============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 3 0.840 -5.123 97.539 47.659 -99.200 -91.000 PHE 10 1.000 -6.756 87.740 45.707 -99.200 -91.000 PHE 38 1.000 1.664 116.905 36.807 -99.200 -91.000 HIS 46 0.900 -0.744 130.397 39.058 -99.200 -91.000 PHE 50 1.000 -2.561 121.265 38.325 -99.200 -91.000 TYR 53 0.840 -2.247 110.021 43.437 -99.200 -91.000 HIS 57 0.900 -2.727 93.896 41.727 -99.200 -91.000 TYR 70 0.840 -6.236 114.763 33.082 -99.200 -91.000 HIS 71 0.900 -13.538 113.451 40.539 -99.200 -91.000 PHE 84 1.000 -7.127 93.400 44.068 -99.200 -91.000 TRP 85 1.040 -12.035 96.670 41.562 -99.200 -91.000 TRP6 85 1.020 -12.587 94.634 42.626 -99.200 -91.000 TRP 88 1.040 -8.395 90.882 40.422 -99.200 -91.000 TRP6 88 1.020 -6.605 89.350 40.569 -99.200 -91.000 PHE 97 1.000 -3.608 94.670 26.623 -99.200 -91.000 PHE 123 1.000 -0.285 111.738 34.769 -99.200 -91.000 PHE 124 1.000 1.317 109.078 28.597 -99.200 -91.000 TYR 134 0.840 6.209 95.885 22.593 -99.200 -91.000 TRP 151 1.040 -3.439 117.391 23.392 -99.200 -91.000 TRP6 151 1.020 -5.092 118.226 24.860 -99.200 -91.000 TYR 152 0.840 -2.240 111.358 28.617 -99.200 -91.000 TYR 156 0.840 6.340 106.487 24.976 -99.200 -91.000 HIS 162 0.900 10.236 105.195 17.980 -99.200 -91.000 PHE 214 1.000 -31.248 105.780 26.436 -99.200 -91.000 PHE 220 1.000 -23.054 103.134 21.132 -99.200 -91.000 TYR 244 0.840 -43.828 99.421 31.694 -99.200 -91.000 PHE 249 1.000 -40.170 103.617 26.252 -99.200 -91.000 TYR 257 0.840 -37.693 113.392 24.125 -99.200 -91.000 HIS 261 0.900 -36.282 116.837 23.079 -99.200 -91.000 TYR 267 0.840 -40.014 108.910 23.273 -99.200 -91.000 HIS 296 0.900 -30.698 100.080 47.733 -99.200 -91.000 TYR 346 0.840 -5.715 91.738 22.534 -99.200 -91.000 PHE 347 1.000 -10.450 92.571 19.652 -99.200 -91.000 TRP 349 1.040 -0.444 97.293 22.632 -99.200 -91.000 TRP6 349 1.020 0.092 95.049 23.142 -99.200 -91.000 PHE 356 1.000 -3.814 95.612 7.015 -99.200 -91.000 PHE 357 1.000 -4.374 101.362 12.120 -99.200 -91.000 TRP 358 1.040 -7.555 93.961 12.667 -99.200 -91.000 TRP6 358 1.020 -8.014 93.057 14.803 -99.200 -91.000 PHE 375 1.000 -22.562 84.102 29.973 -99.200 -91.000 TYR 385 0.840 -13.832 76.362 42.317 -99.200 -91.000 TYR 394 0.840 -14.184 89.413 41.501 -99.200 -91.000 TYR 403 0.840 -0.078 77.400 33.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b3bB1 SER 4 HA 0.00 -0.01 0.20 -0.75 4.49 3.93 1b3bB1 SER 4 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 1b3bB1 SER 4 HB3 0.00 0.14 0.06 -0.04 3.93 4.09 1b3bB1 LEU 5 H 0.02 0.11 0.07 -0.55 8.37 8.02 1b3bB1 LEU 5 HA 0.03 0.13 0.39 -0.75 4.35 4.15 1b3bB1 LEU 5 HB2 0.03 0.00 0.09 -0.04 1.64 1.72 1b3bB1 LEU 5 HB3 0.04 -0.02 -0.10 -0.04 1.64 1.52 1b3bB1 LEU 5 HG 0.11 0.04 -0.06 -0.04 1.64 1.68 1b3bB1 LEU 5 HD13 0.09 0.01 0.04 -0.04 0.93 1.04 1b3bB1 LEU 5 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 1b3bB1 TYR 6 H 0.08 0.02 -0.19 -0.55 8.29 7.65 1b3bB1 TYR 6 HA -0.25 0.11 0.48 -0.75 4.56 4.15 1b3bB1 TYR 6 HB2 -0.13 0.03 0.11 -0.04 3.06 3.02 1b3bB1 TYR 6 HB3 -0.12 -0.05 0.05 -0.04 2.98 2.82 1b3bB1 TYR 6 HD2 -0.25 -0.06 -0.08 -0.04 7.15 6.72 1b3bB1 TYR 6 HE2 -0.20 0.07 -0.08 -0.04 6.85 6.60 1b3bB1 GLU 7 H -0.08 0.06 -0.20 -0.55 8.60 7.84 1b3bB1 GLU 7 HA -0.41 0.09 0.37 -0.75 4.29 3.59 1b3bB1 GLU 7 HB2 -0.08 0.19 0.10 -0.04 2.09 2.26 1b3bB1 GLU 7 HB3 -0.11 0.03 -0.02 -0.04 1.99 1.84 1b3bB1 GLU 7 HG2 -0.11 0.04 0.02 -0.04 2.34 2.26 1b3bB1 GLU 7 HG3 -0.05 -0.12 0.03 -0.04 2.34 2.15 1b3bB1 MET 8 H -0.10 0.49 -0.33 -0.55 8.47 7.98 1b3bB1 MET 8 HA -0.07 0.02 0.39 -0.75 4.52 4.11 1b3bB1 MET 8 HB2 0.01 0.15 0.13 -0.04 2.15 2.40 1b3bB1 MET 8 HB3 0.04 -0.07 0.01 -0.04 2.03 1.96 1b3bB1 MET 8 HG2 -0.01 -0.04 0.01 -0.04 2.63 2.54 1b3bB1 MET 8 HG3 -0.02 0.47 0.04 -0.04 2.56 3.01 1b3bB1 MET 8 HE3 0.04 -0.01 -0.00 -0.04 2.10 2.08 1b3bB1 ALA 9 H -0.22 0.36 -0.20 -0.55 8.40 7.79 1b3bB1 ALA 9 HA -0.06 -0.04 0.40 -0.75 4.34 3.89 1b3bB1 ALA 9 HB3 -0.93 0.04 0.13 -0.04 1.41 0.61 1b3bB1 VAL 10 H -0.66 0.46 -0.23 -0.55 8.24 7.26 1b3bB1 VAL 10 HA -0.53 0.08 0.37 -0.75 4.13 3.29 1b3bB1 VAL 10 HB -0.38 0.14 0.16 -0.04 2.12 2.00 1b3bB1 VAL 10 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 1b3bB1 VAL 10 HG23 -1.04 0.08 -0.04 -0.04 0.95 -0.08 1b3bB1 GLU 11 H -0.19 0.56 -0.14 -0.55 8.60 8.29 1b3bB1 GLU 11 HA -0.08 0.00 0.37 -0.75 4.29 3.83 1b3bB1 GLU 11 HB2 -0.09 0.09 0.20 -0.04 2.09 2.26 1b3bB1 GLU 11 HB3 -0.05 0.00 0.11 -0.04 1.99 2.00 1b3bB1 GLU 11 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.22 1b3bB1 GLU 11 HG3 -0.06 0.00 0.03 -0.04 2.34 2.27 1b3bB1 GLN 12 H -0.04 0.48 -0.10 -0.55 8.47 8.26 1b3bB1 GLN 12 HA -0.09 -0.04 0.38 -0.75 4.36 3.86 1b3bB1 GLN 12 HB2 0.16 0.19 0.18 -0.04 2.15 2.63 1b3bB1 GLN 12 HB3 -0.13 -0.01 -0.03 -0.04 2.02 1.81 1b3bB1 GLN 12 HG2 -0.02 -0.05 0.07 -0.04 2.40 2.36 1b3bB1 GLN 12 HG3 0.13 0.01 0.05 -0.04 2.39 2.54 1b3bB1 GLN 12 HE21 -0.01 -0.07 0.01 -0.04 6.97 6.86 1b3bB1 GLN 12 HE22 0.12 0.00 0.01 -0.04 7.69 7.77 1b3bB1 PHE 13 H 0.04 0.41 -0.41 -0.55 8.34 7.83 1b3bB1 PHE 13 HA -0.28 -0.01 0.48 -0.75 4.62 4.07 1b3bB1 PHE 13 HB2 0.14 -0.02 0.08 -0.04 3.15 3.32 1b3bB1 PHE 13 HB3 0.01 0.19 0.21 -0.04 3.06 3.43 1b3bB1 PHE 13 HD2 -0.34 -0.01 -0.04 -0.04 7.28 6.85 1b3bB1 PHE 13 HE2 -0.13 -0.01 -0.09 -0.04 7.38 7.11 1b3bB1 PHE 13 HZ 0.05 -0.02 -0.07 -0.04 7.32 7.25 1b3bB1 ASN 14 H -0.06 0.56 0.01 -0.55 8.53 8.49 1b3bB1 ASN 14 HA -0.42 0.03 0.40 -0.75 4.76 4.01 1b3bB1 ASN 14 HB2 -0.09 0.12 0.16 -0.04 2.88 3.03 1b3bB1 ASN 14 HB3 -0.11 -0.05 0.01 -0.04 2.79 2.60 1b3bB1 ASN 14 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.87 1b3bB1 ASN 14 HD22 -0.04 -0.04 -0.06 -0.04 7.74 7.56 1b3bB1 ARG 15 H -0.17 0.42 -0.32 -0.55 8.46 7.84 1b3bB1 ARG 15 HA -0.11 0.02 0.36 -0.75 4.34 3.86 1b3bB1 ARG 15 HB2 -0.12 0.07 0.16 -0.04 1.90 1.97 1b3bB1 ARG 15 HB3 -0.14 0.02 0.10 -0.04 1.80 1.74 1b3bB1 ARG 15 HG2 -0.07 0.01 -0.00 -0.04 1.67 1.56 1b3bB1 ARG 15 HG3 -0.07 -0.01 0.03 -0.04 1.67 1.58 1b3bB1 ARG 15 HD2 -0.07 -0.02 0.02 -0.04 3.22 3.11 1b3bB1 ARG 15 HD3 -0.04 -0.03 0.00 -0.04 3.22 3.11 1b3bB1 ALA 16 H -0.25 0.35 -0.10 -0.55 8.40 7.86 1b3bB1 ALA 16 HA -0.17 0.02 0.46 -0.75 4.34 3.90 1b3bB1 ALA 16 HB3 -0.19 0.02 0.04 -0.04 1.41 1.24 1b3bB1 ALA 17 H -0.46 0.46 -0.21 -0.55 8.40 7.63 1b3bB1 ALA 17 HA -0.28 0.01 0.44 -0.75 4.34 3.75 1b3bB1 ALA 17 HB3 -0.64 0.00 0.07 -0.04 1.41 0.80 1b3bB1 SER 18 H -0.18 0.42 -0.31 -0.55 8.46 7.85 1b3bB1 SER 18 HA -0.07 0.06 0.56 -0.75 4.49 4.29 1b3bB1 SER 18 HB2 -0.08 0.10 0.10 -0.04 3.95 4.03 1b3bB1 SER 18 HB3 -0.05 -0.09 0.06 -0.04 3.93 3.81 1b3bB1 LEU 19 H -0.11 0.17 -0.26 -0.55 8.37 7.63 1b3bB1 LEU 19 HA 0.02 0.02 0.45 -0.75 4.35 4.08 1b3bB1 LEU 19 HB2 -0.13 0.11 0.21 -0.04 1.64 1.78 1b3bB1 LEU 19 HB3 -0.07 -0.03 -0.02 -0.04 1.64 1.48 1b3bB1 LEU 19 HG -0.06 -0.12 0.00 -0.04 1.64 1.42 1b3bB1 LEU 19 HD13 0.06 0.00 0.03 -0.04 0.93 0.98 1b3bB1 LEU 19 HD23 -0.05 0.12 0.02 -0.04 0.89 0.94 1b3bB1 MET 20 H -0.06 0.27 -0.28 -0.55 8.47 7.85 1b3bB1 MET 20 HA 0.19 0.15 0.82 -0.75 4.52 4.93 1b3bB1 MET 20 HB2 0.09 -0.06 -0.02 -0.04 2.15 2.12 1b3bB1 MET 20 HB3 -0.04 -0.02 -0.06 -0.04 2.03 1.87 1b3bB1 MET 20 HG2 -0.10 0.15 0.08 -0.04 2.63 2.72 1b3bB1 MET 20 HG3 -0.02 -0.06 -0.30 -0.04 2.56 2.14 1b3bB1 MET 20 HE3 0.01 -0.01 -0.18 -0.04 2.10 1.87 1b3bB1 ASP 21 H 0.07 0.12 0.06 -0.55 8.40 8.09 1b3bB1 ASP 21 HA 0.01 0.14 0.51 -0.75 4.63 4.54 1b3bB1 ASP 21 HB2 0.03 -0.01 0.19 -0.04 2.71 2.88 1b3bB1 ASP 21 HB3 0.02 -0.05 0.12 -0.04 2.70 2.75 1b3bB1 LEU 22 H -0.01 0.57 0.20 -0.55 8.37 8.58 1b3bB1 LEU 22 HA 0.03 0.08 0.86 -0.75 4.35 4.58 1b3bB1 LEU 22 HB2 -0.01 0.01 -0.08 -0.04 1.64 1.51 1b3bB1 LEU 22 HB3 -0.03 0.11 0.13 -0.04 1.64 1.81 1b3bB1 LEU 22 HG 0.06 0.04 -0.24 -0.04 1.64 1.46 1b3bB1 LEU 22 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 1b3bB1 LEU 22 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.86 1b3bB1 GLU 23 H 0.04 0.17 0.11 -0.55 8.60 8.38 1b3bB1 GLU 23 HA 0.03 0.03 0.35 -0.75 4.29 3.94 1b3bB1 GLU 23 HB2 0.05 -0.00 0.12 -0.04 2.09 2.21 1b3bB1 GLU 23 HB3 0.03 -0.09 0.02 -0.04 1.99 1.91 1b3bB1 GLU 23 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 1b3bB1 GLU 23 HG3 0.03 0.04 0.05 -0.04 2.34 2.42 1b3bB1 SER 24 H 0.02 0.14 0.20 -0.55 8.46 8.28 1b3bB1 SER 24 HA 0.03 0.18 0.43 -0.75 4.49 4.38 1b3bB1 SER 24 HB2 0.02 0.08 0.17 -0.04 3.95 4.18 1b3bB1 SER 24 HB3 0.02 -0.10 0.19 -0.04 3.93 4.00 1b3bB1 ASP 25 H 0.03 0.11 0.00 -0.55 8.40 8.00 1b3bB1 ASP 25 HA 0.04 0.07 0.33 -0.75 4.63 4.32 1b3bB1 ASP 25 HB2 0.03 0.07 0.04 -0.04 2.71 2.80 1b3bB1 ASP 25 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 1b3bB1 LEU 26 H 0.05 0.02 -0.67 -0.55 8.37 7.22 1b3bB1 LEU 26 HA 0.05 0.10 0.47 -0.75 4.35 4.22 1b3bB1 LEU 26 HB2 0.05 -0.07 0.02 -0.04 1.64 1.60 1b3bB1 LEU 26 HB3 0.07 0.13 0.05 -0.04 1.64 1.85 1b3bB1 LEU 26 HG 0.09 0.02 -0.16 -0.04 1.64 1.54 1b3bB1 LEU 26 HD13 0.04 0.00 0.00 -0.04 0.93 0.94 1b3bB1 LEU 26 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 1b3bB1 ALA 27 H 0.09 0.68 0.01 -0.55 8.40 8.64 1b3bB1 ALA 27 HA 0.25 0.01 0.31 -0.75 4.34 4.16 1b3bB1 ALA 27 HB3 