG2 0.02 0.01 0.12 -0.04 2.03 2.13 2bvfB1 PRO 383 HG3 0.02 0.06 0.13 -0.04 2.03 2.20 2bvfB1 PRO 383 HD2 0.04 0.12 0.25 -0.04 3.68 4.05 2bvfB1 PRO 383 HD3 0.03 0.18 0.33 -0.04 3.65 4.15 2bvfB1 GLY 384 H 0.00 0.12 0.19 -0.55 8.43 8.20 2bvfB1 GLY 384 HA2 -0.05 -0.03 0.35 -0.51 4.01 3.77 2bvfB1 GLY 384 HA3 -0.03 0.12 0.42 -0.51 4.01 4.01 2bvfB1 SER 385 H 0.05 0.40 -0.31 -0.55 8.46 8.06 2bvfB1 SER 385 HA 0.18 0.08 0.25 -0.75 4.49 4.24 2bvfB1 SER 385 HB2 0.44 -0.10 0.03 -0.04 3.95 4.28 2bvfB1 SER 385 HB3 0.25 0.14 0.05 -0.04 3.93 4.33 2bvfB1 GLU 386 H -0.11 0.07 -0.41 -0.55 8.60 7.60 2bvfB1 GLU 386 HA -0.42 0.08 0.39 -0.75 4.29 3.58 2bvfB1 GLU 386 HB2 -0.16 0.00 0.06 -0.04 2.09 1.96 2bvfB1 GLU 386 HB3 -0.10 0.03 0.05 -0.04 1.99 1.93 2bvfB1 GLU 386 HG2 -0.15 0.06 -0.28 -0.04 2.34 1.93 2bvfB1 GLU 386 HG3 -0.09 0.02 -0.07 -0.04 2.34 2.15 2bvfB1 LYS 387 H -0.33 0.42 -0.48 -0.55 8.42 7.47 2bvfB1 LYS 387 HA -0.27 0.03 0.43 -0.75 4.32 3.75 2bvfB1 LYS 387 HB2 -0.32 -0.03 0.02 -0.04 1.87 1.51 2bvfB1 LYS 387 HB3 -0.30 0.05 0.07 -0.04 1.79 1.57 2bvfB1 LYS 387 HG2 -0.84 0.16 -0.01 -0.04 1.46 0.72 2bvfB1 LYS 387 HG3 -1.32 -0.02 -0.32 -0.04 1.46 -0.24 2bvfB1 LYS 387 HD2 -0.28 -0.02 -0.04 -0.04 1.69 1.31 2bvfB1 LYS 387 HD3 -0.41 0.02 -0.10 -0.04 1.68 1.15 2bvfB1 LYS 387 HE2 -0.47 -0.02 -0.17 -0.04 2.99 2.29 2bvfB1 LYS 387 HE3 -0.25 -0.01 -0.10 -0.04 2.99 2.59 2bvfB1 TYR 388 H -0.54 0.48 -0.27 -0.55 8.29 7.40 2bvfB1 TYR 388 HA -0.14 0.07 0.37 -0.75 4.56 4.11 2bvfB1 TYR 388 HB2 -0.39 0.09 0.02 -0.04 3.06 2.74 2bvfB1 TYR 388 HB3 0.01 -0.00 -0.07 -0.04 2.98 2.88 2bvfB1 TYR 388 HD2 -0.06 0.13 -0.10 -0.04 7.15 7.08 2bvfB1 TYR 388 HE2 0.03 0.04 -0.27 -0.04 6.85 6.60 2bvfB1 PRO 389 HA -0.15 0.02 0.41 -0.51 4.44 4.20 2bvfB1 PRO 389 HB2 -0.25 0.04 -0.08 -0.04 2.28 1.95 2bvfB1 PRO 389 HB3 -0.54 0.00 -0.00 -0.04 2.02 1.44 2bvfB1 PRO 389 HG2 -0.53 0.19 0.05 -0.04 2.03 1.70 2bvfB1 PRO 389 HG3 -1.07 0.03 -0.01 -0.04 2.03 0.93 2bvfB1 PRO 389 HD2 -0.92 0.13 -0.05 -0.04 3.68 2.79 2bvfB1 PRO 389 HD3 -2.70 0.09 -0.01 -0.04 3.65 0.99 2bvfB1 GLU 390 H -0.28 0.38 -0.43 -0.55 8.60 7.73 2bvfB1 GLU 390 HA -0.10 -0.00 0.42 -0.75 4.29 3.86 2bvfB1 GLU 390 HB2 -0.14 0.00 0.06 -0.04 2.09 1.97 2bvfB1 GLU 390 HB3 -0.18 0.12 0.11 -0.04 1.99 2.00 2bvfB1 GLU 390 HG2 -0.10 -0.01 -0.06 -0.04 2.34 2.13 2bvfB1 GLU 390 HG3 -0.09 0.02 -0.35 -0.04 2.34 1.88 2bvfB1 LEU 391 H -0.14 0.64 -0.05 -0.55 8.37 8.28 2bvfB1 LEU 391 HA -0.07 -0.01 0.59 -0.75 4.35 4.11 2bvfB1 LEU 391 HB2 -0.06 0.08 0.19 -0.04 1.64 1.82 2bvfB1 LEU 391 HB3 -0.06 0.13 0.03 -0.04 1.64 1.70 2bvfB1 LEU 391 HG -0.12 0.01 0.06 -0.04 1.64 1.55 2bvfB1 LEU 391 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.74 2bvfB1 LEU 391 HD23 -0.05 -0.00 0.05 -0.04 0.89 0.84 2bvfB1 ALA 392 H -0.04 0.53 -0.17 -0.55 8.40 