0.15 0.03 0.04 -0.04 1.41 1.59 1b3bB1 GLU 28 H 0.10 0.36 -0.44 -0.55 8.60 8.07 1b3bB1 GLU 28 HA 0.12 -0.02 0.32 -0.75 4.29 3.95 1b3bB1 GLU 28 HB2 0.06 0.11 0.07 -0.04 2.09 2.29 1b3bB1 GLU 28 HB3 0.05 0.03 -0.07 -0.04 1.99 1.96 1b3bB1 GLU 28 HG2 0.06 -0.01 -0.02 -0.04 2.34 2.33 1b3bB1 GLU 28 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.30 1b3bB1 VAL 29 H 0.07 0.38 -0.19 -0.55 8.24 7.96 1b3bB1 VAL 29 HA 0.02 0.03 0.47 -0.75 4.13 3.90 1b3bB1 VAL 29 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 1b3bB1 VAL 29 HG13 0.02 0.01 0.08 -0.04 0.97 1.05 1b3bB1 VAL 29 HG23 0.04 0.18 0.04 -0.04 0.95 1.16 1b3bB1 LEU 30 H 0.10 0.31 -0.15 -0.55 8.37 8.09 1b3bB1 LEU 30 HA -0.01 0.03 0.34 -0.75 4.35 3.95 1b3bB1 LEU 30 HB2 0.23 0.08 0.02 -0.04 1.64 1.94 1b3bB1 LEU 30 HB3 0.28 -0.06 0.05 -0.04 1.64 1.87 1b3bB1 LEU 30 HG 0.16 0.14 -0.06 -0.04 1.64 1.84 1b3bB1 LEU 30 HD13 0.29 -0.03 -0.08 -0.04 0.93 1.07 1b3bB1 LEU 30 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 1b3bB1 ARG 31 H 0.11 0.18 -0.72 -0.55 8.46 7.48 1b3bB1 ARG 31 HA 0.21 0.01 0.56 -0.75 4.34 4.37 1b3bB1 ARG 31 HB2 0.15 0.13 0.15 -0.04 1.90 2.29 1b3bB1 ARG 31 HB3 0.13 -0.10 -0.05 -0.04 1.80 1.74 1b3bB1 ARG 31 HG2 0.15 -0.09 -0.02 -0.04 1.67 1.67 1b3bB1 ARG 31 HG3 0.37 0.05 -0.11 -0.04 1.67 1.95 1b3bB1 ARG 31 HD2 0.13 0.01 -0.06 -0.04 3.22 3.26 1b3bB1 ARG 31 HD3 0.08 -0.09 -0.06 -0.04 3.22 3.11 1b3bB1 ARG 32 H 0.13 0.38 0.09 -0.55 8.46 8.51 1b3bB1 ARG 32 HA 0.25 -0.04 0.49 -0.75 4.34 4.29 1b3bB1 ARG 32 HB2 0.06 0.06 0.10 -0.04 1.90 2.08 1b3bB1 ARG 32 HB3 0.06 0.04 0.03 -0.04 1.80 1.89 1b3bB1 ARG 32 HG2 0.09 -0.08 0.02 -0.04 1.67 1.66 1b3bB1 ARG 32 HG3 0.11 -0.06 0.05 -0.04 1.67 1.73 1b3bB1 ARG 32 HD2 0.05 0.10 0.01 -0.04 3.22 3.34 1b3bB1 ARG 32 HD3 0.04 0.01 -0.00 -0.04 3.22 3.22 1b3bB1 PRO 33 HA -0.05 0.21 0.68 -0.51 4.44 4.77 1b3bB1 PRO 33 HB2 0.01 0.04 -0.15 -0.04 2.28 2.14 1b3bB1 PRO 33 HB3 0.19 -0.04 0.03 -0.04 2.02 2.16 1b3bB1 PRO 33 HG2 -0.04 0.01 -0.04 -0.04 2.03 1.92 1b3bB1 PRO 33 HG3 -0.17 -0.10 0.00 -0.04 2.03 1.73 1b3bB1 PRO 33 HD2 0.05 0.04 0.17 -0.04 3.68 3.90 1b3bB1 PRO 33 HD3 0.16 0.12 0.19 -0.04 3.65 4.08 1b3bB1 LYS 34 H -0.13 0.66 0.52 -0.55 8.42 8.91 1b3bB1 LYS 34 HA -0.06 0.02 0.48 -0.75 4.32 4.01 1b3bB1 LYS 34 HB2 -0.11 0.00 0.19 -0.04 1.87 1.91 1b3bB1 LYS 34 HB3 -0.09 0.10 0.15 -0.04 1.79 1.91 1b3bB1 LYS 34 HG2 -0.05 -0.03 -0.28 -0.04 1.46 1.05 1b3bB1 LYS 34 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.37 1b3bB1 LYS 34 HD2 -0.07 -0.05 -0.05 -0.04 1.69 1.48 1b3bB1 LYS 34 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.51 1b3bB1 LYS 34 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1b3bB1 LYS 34 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 1b3bB1 ARG 35 H -0.05 0.59 0.18 -0.55 8.46 8.62 1b3bB1 ARG 35 HA -0.03 0.21 0.95 -0.75 4.34 4.72 1b3bB1 ARG 35 HB2 -0.05 -0.00 0.04 -0.04 1.90 1.85 1b3bB1 ARG 35 HB3 -0.04 -0.04 -0.08 -0.04 1.80 1.60 1b3bB1 ARG 35 HG2 -0.03 0.03 0.05 -0.04 1.67 1.68 1b3bB1 ARG 35 HG3 -0.04 0.03 -0.28 -0.04 1.67 1.34 1b3bB1 ARG 35 HD2 -0.04 -0.03 -0.06 -0.04 3.22 3.05 1b3bB1 ARG 35 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1b3bB1 VAL 36 H -0.02 0.31 0.11 -0.55 8.24 8.09 1b3bB1 VAL 36 HA -0.01 0.13 0.87 -0.75 4.13 4.37 1b3bB1 VAL 36 HB -0.01 0.02 0.11 -0.04 2.12 2.19 1b3bB1 VAL 36 HG13 -0.01 -0.04 -0.15 -0.04 0.97 0.74 1b3bB1 VAL 36 HG23 -0.06 0.01 -0.25 -0.04 0.95 0.61 1b3bB1 LEU 37 H 0.03 0.68 0.27 -0.55 8.37 8.80 1b3bB1 LEU 37 HA 0.03 0.20 1.10 -0.75 4.35 4.92 1b3bB1 LEU 37 HB2 -0.02 0.03 -0.02 -0.04 1.64 1.58 1b3bB1 LEU 37 HB3 -0.01 -0.00 0.15 -0.04 1.64 1.73 1b3bB1 LEU 37 HG 0.02 0.02 -0.30 -0.04 1.64 1.34 1b3bB1 LEU 37 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.88 1b3bB1 LEU 37 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.65 1b3bB1 ILE 38 H 0.07 0.24 0.15 -0.55 8.25 8.16 1b3bB1 ILE 38 HA 0.17 0.31 1.12 -0.75 4.18 5.03 1b3bB1 ILE 38 HB 0.10 0.01 0.13 -0.04 1.89 2.08 1b3bB1 ILE 38 HG12 0.35 -0.04 -0.11 -0.04 1.49 1.65 1b3bB1 ILE 38 HG13 0.13 -0.03 -0.23 -0.04 1.21 1.03 1b3bB1 ILE 38 HG23 0.16 -0.01 -0.04 -0.04 0.93 1.00 1b3bB1 ILE 38 HD13 0.11 -0.00 -0.03 -0.04 0.88 0.91 1b3bB1 VAL 39 H 0.09 0.72 0.38 -0.55 8.24 8.88 1b3bB1 VAL 39 HA 0.09 0.26 1.15 -0.75 4.13 4.88 1b3bB1 VAL 39 HB 0.24 0.01 -0.09 -0.04 2.12 2.24 1b3bB1 VAL 39 HG13 0.03 0.01 -0.27 -0.04 0.97 0.70 1b3bB1 VAL 39 HG23 0.34 0.00 -0.06 -0.04 0.95 1.19 1b3bB1 GLU 40 H 0.11 0.27 0.10 -0.55 8.60 8.54 1b3bB1 GLU 40 HA -0.04 0.33 0.92 -0.75 4.29 4.74 1b3bB1 GLU 40 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 1b3bB1 GLU 40 HB3 -0.03 -0.01 0.00 -0.04 1.99 1.91 1b3bB1 GLU 40 HG2 0.02 -0.08 -0.35 -0.04 2.34 1.89 1b3bB1 GLU 40 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1b3bB1 PHE 41 H -0.34 0.47 0.17 -0.55 8.34 8.10 1b3bB1 PHE 41 HA 0.05 0.26 1.05 -0.75 4.62 5.22 1b3bB1 PHE 41 HB2 0.06 0.12 -0.06 -0.04 3.15 3.23 1b3bB1 PHE 41 HB3 0.07 0.00 -0.10 -0.04 3.06 2.99 1b3bB1 PHE 41 HD2 0.10 0.02 -0.30 -0.04 7.28 7.07 1b3bB1 PHE 41 HE2 0.03 -0.04 -0.17 -0.04 7.38 7.16 1b3bB1 PHE 41 HZ -0.04 -0.04 -0.17 -0.04 7.32 7.03 1b3bB1 PRO 42 HA 0.04 0.15 0.57 -0.51 4.44 4.69 1b3bB1 PRO 42 HB2 0.03 -0.01 -0.11 -0.04 2.28 2.15 1b3bB1 PRO 42 HB3 0.02 0.00 -0.05 -0.04 2.02 1.95 1b3bB1 PRO 42 HG2 0.07 0.03 0.04 -0.04 2.03 2.13 1b3bB1 PRO 42 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 1b3bB1 PRO 42 HD2 0.17 0.11 0.22 -0.04 3.68 4.14 1b3bB1 PRO 42 HD3 0.11 0.21 0.24 -0.04 3.65 4.17 1b3bB1 VAL 43 H 0.10 0.54 0.27 -0.55 8.24 8.60 1b3bB1 VAL 43 HA 0.07 0.15 0.80 -0.75 4.13 4.40 1b3bB1 VAL 43 HB 0.12 0.01 0.10 -0.04 2.12 2.30 1b3bB1 VAL 43 HG13 -0.07 0.00 -0.20 -0.04 0.97 0.66 1b3bB1 VAL 43 HG23 0.13 0.02 -0.23 -0.04 0.95 0.83 1b3bB1 ARG 44 H -0.00 0.17 0.05 -0.55 8.46 8.12 1b3bB1 ARG 44 HA -0.06 0.08 0.51 -0.75 4.34 4.11 1b3bB1 ARG 44 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.88 1b3bB1 ARG 44 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.77 1b3bB1 ARG 44 HG2 -0.02 0.07 -0.25 -0.04 1.67 1.43 1b3bB1 ARG 44 HG3 -0.02 0.14 -0.09 -0.04 1.67 1.65 1b3bB1 ARG 44 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.07 1b3bB1 ARG 44 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1b3bB1 MET 45 H -0.12 0.64 0.22 -0.55 8.47 8.66 1b3bB1 MET 45 HA -0.01 0.06 0.64 -0.75 4.52 4.46 1b3bB1 MET 45 HB2 0.06 0.06 0.03 -0.04 2.15 2.26 1b3bB1 MET 45 HB3 0.09 -0.15 0.10 -0.04 2.03 2.03 1b3bB1 MET 45 HG2 -0.17 0.17 0.04 -0.04 2.63 2.62 1b3bB1 MET 45 HG3 -0.00 -0.01 -0.06 -0.04 2.56 2.45 1b3bB1 MET 45 HE3 0.14 0.01 -0.17 -0.04 2.10 2.04 1b3bB1 ASP 46 H 0.02 0.08 0.17 -0.55 8.40 8.12 1b3bB1 ASP 46 HA 0.00 0.13 0.36 -0.75 4.63 4.36 1b3bB1 ASP 46 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 1b3bB1 ASP 46 HB3 0.01 0.08 0.03 -0.04 2.70 2.78 1b3bB1 ASP 47 H 0.07 0.04 -0.20 -0.55 8.40 7.76 1b3bB1 ASP 47 HA 0.03 0.13 0.41 -0.75 4.63 4.45 1b3bB1 ASP 47 HB2 0.03 0.05 0.17 -0.04 2.71 2.91 1b3bB1 ASP 47 HB3 0.04 -0.02 0.10 -0.04 2.70 2.78 1b3bB1 GLY 48 H 0.05 0.51 -0.81 -0.55 8.43 7.63 1b3bB1 GLY 48 HA2 0.02 0.03 0.30 -0.51 4.01 3.86 1b3bB1 GLY 48 HA3 0.04 0.13 0.63 -0.51 4.01 4.30 1b3bB1 HIS 49 H 0.22 0.08 -0.46 -0.55 8.41 7.70 1b3bB1 HIS 49 HA 0.00 0.09 0.46 -0.75 4.63 4.43 1b3bB1 HIS 49 HB2 -0.01 0.03 0.09 -0.04 3.26 3.33 1b3bB1 HIS 49 HB3 -0.00 0.01 0.04 -0.04 3.20 3.21 1b3bB1 HIS 49 HD2 -0.02 0.08 -0.04 -0.04 6.97 6.94 1b3bB1 HIS 49 HE1 0.01 -0.05 -0.08 -0.04 7.75 7.58 1b3bB1 VAL 50 H -0.04 0.13 0.18 -0.55 8.24 7.96 1b3bB1 VAL 50 HA -0.19 0.15 0.73 -0.75 4.13 4.07 1b3bB1 VAL 50 HB -0.05 -0.01 -0.01 -0.04 2.12 2.01 1b3bB1 VAL 50 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 1b3bB1 VAL 50 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.90 1b3bB1 GLU 51 H -0.09 0.47 0.25 -0.55 8.60 8.67 1b3bB1 GLU 51 HA -0.13 0.14 0.86 -0.75 4.29 4.40 1b3bB1 GLU 51 HB2 -0.20 -0.01 -0.16 -0.04 2.09 1.68 1b3bB1 GLU 51 HB3 0.13 0.01 0.08 -0.04 1.99 2.17 1b3bB1 GLU 51 HG2 -0.77 0.03 -0.16 -0.04 2.34 1.39 1b3bB1 GLU 51 HG3 -0.26 0.01 0.07 -0.04 2.34 2.12 1b3bB1 VAL 52 H -0.17 0.16 0.12 -0.55 8.24 7.80 1b3bB1 VAL 52 HA -0.07 0.25 0.82 -0.75 4.13 4.37 1b3bB1 VAL 52 HB -0.14 -0.02 0.01 -0.04 2.12 1.93 1b3bB1 VAL 52 HG13 -0.10 0.02 -0.35 -0.04 0.97 0.50 1b3bB1 VAL 52 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.73 1b3bB1 PHE 53 H -0.37 0.67 0.32 -0.55 8.34 8.40 1b3bB1 PHE 53 HA -0.28 0.17 0.97 -0.75 4.62 4.73 1b3bB1 PHE 53 HB2 -1.19 0.03 0.02 -0.04 3.15 1.97 1b3bB1 PHE 53 HB3 -0.38 0.02 -0.03 -0.04 3.06 2.63 1b3bB1 PHE 53 HD2 -0.20 0.14 -0.12 -0.04 7.28 7.06 1b3bB1 PHE 53 HE2 -0.09 -0.04 -0.08 -0.04 7.38 7.12 1b3bB1 PHE 53 HZ -0.07 -0.05 -0.10 -0.04 7.32 7.06 1b3bB1 THR 54 H -0.10 0.18 0.25 -0.55 8.28 8.06 1b3bB1 THR 54 HA -0.12 0.37 1.06 -0.75 4.39 4.95 1b3bB1 THR 54 HB -0.12 -0.07 0.23 -0.04 4.32 4.31 1b3bB1 THR 54 HG23 -0.36 -0.00 -0.09 -0.04 1.22 0.72 1b3bB1 GLY 55 H -0.02 0.81 0.49 -0.55 8.43 9.16 1b3bB1 GLY 55 HA2 -0.14 0.23 1.22 -0.51 4.01 4.81 1b3bB1 GLY 55 HA3 0.36 0.02 0.37 -0.51 4.01 4.24 1b3bB1 TYR 56 H 0.12 0.69 0.47 -0.55 8.29 9.02 1b3bB1 TYR 56 HA 0.12 0.40 1.19 -0.75 4.56 5.51 1b3bB1 TYR 56 HB2 0.07 -0.13 0.01 -0.04 3.06 2.97 1b3bB1 TYR 56 HB3 0.05 0.01 0.01 -0.04 2.98 3.01 1b3bB1 TYR 56 HD2 0.05 0.04 -0.16 -0.04 7.15 7.04 1b3bB1 TYR 56 HE2 0.04 0.11 -0.14 -0.04 6.85 6.81 1b3bB1 ARG 57 H 0.17 0.40 0.23 -0.55 8.46 8.71 1b3bB1 ARG 57 HA 0.09 0.21 0.83 -0.75 4.34 4.72 1b3bB1 ARG 57 HB2 0.01 0.01 -0.10 -0.04 1.90 1.78 1b3bB1 ARG 57 HB3 -0.03 -0.03 0.10 -0.04 1.80 1.81 1b3bB1 ARG 57 HG2 -0.15 0.03 -0.13 -0.04 1.67 1.38 1b3bB1 ARG 57 HG3 -0.06 0.00 -0.32 -0.04 1.67 1.25 1b3bB1 ARG 57 HD2 0.02 0.13 -0.12 -0.04 3.22 3.20 1b3bB1 ARG 57 HD3 -0.04 -0.05 -0.10 -0.04 3.22 2.98 1b3bB1 VAL 58 H 0.01 0.90 0.37 -0.55 8.24 8.97 1b3bB1 VAL 58 HA -0.02 0.29 1.17 -0.75 4.13 4.81 1b3bB1 VAL 58 HB -0.04 -0.08 0.02 -0.04 2.12 1.98 1b3bB1 VAL 58 HG13 -0.06 0.05 -0.14 -0.04 0.97 0.78 1b3bB1 VAL 58 HG23 -0.03 -0.05 -0.16 -0.04 0.95 0.67 1b3bB1 GLN 59 H -0.04 0.58 0.20 -0.55 8.47 8.66 1b3bB1 GLN 59 HA -0.06 0.25 1.08 -0.75 4.36 4.87 1b3bB1 GLN 59 HB2 -0.06 -0.06 0.18 -0.04 2.15 2.16 1b3bB1 GLN 59 HB3 -0.08 0.08 0.03 -0.04 2.02 2.01 1b3bB1 GLN 59 HG2 -0.08 0.00 -0.24 -0.04 2.40 2.03 1b3bB1 GLN 59 HG3 -0.06 -0.07 -0.15 -0.04 2.39 2.07 1b3bB1 GLN 59 HE21 -0.06 0.10 -0.05 -0.04 6.97 6.92 1b3bB1 GLN 59 HE22 -0.06 -0.09 -0.03 -0.04 7.69 7.46 1b3bB1 HIS 60 H 0.00 0.36 0.05 -0.55 8.41 8.27 1b3bB1 HIS 60 HA -0.10 -0.07 0.56 -0.75 4.63 4.27 1b3bB1 HIS 60 HB2 -0.13 -0.09 -0.10 -0.04 3.26 2.91 1b3bB1 HIS 60 HB3 -0.24 -0.06 0.09 -0.04 3.20 2.95 1b3bB1 HIS 60 HD2 0.03 -0.14 -0.20 -0.04 6.97 6.61 1b3bB1 HIS 60 HE1 -0.57 0.10 0.02 -0.04 7.75 7.26 1b3bB1 ASN 61 H -0.15 0.13 0.22 -0.55 8.53 8.19 1b3bB1 ASN 61 HA -0.25 0.23 0.92 -0.75 4.76 4.90 1b3bB1 ASN 61 HB2 -0.60 0.16 -0.11 -0.04 2.88 2.29 1b3bB1 ASN 61 HB3 -0.32 -0.03 0.08 -0.04 2.79 2.48 1b3bB1 ASN 61 HD21 -0.11 0.04 0.11 -0.04 7.03 7.02 1b3bB1 ASN 61 HD22 -0.20 0.17 0.18 -0.04 7.74 7.85 1b3bB1 VAL 62 H -0.12 0.14 0.19 -0.55 8.24 7.90 1b3bB1 VAL 62 HA -0.07 0.25 0.89 -0.75 4.13 4.44 1b3bB1 VAL 62 HB -0.05 0.01 -0.03 -0.04 2.12 2.01 1b3bB1 VAL 62 HG13 -0.02 -0.00 0.08 -0.04 0.97 0.99 1b3bB1 VAL 62 HG23 -0.08 -0.01 -0.23 -0.04 0.95 0.59 1b3bB1 ALA 63 H -0.09 -0.05 0.09 -0.55 8.40 7.81 1b3bB1 ALA 63 HA -0.03 0.10 0.33 -0.75 4.34 3.99 1b3bB1 ALA 63 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.41 1b3bB1 ARG 64 H -0.03 0.02 -0.19 -0.55 8.46 7.71 1b3bB1 ARG 64 HA 0.01 0.08 0.47 -0.75 4.34 4.14 1b3bB1 ARG 64 HB2 -0.02 0.30 -0.10 -0.04 1.90 2.04 1b3bB1 ARG 64 HB3 0.00 -0.01 0.01 -0.04 1.80 1.76 1b3bB1 ARG 64 HG2 0.02 -0.09 -0.07 -0.04 1.67 1.49 1b3bB1 ARG 64 HG3 -0.02 -0.04 -0.00 -0.04 1.67 1.57 1b3bB1 ARG 64 HD2 0.06 0.03 -0.21 -0.04 3.22 3.06 1b3bB1 ARG 64 HD3 0.06 -0.07 -0.15 -0.04 3.22 3.02 1b3bB1 GLY 65 H -0.01 0.17 -0.60 -0.55 8.43 7.44 1b3bB1 GLY 65 HA2 0.05 0.01 0.17 -0.51 4.01 3.74 1b3bB1 GLY 65 HA3 0.04 0.38 0.13 -0.51 4.01 4.05 1b3bB1 PRO 66 HA -0.01 0.11 0.42 -0.51 4.44 4.44 1b3bB1 PRO 66 HB2 -0.15 -0.01 -0.46 -0.04 2.28 1.62 1b3bB1 PRO 66 HB3 0.06 0.04 -0.51 -0.04 2.02 1.56 1b3bB1 PRO 66 HG2 -0.14 -0.06 -0.03 -0.04 2.03 1.75 1b3bB1 PRO 66 HG3 0.02 0.06 -0.00 -0.04 2.03 2.07 1b3bB1 PRO 66 HD2 0.09 0.58 0.32 -0.04 3.68 4.64 1b3bB1 PRO 66 HD3 0.16 0.09 0.16 -0.04 3.65 4.01 1b3bB1 ALA 67 H -0.09 0.47 0.26 -0.55 8.40 8.50 1b3bB1 ALA 67 HA -0.12 -0.15 0.30 -0.75 4.34 3.62 1b3bB1 ALA 67 HB3 -0.11 0.01 -0.02 -0.04 1.41 1.25 1b3bB1 LYS 68 H -0.18 0.18 -0.24 -0.55 8.42 7.63 1b3bB1 LYS 68 HA -0.37 0.21 0.81 -0.75 4.32 4.22 1b3bB1 LYS 68 HB2 -0.90 0.11 -0.14 -0.04 1.87 0.91 1b3bB1 LYS 68 HB3 -0.32 0.03 0.05 -0.04 1.79 1.51 1b3bB1 LYS 68 HG2 -0.72 -0.04 -0.10 -0.04 1.46 0.55 1b3bB1 LYS 68 HG3 -0.35 -0.10 -0.22 -0.04 1.46 0.75 1b3bB1 LYS 68 HD2 -0.57 0.25 0.12 -0.04 1.69 1.45 1b3bB1 LYS 68 HD3 -1.32 0.01 -0.08 -0.04 1.68 0.25 1b3bB1 LYS 68 HE2 -0.36 -0.10 -0.14 -0.04 2.99 2.35 1b3bB1 LYS 68 HE3 -0.27 -0.17 -0.15 -0.04 2.99 2.37 1b3bB1 GLY 69 H -0.19 0.40 -0.02 -0.55 8.43 8.06 1b3bB1 GLY 69 HA2 -0.09 -0.08 0.46 -0.51 4.01 3.79 1b3bB1 GLY 69 HA3 -0.08 0.62 0.39 -0.51 4.01 4.43 1b3bB1 GLY 70 H -0.03 0.06 0.11 -0.55 8.43 8.02 1b3bB1 GLY 70 HA2 -0.03 0.08 0.42 -0.51 4.01 3.97 1b3bB1 GLY 70 HA3 -0.02 0.04 0.16 -0.51 4.01 3.68 1b3bB1 ILE 71 H -0.00 0.40 0.21 -0.55 8.25 8.32 1b3bB1 ILE 71 HA 0.03 0.34 0.86 -0.75 4.18 4.66 1b3bB1 ILE 71 HB 0.05 -0.05 0.00 -0.04 1.89 1.84 1b3bB1 ILE 71 HG12 0.10 0.07 -0.20 -0.04 1.49 1.42 1b3bB1 ILE 71 HG13 0.04 -0.04 -0.19 -0.04 1.21 0.98 1b3bB1 ILE 71 HG23 -0.04 -0.02 -0.30 -0.04 0.93 0.53 1b3bB1 ILE 71 HD13 0.18 0.01 -0.14 -0.04 0.88 0.88 1b3bB1 ARG 72 H -0.00 0.49 0.49 -0.55 8.46 8.89 1b3bB1 ARG 72 HA -0.03 0.20 1.06 -0.75 4.34 4.82 1b3bB1 ARG 72 HB2 0.07 -0.04 0.11 -0.04 1.90 2.00 1b3bB1 ARG 72 HB3 0.09 0.03 0.01 -0.04 1.80 1.88 1b3bB1 ARG 72 HG2 0.03 -0.22 0.03 -0.04 1.67 1.47 1b3bB1 ARG 72 HG3 0.02 0.06 -0.22 -0.04 1.67 1.49 1b3bB1 ARG 72 HD2 0.04 0.04 -0.07 -0.04 3.22 3.19 1b3bB1 ARG 72 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 1b3bB1 TYR 73 H 0.12 0.71 0.23 -0.55 8.29 8.80 1b3bB1 TYR 73 HA 0.04 0.17 0.98 -0.75 4.56 4.99 1b3bB1 TYR 73 HB2 0.05 0.07 0.22 -0.04 3.06 3.36 1b3bB1 TYR 73 HB3 0.03 -0.02 0.13 -0.04 2.98 3.09 1b3bB1 TYR 73 HD2 0.00 0.13 0.08 -0.04 7.15 7.33 1b3bB1 TYR 73 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.64 1b3bB1 HIS 74 H 0.25 0.45 0.21 -0.55 8.41 8.77 1b3bB1 HIS 74 HA 0.09 0.19 0.85 -0.75 4.63 5.01 1b3bB1 HIS 74 HB2 0.09 -0.01 -0.31 -0.04 3.26 2.99 1b3bB1 HIS 74 HB3 0.09 -0.03 -0.16 -0.04 3.20 3.06 1b3bB1 HIS 74 HD2 0.06 -0.01 0.02 -0.04 6.97 7.00 1b3bB1 HIS 74 HE1 0.04 0.02 0.03 -0.04 7.75 7.79 1b3bB1 PRO 75 HA 0.07 0.04 0.28 -0.51 4.44 4.32 1b3bB1 PRO 75 HB2 0.01 0.06 -0.04 -0.04 2.28 2.28 1b3bB1 PRO 75 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.91 1b3bB1 PRO 75 HG2 -0.19 0.04 0.03 -0.04 2.03 1.87 1b3bB1 PRO 75 HG3 -0.14 0.03 0.04 -0.04 2.03 1.92 1b3bB1 PRO 75 HD2 -0.92 0.10 0.25 -0.04 3.68 3.07 1b3bB1 PRO 75 HD3 -0.16 0.19 0.10 -0.04 3.65 3.74 1b3bB1 ASP 76 H 0.77 0.09 -0.49 -0.55 8.40 8.21 1b3bB1 ASP 76 HA 0.14 0.22 0.86 -0.75 4.63 5.09 1b3bB1 ASP 76 HB2 0.24 -0.02 0.14 -0.04 2.71 3.03 1b3bB1 ASP 76 HB3 0.11 0.00 0.04 -0.04 2.70 2.81 1b3bB1 VAL 77 H 0.15 0.35 -0.12 -0.55 8.24 8.07 1b3bB1 VAL 77 HA 0.05 0.09 0.84 -0.75 4.13 4.36 1b3bB1 VAL 77 HB 0.21 0.07 -0.08 -0.04 2.12 2.28 1b3bB1 VAL 77 HG13 0.19 -0.03 -0.31 -0.04 0.97 0.78 1b3bB1 VAL 77 HG23 0.14 -0.03 -0.29 -0.04 0.95 0.74 1b3bB1 THR 78 H 0.00 0.13 0.10 -0.55 8.28 7.96 1b3bB1 THR 78 HA -0.03 0.33 0.93 -0.75 4.39 4.87 1b3bB1 THR 78 HB -0.06 -0.30 0.02 -0.04 4.32 3.94 1b3bB1 THR 78 HG23 -0.02 0.04 0.06 -0.04 1.22 1.27 1b3bB1 LEU 79 H -0.34 0.29 0.13 -0.55 8.37 7.91 1b3bB1 LEU 79 HA -0.74 0.11 0.31 -0.75 4.35 3.27 1b3bB1 LEU 79 HB2 -0.51 0.09 0.09 -0.04 1.64 1.27 1b3bB1 LEU 79 HB3 -0.22 -0.02 0.07 -0.04 1.64 1.43 1b3bB1 LEU 79 HG -0.21 -0.03 -0.15 -0.04 1.64 1.20 1b3bB1 LEU 79 HD13 -0.20 0.01 -0.04 -0.04 0.93 0.66 1b3bB1 LEU 79 HD23 -0.08 0.03 -0.05 -0.04 0.89 0.76 1b3bB1 ASP 80 H -0.14 0.05 -0.33 -0.55 8.40 7.43 1b3bB1 ASP 80 HA -0.13 0.16 0.39 -0.75 4.63 4.29 1b3bB1 ASP 80 HB2 -0.05 0.10 0.08 -0.04 2.71 2.80 1b3bB1 ASP 80 HB3 -0.04 -0.03 0.05 -0.04 2.70 2.64 1b3bB1 GLU 81 H -0.07 0.07 -0.17 -0.55 8.60 7.89 1b3bB1 GLU 81 HA 0.01 0.03 0.36 -0.75 4.29 3.94 1b3bB1 GLU 81 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.12 1b3bB1 GLU 81 HB3 -0.03 0.06 0.15 -0.04 1.99 2.13 1b3bB1 GLU 81 HG2 0.02 0.03 -0.22 -0.04 2.34 2.14 1b3bB1 GLU 81 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 1b3bB1 VAL 82 H -0.11 0.47 -0.26 -0.55 8.24 7.80 1b3bB1 VAL 82 HA -0.01 0.03 0.30 -0.75 4.13 3.71 1b3bB1 VAL 82 HB -0.18 0.08 0.03 -0.04 2.12 2.02 1b3bB1 VAL 82 HG13 -0.00 -0.00 -0.38 -0.04 0.97 0.54 1b3bB1 VAL 82 HG23 0.04 0.00 -0.21 -0.04 0.95 0.75 1b3bB1 LYS 83 H -0.17 0.60 -0.10 -0.55 8.42 8.19 1b3bB1 LYS 83 HA -0.18 0.05 0.31 -0.75 4.32 3.75 1b3bB1 LYS 83 HB2 -0.38 -0.02 0.18 -0.04 1.87 1.61 1b3bB1 LYS 83 HB3 -0.81 0.04 -0.05 -0.04 1.79 0.93 1b3bB1 LYS 83 HG2 -0.25 0.02 -0.01 -0.04 1.46 1.18 1b3bB1 LYS 83 HG3 -0.25 0.10 0.03 -0.04 1.46 1.30 1b3bB1 LYS 83 HD2 -0.58 -0.08 -0.04 -0.04 1.69 0.95 1b3bB1 LYS 83 HD3 -0.42 0.10 -0.04 -0.04 1.68 1.28 1b3bB1 LYS 83 HE2 -0.16 0.02 -0.07 -0.04 2.99 2.74 1b3bB1 LYS 83 HE3 -0.19 -0.13 -0.13 -0.04 2.99 2.50 1b3bB1 ALA 84 H -0.09 0.51 -0.16 -0.55 8.40 8.12 1b3bB1 ALA 84 HA -0.05 0.06 0.36 -0.75 4.34 3.95 1b3bB1 ALA 84 HB3 0.04 -0.01 -0.06 -0.04 1.41 1.34 1b3bB1 LEU 85 H 0.05 0.50 -0.21 -0.55 8.37 8.17 1b3bB1 LEU 85 HA 0.41 -0.04 0.40 -0.75 4.35 4.36 1b3bB1 LEU 85 HB2 0.06 0.15 0.18 -0.04 1.64 1.99 1b3bB1 LEU 85 HB3 0.11 -0.03 0.01 -0.04 1.64 1.68 1b3bB1 LEU 85 HG 0.12 0.17 0.08 -0.04 1.64 1.97 1b3bB1 LEU 85 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.86 1b3bB1 LEU 85 HD23 0.24 -0.02 0.01 -0.04 0.89 1.07 1b3bB1 ALA 86 H -0.01 0.63 -0.11 -0.55 8.40 8.36 1b3bB1 ALA 86 HA -0.03 0.08 0.25 -0.75 4.34 3.89 1b3bB1 ALA 86 HB3 -0.05 0.01 -0.08 -0.04 1.41 1.24 1b3bB1 PHE 87 H -0.06 0.77 -0.14 -0.55 8.34 8.36 1b3bB1 PHE 87 HA -0.87 