8.18 2bvfB1 ALA 392 HA -0.03 0.03 0.44 -0.75 4.34 4.02 2bvfB1 ALA 392 HB3 0.07 0.03 -0.09 -0.04 1.41 1.39 2bvfB1 ARG 393 H -0.02 0.61 -0.11 -0.55 8.46 8.40 2bvfB1 ARG 393 HA 0.03 -0.01 0.49 -0.75 4.34 4.10 2bvfB1 ARG 393 HB2 -0.02 0.16 0.14 -0.04 1.90 2.14 2bvfB1 ARG 393 HB3 0.00 -0.05 -0.03 -0.04 1.80 1.69 2bvfB1 ARG 393 HG2 0.04 -0.07 0.00 -0.04 1.67 1.61 2bvfB1 ARG 393 HG3 0.00 0.18 0.03 -0.04 1.67 1.84 2bvfB1 ARG 393 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.14 2bvfB1 ARG 393 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 2bvfB1 GLU 394 H -0.04 0.52 -0.21 -0.55 8.60 8.33 2bvfB1 GLU 394 HA -0.02 -0.01 0.46 -0.75 4.29 3.97 2bvfB1 GLU 394 HB2 -0.05 0.15 0.18 -0.04 2.09 2.33 2bvfB1 GLU 394 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.88 2bvfB1 GLU 394 HG2 -0.03 -0.09 0.02 -0.04 2.34 2.20 2bvfB1 GLU 394 HG3 -0.05 0.38 0.12 -0.04 2.34 2.75 2bvfB1 LEU 395 H -0.06 0.66 -0.09 -0.55 8.37 8.33 2bvfB1 LEU 395 HA -0.06 0.02 0.48 -0.75 4.35 4.02 2bvfB1 LEU 395 HB2 -0.22 0.04 0.08 -0.04 1.64 1.49 2bvfB1 LEU 395 HB3 -0.11 0.12 0.20 -0.04 1.64 1.81 2bvfB1 LEU 395 HG -0.08 -0.04 -0.27 -0.04 1.64 1.21 2bvfB1 LEU 395 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 2bvfB1 LEU 395 HD23 -0.45 -0.01 -0.10 -0.04 0.89 0.29 2bvfB1 ASP 396 H -0.00 0.66 -0.05 -0.55 8.40 8.46 2bvfB1 ASP 396 HA 0.04 -0.01 0.39 -0.75 4.63 4.28 2bvfB1 ASP 396 HB2 0.07 -0.02 0.14 -0.04 2.71 2.86 2bvfB1 ASP 396 HB3 0.05 0.11 0.18 -0.04 2.70 3.00 2bvfB1 ALA 397 H 0.01 0.58 -0.23 -0.55 8.40 8.21 2bvfB1 ALA 397 HA 0.01 0.01 0.44 -0.75 4.34 4.04 2bvfB1 ALA 397 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2bvfB1 ALA 398 H -0.00 0.52 -0.22 -0.55 8.40 8.15 2bvfB1 ALA 398 HA 0.00 0.00 0.46 -0.75 4.34 4.05 2bvfB1 ALA 398 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 2bvfB1 LEU 399 H 0.02 0.54 -0.11 -0.55 8.37 8.27 2bvfB1 LEU 399 HA 0.03 0.03 0.35 -0.75 4.35 4.00 2bvfB1 LEU 399 HB2 0.07 0.11 -0.00 -0.04 1.64 1.77 2bvfB1 LEU 399 HB3 0.12 -0.10 -0.09 -0.04 1.64 1.53 2bvfB1 LEU 399 HG 0.02 0.24 -0.00 -0.04 1.64 1.85 2bvfB1 LEU 399 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.82 2bvfB1 LEU 399 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 2bvfB1 LEU 400 H 0.02 0.47 -0.27 -0.55 8.37 8.04 2bvfB1 LEU 400 HA -0.00 0.03 0.37 -0.75 4.35 4.00 2bvfB1 LEU 400 HB2 -0.02 0.07 0.04 -0.04 1.64 1.69 2bvfB1 LEU 400 HB3 -0.00 0.08 0.13 -0.04 1.64 1.80 2bvfB1 LEU 400 HG -0.03 -0.02 -0.19 -0.04 1.64 1.36 2bvfB1 LEU 400 HD13 -0.07 0.02 -0.18 -0.04 0.93 0.66 2bvfB1 LEU 400 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 2bvfB1 ARG 401 H 0.00 0.50 -0.23 -0.55 8.46 8.18 2bvfB1 ARG 401 HA -0.00 0.05 0.42 -0.75 4.34 4.05 2bvfB1 ARG 401 HB2 0.00 0.13 0.15 -0.04 1.90 2.14 2bvfB1 ARG 401 HB3 0.00 -0.06 0.00 -0.04 1.80 1.70 2bvfB1 