0.01 0.32 -0.75 4.62 3.33 1b3bB1 PHE 87 HB2 -0.30 0.00 0.07 -0.04 3.15 2.88 1b3bB1 PHE 87 HB3 -0.51 0.18 0.19 -0.04 3.06 2.87 1b3bB1 PHE 87 HD2 -0.63 0.03 -0.14 -0.04 7.28 6.49 1b3bB1 PHE 87 HE2 -0.13 0.06 0.01 -0.04 7.38 7.28 1b3bB1 PHE 87 HZ -0.33 -0.03 -0.02 -0.04 7.32 6.90 1b3bB1 TRP 88 H 0.06 0.43 -0.28 -0.55 7.97 7.64 1b3bB1 TRP 88 HA 0.41 0.01 0.46 -0.75 4.62 4.75 1b3bB1 TRP 88 HB2 0.10 0.20 0.23 -0.04 3.23 3.73 1b3bB1 TRP 88 HB3 0.16 -0.12 0.02 -0.04 3.23 3.26 1b3bB1 TRP 88 HD1 0.11 -0.07 -0.08 -0.04 7.22 7.14 1b3bB1 TRP 88 HE1 0.10 -0.08 -0.07 -0.04 10.20 10.11 1b3bB1 TRP 88 HE3 0.71 0.01 0.04 -0.04 7.59 8.31 1b3bB1 TRP 88 HZ2 0.07 -0.05 -0.01 -0.04 7.44 7.41 1b3bB1 TRP 88 HZ3 0.43 0.03 -0.02 -0.04 7.13 7.52 1b3bB1 TRP 88 HH2 0.01 -0.01 0.04 -0.04 7.19 7.19 1b3bB1 MET 89 H 0.12 0.56 0.08 -0.55 8.47 8.68 1b3bB1 MET 89 HA 0.04 -0.10 0.45 -0.75 4.52 4.16 1b3bB1 MET 89 HB2 -0.05 0.15 0.39 -0.04 2.15 2.59 1b3bB1 MET 89 HB3 -0.08 0.11 0.27 -0.04 2.03 2.28 1b3bB1 MET 89 HG2 0.03 -0.04 0.15 -0.04 2.63 2.74 1b3bB1 MET 89 HG3 -0.04 0.20 0.36 -0.04 2.56 3.03 1b3bB1 MET 89 HE3 -0.06 0.02 0.01 -0.04 2.10 2.03 1b3bB1 THR 90 H -0.38 0.45 -0.25 -0.55 8.28 7.54 1b3bB1 THR 90 HA -0.32 0.09 0.14 -0.75 4.39 3.55 1b3bB1 THR 90 HB -1.45 0.24 0.11 -0.04 4.32 3.18 1b3bB1 THR 90 HG23 -0.92 0.00 -0.11 -0.04 1.22 0.15 1b3bB1 TRP 91 H -0.63 0.38 -0.17 -0.55 7.97 7.00 1b3bB1 TRP 91 HA 0.03 0.08 0.60 -0.75 4.62 4.57 1b3bB1 TRP 91 HB2 0.23 -0.01 0.11 -0.04 3.23 3.51 1b3bB1 TRP 91 HB3 0.12 -0.05 0.09 -0.04 3.23 3.35 1b3bB1 TRP 91 HD1 0.50 -0.15 0.06 -0.04 7.22 7.59 1b3bB1 TRP 91 HE1 -2.27 -0.06 -0.05 -0.04 10.20 7.78 1b3bB1 TRP 91 HE3 0.04 -0.04 -0.20 -0.04 7.59 7.35 1b3bB1 TRP 91 HZ2 -1.04 0.15 0.01 -0.04 7.44 6.52 1b3bB1 TRP 91 HZ3 0.03 0.02 -0.15 -0.04 7.13 6.99 1b3bB1 TRP 91 HH2 -0.19 0.03 -0.02 -0.04 7.19 6.98 1b3bB1 LYS 92 H 0.14 0.60 0.04 -0.55 8.42 8.64 1b3bB1 LYS 92 HA 0.07 -0.02 0.36 -0.75 4.32 3.97 1b3bB1 LYS 92 HB2 0.10 0.00 0.06 -0.04 1.87 1.99 1b3bB1 LYS 92 HB3 0.03 0.04 0.13 -0.04 1.79 1.95 1b3bB1 LYS 92 HG2 0.02 0.04 0.00 -0.04 1.46 1.48 1b3bB1 LYS 92 HG3 0.02 -0.07 0.08 -0.04 1.46 1.44 1b3bB1 LYS 92 HD2 0.05 -0.05 -0.04 -0.04 1.69 1.60 1b3bB1 LYS 92 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 1b3bB1 LYS 92 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.84 1b3bB1 LYS 92 HE3 -0.01 0.10 -0.16 -0.04 2.99 2.88 1b3bB1 THR 93 H 0.00 0.72 0.05 -0.55 8.28 8.50 1b3bB1 THR 93 HA 0.02 -0.07 0.35 -0.75 4.39 3.93 1b3bB1 THR 93 HB 0.05 -0.06 -0.07 -0.04 4.32 4.20 1b3bB1 THR 93 HG23 0.00 0.07 0.06 -0.04 1.22 1.31 1b3bB1 ALA 94 H 0.02 0.34 -0.36 -0.55 8.40 7.85 1b3bB1 ALA 94 HA 0.02 0.07 0.38 -0.75 4.34 4.06 1b3bB1 ALA 94 HB3 0.14 0.03 0.15 -0.04 1.41 1.68 1b3bB1 VAL 95 H 0.08 0.65 -0.06 -0.55 8.24 8.35 1b3bB1 VAL 95 HA 0.03 0.03 0.38 -0.75 4.13 3.82 1b3bB1 VAL 95 HB 0.02 0.03 0.09 -0.04 2.12 2.21 1b3bB1 VAL 95 HG13 0.00 0.04 -0.09 -0.04 0.97 0.88 1b3bB1 VAL 95 HG23 -0.03 -0.05 -0.00 -0.04 0.95 0.82 1b3bB1 MET 96 H 0.01 0.39 -0.37 -0.55 8.47 7.95 1b3bB1 MET 96 HA 0.01 0.03 0.54 -0.75 4.52 4.34 1b3bB1 MET 96 HB2 -0.02 0.15 0.11 -0.04 2.15 2.34 1b3bB1 MET 96 HB3 -0.04 -0.09 0.02 -0.04 2.03 1.88 1b3bB1 MET 96 HG2 0.00 0.16 0.01 -0.04 2.63 2.77 1b3bB1 MET 96 HG3 -0.01 -0.14 -0.05 -0.04 2.56 2.31 1b3bB1 MET 96 HE3 0.02 -0.03 -0.13 -0.04 2.10 1.92 1b3bB1 ASP 97 H -0.01 0.36 -0.47 -0.55 8.40 7.73 1b3bB1 ASP 97 HA -0.02 0.11 0.29 -0.75 4.63 4.26 1b3bB1 ASP 97 HB2 0.01 -0.01 -0.31 -0.04 2.71 2.36 1b3bB1 ASP 97 HB3 -0.01 0.01 0.24 -0.04 2.70 2.90 1b3bB1 LEU 98 H -0.11 0.38 -0.07 -0.55 8.37 8.02 1b3bB1 LEU 98 HA -0.48 0.17 0.68 -0.75 4.35 3.97 1b3bB1 LEU 98 HB2 -0.18 -0.07 -0.02 -0.04 1.64 1.33 1b3bB1 LEU 98 HB3 -0.76 -0.01 -0.02 -0.04 1.64 0.81 1b3bB1 LEU 98 HG -0.14 0.01 -0.25 -0.04 1.64 1.22 1b3bB1 LEU 98 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1b3bB1 LEU 98 HD23 -0.37 0.00 -0.10 -0.04 0.89 0.37 1b3bB1 PRO 99 HA -0.10 0.22 0.38 -0.51 4.44 4.43 1b3bB1 PRO 99 HB2 0.02 0.03 0.24 -0.04 2.28 2.53 1b3bB1 PRO 99 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 1b3bB1 PRO 99 HG2 -0.19 0.00 -0.00 -0.04 2.03 1.80 1b3bB1 PRO 99 HG3 0.11 -0.01 0.07 -0.04 2.03 2.15 1b3bB1 PRO 99 HD2 -1.10 -0.00 0.15 -0.04 3.68 2.69 1b3bB1 PRO 99 HD3 -0.31 0.19 0.18 -0.04 3.65 3.67 1b3bB1 PHE 100 H -0.11 0.51 -0.61 -0.55 8.34 7.58 1b3bB1 PHE 100 HA -0.17 0.30 0.70 -0.75 4.62 4.70 1b3bB1 PHE 100 HB2 -0.14 -0.08 -0.13 -0.04 3.15 2.76 1b3bB1 PHE 100 HB3 -0.17 -0.04 0.00 -0.04 3.06 2.81 1b3bB1 PHE 100 HD2 -0.27 0.09 -0.11 -0.04 7.28 6.95 1b3bB1 PHE 100 HE2 -0.90 -0.03 -0.08 -0.04 7.38 6.33 1b3bB1 PHE 100 HZ 0.09 -0.02 -0.03 -0.04 7.32 7.31 1b3bB1 GLY 101 H -0.00 0.45 -0.05 -0.55 8.43 8.27 1b3bB1 GLY 101 HA2 -0.07 0.11 0.72 -0.51 4.01 4.26 1b3bB1 GLY 101 HA3 -0.08 0.15 0.24 -0.51 4.01 3.81 1b3bB1 GLY 102 H -0.13 0.65 0.34 -0.55 8.43 8.74 1b3bB1 GLY 102 HA2 -0.13 0.26 0.99 -0.51 4.01 4.62 1b3bB1 GLY 102 HA3 -0.17 -0.04 0.39 -0.51 4.01 3.68 1b3bB1 GLY 103 H -0.10 0.56 0.21 -0.55 8.43 8.55 1b3bB1 GLY 103 HA2 -0.06 0.31 0.93 -0.51 4.01 4.68 1b3bB1 GLY 103 HA3 -0.09 0.01 0.14 -0.51 4.01 3.56 1b3bB1 LYS 104 H -0.03 0.56 0.36 -0.55 8.42 8.75 1b3bB1 LYS 104 HA -0.01 0.24 0.45 -0.75 4.32 4.24 1b3bB1 LYS 104 HB2 -0.01 -0.07 -0.15 -0.04 1.87 1.59 1b3bB1 LYS 104 HB3 0.01 -0.08 -0.02 -0.04 1.79 1.67 1b3bB1 LYS 104 HG2 0.00 0.27 0.05 -0.04 1.46 1.74 1b3bB1 LYS 104 HG3 0.04 -0.16 -0.13 -0.04 1.46 1.16 1b3bB1 LYS 104 HD2 0.03 -0.07 0.05 -0.04 1.69 1.66 1b3bB1 LYS 104 HD3 0.00 0.28 0.12 -0.04 1.68 2.04 1b3bB1 LYS 104 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.94 1b3bB1 LYS 104 HE3 0.03 -0.08 -0.05 -0.04 2.99 2.85 1b3bB1 GLY 105 H 0.04 0.46 0.32 -0.55 8.43 8.70 1b3bB1 GLY 105 HA2 0.15 -0.04 0.36 -0.51 4.01 3.96 1b3bB1 GLY 105 HA3 0.15 0.17 0.48 -0.51 4.01 4.30 1b3bB1 GLY 106 H 0.21 0.52 0.43 -0.55 8.43 9.04 1b3bB1 GLY 106 HA2 -0.02 0.05 0.66 -0.51 4.01 4.19 1b3bB1 GLY 106 HA3 0.11 -0.03 0.46 -0.51 4.01 4.04 1b3bB1 VAL 107 H 0.10 0.67 0.45 -0.55 8.24 8.92 1b3bB1 VAL 107 HA -0.07 0.30 1.11 -0.75 4.13 4.72 1b3bB1 VAL 107 HB 0.26 -0.07 0.06 -0.04 2.12 2.32 1b3bB1 VAL 107 HG13 0.13 0.02 -0.21 -0.04 0.97 0.87 1b3bB1 VAL 107 HG23 -0.59 -0.00 -0.21 -0.04 0.95 0.10 1b3bB1 ARG 108 H 0.00 0.56 0.25 -0.55 8.46 8.72 1b3bB1 ARG 108 HA 0.14 0.27 0.61 -0.75 4.34 4.60 1b3bB1 ARG 108 HB2 0.02 0.01 0.28 -0.04 1.90 2.17 1b3bB1 ARG 108 HB3 0.04 -0.02 0.24 -0.04 1.80 2.01 1b3bB1 ARG 108 HG2 0.15 -0.05 0.05 -0.04 1.67 1.78 1b3bB1 ARG 108 HG3 0.18 0.08 0.11 -0.04 1.67 2.00 1b3bB1 ARG 108 HD2 0.04 -0.04 0.09 -0.04 3.22 3.27 1b3bB1 ARG 108 HD3 0.08 0.29 0.11 -0.04 3.22 3.67 1b3bB1 VAL 109 H 0.13 0.36 -0.07 -0.55 8.24 8.11 1b3bB1 VAL 109 HA 0.13 0.08 0.42 -0.75 4.13 4.01 1b3bB1 VAL 109 HB 0.35 0.14 -0.29 -0.04 2.12 2.28 1b3bB1 VAL 109 HG13 -0.13 0.02 -0.29 -0.04 0.97 0.53 1b3bB1 VAL 109 HG23 0.08 -0.02 -0.26 -0.04 0.95 0.71 1b3bB1 ASP 110 H 0.06 0.21 0.02 -0.55 8.40 8.14 1b3bB1 ASP 110 HA -0.03 0.24 0.87 -0.75 4.63 4.96 1b3bB1 ASP 110 HB2 -0.03 0.03 0.07 -0.04 2.71 2.74 1b3bB1 ASP 110 HB3 0.00 0.02 0.18 -0.04 2.70 2.86 1b3bB1 PRO 111 HA -0.06 0.05 0.35 -0.51 4.44 4.27 1b3bB1 PRO 111 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 1b3bB1 PRO 111 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1b3bB1 PRO 111 HG2 0.04 -0.05 0.17 -0.04 2.03 2.15 1b3bB1 PRO 111 HG3 0.12 0.19 0.20 -0.04 2.03 2.49 1b3bB1 PRO 111 HD2 -0.00 0.09 0.31 -0.04 3.68 4.04 1b3bB1 PRO 111 HD3 0.02 0.23 -0.07 -0.04 3.65 3.79 1b3bB1 LYS 112 H -0.00 0.10 -0.24 -0.55 8.42 7.71 1b3bB1 LYS 112 HA 0.01 0.09 0.35 -0.75 4.32 4.01 1b3bB1 LYS 112 HB2 -0.00 -0.01 -0.01 -0.04 1.87 1.81 1b3bB1 LYS 112 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 1b3bB1 LYS 112 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 1b3bB1 LYS 112 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.45 1b3bB1 LYS 112 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1b3bB1 LYS 112 HD3 0.00 0.03 0.03 -0.04 1.68 1.71 1b3bB1 LYS 112 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1b3bB1 LYS 112 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1b3bB1 LYS 113 H 0.00 0.46 -0.40 -0.55 8.42 7.93 1b3bB1 LYS 113 HA 0.01 0.15 0.75 -0.75 4.32 4.47 1b3bB1 LYS 113 HB2 0.03 0.05 0.04 -0.04 1.87 1.95 1b3bB1 LYS 113 HB3 0.02 -0.02 0.14 -0.04 1.79 1.89 1b3bB1 LYS 113 HG2 0.00 -0.12 -0.10 -0.04 1.46 1.21 1b3bB1 LYS 113 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1b3bB1 LYS 113 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.64 1b3bB1 LYS 113 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 1b3bB1 LYS 113 HE2 0.00 0.07 -0.22 -0.04 2.99 2.80 1b3bB1 LYS 113 HE3 -0.00 -0.05 -0.08 -0.04 2.99 2.82 1b3bB1 LEU 114 H -0.00 0.62 -0.14 -0.55 8.37 8.30 1b3bB1 LEU 114 HA 0.01 0.11 0.95 -0.75 4.35 4.66 1b3bB1 LEU 114 HB2 -0.05 0.10 0.07 -0.04 1.64 1.72 1b3bB1 LEU 114 HB3 -0.06 -0.08 -0.08 -0.04 1.64 1.38 1b3bB1 LEU 114 HG 0.03 0.00 -0.26 -0.04 1.64 1.38 1b3bB1 LEU 114 HD13 -0.21 -0.00 -0.20 -0.04 0.93 0.48 1b3bB1 LEU 114 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 1b3bB1 SER 115 H -0.01 0.06 0.18 -0.55 8.46 8.15 1b3bB1 SER 115 HA 0.01 0.21 0.56 -0.75 4.49 4.52 1b3bB1 SER 115 HB2 0.00 0.11 0.15 -0.04 3.95 4.17 1b3bB1 SER 115 HB3 0.00 0.08 0.19 -0.04 3.93 4.16 1b3bB1 ARG 116 H 0.02 0.23 0.18 -0.55 8.46 8.33 1b3bB1 ARG 116 HA 0.09 0.10 0.32 -0.75 4.34 4.10 1b3bB1 ARG 116 HB2 0.07 0.07 0.14 -0.04 1.90 2.14 1b3bB1 ARG 116 HB3 0.05 -0.03 0.13 -0.04 1.80 1.91 1b3bB1 ARG 116 HG2 0.13 0.04 -0.06 -0.04 1.67 1.74 1b3bB1 ARG 116 HG3 0.22 -0.02 -0.13 -0.04 1.67 1.70 1b3bB1 ARG 116 HD2 0.21 -0.01 0.02 -0.04 3.22 3.39 1b3bB1 ARG 116 HD3 0.10 0.03 0.01 -0.04 3.22 3.33 1b3bB1 ASN 117 H -0.01 0.05 -0.28 -0.55 8.53 7.74 1b3bB1 ASN 117 HA -0.12 0.12 0.41 -0.75 4.76 4.41 1b3bB1 ASN 117 HB2 -0.04 -0.10 0.09 -0.04 2.88 2.78 1b3bB1 ASN 117 HB3 -0.07 0.10 -0.02 -0.04 2.79 2.76 1b3bB1 ASN 117 HD21 -0.02 0.04 0.00 -0.04 7.03 7.02 1b3bB1 ASN 117 HD22 -0.04 0.05 -0.00 -0.04 7.74 7.70 1b3bB1 GLU 118 H -0.06 -0.01 -0.09 -0.55 8.60 7.89 1b3bB1 GLU 118 HA -0.10 0.13 0.39 -0.75 4.29 3.96 1b3bB1 GLU 118 HB2 -0.05 -0.04 0.20 -0.04 2.09 2.17 1b3bB1 GLU 118 HB3 -0.06 0.08 0.03 -0.04 1.99 1.99 1b3bB1 GLU 118 HG2 -0.02 0.11 0.17 -0.04 2.34 2.56 1b3bB1 GLU 118 HG3 -0.03 -0.04 0.16 -0.04 2.34 2.39 1b3bB1 LEU 119 H -0.09 0.79 -0.25 -0.55 8.37 8.26 1b3bB1 LEU 119 HA -0.20 0.01 0.31 -0.75 4.35 3.71 1b3bB1 LEU 119 HB2 -0.04 0.03 -0.10 -0.04 1.64 1.49 1b3bB1 LEU 119 HB3 0.03 0.09 0.01 -0.04 1.64 1.73 1b3bB1 LEU 119 HG 0.12 -0.03 -0.20 -0.04 1.64 1.49 1b3bB1 LEU 119 HD13 -0.19 0.01 -0.02 -0.04 0.93 0.69 1b3bB1 LEU 119 HD23 0.23 -0.00 -0.06 -0.04 0.89 1.02 1b3bB1 GLU 120 H -0.40 0.53 -0.15 -0.55 8.60 8.04 1b3bB1 GLU 120 HA -1.61 -0.01 0.42 -0.75 4.29 2.34 1b3bB1 GLU 120 HB2 -1.69 -0.00 0.13 -0.04 2.09 0.48 1b3bB1 GLU 120 HB3 -0.68 0.11 0.21 -0.04 1.99 1.59 1b3bB1 GLU 120 HG2 -1.06 -0.01 -0.21 -0.04 2.34 1.03 1b3bB1 GLU 120 HG3 -3.36 -0.03 0.02 -0.04 2.34 -1.08 1b3bB1 ARG 121 H -0.32 0.61 -0.07 -0.55 8.46 8.12 1b3bB1 ARG 121 HA -0.21 0.02 0.39 -0.75 4.34 3.78 1b3bB1 ARG 121 HB2 -0.16 0.10 0.19 -0.04 1.90 1.99 1b3bB1 ARG 121 HB3 -0.10 -0.02 -0.03 -0.04 1.80 1.61 1b3bB1 ARG 121 HG2 -0.10 -0.01 0.04 -0.04 1.67 1.56 1b3bB1 ARG 121 HG3 -0.15 -0.02 0.02 -0.04 1.67 1.48 1b3bB1 ARG 121 HD2 -0.06 0.04 0.02 -0.04 3.22 3.18 1b3bB1 ARG 121 HD3 -0.07 -0.02 -0.03 -0.04 3.22 3.07 1b3bB1 LEU 122 H -0.19 0.69 -0.08 -0.55 8.37 8.24 1b3bB1 LEU 122 HA 0.00 0.01 0.33 -0.75 4.35 3.94 1b3bB1 LEU 122 HB2 -0.37 -0.02 0.02 -0.04 1.64 1.23 1b3bB1 LEU 122 HB3 -0.28 0.09 0.10 -0.04 1.64 1.52 1b3bB1 LEU 122 HG 0.06 -0.04 -0.13 -0.04 1.64 1.48 1b3bB1 LEU 122 HD13 -1.06 -0.01 -0.14 -0.04 0.93 -0.32 1b3bB1 LEU 122 HD23 -0.38 0.00 -0.28 -0.04 0.89 0.19 1b3bB1 SER 123 H -0.12 0.53 -0.36 -0.55 8.46 7.97 1b3bB1 SER 123 HA 0.38 -0.04 0.32 -0.75 4.49 4.39 1b3bB1 SER 123 HB2 -0.07 0.18 0.24 -0.04 3.95 4.25 1b3bB1 SER 123 HB3 0.05 -0.02 -0.06 -0.04 3.93 3.86 1b3bB1 ARG 124 H -0.08 0.56 -0.10 -0.55 8.46 8.28 1b3bB1 ARG 124 HA 0.16 0.03 0.39 -0.75 4.34 4.16 1b3bB1 ARG 124 HB2 -0.06 0.06 0.13 -0.04 1.90 1.99 1b3bB1 ARG 124 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 1b3bB1 ARG 124 HG2 -0.09 -0.06 -0.03 -0.04 1.67 1.45 1b3bB1 ARG 124 HG3 -0.27 0.28 0.02 -0.04 1.67 1.66 1b3bB1 ARG 124 HD2 -0.13 -0.02 -0.04 -0.04 3.22 2.99 1b3bB1 ARG 124 HD3 -0.05 0.02 -0.03 -0.04 3.22 3.12 1b3bB1 ARG 125 H -0.02 0.63 -0.03 -0.55 8.46 8.48 1b3bB1 ARG 125 HA -0.05 0.03 0.33 -0.75 4.34 3.90 1b3bB1 ARG 125 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 1b3bB1 ARG 125 HB3 -0.06 0.05 0.07 -0.04 1.80 1.82 1b3bB1 ARG 125 HG2 0.24 0.23 -0.05 -0.04 1.67 2.05 1b3bB1 ARG 125 HG3 -0.09 -0.07 -0.24 -0.04 1.67 1.23 1b3bB1 ARG 125 HD2 -0.02 -0.04 0.08 -0.04 3.22 3.20 1b3bB1 ARG 125 HD3 0.04 -0.01 0.03 -0.04 3.22 3.24 1b3bB1 PHE 126 H -0.11 0.61 -0.22 -0.55 8.34 8.07 1b3bB1 PHE 126 HA -0.93 -0.00 0.35 -0.75 4.62 3.29 1b3bB1 PHE 126 HB2 -0.51 -0.01 0.01 -0.04 3.15 2.60 1b3bB1 PHE 126 HB3 0.03 0.12 0.08 -0.04 3.06 3.25 1b3bB1 PHE 126 HD2 0.05 0.01 -0.10 -0.04 7.28 7.20 1b3bB1 PHE 126 HE2 0.02 -0.05 -0.14 -0.04 7.38 7.17 1b3bB1 PHE 126 HZ 0.01 0.12 -0.04 -0.04 7.32 7.38 1b3bB1 PHE 127 H 0.28 0.54 -0.16 -0.55 8.34 8.45 1b3bB1 PHE 127 HA -0.58 -0.02 0.30 -0.75 4.62 3.57 1b3bB1 PHE 127 HB2 0.23 0.14 0.13 -0.04 3.15 3.61 1b3bB1 PHE 127 HB3 0.05 0.06 -0.03 -0.04 3.06 3.11 1b3bB1 PHE 127 HD2 -0.50 -0.00 -0.08 -0.04 7.28 6.66 1b3bB1 PHE 127 HE2 -0.44 -0.02 -0.11 -0.04 7.38 6.77 1b3bB1 PHE 127 HZ -0.32 0.17 -0.10 -0.04 7.32 7.03 1b3bB1 SER 128 H -0.03 0.48 -0.45 -0.55 8.46 7.91 1b3bB1 SER 128 HA -0.03 0.04 0.45 -0.75 4.49 4.20 1b3bB1 SER 128 HB2 -0.05 0.10 0.08 -0.04 3.95 4.04 1b3bB1 SER 128 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.84 1b3bB1 GLU 129 H -0.26 0.40 -0.28 -0.55 8.60 7.92 1b3bB1 GLU 129 HA -0.11 0.09 0.57 -0.75 4.29 4.09 1b3bB1 GLU 129 HB2 -0.27 0.11 0.17 -0.04 2.09 2.06 1b3bB1 GLU 129 HB3 -0.07 -0.10 -0.03 -0.04 1.99 1.75 1b3bB1 GLU 129 HG2 -0.12 0.23 0.03 -0.04 2.34 2.44 1b3bB1 GLU 129 HG3 -0.05 -0.13 -0.08 -0.04 2.34 2.03 1b3bB1 ILE 130 H -0.52 0.50 -0.04 -0.55 8.25 7.64 1b3bB1 ILE 130 HA -0.25 0.11 0.56 -0.75 4.18 3.85 1b3bB1 ILE 130 HB -0.39 -0.04 0.03 -0.04 1.89 1.45 1b3bB1 ILE 130 HG12 -1.25 0.05 -0.14 -0.04 1.49 0.11 1b3bB1 ILE 130 HG13 -0.90 0.18 -0.18 -0.04 1.21 0.26 1b3bB1 ILE 130 HG23 -0.45 0.01 -0.15 -0.04 0.93 0.30 1b3bB1 ILE 130 HD13 -0.72 -0.02 -0.14 -0.04 0.88 -0.04 1b3bB1 GLN 131 H -0.31 0.20 -0.77 -0.55 8.47 7.04 1b3bB1 GLN 131 HA -0.41 -0.00 0.31 -0.75 4.36 3.51 1b3bB1 GLN 131 HB2 -0.15 0.16 0.14 -0.04 2.15 2.26 1b3bB1 GLN 131 HB3 -0.09 0.08 -0.01 -0.04 2.02 1.96 1b3bB1 GLN 131 HG2 0.07 0.02 -0.20 -0.04 2.40 2.25 1b3bB1 GLN 131 HG3 0.20 -0.05 0.00 -0.04 2.39 2.50 1b3bB1 GLN 131 HE21 0.19 -0.01 -0.03 -0.04 6.97 7.08 1b3bB1 GLN 131 HE22 0.46 -0.03 -0.04 -0.04 7.69 8.04 1b3bB1 VAL 132 H -0.13 0.18 -0.40 -0.55 8.24 7.34 1b3bB1 VAL 132 HA -0.05 0.05 0.29 -0.75 4.13 3.67 1b3bB1 VAL 132 HB -0.07 -0.02 -0.06 -0.04 2.12 1.93 1b3bB1 VAL 132 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.87 1b3bB1 VAL 132 HG23 -0.06 0.02 0.03 -0.04 0.95 0.90 1b3bB1 ILE 133 H -0.16 0.29 -0.42 -0.55 8.25 7.41 1b3bB1 ILE 133 HA -0.07 0.17 0.81 -0.75 4.18 4.34 1b3bB1 ILE 133 HB -0.15 0.04 -0.02 -0.04 1.89 1.73 1b3bB1 ILE 133 HG12 -0.06 0.04 -0.13 -0.04 1.49 1.29 1b3bB1 ILE 133 HG13 -0.09 -0.08 -0.17 -0.04 1.21 0.83 1b3bB1 ILE 133 HG23 -0.08 -0.02 -0.09 -0.04 0.93 0.69 1b3bB1 ILE 133 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.68 1b3bB1 ILE 134 H -0.24 0.21 -0.05 -0.55 8.25 7.62 1b3bB1 ILE 134 HA -0.18 0.08 0.66 -0.75 4.18 3.98 1b3bB1 ILE 134 HB -0.41 0.02 0.17 -0.04 1.89 1.62 1b3bB1 ILE 134 HG12 -0.47 0.24 -0.00 -0.04 1.49 1.22 1b3bB1 ILE 134 HG13 -0.44 0.12 0.04 -0.04 1.21 0.89 1b3bB1 ILE 134 HG23 -0.36 -0.03 -0.08 -0.04 0.93 0.42 1b3bB1 ILE 134 HD13 -1.27 -0.02 -0.11 -0.04 0.88 -0.56 1b3bB1 GLY 135 H -0.19 0.57 0.32 -0.55 8.43 8.59 1b3bB1 GLY 135 HA2 -0.01 0.08 0.37 -0.51 4.01 3.95 1b3bB1 GLY 135 HA3 0.04 0.14 0.48 -0.51 4.01 4.16 1b3bB1 PRO 136 HA 0.07 0.22 0.33 -0.51 4.44 4.54 1b3bB1 PRO 136 HB2 -0.29 0.09 -0.05 -0.04 2.28 1.99 1b3bB1 PRO 136 HB3 0.08 -0.06 -0.11 -0.04 2.02 1.89 1b3bB1 PRO 136 HG2 -0.02 0.06 -0.02 -0.04 2.03 2.00 1b3bB1 PRO 136 HG3 0.13 0.05 0.01 -0.04 2.03 2.18 1b3bB1 PRO 136 HD2 0.21 0.14 0.18 -0.04 3.68 4.17 1b3bB1 PRO 136 HD3 0.28 0.09 0.12 -0.04 3.65 4.10 1b3bB1 TYR 137 H 0.13 0.02 -0.49 -0.55 8.29 7.41 1b3bB1 TYR 137 HA 0.29 0.26 0.77 -0.75 4.56 5.12 1b3bB1 TYR 137 HB2 0.13 -0.03 -0.04 -0.04 3.06 3.08 1b3bB1 TYR 137 HB3 0.15 0.03 0.11 -0.04 2.98 3.23 1b3bB1 TYR 137 HD2 0.27 0.02 -0.03 -0.04 7.15 7.36 1b3bB1 TYR 137 HE2 0.07 -0.00 -0.04 -0.04 6.85 6.84 1b3bB1 ASN 138 H 0.04 0.30 -0.40 -0.55 8.53 7.91 1b3bB1 ASN 138 HA 0.03 0.18 0.85 -0.75 4.76 5.07 1b3bB1 ASN 138 HB2 0.01 -0.12 -0.22 -0.04 2.88 2.51 1b3bB1 ASN 138 HB3 -0.03 0.19 -0.10 -0.04 2.79 2.81 1b3bB1 ASN 138 HD21 0.05 -0.05 -0.10 -0.04 7.03 6.89 1b3bB1 ASN 138 HD22 0.04 0.16 -0.18 -0.04 7.74 7.72 1b3bB1 ASP 139 H -0.10 0.32 0.21 -0.55 8.40 8.29 1b3bB1 ASP 139 HA -0.17 0.33 0.74 -0.75 4.63 4.78 1b3bB1 ASP 139 HB2 -0.12 0.11 -0.28 -0.04 2.71 2.38 1b3bB1 ASP 139 HB3 -0.18 -0.14 0.08 -0.04 2.70 2.42 1b3bB1 ILE 140 H -0.30 0.55 0.09 -0.55 8.25 8.04 1b3bB1 ILE 140 HA -0.17 0.38 0.98 -0.75 4.18 4.62 1b3bB1 ILE 140 HB -0.57 -0.11 0.10 -0.04 1.89 1.27 1b3bB1 ILE 140 HG12 -0.22 0.12 -0.06 -0.04 1.49 1.29 1b3bB1 ILE 140 HG13 -0.32 -0.12 -0.36 -0.04 1.21 0.37 1b3bB1 ILE 140 HG23 -0.18 -0.00 -0.40 -0.04 0.93 0.30 1b3bB1 ILE 140 HD13 -1.32 0.04 -0.08 -0.04 0.88 -0.52 1b3bB1 PRO 141 HA -0.08 0.31 0.38 -0.51 4.44 4.53 1b3bB1 PRO 141 HB2 0.01 -0.08 -0.09 -0.04 2.28 2.07 1b3bB1 PRO 141 HB3 0.02 -0.03 0.00 -0.04 2.02 1.97 1b3bB1 PRO 141 HG2 0.37 -0.03 -0.03 -0.04 2.03 2.30 1b3bB1 PRO 141 HG3 -0.08 0.01 -0.08 -0.04 2.03 1.84 1b3bB1 PRO 141 HD2 0.03 0.52 0.34 -0.04 3.68 4.54 1b3bB1 PRO 141 HD3 -0.12 0.38 0.05 -0.04 3.65 3.91 1b3bB1 ALA 142 H -0.03 0.27 0.18 -0.55 8.40 8.27 1b3bB1 ALA 142 HA -0.03 0.18 0.47 -0.75 4.34 4.22 1b3bB1 ALA 142 HB3 -0.07 0.01 -0.16 -0.04 1.41 1.15 1b3bB1 PRO 143 HA -0.01 0.05 0.50 -0.51 4.44 4.48 1b3bB1 PRO 143 HB2 -0.02 0.16 -0.03 -0.04 2.28 2.35 1b3bB1 PRO 143 HB3 -0.03 -0.08 -0.15 -0.04 2.02 1.71 1b3bB1 PRO 143 HG2 -0.02 0.00 0.03 -0.04 2.03 1.99 1b3bB1 PRO 143 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 1b3bB1 PRO 143 HD2 -0.03 0.06 0.05 -0.04 3.68 3.72 1b3bB1 PRO 143 HD3 -0.02 0.39 0.11 -0.04 3.65 4.09 1b3bB1 ASP 144 H -0.02 0.13 0.12 -0.55 8.40 8.08 1b3bB1 ASP 144 HA 0.00 0.11 0.59 -0.75 4.63 4.58 1b3bB1 ASP 144 HB2 -0.00 -0.03 -0.29 -0.04 2.71 2.34 1b3bB1 ASP 144 HB3 -0.00 0.18 -0.06 -0.04 2.70 2.78 1b3bB1 VAL 145 H 0.03 0.15 0.14 -0.55 8.24 8.01 1b3bB1 VAL 145 HA 0.05 0.05 0.61 -0.75 4.13 4.09 1b3bB1 VAL 145 HB 0.09 -0.03 0.18 -0.04 2.12 2.32 1b3bB1 VAL 145 HG13 0.15 0.02 -0.03 -0.04 0.97 1.07 1b3bB1 VAL 145 HG23 0.04 0.01 0.07 -0.04 0.95 1.03 1b3bB1 ASN 146 H 0.06 0.15 0.33 -0.55 8.53 8.52 1b3bB1 ASN 146 HA 0.08 -0.01 0.41 -0.75 4.76 4.48 1b3bB1 ASN 146 HB2 0.17 0.33 0.23 -0.04 2.88 3.58 1b3bB1 ASN 146 HB3 0.19 -0.06 0.41 -0.04 2.79 3.28 1b3bB1 ASN 146 HD21 0.02 -0.13 0.13 -0.04 7.03 7.01 1b3bB1 ASN 146 HD22 0.10 0.73 0.36 -0.04 7.74 8.89 1b3bB1 THR 147 H 0.02 0.42 -0.05 -0.55 8.28 8.11 1b3bB1 THR 147 HA 0.04 0.13 0.79 -0.75 4.39 4.60 1b3bB1 THR 147 HB -0.06 -0.00 -0.03 -0.04 4.32 4.18 1b3bB1 THR 147 HG23 -0.36 0.02 -0.23 -0.04 1.22 0.62 1b3bB1 ASN 148 H -0.08 0.09 0.19 -0.55 8.53 8.18 1b3bB1 ASN 148 HA -0.06 0.30 0.83 -0.75 4.76 5.09 1b3bB1 ASN 148 HB2 -0.08 -0.09 0.20 -0.04 2.88 2.87 1b3bB1 ASN 148 HB3 -0.04 0.15 -0.11 -0.04 2.79 2.75 1b3bB1 ASN 148 HD21 -0.09 0.07 -0.03 -0.04 7.03 6.94 1b3bB1 ASN 148 HD22 -0.06 0.08 -0.02 -0.04 7.74 7.70 1b3bB1 ALA 149 H -0.09 0.19 0.16 -0.55 8.40 8.11 1b3bB1 ALA 149 HA -0.11 0.42 0.43 -0.75 4.34 4.32 1b3bB1 ALA 149 HB3 -0.10 -0.00 0.02 -0.04 1.41 1.28 1b3bB1 ASP 150 H -0.23 0.02 -0.31 -0.55 8.40 7.34 1b3bB1 ASP 150 HA -0.47 0.13 0.37 -0.75 4.63 3.90 1b3bB1 ASP 150 HB2 -0.34 -0.09 0.05 -0.04 2.71 2.28 1b3bB1 ASP 150 HB3 -0.73 0.08 -0.07 -0.04 2.70 1.94 1b3bB1 VAL 151 H -0.36 -0.00 -0.11 -0.55 8.24 7.21 1b3bB1 VAL 151 HA -0.42 0.09 0.42 -0.75 4.13 3.47 1b3bB1 VAL 151 HB -0.15 -0.13 0.20 -0.04 2.12 2.00 1b3bB1 VAL 151 HG13 -0.23 0.04 -0.16 -0.04 0.97 0.57 1b3bB1 VAL 151 HG23 0.14 0.02 0.05 -0.04 0.95 1.12 1b3bB1 ILE 152 H -0.23 0.68 -0.05 -0.55 8.25 8.11 1b3bB1 ILE 152 HA -0.07 0.01 0.20 -0.75 4.18 3.56 1b3bB1 ILE 152 HB -0.12 0.02 -0.03 -0.04 1.89 1.72 1b3bB1 ILE 152 HG12 -0.06 -0.10 -0.19 -0.04 1.49 1.10 1b3bB1 ILE 152 HG13 -0.03 0.13 -0.14 -0.04 1.21 1.13 1b3bB1 ILE 152 HG23 -0.04 0.02 -0.53 -0.04 0.93 0.33 1b3bB1 ILE 152 HD13 0.11 -0.02 -0.34 -0.04 0.88 0.59 1b3bB1 ALA 153 H -0.27 0.60 -0.32 -0.55 8.40 7.87 1b3bB1 ALA 153 HA -0.08 0.02 0.34 -0.75 4.34 3.86 1b3bB1 ALA 153 HB3 -0.24 0.04 0.09 -0.04 1.41 1.26 1b3bB1 TRP 154 H -0.26 0.39 -0.23 -0.55 7.97 7.32 1b3bB1 TRP 154 HA -0.07 -0.02 0.38 -0.75 4.62 4.16 1b3bB1 TRP 154 HB2 -0.30 0.24 0.20 -0.04 3.23 3.33 1b3bB1 TRP 154 HB3 -0.13 -0.03 -0.05 -0.04 3.23 2.98 1b3bB1 TRP 154 HD1 -0.05 -0.01 -0.01 -0.04 7.22 7.11 1b3bB1 TRP 154 HE1 -0.04 -0.02 -0.02 -0.04 10.20 10.07 1b3bB1 TRP 154 HE3 -0.17 0.03 0.04 -0.04 7.59 7.45 1b3bB1 TRP 154 HZ2 -0.04 -0.02 -0.04 -0.04 7.44 7.30 1b3bB1 TRP 154 HZ3 -0.05 -0.02 -0.16 -0.04 7.13 6.85 1b3bB1 TRP 154 HH2 -0.04 -0.02 -0.04 -0.04 7.19 7.05 1b3bB1 TYR 155 H -0.20 0.43 -0.18 -0.55 8.29 7.79 1b3bB1 TYR 155 HA -0.26 0.02 0.31 -0.75 4.56 3.87 1b3bB1 TYR 155 HB2 -0.48 0.20 0.09 -0.04 3.06 2.83 1b3bB1 TYR 155 HB3 -1.69 0.01 -0.11 -0.04 2.98 1.15 1b3bB1 TYR 155 HD2 -0.26 0.01 -0.11 -0.04 7.15 6.75 1b3bB1 TYR 155 HE2 0.15 0.07 -0.08 -0.04 6.85 6.95 1b3bB1 MET 156 H -0.00 0.57 -0.14 -0.55 8.47 8.35 1b3bB1 MET 156 HA 0.11 -0.07 0.31 -0.75 4.52 4.12 1b3bB1 MET 156 HB2 0.02 0.07 0.05 -0.04 2.15 2.25 1b3bB1 MET 156 HB3 0.03 0.15 0.13 -0.04 2.03 2.30 1b3bB1 MET 156 HG2 0.10 -0.23 0.13 -0.04 2.63 2.59 1b3bB1 MET 156 HG3 0.05 0.16 0.06 -0.04 2.56 2.79 1b3bB1 MET 156 HE3 0.03 0.05 0.02 -0.04 2.10 2.17 1b3bB1 ASP 157 H 0.09 0.64 -0.15 -0.55 8.40 8.44 1b3bB1 ASP 157 HA 0.08 -0.04 0.43 -0.75 4.63 4.34 1b3bB1 ASP 157 HB2 0.09 -0.01 0.10 -0.04 2.71 2.85 1b3bB1 ASP 157 HB3 0.15 0.11 0.18 -0.04 2.70 3.09 1b3bB1 THR 158 H 0.14 0.72 -0.04 -0.55 8.28 8.55 1b3bB1 THR 158 HA 0.09 -0.03 0.32 -0.75 4.39 4.01 1b3bB1 THR 158 HB 0.27 0.08 0.11 -0.04 4.32 4.73 1b3bB1 THR 158 HG23 0.12 -0.00 -0.09 -0.04 1.22 1.20 1b3bB1 TYR 159 H 0.32 0.67 -0.06 -0.55 8.29 8.66 1b3bB1 TYR 159 HA 0.08 0.06 0.42 -0.75 4.56 4.36 1b3bB1 TYR 159 HB2 0.31 0.05 0.05 -0.04 3.06 3.43 1b3bB1 TYR 159 HB3 0.12 -0.03 0.13 -0.04 2.98 3.15 1b3bB1 TYR 159 HD2 0.04 -0.06 -0.01 -0.04 7.15 7.08 1b3bB1 TYR 159 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 1b3bB1 SER 160 H 0.13 0.52 -0.04 -0.55 8.46 8.52 1b3bB1 SER 160 HA -0.19 0.18 0.41 -0.75 4.49 4.13 1b3bB1 SER 160 HB2 0.04 0.16 0.16 -0.04 3.95 4.27 1b3bB1 SER 160 HB3 0.01 -0.08 -0.20 -0.04 3.93 3.62 1b3bB1 MET 161 H 0.01 0.60 -0.16 -0.55 8.47 8.38 1b3bB1 MET 161 HA -0.02 -0.00 0.44 -0.75 4.52 4.18 1b3bB1 MET 161 HB2 0.02 0.10 0.04 -0.04 2.15 2.27 1b3bB1 MET 161 HB3 0.00 -0.06 0.06 -0.04 2.03 1.99 1b3bB1 MET 161 HG2 0.03 0.11 0.05 -0.04 2.63 2.78 1b3bB1 MET 161 HG3 0.03 -0.07 -0.05 -0.04 2.56 2.42 1b3bB1 MET 161 HE3 0.02 -0.02 -0.12 -0.04 2.10 1.94 1b3bB1 ASN 162 H -0.06 0.33 -0.43 -0.55 8.53 7.83 1b3bB1 ASN 162 HA -0.04 0.02 0.61 -0.75 4.76 4.59 1b3bB1 ASN 162 HB2 -0.01 0.12 0.32 -0.04 2.88 3.27 1b3bB1 ASN 162 HB3 -0.07 -0.03 0.01 -0.04 2.79 2.65 1b3bB1 ASN 162 HD21 0.01 -0.06 0.00 -0.04 7.03 6.94 1b3bB1 ASN 162 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 1b3bB1 VAL 163 H -0.34 0.83 0.20 -0.55 8.24 8.38 1b3bB1 VAL 163 HA -0.24 0.05 0.44 -0.75 4.13 3.63 1b3bB1 VAL 163 HB -0.70 0.02 0.01 -0.04 2.12 1.40 1b3bB1 VAL 163 HG13 -0.30 -0.02 0.03 -0.04 0.97 0.64 1b3bB1 VAL 163 HG23 -1.16 0.11 0.01 -0.04 0.95 -0.13 1b3bB1 GLY 164 H -0.17 0.25 -0.45 -0.55 8.43 7.50 1b3bB1 GLY 164 HA2 -0.04 -0.01 0.21 -0.51 4.01 3.65 1b3bB1 GLY 164 HA3 -0.03 0.11 0.63 -0.51 4.01 4.20 1b3bB1 HIS 165 H -0.26 0.45 0.07 -0.55 8.41 8.13 1b3bB1 HIS 165 HA -0.00 -0.05 0.37 -0.75 4.63 4.19 1b3bB1 HIS 165 HB2 0.00 -0.05 0.06 -0.04 3.26 3.24 1b3bB1 HIS 165 HB3 -0.01 0.24 -0.03 -0.04 3.20 3.37 1b3bB1 HIS 165 HD2 -0.02 0.08 -0.27 -0.04 6.97 6.72 1b3bB1 HIS 165 HE1 0.02 -0.03 -0.09 -0.04 7.75 7.61 1b3bB1 THR 166 H 0.12 0.10 0.09 -0.55 8.28 8.04 1b3bB1 THR 166 HA 0.06 -0.08 0.40 -0.75 4.39 4.02 1b3bB1 THR 166 HB 0.06 -0.03 0.07 -0.04 4.32 4.39 1b3bB1 THR 166 HG23 0.08 0.01 0.08 -0.04 1.22 1.35 1b3bB1 VAL 167 H 0.10 -0.05 0.24 -0.55 8.24 7.98 1b3bB1 VAL 167 HA 0.17 0.32 0.92 -0.75 4.13 4.79 1b3bB1 VAL 167 HB 0.23 -0.16 0.21 -0.04 2.12 2.37 1b3bB1 VAL 167 HG13 0.26 -0.10 -0.08 -0.04 0.97 1.01 1b3bB1 VAL 167 HG23 -0.04 0.08 -0.05 -0.04 0.95 0.89 1b3bB1 LEU 168 H 0.13 0.07 0.19 -0.55 8.37 8.21 1b3bB1 LEU 168 HA 0.09 -0.04 0.37 -0.75 4.35 4.02 1b3bB1 LEU 168 HB2 0.08 0.07 0.20 -0.04 1.64 1.96 1b3bB1 LEU 168 HB3 0.08 -0.10 -0.04 -0.04 1.64 1.54 1b3bB1 LEU 168 HG 0.09 0.06 -0.50 -0.04 1.64 1.25 1b3bB1 LEU 168 HD13 0.10 0.05 -0.07 -0.04 0.93 0.97 1b3bB1 LEU 168 HD23 0.12 -0.03 -0.13 -0.04 0.89 0.82 1b3bB1 GLY 169 H 0.14 -0.06 -0.66 -0.55 8.43 7.31 1b3bB1 GLY 169 HA2 0.16 0.25 0.85 -0.51 4.01 4.77 1b3bB1 GLY 169 HA3 0.12 0.12 0.24 -0.51 4.01 3.98 1b3bB1 ILE 170 H 0.14 -0.09 -0.05 -0.55 8.25 7.70 1b3bB1 ILE 170 HA 0.01 0.15 0.40 -0.75 4.18 3.99 1b3bB1 ILE 170 HB 0.16 -0.04 0.04 -0.04 1.89 2.01 1b3bB1 ILE 170 HG12 -0.81 -0.01 -0.05 -0.04 1.49 0.57 1b3bB1 ILE 170 HG13 0.01 0.01 -0.09 -0.04 1.21 1.11 1b3bB1 ILE 170 HG23 0.13 -0.02 -0.14 -0.04 0.93 0.86 1b3bB1 ILE 170 HD13 -0.44 0.04 -0.01 -0.04 0.88 0.43 1b3bB1 VAL 171 H 0.06 0.14 -0.31 -0.55 8.24 7.59 1b3bB1 VAL 171 HA -0.03 0.42 0.56 -0.75 4.13 4.32 1b3bB1 VAL 171 HB -0.01 0.02 -0.19 -0.04 2.12 1.90 1b3bB1 VAL 171 HG13 -0.11 -0.04 -0.38 -0.04 0.97 0.41 1b3bB1 VAL 171 HG23 -0.00 -0.03 -0.21 -0.04 0.95 0.66 1b3bB1 THR 172 H -0.04 0.44 0.15 -0.55 8.28 8.28 1b3bB1 THR 172 HA 0.03 0.24 0.81 -0.75 4.39 4.72 1b3bB1 THR 172 HB 0.00 -0.20 0.16 -0.04 4.32 4.25 1b3bB1 THR 172 HG23 0.04 0.06 -0.12 -0.04 1.22 1.16 1b3bB1 GLY 173 H -0.00 0.16 0.14 -0.55 8.43 8.18 1b3bB1 GLY 173 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.76 1b3bB1 GLY 173 HA3 -0.03 0.05 0.48 -0.51 4.01 4.01 1b3bB1 LYS 174 H -0.01 0.11 -0.23 -0.55 8.42 7.73 1b3bB1 LYS 174 HA -0.06 0.11 0.42 -0.75 4.32 4.03 1b3bB1 LYS 174 HB2 -0.01 0.03 -0.37 -0.04 1.87 1.48 1b3bB1 LYS 174 HB3 -0.04 0.11 -0.18 -0.04 1.79 1.64 1b3bB1 LYS 174 HG2 -0.03 -0.08 -0.36 -0.04 1.46 0.95 1b3bB1 LYS 174 HG3 0.00 0.04 -0.43 -0.04 1.46 1.03 1b3bB1 LYS 174 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1b3bB1 LYS 174 HD3 0.03 -0.12 -0.11 -0.04 1.68 1.45 1b3bB1 LYS 174 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 1b3bB1 LYS 174 HE3 0.06 0.01 0.19 -0.04 2.99 3.21 1b3bB1 PRO 175 HA -0.07 -0.02 0.37 -0.51 4.44 4.21 1b3bB1 PRO 175 HB2 -0.08 0.05 -0.19 -0.04 2.28 2.01 1b3bB1 PRO 175 HB3 -0.09 -0.01 -0.01 -0.04 2.02 1.87 