ARG 401 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.58 2bvfB1 ARG 401 HG3 -0.00 0.18 0.09 -0.04 1.67 1.89 2bvfB1 ARG 401 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2bvfB1 ARG 401 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.10 2bvfB1 ALA 402 H 0.01 0.40 -0.20 -0.55 8.40 8.06 2bvfB1 ALA 402 HA 0.01 0.04 0.55 -0.75 4.34 4.18 2bvfB1 ALA 402 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2bvfB1 GLY 403 H 0.01 0.29 -0.62 -0.55 8.43 7.57 2bvfB1 GLY 403 HA2 0.00 0.14 0.28 -0.51 4.01 3.93 2bvfB1 GLY 403 HA3 0.01 0.06 0.53 -0.51 4.01 4.10 2bvfB1 VAL 404 H 0.06 0.34 -0.08 -0.55 8.24 8.01 2bvfB1 VAL 404 HA 0.08 0.08 0.37 -0.75 4.13 3.90 2bvfB1 VAL 404 HB 0.40 -0.14 0.07 -0.04 2.12 2.41 2bvfB1 VAL 404 HG13 0.08 0.03 -0.25 -0.04 0.97 0.78 2bvfB1 VAL 404 HG23 0.18 0.06 -0.08 -0.04 0.95 1.07 2bvfB1 THR 405 H 0.04 0.25 -0.17 -0.55 8.28 7.86 2bvfB1 THR 405 HA -0.03 0.22 0.81 -0.75 4.39 4.63 2bvfB1 THR 405 HB -0.01 0.00 0.02 -0.04 4.32 4.28 2bvfB1 THR 405 HG23 0.16 -0.02 -0.26 -0.04 1.22 1.05 2bvfB1 THR 406 H -0.08 0.35 0.21 -0.55 8.28 8.21 2bvfB1 THR 406 HA -0.07 0.06 0.41 -0.75 4.39 4.03 2bvfB1 THR 406 HB -0.09 -0.17 0.05 -0.04 4.32 4.07 2bvfB1 THR 406 HG23 -0.08 0.07 -0.12 -0.04 1.22 1.05 2bvfB1 SER 407 H -0.08 0.13 0.18 -0.55 8.46 8.14 2bvfB1 SER 407 HA -0.17 0.10 0.55 -0.75 4.49 4.22 2bvfB1 SER 407 HB2 -0.08 -0.02 0.06 -0.04 3.95 3.87 2bvfB1 SER 407 HB3 -0.07 0.05 0.13 -0.04 3.93 4.00 2bvfB1 GLY 408 H -0.13 -0.02 -0.19 -0.55 8.43 7.54 2bvfB1 GLY 408 HA2 -0.14 0.04 0.58 -0.51 4.01 3.98 2bvfB1 GLY 408 HA3 -0.08 0.06 0.24 -0.51 4.01 3.71 2bvfB1 PHE 409 H 0.14 0.05 0.11 -0.55 8.34 8.08 2bvfB1 PHE 409 HA -0.01 0.20 0.73 -0.75 4.62 4.78 2bvfB1 PHE 409 HB2 -0.03 -0.04 0.03 -0.04 3.15 3.06 2bvfB1 PHE 409 HB3 -0.02 0.00 0.06 -0.04 3.06 3.07 2bvfB1 PHE 409 HD2 0.01 0.03 0.02 -0.04 7.28 7.30 2bvfB1 PHE 409 HE2 0.02 -0.04 -0.03 -0.04 7.38 7.29 2bvfB1 PHE 409 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.27 2bvfB1 GLY 410 H 0.14 0.55 0.05 -0.55 8.43 8.63 2bvfB1 GLY 410 HA2 -0.01 0.14 0.37 -0.51 4.01 4.01 2bvfB1 GLY 410 HA3 0.02 -0.02 0.13 -0.51 4.01 3.63 2bvfB1 LEU 411 H 0.03 0.14 0.06 -0.55 8.37 8.05 2bvfB1 LEU 411 HA -0.08 0.29 0.89 -0.75 4.35 4.70 2bvfB1 LEU 411 HB2 0.01 -0.08 0.05 -0.04 1.64 1.58 2bvfB1 LEU 411 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.59 2bvfB1 LEU 411 HG 0.02 -0.04 -0.26 -0.04 1.64 1.32 2bvfB1 LEU 411 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.95 2bvfB1 LEU 411 HD23 -0.03 0.08 -0.13 -0.04 0.89 0.77 2bvfB1 LEU 412 H -0.22 0.28 0.15 -0.55 8.37 8.04 2bvfB1 LEU 412 HA -0.26 0.08 0.45 -0.75 4.35 3.87 2bvfB1 LEU 412 HB2 -0.70 0.08 0.18 -0.04 1.64 1.16 2bvfB1 LEU 412 HB3 -1.63 0.00 0.06 -0.04 1.64 0.03 2bvfB1 LEU 412 HG -0.38 0.01 0.02 -0.04 1.64 1.25 2bvfB1 LEU 412 HD13 -0.54 0.03 0.05 -0.04 0.93 0.44 2bvfB1 LEU 412 HD23 -0.31 -0.00 -0.11 -0.04 0.89 0.43 2bvfB1 ASN 413 H -0.03 0.13 -0.06 -0.55 8.53 8.02 2bvfB1 ASN 413 HA 0.27 0.11 0.47 -0.75 4.76 4.85 2bvfB1 ASN 413 HB2 0.03 -0.07 0.07 -0.04 2.88 2.87 2bvfB1 ASN 413 HB3 0.08 -0.02 0.04 -0.04 2.79 2.85 2bvfB1 ASN 413 HD21 0.02 0.27 -0.01 -0.04 7.03 7.27 2bvfB1 ASN 413 HD22 -0.00 -0.18 0.02 -0.04 7.74 7.53 2bvfB1 ASN 414 H 0.06 0.29 -0.67 -0.55 8.53 7.67 2bvfB1 ASN 414 HA 0.11 0.14 0.65 -0.75 4.76 4.91 2bvfB1 ASN 414 HB2 0.04 0.07 0.05 -0.04 2.88 3.00 2bvfB1 ASN 414 HB3 0.03 -0.04 0.09 -0.04 2.79 2.82 2bvfB1 ASN 414 HD21 -0.03 -0.00 -0.07 -0.04 7.03 6.88 2bvfB1 ASN 414 HD22 -0.03 -0.00 -0.06 -0.04 7.74 7.61 2bvfB1 ASN 415 H 0.19 0.56 -0.21 -0.55 8.53 8.52 2bvfB1 ASN 415 HA 0.24 0.25 0.93 -0.75 4.76 5.42 2bvfB1 ASN 415 HB2 -0.03 0.08 0.15 -0.04 2.88 3.03 2bvfB1 ASN 415 HB3 -0.06 -0.09 -0.06 -0.04 2.79 2.54 2bvfB1 ASN 415 HD21 0.18 0.19 0.08 -0.04 7.03 7.45 2bvfB1 ASN 415 HD22 0.03 0.27 -0.11 -0.04 7.74 7.89 2bvfB1 SER 416 H 0.17 0.65 0.33 -0.55 8.46 9.06 2bvfB1 SER 416 HA -0.03 0.13 0.66 -0.75 4.49 4.49 2bvfB1 SER 416 HB2 -0.17 0.17 0.09 -0.04 3.95 3.99 2bvfB1 SER 416 HB3 -0.37 -0.01 0.02 -0.04 3.93 3.53 2bvfB1 GLU 417 H 0.01 0.10 -0.14 -0.55 8.60 8.03 2bvfB1 GLU 417 HA 0.00 0.28 0.85 -0.75 4.29 4.67 2bvfB1 GLU 417 HB2 -0.02 -0.03 0.21 -0.04 2.09 2.21 2bvfB1 GLU 417 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 2bvfB1 GLU 417 HG2 0.03 -0.00 -0.46 -0.04 2.34 1.87 2bvfB1 GLU 417 HG3 0.06 -0.01 -0.04 -0.04 2.34 2.30 2bvfB1 VAL 418 H 0.02 0.21 -0.20 -0.55 8.24 7.72 2bvfB1 VAL 418 HA -0.10 -0.01 0.48 -0.75 4.13 3.75 2bvfB1 VAL 418 HB 0.25 0.02 0.09 -0.04 2.12 2.44 2bvfB1 VAL 418 HG13 0.12 -0.02 -0.09 -0.04 0.97 0.94 2bvfB1 VAL 418 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 2bvfB1 THR 419 H -0.08 0.08 0.27 -0.55 8.28 8.00 2bvfB1 THR 419 HA 0.04 0.27 0.86 -0.75 4.39 4.81 2bvfB1 THR 419 HB 0.01 -0.04 0.17 -0.04 4.32 4.42 2bvfB1 THR 419 HG23 -0.02 0.10 -0.03 -0.04 1.22 1.23 2bvfB1 ALA 420 H 0.05 0.23 0.17 -0.55 8.40 8.30 2bvfB1 ALA 420 HA 0.09 0.16 0.53 -0.75 4.34 4.36 2bvfB1 ALA 420 HB3 0.04 0.03 0.11 -0.04 1.41 1.56 2bvfB1 GLU 421 H 0.02 0.11 -0.09 -0.55 8.60 8.10 2bvfB1 GLU 421 HA -0.01 0.10 0.39 -0.75 4.29 4.02 2bvfB1 GLU 421 HB2 0.05 0.02 0.00 -0.04 2.09 2.11 2bvfB1 GLU 421 HB3 0.03 0.06 0.05 -0.04 1.99 2.09 2bvfB1 GLU 421 HG2 0.03 0.07 0.03 -0.04 2.34 2.43 2bvfB1 GLU 421 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2bvfB1 MET 422 H -0.01 0.03 -0.30 -0.55 8.47 7.64 2bvfB1 MET 422 HA 0.06 0.07 0.40 -0.75 4.52 4.30 2bvfB1 MET 422 HB2 -0.27 -0.01 0.15 -0.04 2.15 1.98 2bvfB1 MET 422 HB3 -0.14 0.03 0.19 -0.04 2.03 2.07 2bvfB1 MET 422 HG2 -0.15 0.02 -0.12 -0.04 2.63 2.34 2bvfB1 MET 422 HG3 -0.53 