1b3bB1 PRO 175 HG2 -0.12 0.11 -0.04 -0.04 2.03 1.93 1b3bB1 PRO 175 HG3 -0.13 -0.07 -0.12 -0.04 2.03 1.68 1b3bB1 PRO 175 HD2 -0.08 0.20 0.05 -0.04 3.68 3.81 1b3bB1 PRO 175 HD3 -0.11 0.23 0.16 -0.04 3.65 3.89 1b3bB1 VAL 176 H -0.06 0.10 0.09 -0.55 8.24 7.82 1b3bB1 VAL 176 HA -0.09 0.02 0.23 -0.75 4.13 3.54 1b3bB1 VAL 176 HB -0.07 0.01 0.03 -0.04 2.12 2.04 1b3bB1 VAL 176 HG13 -0.09 0.02 -0.16 -0.04 0.97 0.70 1b3bB1 VAL 176 HG23 -0.05 -0.00 0.02 -0.04 0.95 0.88 1b3bB1 GLU 177 H -0.09 0.06 -0.23 -0.55 8.60 7.80 1b3bB1 GLU 177 HA -0.16 0.15 0.54 -0.75 4.29 4.07 1b3bB1 GLU 177 HB2 -0.08 -0.05 0.07 -0.04 2.09 1.99 1b3bB1 GLU 177 HB3 -0.07 -0.01 0.10 -0.04 1.99 1.96 1b3bB1 GLU 177 HG2 -0.06 -0.01 0.06 -0.04 2.34 2.29 1b3bB1 GLU 177 HG3 -0.07 0.07 0.11 -0.04 2.34 2.40 1b3bB1 LEU 178 H -0.15 0.27 -0.54 -0.55 8.37 7.40 1b3bB1 LEU 178 HA -0.07 0.08 0.36 -0.75 4.35 3.96 1b3bB1 LEU 178 HB2 -0.07 -0.07 -0.49 -0.04 1.64 0.97 1b3bB1 LEU 178 HB3 -0.06 -0.00 -0.06 -0.04 1.64 1.48 1b3bB1 LEU 178 HG -0.02 -0.01 0.10 -0.04 1.64 1.67 1b3bB1 LEU 178 HD13 -0.02 0.02 0.09 -0.04 0.93 0.98 1b3bB1 LEU 178 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 1b3bB1 GLY 179 H -0.22 0.16 0.19 -0.55 8.43 8.01 1b3bB1 GLY 179 HA2 0.09 0.05 0.30 -0.51 4.01 3.95 1b3bB1 GLY 179 HA3 0.08 0.24 0.84 -0.51 4.01 4.66 1b3bB1 GLY 180 H -0.10 0.09 -0.08 -0.55 8.43 7.80 1b3bB1 GLY 180 HA2 0.00 0.04 0.39 -0.51 4.01 3.93 1b3bB1 GLY 180 HA3 -0.04 -0.03 -0.11 -0.51 4.01 3.32 1b3bB1 SER 181 H -0.01 0.13 0.12 -0.55 8.46 8.16 1b3bB1 SER 181 HA 0.01 0.22 0.92 -0.75 4.49 4.89 1b3bB1 SER 181 HB2 0.00 -0.02 0.02 -0.04 3.95 3.91 1b3bB1 SER 181 HB3 0.02 0.02 -0.06 -0.04 3.93 3.88 1b3bB1 LYS 182 H 0.01 0.25 0.09 -0.55 8.42 8.22 1b3bB1 LYS 182 HA -0.01 -0.04 0.46 -0.75 4.32 3.98 1b3bB1 LYS 182 HB2 0.03 0.02 -0.02 -0.04 1.87 1.87 1b3bB1 LYS 182 HB3 0.01 -0.06 0.12 -0.04 1.79 1.82 1b3bB1 LYS 182 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.41 1b3bB1 LYS 182 HG3 0.00 0.16 0.10 -0.04 1.46 1.69 1b3bB1 LYS 182 HD2 0.02 -0.10 0.12 -0.04 1.69 1.69 1b3bB1 LYS 182 HD3 0.00 -0.06 0.07 -0.04 1.68 1.66 1b3bB1 LYS 182 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1b3bB1 LYS 182 HE3 -0.03 0.14 -0.00 -0.04 2.99 3.06 1b3bB1 GLY 183 H -0.02 0.08 0.19 -0.55 8.43 8.14 1b3bB1 GLY 183 HA2 -0.05 -0.04 0.30 -0.51 4.01 3.71 1b3bB1 GLY 183 HA3 0.01 0.24 0.49 -0.51 4.01 4.24 1b3bB1 ARG 184 H -0.02 0.20 -0.14 -0.55 8.46 7.94 1b3bB1 ARG 184 HA -0.02 0.16 0.35 -0.75 4.34 4.07 1b3bB1 ARG 184 HB2 -0.01 0.25 0.13 -0.04 1.90 2.23 1b3bB1 ARG 184 HB3 -0.03 -0.13 0.12 -0.04 1.80 1.72 1b3bB1 ARG 184 HG2 -0.03 -0.05 -0.21 -0.04 1.67 1.34 1b3bB1 ARG 184 HG3 -0.02 0.04 0.03 -0.04 1.67 1.67 1b3bB1 ARG 184 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.17 1b3bB1 ARG 184 HD3 -0.02 0.01 0.05 -0.04 3.22 3.21 1b3bB1 GLU 185 H -0.09 0.02 -0.10 -0.55 8.60 7.89 1b3bB1 GLU 185 HA -0.08 0.14 0.48 -0.75 4.29 4.08 1b3bB1 GLU 185 HB2 -0.11 -0.08 0.12 -0.04 2.09 1.98 1b3bB1 GLU 185 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 1b3bB1 GLU 185 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1b3bB1 GLU 185 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.30 1b3bB1 GLU 186 H -0.49 0.05 -0.13 -0.55 8.60 7.48 1b3bB1 GLU 186 HA -1.51 0.04 0.35 -0.75 4.29 2.42 1b3bB1 GLU 186 HB2 -0.36 0.04 0.08 -0.04 2.09 1.80 1b3bB1 GLU 186 HB3 -0.72 -0.01 0.06 -0.04 1.99 1.27 1b3bB1 GLU 186 HG2 -0.19 -0.16 0.00 -0.04 2.34 1.95 1b3bB1 GLU 186 HG3 -0.18 0.25 -0.22 -0.04 2.34 2.15 1b3bB1 ALA 187 H -0.20 0.15 -1.02 -0.55 8.40 6.78 1b3bB1 ALA 187 HA -0.05 0.07 0.24 -0.75 4.34 3.86 1b3bB1 ALA 187 HB3 -0.04 0.04 0.00 -0.04 1.41 1.37 1b3bB1 THR 188 H -0.06 0.23 -0.11 -0.55 8.28 7.80 1b3bB1 THR 188 HA -0.01 -0.03 0.29 -0.75 4.39 3.89 1b3bB1 THR 188 HB 0.01 -0.06 0.04 -0.04 4.32 4.27 1b3bB1 THR 188 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1b3bB1 GLY 189 H -0.02 0.11 -0.29 -0.55 8.43 7.69 1b3bB1 GLY 189 HA2 0.06 0.03 0.34 -0.51 4.01 3.93 1b3bB1 GLY 189 HA3 0.10 -0.02 0.11 -0.51 4.01 3.70 1b3bB1 ARG 190 H -0.04 0.77 -0.10 -0.55 8.46 8.53 1b3bB1 ARG 190 HA 0.02 -0.03 0.38 -0.75 4.34 3.96 1b3bB1 ARG 190 HB2 -0.03 -0.04 0.07 -0.04 1.90 1.86 1b3bB1 ARG 190 HB3 -0.00 0.16 0.07 -0.04 1.80 1.98 1b3bB1 ARG 190 HG2 0.03 0.02 -0.15 -0.04 1.67 1.53 1b3bB1 ARG 190 HG3 0.02 -0.04 0.04 -0.04 1.67 1.64 1b3bB1 ARG 190 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1b3bB1 ARG 190 HD3 0.03 0.05 -0.01 -0.04 3.22 3.25 1b3bB1 GLY 191 H 0.01 0.46 -0.22 -0.55 8.43 8.12 1b3bB1 GLY 191 HA2 0.03 0.03 0.45 -0.51 4.01 4.00 1b3bB1 GLY 191 HA3 0.02 0.01 0.37 -0.51 4.01 3.91 1b3bB1 VAL 192 H 0.03 0.40 -0.07 -0.55 8.24 8.05 1b3bB1 VAL 192 HA 0.04 0.03 0.34 -0.75 4.13 3.78 1b3bB1 VAL 192 HB 0.04 0.13 0.15 -0.04 2.12 2.40 1b3bB1 VAL 192 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 1b3bB1 VAL 192 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 1b3bB1 LYS 193 H 0.03 0.57 -0.13 -0.55 8.42 8.34 1b3bB1 LYS 193 HA 0.02 -0.01 0.32 -0.75 4.32 3.90 1b3bB1 LYS 193 HB2 0.03 -0.04 0.01 -0.04 1.87 1.83 1b3bB1 LYS 193 HB3 0.02 0.09 0.18 -0.04 1.79 2.04 1b3bB1 LYS 193 HG2 0.01 -0.01 -0.29 -0.04 1.46 1.12 1b3bB1 LYS 193 HG3 0.02 -0.03 -0.27 -0.04 1.46 1.14 1b3bB1 LYS 193 HD2 0.02 -0.09 -0.07 -0.04 1.69 1.52 1b3bB1 LYS 193 HD3 0.01 0.13 -0.03 -0.04 1.68 1.76 1b3bB1 LYS 193 HE2 -0.00 0.00 -0.13 -0.04 2.99 2.82 1b3bB1 LYS 193 HE3 0.00 0.01 -0.22 -0.04 2.99 2.75 1b3bB1 VAL 194 H 0.01 0.68 -0.10 -0.55 8.24 8.28 1b3bB1 VAL 194 HA -0.03 -0.00 0.36 -0.75 4.13 3.70 1b3bB1 VAL 194 HB 0.01 0.15 0.16 -0.04 2.12 2.40 1b3bB1 VAL 194 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.82 1b3bB1 VAL 194 HG23 0.02 0.11 0.08 -0.04 0.95 1.12 1b3bB1 CYS 195 H 0.01 0.61 -0.20 -0.55 8.50 8.37 1b3bB1 CYS 195 HA -0.10 -0.01 0.37 -0.75 4.58 4.08 1b3bB1 CYS 195 HB2 0.05 0.13 0.21 -0.04 2.97 3.32 1b3bB1 CYS 195 HB3 0.11 -0.12 -0.05 -0.04 2.97 2.87 1b3bB1 ALA 196 H 0.01 0.96 0.03 -0.55 8.40 8.86 1b3bB1 ALA 196 HA 0.02 -0.06 0.30 -0.75 4.34 3.83 1b3bB1 ALA 196 HB3 0.02 0.01 0.01 -0.04 1.41 1.40 1b3bB1 GLY 197 H -0.05 0.56 -0.39 -0.55 8.43 8.01 1b3bB1 GLY 197 HA2 -0.04 0.03 0.44 -0.51 4.01 3.94 1b3bB1 GLY 197 HA3 -0.06 0.08 0.31 -0.51 4.01 3.82 1b3bB1 LEU 198 H -0.23 0.58 0.05 -0.55 8.37 8.22 1b3bB1 LEU 198 HA -0.22 0.02 0.48 -0.75 4.35 3.87 1b3bB1 LEU 198 HB2 -1.07 0.09 0.17 -0.04 1.64 0.78 1b3bB1 LEU 198 HB3 -1.15 -0.06 0.04 -0.04 1.64 0.43 1b3bB1 LEU 198 HG -0.28 0.09 0.10 -0.04 1.64 1.52 1b3bB1 LEU 198 HD13 -0.41 -0.02 -0.03 -0.04 0.93 0.43 1b3bB1 LEU 198 HD23 -0.19 -0.01 0.04 -0.04 0.89 0.69 1b3bB1 ALA 199 H -0.14 0.67 -0.20 -0.55 8.40 8.18 1b3bB1 ALA 199 HA 0.13 -0.02 0.34 -0.75 4.34 4.04 1b3bB1 ALA 199 HB3 0.07 0.02 -0.02 -0.04 1.41 1.45 1b3bB1 MET 200 H -0.03 0.42 -0.33 -0.55 8.47 7.99 1b3bB1 MET 200 HA 0.01 -0.05 0.38 -0.75 4.52 4.11 1b3bB1 MET 200 HB2 -0.02 0.21 0.22 -0.04 2.15 2.52 1b3bB1 MET 200 HB3 -0.00 0.30 0.06 -0.04 2.03 2.34 1b3bB1 MET 200 HG2 0.01 -0.11 -0.05 -0.04 2.63 2.43 1b3bB1 MET 200 HG3 0.00 0.18 0.06 -0.04 2.56 2.76 1b3bB1 MET 200 HE3 0.01 -0.02 -0.24 -0.04 2.10 1.81 1b3bB1 ASP 201 H -0.04 0.33 -0.29 -0.55 8.40 7.85 1b3bB1 ASP 201 HA -0.01 0.04 0.40 -0.75 4.63 4.30 1b3bB1 ASP 201 HB2 -0.07 0.11 0.28 -0.04 2.71 2.98 1b3bB1 ASP 201 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 1b3bB1 VAL 202 H 0.02 0.57 0.01 -0.55 8.24 8.30 1b3bB1 VAL 202 HA 0.05 0.01 0.39 -0.75 4.13 3.82 1b3bB1 VAL 202 HB 0.09 -0.03 0.07 -0.04 2.12 2.21 1b3bB1 VAL 202 HG13 0.19 0.05 0.04 -0.04 0.97 1.21 1b3bB1 VAL 202 HG23 0.11 0.04 0.01 -0.04 0.95 1.06 1b3bB1 LEU 203 H 0.03 0.35 -0.40 -0.55 8.37 7.81 1b3bB1 LEU 203 HA 0.03 0.12 0.66 -0.75 4.35 4.40 1b3bB1 LEU 203 HB2 0.02 -0.04 0.08 -0.04 1.64 1.66 1b3bB1 LEU 203 HB3 0.02 -0.04 0.14 -0.04 1.64 1.73 1b3bB1 LEU 203 HG 0.05 0.34 0.08 -0.04 1.64 2.07 1b3bB1 LEU 203 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 1b3bB1 LEU 203 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1b3bB1 GLY 204 H 0.02 0.38 -0.41 -0.55 8.43 7.87 1b3bB1 GLY 204 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 1b3bB1 GLY 204 HA3 0.01 -0.01 0.41 -0.51 4.01 3.91 1b3bB1 ILE 205 H 0.01 0.24 -0.29 -0.55 8.25 7.66 1b3bB1 ILE 205 HA 0.01 0.04 0.55 -0.75 4.18 4.02 1b3bB1 ILE 205 HB 0.01 -0.06 0.08 -0.04 1.89 1.88 1b3bB1 ILE 205 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 1b3bB1 ILE 205 HG13 0.01 0.14 -0.15 -0.04 1.21 1.17 1b3bB1 ILE 205 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1b3bB1 ILE 205 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 1b3bB1 ASP 206 H 0.01 0.13 0.18 -0.55 8.40 8.17 1b3bB1 ASP 206 HA 0.00 0.17 0.49 -0.75 4.63 4.53 1b3bB1 ASP 206 HB2 0.00 0.09 0.13 -0.04 2.71 2.89 1b3bB1 ASP 206 HB3 0.00 -0.03 0.19 -0.04 2.70 2.83 1b3bB1 PRO 207 HA 0.01 0.01 0.38 -0.51 4.44 4.32 1b3bB1 PRO 207 HB2 0.00 0.47 0.08 -0.04 2.28 2.79 1b3bB1 PRO 207 HB3 -0.00 -0.03 0.12 -0.04 2.02 2.07 1b3bB1 PRO 207 HG2 -0.00 -0.01 0.15 -0.04 2.03 2.13 1b3bB1 PRO 207 HG3 -0.01 0.04 0.12 -0.04 2.03 2.14 1b3bB1 PRO 207 HD2 -0.00 0.02 0.26 -0.04 3.68 3.92 1b3bB1 PRO 207 HD3 -0.00 0.31 