0.02 0.04 -0.04 2.56 2.04 2bvfB1 MET 422 HE3 -1.07 -0.00 0.01 -0.04 2.10 1.01 2bvfB1 VAL 423 H 0.04 0.48 -0.07 -0.55 8.24 8.14 2bvfB1 VAL 423 HA 0.04 -0.01 0.39 -0.75 4.13 3.79 2bvfB1 VAL 423 HB 0.21 0.10 0.15 -0.04 2.12 2.54 2bvfB1 VAL 423 HG13 0.49 0.05 -0.26 -0.04 0.97 1.21 2bvfB1 VAL 423 HG23 0.15 -0.01 -0.03 -0.04 0.95 1.02 2bvfB1 ALA 424 H 0.04 0.54 -0.09 -0.55 8.40 8.35 2bvfB1 ALA 424 HA -0.07 0.02 0.29 -0.75 4.34 3.82 2bvfB1 ALA 424 HB3 -0.28 0.00 0.08 -0.04 1.41 1.17 2bvfB1 GLU 425 H 0.03 0.55 -0.17 -0.55 8.60 8.46 2bvfB1 GLU 425 HA 0.04 -0.02 0.37 -0.75 4.29 3.93 2bvfB1 GLU 425 HB2 0.05 -0.04 0.10 -0.04 2.09 2.16 2bvfB1 GLU 425 HB3 0.09 0.07 0.18 -0.04 1.99 2.29 2bvfB1 GLU 425 HG2 0.04 0.06 -0.10 -0.04 2.34 2.30 2bvfB1 GLU 425 HG3 0.04 -0.05 0.02 -0.04 2.34 2.31 2bvfB1 VAL 426 H 0.03 0.56 -0.07 -0.55 8.24 8.21 2bvfB1 VAL 426 HA -0.01 0.08 0.43 -0.75 4.13 3.88 2bvfB1 VAL 426 HB -0.19 0.04 0.14 -0.04 2.12 2.06 2bvfB1 VAL 426 HG13 -0.25 -0.02 -0.08 -0.04 0.97 0.59 2bvfB1 VAL 426 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 2bvfB1 TYR 427 H 0.07 0.49 -0.00 -0.55 8.29 8.29 2bvfB1 TYR 427 HA 0.07 0.10 0.53 -0.75 4.56 4.51 2bvfB1 TYR 427 HB2 0.24 0.06 0.07 -0.04 3.06 3.39 2bvfB1 TYR 427 HB3 0.17 -0.09 -0.08 -0.04 2.98 2.94 2bvfB1 TYR 427 HD2 0.11 0.19 -0.03 -0.04 7.15 7.38 2bvfB1 TYR 427 HE2 0.02 -0.04 -0.20 -0.04 6.85 6.59 2bvfB1 LYS 428 H 0.17 0.29 -0.41 -0.55 8.42 7.91 2bvfB1 LYS 428 HA 0.09 0.10 0.37 -0.75 4.32 4.13 2bvfB1 LYS 428 HB2 0.14 0.22 0.50 -0.04 1.87 2.69 2bvfB1 LYS 428 HB3 0.09 -0.17 0.17 -0.04 1.79 1.84 2bvfB1 LYS 428 HG2 0.05 -0.03 0.05 -0.04 1.46 1.49 2bvfB1 LYS 428 HG3 0.07 0.21 -0.35 -0.04 1.46 1.36 2bvfB1 LYS 428 HD2 0.08 0.06 0.03 -0.04 1.69 1.82 2bvfB1 LYS 428 HD3 0.05 -0.12 0.05 -0.04 1.68 1.61 2bvfB1 LYS 428 HE2 0.02 -0.08 0.03 -0.04 2.99 2.92 2bvfB1 LYS 428 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 2bvfB1 PRO 429 HA 0.11 0.09 0.31 -0.51 4.44 4.43 2bvfB1 PRO 429 HB2 0.06 0.00 0.09 -0.04 2.28 2.39 2bvfB1 PRO 429 HB3 0.04 0.03 0.08 -0.04 2.02 2.14 2bvfB1 PRO 429 HG2 0.03 0.05 0.10 -0.04 2.03 2.16 2bvfB1 PRO 429 HG3 0.03 0.06 0.08 -0.04 2.03 2.15 2bvfB1 PRO 429 HD2 0.06 0.07 0.21 -0.04 3.68 3.98 2bvfB1 PRO 429 HD3 0.06 0.20 0.25 -0.04 3.65 4.11 2bvfB1 GLU 430 H 0.09 0.16 -0.07 -0.55 8.60 8.24 2bvfB1 GLU 430 HA 0.08 0.05 0.38 -0.75 4.29 4.05 2bvfB1 GLU 430 HB2 0.08 0.05 0.06 -0.04 2.09 2.24 2bvfB1 GLU 430 HB3 0.04 0.03 0.02 -0.04 1.99 2.05 2bvfB1 GLU 430 HG2 0.03 0.04 0.03 -0.04 2.34 2.39 2bvfB1 GLU 430 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 2bvfB1 VAL 431 H 0.18 0.16 -0.28 -0.55 8.24 7.74 2bvfB1 VAL 431 HA 0.31 0.03 0.46 -0.75 4.13 4.17 2bvfB1 VAL 431 HB 0.28 0.32 -0.02 -0.04 2.12 2.65 2bvfB1 VAL 431 HG13 0.31 0.02 -0.07 -0.04 0.97 1.19 2bvfB1 VAL 431 HG23 0.26 -0.02 0.03 -0.04 0.95 1.18 2bvfB1 TYR 432 H 0.30 0.75 -0.14 -0.55 8.29 8.64 2bvfB1 TYR 432 HA 0.04 0.02 0.37 -0.75 4.56 4.24 2bvfB1 TYR 432 HB2 0.14 0.15 0.02 -0.04 3.06 3.33 2bvfB1 TYR 432 HB3 0.09 0.02 0.06 -0.04 2.98 3.11 2bvfB1 TYR 432 HD2 0.11 0.05 -0.22 -0.04 7.15 7.06 2bvfB1 TYR 432 HE2 0.07 0.06 -0.04 -0.04 6.85 6.91 2bvfB1 SER 433 H 0.22 0.61 -0.16 -0.55 8.46 8.58 2bvfB1 SER 433 HA 0.15 0.02 0.42 -0.75 4.49 4.33 2bvfB1 SER 433 HB2 0.09 0.14 0.15 -0.04 3.95 4.28 2bvfB1 SER 433 HB3 0.07 -0.06 -0.03 -0.04 3.93 3.86 2bvfB1 ARG 434 H 0.11 0.48 -0.16 -0.55 8.46 8.33 2bvfB1 ARG 434 HA 0.00 -0.02 0.49 -0.75 4.34 4.06 2bvfB1 ARG 434 HB2 -0.07 0.08 0.16 -0.04 1.90 2.03 2bvfB1 ARG 434 HB3 0.19 0.14 0.13 -0.04 1.80 2.21 2bvfB1 ARG 434 HG2 -0.48 -0.02 -0.09 -0.04 1.67 1.04 2bvfB1 ARG 434 HG3 -0.28 -0.07 0.05 -0.04 1.67 1.32 2bvfB1 ARG 434 HD2 -0.52 -0.03 -0.01 -0.04 3.22 2.61 2bvfB1 ARG 434 HD3 -1.25 0.07 -0.02 -0.04 3.22 1.98 2bvfB1 LEU 435 H 0.21 0.74 -0.09 -0.55 8.37 8.68 2bvfB1 LEU 435 HA 0.23 -0.01 0.53 -0.75 4.35 4.34 2bvfB1 LEU 435 HB2 -0.20 0.13 0.13 -0.04 1.64 1.65 2bvfB1 LEU 435 HB3 -0.10 -0.06 -0.03 -0.04 1.64 1.41 2bvfB1 LEU 435 HG 0.06 0.12 -0.00 -0.04 1.64 1.77 2bvfB1 LEU 435 HD13 -0.70 -0.01 -0.13 -0.04 0.93 0.05 2bvfB1 LEU 435 HD23 -0.29 -0.02 -0.03 -0.04 0.89 0.51 2bvfB1 ALA 436 H -0.03 0.56 -0.22 -0.55 8.40 8.16 2bvfB1 ALA 436 HA -0.02 0.02 0.31 -0.75 4.34 3.90 2bvfB1 ALA 436 HB3 0.01 0.05 0.08 -0.04 1.41 1.50 2bvfB1 ALA 437 H 0.05 0.42 -0.25 -0.55 8.40 8.08 2bvfB1 ALA 437 HA 0.03 0.05 0.53 -0.75 4.34 4.19 2bvfB1 ALA 437 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 2bvfB1 VAL 438 H 0.07 0.46 -0.16 -0.55 8.24 8.07 2bvfB1 VAL 438 HA 0.07 -0.04 0.39 -0.75 4.13 3.79 2bvfB1 VAL 438 HB -0.17 0.19 0.10 -0.04 2.12 2.20 2bvfB1 VAL 438 HG13 -0.56 -0.04 -0.11 -0.04 0.97 0.23 2bvfB1 VAL 438 HG23 0.09 0.08 -0.01 -0.04 0.95 1.06 2bvfB1 LYS 439 H 0.20 0.60 -0.26 -0.55 8.42 8.40 2bvfB1 LYS 439 HA 0.47 -0.03 0.36 -0.75 4.32 4.37 2bvfB1 LYS 439 HB2 0.22 0.05 0.02 -0.04 1.87 2.12 2bvfB1 LYS 439 HB3 0.10 0.19 0.08 -0.04 1.79 2.12 2bvfB1 LYS 439 HG2 0.04 0.05 -0.13 -0.04 1.46 1.37 2bvfB1 LYS 439 HG3 0.10 -0.01 -0.15 -0.04 1.46 1.35 2bvfB1 LYS 439 HD2 0.06 -0.05 0.06 -0.04 1.69 1.73 2bvfB1 LYS 439 HD3 -0.09 -0.06 0.05 -0.04 1.68 1.54 2bvfB1 LYS 439 HE2 -0.02 0.15 0.14 -0.04 2.99 3.22 2bvfB1 LYS 439 HE3 0.03 -0.04 0.17 -0.04 2.99 3.11 2bvfB1 ARG 440 H 0.08 0.56 -0.19 -0.55 8.46 8.36 2bvfB1 ARG 440 HA 0.05 -0.01 0.37 -0.75 4.34 4.00 2bvfB1 ARG 440 HB2 0.02 0.10 0.18 -0.04 1.90 2.16 2bvfB1 ARG 440 HB3 0.01 -0.10 0.05 -0.04 1.80 1.73 2bvfB1 ARG 440 HG2 0.03 -0.10 0.05 -0.04 1.67 1.62 2bvfB1 ARG 440 HG3 0.04 0.30 0.18 -0.04 1.67 2.16 2bvfB1 ARG 440 HD2 0.02 -0.11 0.02 -0.04 3.22 3.10 2bvfB1 ARG 440 HD3 0.03 0.07 0.02 -0.04 3.22 3.31 2bvfB1 GLU 441 H 0.03 0.34 -0.45 -0.55 8.60 7.97 2bvfB1 GLU 441 HA -0.13 0.04 0.49 -0.75 4.29 3.94 2bvfB1 GLU 441 HB2 -0.14 -0.04 0.06 -0.04 2.09 1.93 2bvfB1 GLU 441 HB3 -0.15 0.10 0.15 -0.04 1.99 2.04 2bvfB1 GLU 441 HG2 -1.56 -0.01 -0.17 -0.04 2.34 0.56 2bvfB1 GLU 441 HG3 -0.49 -0.02 0.05 -0.04 2.34 1.84 2bvfB1 TYR 442 H 0.17 0.39 -0.06 -0.55 8.29 8.24 2bvfB1 TYR 442 HA 0.07 0.12 0.93 -0.75 4.56 4.93 2bvfB1 TYR 442 HB2 0.18 0.09 0.08 -0.04 3.06 3.36 2bvfB1 TYR 442 HB3 0.14 0.03 0.10 -0.04 2.98 3.21 2bvfB1 TYR 442 HD2 -0.04 0.13 0.03 -0.04 7.15 7.23 2bvfB1 TYR 442 HE2 -0.04 -0.06 -0.03 -0.04 6.85 6.68 2bvfB1 ASP 443 H 0.23 0.70 0.10 -0.55 8.40 8.88 2bvfB1 ASP 443 HA 0.15 0.02 0.81 -0.75 4.63 4.84 2bvfB1 ASP 443 HB2 0.30 0.04 -0.04 -0.04 2.71 2.98 2bvfB1 ASP 443 HB3 0.18 0.15 0.26 -0.04 2.70 3.26 2bvfB1 PRO 444 HA 0.04 0.09 0.35 -0.51 4.44 4.42 2bvfB1 PRO 444 HB2 0.01 -0.04 -0.04 -0.04 2.28 2.17 2bvfB1 PRO 444 HB3 0.01 0.28 0.16 -0.04 2.02 2.43 2bvfB1 PRO 444 HG2 0.02 -0.08 0.01 -0.04 2.03 1.93 2bvfB1 PRO 444 HG3 0.01 0.06 -0.00 -0.04 2.03 2.06 2bvfB1 PRO 444 HD2 0.07 0.06 -0.14 -0.04 3.68 3.62 2bvfB1 PRO 444 HD3 0.05 0.23 -0.38 -0.04 3.65 3.50 2bvfB1 GLU 445 H 0.01 0.05 -0.30 -0.55 8.60 7.82 2bvfB1 GLU 445 HA -0.00 0.20 0.67 -0.75 4.29 4.41 2bvfB1 GLU 445 HB2 -0.03 -0.05 -0.03 -0.04 2.09 1.94 2bvfB1 GLU 445 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 2bvfB1 GLU 445 HG2 -0.00 -0.04 -0.09 -0.04 2.34 2.16 2bvfB1 GLU 445 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 2bvfB1 ASN 446 H 0.01 0.46 -0.42 -0.55 8.53 8.04 2bvfB1 ASN 446 HA -0.00 0.11 0.30 -0.75 4.76 4.41 2bvfB1 ASN 446 HB2 -0.00 0.02 -0.14 -0.04 2.88 2.72 2bvfB1 ASN 446 HB3 -0.03 0.10 -0.00 -0.04 2.79 2.82 2bvfB1 ASN 446 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.84 2bvfB1 ASN 446 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.64 2bvfB1 ARG 447 H -0.09 0.01 -0.15 -0.55 8.46 7.68 2bvfB1 ARG 447 HA -0.17 0.19 0.55 -0.75 4.34 4.16 2bvfB1 ARG 447 HB2 -0.42 -0.06 0.02 -0.04 1.90 1.39 2bvfB1 ARG 447 HB3 -0.38 0.03 0.07 -0.04 1.80 1.47 2bvfB1 ARG 447 HG2 -0.10 -0.12 -0.23 -0.04 1.67 1.18 2bvfB1 ARG 447 HG3 -0.13 0.01 -0.04 -0.04 1.67 1.46 2bvfB1 ARG 447 HD2 -0.11 0.02 -0.03 -0.04 3.22 3.05 2bvfB1 ARG 447 HD3 -0.11 0.08 -0.09 -0.04 3.22 3.06 2bvfB1 PHE 448 H -0.03 0.11 -0.26 -0.55 8.34 7.61 2bvfB1 PHE 448 HA -0.08 0.18 0.84 -0.75 4.62 4.81 2bvfB1 PHE 448 HB2 -0.12 0.11 0.11 -0.04 3.15 3.20 2bvfB1 PHE 448 HB3 -0.13 0.13 0.01 -0.04 3.06 3.02 2bvfB1 PHE 448 HD2 -0.03 0.06 -0.13 -0.04 7.28 7.13 2bvfB1 PHE 448 HE2 0.01 -0.11 -0.17 -0.04 7.38 7.08 2bvfB1 PHE 448 HZ 0.02 0.03 -0.29 -0.04 7.32 7.04 2bvfB1 ARG 449 H -0.14 0.22 -0.07 -0.55 8.46 7.92 2bvfB1 ARG 449 HA -0.12 0.21 0.87 -0.75 4.34 4.55 2bvfB1 ARG 449 HB2 -0.14 -0.07 0.12 -0.04 1.90 1.76 2bvfB1 ARG 449 HB3 -0.10 0.08 -0.14 -0.04 1.80 1.60 2bvfB1 ARG 449 HG2 -0.16 0.21 -0.13 -0.04 1.67 1.55 2bvfB1 ARG 449 HG3 -0.38 -0.02 -0.10 -0.04 1.67 1.13 2bvfB1 ARG 449 HD2 -0.11 -0.08 -0.01 -0.04 3.22 2.97 2bvfB1 ARG 449 HD3 -0.09 0.09 0.00 -0.04 3.22 3.18 2bvfB1 HIS 450 H -0.10 0.17 -0.01 -0.55 8.41 7.93 2bvfB1 HIS 450 HA -0.06 0.14 0.83 -0.75 4.63 4.79 2bvfB1 HIS 450 HB2 -0.00 0.03 0.32 -0.04 3.26 3.57 2bvfB1 HIS 450 HB3 0.10 0.03 0.26 -0.04 3.20 3.55 2bvfB1 HIS 450 HD2 0.02 0.15 -0.26 -0.04 6.97 6.83 2bvfB1 HIS 450 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 2bvfB1 ASN 451 H -0.51 0.61 -0.15 -0.55 8.53 7.94 2bvfB1 ASN 451 HA -1.29 0.00 0.33 -0.75 4.76 3.05 2bvfB1 ASN 451 HB2 -0.41 -0.08 -0.08 -0.04 2.88 2.26 2bvfB1 ASN 451 HB3 -0.37 0.12 -0.17 -0.04 2.79 2.32 2bvfB1 ASN 451 HD21 -0.11 0.45 -0.68 -0.04 7.03 6.65 2bvfB1 ASN 451 HD22 -0.17 0.03 -0.57 -0.04 7.74 6.99 2bvfB1 TYR 452 H -0.52 0.16 -0.01 -0.55 8.29 7.37 2bvfB1 TYR 452 HA 0.04 0.03 0.54 -0.75 4.56 4.41 2bvfB1 TYR 452 HB2 0.10 0.06 0.20 -0.04 3.06 3.38 2bvfB1 TYR 452 HB3 0.14 0.02 0.07 -0.04 2.98 3.17 2bvfB1 TYR 452 HD2 0.13 0.10 -0.01 -0.04 7.15 7.32 2bvfB1 TYR 452 HE2 0.15 0.05 -0.01 -0.04 6.85 6.99 2bvfB1 ASN 453 H 0.10 0.14 0.11 -0.55 8.53 8.33 2bvfB1 ASN 453 HA -0.07 0.06 -0.09 -0.75 4.76 3.90 2bvfB1 ASN 453 HB2 -0.05 0.18 0.04 -0.04 2.88 3.00 2bvfB1 ASN 453 HB3 0.04 -0.10 0.05 -0.04 2.79 2.73 2bvfB1 ASN 453 HD21 -0.07 0.07 -0.01 -0.04 7.03 6.98 2bvfB1 ASN 453 HD22 -0.11 -0.03 0.01 -0.04 7.74 7.58 2bvfB1 ILE 454 H -0.12 0.21 0.11 -0.55 8.25 7.90 2bvfB1 ILE 454 HA -0.11 0.09 0.84 -0.75 4.18 4.25 2bvfB1 ILE 454 HB -0.19 0.00 0.07 -0.04 1.89 1.74 2bvfB1 ILE 454 HG12 -0.25 0.04 -0.01 -0.04 1.49 1.24 2bvfB1 ILE 454 HG13 -0.31 -0.00 -0.05 -0.04 1.21 0.81 2bvfB1 ILE 454 HG23 -0.46 0.01 -0.35 -0.04 0.93 0.08 2bvfB1 ILE 454 HD13 -0.46 0.02 -0.15 -0.04 0.88 0.25 2bvfB1 ASP 455 H 0.23 0.12 0.01 -0.55 8.40 8.20 2bvfB1 ASP 455 HA 0.05 0.14 0.49 -0.75 4.63 4.55 2bvfB1 ASP 455 HB2 0.15 -0.01 0.07 -0.04 2.71 2.88 2bvfB1 ASP 455 HB3 0.22 -0.02 0.08 -0.04 2.70 2.93 2bvfB1 PRO 456 HA 0.04 0.12 0.47 -0.51 4.44 4.57 2bvfB1 PRO 456 HB2 0.04 -0.00 -0.03 -0.04 2.28 2.24 2bvfB1 PRO 456 HB3 0.05 0.03 -0.08 -0.04 2.02 1.98 2bvfB1 PRO 456 HG2 0.03 -0.01 0.05 -0.04 2.03 2.05 2bvfB1 PRO 456 HG3 0.03 0.12 -0.01 -0.04 2.03 2.12 2bvfB1 PRO 456 HD2 0.03 0.01 0.21 -0.04 3.68 3.89 2bvfB1 PRO 456 HD3 0.02 0.25 0.22 -0.04 3.65 4.10 2bvfB1 GLU 457 H 0.05 0.16 -0.30 -0.55 8.60 7.96 2bvfB1 GLU 457 HA 0.07 0.00 -0.03 -0.75 4.29 3.58 2bvfB1 GLU 457 HB2 0.06 0.62 0.49 -0.04 2.09 3.23 2bvfB1 GLU 457 HB3 0.05 -0.06 0.12 -0.04 1.99 2.06 2bvfB1 GLU 457 HG2 0.07 -0.03 -0.02 -0.04 2.34 2.32 2bvfB1 GLU 457 HG3 0.07 -0.07 -0.04 -0.04 2.34 2.26