0.25 -0.04 3.65 4.16 1b3bB1 LYS 208 H 0.00 0.05 -0.15 -0.55 8.42 7.77 1b3bB1 LYS 208 HA 0.01 0.18 0.27 -0.75 4.32 4.02 1b3bB1 LYS 208 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1b3bB1 LYS 208 HB3 0.00 -0.09 0.02 -0.04 1.79 1.68 1b3bB1 LYS 208 HG2 0.00 0.06 -0.10 -0.04 1.46 1.39 1b3bB1 LYS 208 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1b3bB1 LYS 208 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1b3bB1 LYS 208 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 1b3bB1 LYS 208 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1b3bB1 LYS 208 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1b3bB1 LYS 209 H 0.01 0.10 -0.39 -0.55 8.42 7.59 1b3bB1 LYS 209 HA 0.01 0.17 0.77 -0.75 4.32 4.51 1b3bB1 LYS 209 HB2 0.00 -0.05 0.02 -0.04 1.87 1.80 1b3bB1 LYS 209 HB3 0.01 0.01 0.08 -0.04 1.79 1.84 1b3bB1 LYS 209 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 1b3bB1 LYS 209 HG3 0.01 -0.03 0.05 -0.04 1.46 1.44 1b3bB1 LYS 209 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1b3bB1 LYS 209 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 1b3bB1 LYS 209 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1b3bB1 LYS 209 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1b3bB1 ALA 210 H 0.01 0.27 -0.07 -0.55 8.40 8.06 1b3bB1 ALA 210 HA 0.02 -0.06 0.39 -0.75 4.34 3.93 1b3bB1 ALA 210 HB3 0.02 0.02 -0.03 -0.04 1.41 1.37 1b3bB1 THR 211 H 0.03 0.02 0.29 -0.55 8.28 8.07 1b3bB1 THR 211 HA 0.03 0.32 1.04 -0.75 4.39 5.03 1b3bB1 THR 211 HB 0.06 0.04 0.18 -0.04 4.32 4.55 1b3bB1 THR 211 HG23 0.03 0.05 0.08 -0.04 1.22 1.33 1b3bB1 VAL 212 H 0.06 0.61 0.26 -0.55 8.24 8.62 1b3bB1 VAL 212 HA 0.05 0.25 1.08 -0.75 4.13 4.75 1b3bB1 VAL 212 HB 0.06 -0.03 -0.18 -0.04 2.12 1.92 1b3bB1 VAL 212 HG13 0.05 0.00 -0.26 -0.04 0.97 0.72 1b3bB1 VAL 212 HG23 0.04 0.00 -0.35 -0.04 0.95 0.60 1b3bB1 ALA 213 H 0.05 0.65 0.33 -0.55 8.40 8.88 1b3bB1 ALA 213 HA 0.09 0.22 0.93 -0.75 4.34 4.83 1b3bB1 ALA 213 HB3 0.05 -0.00 -0.06 -0.04 1.41 1.35 1b3bB1 VAL 214 H 0.06 0.76 0.29 -0.55 8.24 8.80 1b3bB1 VAL 214 HA 0.05 0.13 1.06 -0.75 4.13 4.62 1b3bB1 VAL 214 HB 0.11 -0.01 0.19 -0.04 2.12 2.37 1b3bB1 VAL 214 HG13 0.10 0.07 -0.05 -0.04 0.97 1.04 1b3bB1 VAL 214 HG23 0.07 -0.01 -0.22 -0.04 0.95 0.76 1b3bB1 GLN 215 H 0.04 0.23 -0.05 -0.55 8.47 8.14 1b3bB1 GLN 215 HA 0.02 0.02 0.55 -0.75 4.36 4.20 1b3bB1 GLN 215 HB2 0.01 0.08 -0.07 -0.04 2.15 2.13 1b3bB1 GLN 215 HB3 0.02 -0.16 0.13 -0.04 2.02 1.97 1b3bB1 GLN 215 HG2 0.02 0.01 -0.16 -0.04 2.40 2.22 1b3bB1 GLN 215 HG3 0.00 0.09 -0.09 -0.04 2.39 2.35 1b3bB1 GLN 215 HE21 0.01 0.06 -0.03 -0.04 6.97 6.97 1b3bB1 GLN 215 HE22 0.02 -0.08 -0.13 -0.04 7.69 7.46 1b3bB1 GLY 216 H 0.04 0.08 0.25 -0.55 8.43 8.26 1b3bB1 GLY 216 HA2 0.07 -0.02 0.35 -0.51 4.01 3.90 1b3bB1 GLY 216 HA3 0.07 0.27 0.73 -0.51 4.01 4.57 1b3bB1 PHE 217 H 0.15 0.07 0.17 -0.55 8.34 8.18 1b3bB1 PHE 217 HA -0.03 0.15 0.87 -0.75 4.62 4.86 1b3bB1 PHE 217 HB2 -0.05 0.07 -0.07 -0.04 3.15 3.06 1b3bB1 PHE 217 HB3 -0.04 0.02 0.23 -0.04 3.06 3.23 1b3bB1 PHE 217 HD2 -0.06 0.13 0.03 -0.04 7.28 7.34 1b3bB1 PHE 217 HE2 -0.10 0.05 -0.18 -0.04 7.38 7.11 1b3bB1 PHE 217 HZ -0.12 0.00 -0.07 -0.04 7.32 7.09 1b3bB1 GLY 218 H 0.02 0.11 -0.01 -0.55 8.43 8.00 1b3bB1 GLY 218 HA2 -0.03 0.27 0.71 -0.51 4.01 4.45 1b3bB1 GLY 218 HA3 -0.00 0.02 0.40 -0.51 4.01 3.92 1b3bB1 ASN 219 H -0.01 0.18 0.15 -0.55 8.53 8.30 1b3bB1 ASN 219 HA -0.02 0.09 0.36 -0.75 4.76 4.44 1b3bB1 ASN 219 HB2 0.05 0.05 0.17 -0.04 2.88 3.11 1b3bB1 ASN 219 HB3 0.06 -0.05 0.17 -0.04 2.79 2.92 1b3bB1 ASN 219 HD21 0.06 0.27 0.06 -0.04 7.03 7.38 1b3bB1 ASN 219 HD22 0.07 -0.06 -0.05 -0.04 7.74 7.67 1b3bB1 VAL 220 H 0.03 0.09 -0.13 -0.55 8.24 7.68 1b3bB1 VAL 220 HA 0.08 0.00 0.28 -0.75 4.13 3.73 1b3bB1 VAL 220 HB 0.02 -0.05 0.02 -0.04 2.12 2.07 1b3bB1 VAL 220 HG13 0.03 0.06 -0.16 -0.04 0.97 0.86 1b3bB1 VAL 220 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 1b3bB1 GLY 221 H -0.01 0.01 -0.22 -0.55 8.43 7.67 1b3bB1 GLY 221 HA2 0.03 0.05 0.28 -0.51 4.01 3.86 1b3bB1 GLY 221 HA3 0.01 0.15 0.17 -0.51 4.01 3.83 1b3bB1 GLN 222 H -0.39 0.58 -0.26 -0.55 8.47 7.85 1b3bB1 GLN 222 HA -0.89 0.02 0.35 -0.75 4.36 3.08 1b3bB1 GLN 222 HB2 -0.54 0.06 0.08 -0.04 2.15 1.71 1b3bB1 GLN 222 HB3 -0.66 -0.05 -0.04 -0.04 2.02 1.23 1b3bB1 GLN 222 HG2 -1.88 -0.05 -0.00 -0.04 2.40 0.43 1b3bB1 GLN 222 HG3 -0.94 0.09 -0.17 -0.04 2.39 1.33 1b3bB1 GLN 222 HE21 -0.15 -0.05 -0.04 -0.04 6.97 6.68 1b3bB1 GLN 222 HE22 -0.23 0.30 0.01 -0.04 7.69 7.73 1b3bB1 PHE 223 H -0.19 0.50 0.00 -0.55 8.34 8.10 1b3bB1 PHE 223 HA -0.06 -0.03 0.36 -0.75 4.62 4.14 1b3bB1 PHE 223 HB2 -0.05 0.19 0.16 -0.04 3.15 3.40 1b3bB1 PHE 223 HB3 -0.03 -0.07 -0.00 -0.04 3.06 2.91 1b3bB1 PHE 223 HD2 -0.04 0.06 -0.01 -0.04 7.28 7.25 1b3bB1 PHE 223 HE2 -0.03 0.00 -0.07 -0.04 7.38 7.24 1b3bB1 PHE 223 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 1b3bB1 ALA 224 H 0.08 0.79 -0.13 -0.55 8.40 8.59 1b3bB1 ALA 224 HA 0.07 0.06 0.39 -0.75 4.34 4.10 1b3bB1 ALA 224 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 1b3bB1 ALA 225 H 0.03 0.78 -0.04 -0.55 8.40 8.62 1b3bB1 ALA 225 HA 0.07 0.02 0.39 -0.75 4.34 4.06 1b3bB1 ALA 225 HB3 0.13 -0.00 0.11 -0.04 1.41 1.61 1b3bB1 LEU 226 H 0.00 0.84 0.04 -0.55 8.37 8.71 1b3bB1 LEU 226 HA 0.04 -0.07 0.35 -0.75 4.35 3.92 1b3bB1 LEU 226 HB2 -0.05 0.01 0.01 -0.04 1.64 1.58 1b3bB1 LEU 226 HB3 0.04 0.03 0.12 -0.04 1.64 1.79 1b3bB1 LEU 226 HG 0.06 0.02 -0.24 -0.04 1.64 1.44 1b3bB1 LEU 226 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.85 1b3bB1 LEU 226 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 1b3bB1 LEU 227 H 0.09 0.68 -0.06 -0.55 8.37 8.53 1b3bB1 LEU 227 HA 0.06 -0.04 0.42 -0.75 4.35 4.04 1b3bB1 LEU 227 HB2 0.07 0.14 0.04 -0.04 1.64 1.85 1b3bB1 LEU 227 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.60 1b3bB1 LEU 227 HG 0.16 0.04 0.07 -0.04 1.64 1.87 1b3bB1 LEU 227 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 1b3bB1 LEU 227 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.88 1b3bB1 ILE 228 H 0.05 0.56 -0.18 -0.55 8.25 8.13 1b3bB1 ILE 228 HA 0.03 -0.01 0.35 -0.75 4.18 3.80 1b3bB1 ILE 228 HB 0.05 0.10 0.14 -0.04 1.89 2.14 1b3bB1 ILE 228 HG12 0.03 -0.05 -0.00 -0.04 1.49 1.43 1b3bB1 ILE 228 HG13 0.04 0.21 0.11 -0.04 1.21 1.53 1b3bB1 ILE 228 HG23 0.03 0.00 -0.24 -0.04 0.93 0.68 1b3bB1 ILE 228 HD13 0.04 -0.04 -0.19 -0.04 0.88 0.65 1b3bB1 SER 229 H 0.05 0.55 -0.17 -0.55 8.46 8.34 1b3bB1 SER 229 HA 0.04 0.33 0.40 -0.75 4.49 4.50 1b3bB1 SER 229 HB2 0.06 -0.03 0.15 -0.04 3.95 4.09 1b3bB1 SER 229 HB3 0.05 0.02 0.23 -0.04 3.93 4.19 1b3bB1 GLN 230 H 0.04 0.50 0.06 -0.55 8.47 8.53 1b3bB1 GLN 230 HA 0.03 0.08 0.45 -0.75 4.36 4.16 1b3bB1 GLN 230 HB2 0.04 -0.03 0.10 -0.04 2.15 2.21 1b3bB1 GLN 230 HB3 0.03 -0.03 0.04 -0.04 2.02 2.01 1b3bB1 GLN 230 HG2 0.03 -0.05 0.05 -0.04 2.40 2.39 1b3bB1 GLN 230 HG3 0.04 0.34 0.12 -0.04 2.39 2.85 1b3bB1 GLN 230 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.91 1b3bB1 GLN 230 HE22 0.03 -0.02 0.00 -0.04 7.69 7.66 1b3bB1 GLU 231 H 0.03 0.63 0.05 -0.55 8.60 8.77 1b3bB1 GLU 231 HA 0.02 0.10 0.64 -0.75 4.29 4.29 1b3bB1 GLU 231 HB2 0.02 0.10 0.02 -0.04 2.09 2.19 1b3bB1 GLU 231 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 1b3bB1 GLU 231 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.25 1b3bB1 GLU 231 HG3 0.03 -0.02 0.09 -0.04 2.34 2.41 1b3bB1 LEU 232 H 0.02 0.41 -0.11 -0.55 8.37 8.14 1b3bB1 LEU 232 HA 0.01 0.15 0.89 -0.75 4.35 4.64 1b3bB1 LEU 232 HB2 0.02 0.29 0.18 -0.04 1.64 2.09 1b3bB1 LEU 232 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 1b3bB1 LEU 232 HG 0.01 -0.08 -0.14 -0.04 1.64 1.39 1b3bB1 LEU 232 HD13 0.00 0.02 -0.05 -0.04 0.93 0.87 1b3bB1 LEU 232 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 1b3bB1 GLY 233 H 0.02 0.31 -0.13 -0.55 8.43 8.08 1b3bB1 GLY 233 HA2 0.02 0.08 0.36 -0.51 4.01 3.96 1b3bB1 GLY 233 HA3 0.01 -0.04 0.38 -0.51 4.01 3.85 1b3bB1 SER 234 H 0.02 -0.04 -0.57 -0.55 8.46 7.33 1b3bB1 SER 234 HA 0.02 0.41 0.42 -0.75 4.49 4.58 1b3bB1 SER 234 HB2 0.03 -0.18 -0.23 -0.04 3.95 3.53 1b3bB1 SER 234 HB3 0.03 -0.04 -0.26 -0.04 3.93 3.62 1b3bB1 LYS 235 H 0.02 0.63 0.23 -0.55 8.42 8.75 1b3bB1 LYS 235 HA 0.03 0.10 0.74 -0.75 4.32 4.43 1b3bB1 LYS 235 HB2 0.01 -0.14 0.13 -0.04 1.87 1.82 1b3bB1 LYS 235 HB3 -0.01 0.06 0.01 -0.04 1.79 1.80 1b3bB1 LYS 235 HG2 0.01 0.15 0.08 -0.04 1.46 1.65 1b3bB1 LYS 235 HG3 0.01 0.11 0.06 -0.04 1.46 1.59 1b3bB1 LYS 235 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1b3bB1 LYS 235 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1b3bB1 LYS 235 HE2 -0.01 -0.07 0.08 -0.04 2.99 2.95 1b3bB1 LYS 235 HE3 0.00 0.28 0.15 -0.04 2.99 3.38 1b3bB1 VAL 236 H 0.06 0.24 0.13 -0.55 8.24 8.13 1b3bB1 VAL 236 HA 0.09 0.17 0.61 -0.75 4.13 4.24 1b3bB1 VAL 236 HB 0.14 -0.09 0.20 -0.04 2.12 2.33 1b3bB1 VAL 236 HG13 0.11 -0.04 -0.08 -0.04 0.97 0.92 1b3bB1 VAL 236 HG23 0.08 0.03 0.02 -0.04 0.95 1.04 1b3bB1 VAL 237 H 0.10 0.35 0.42 -0.55 8.24 8.56 1b3bB1 VAL 237 HA -0.02 0.12 0.58 -0.75 4.13 4.06 1b3bB1 VAL 237 HB 0.07 -0.12 0.01 -0.04 2.12 2.04 1b3bB1 VAL 237 HG13 0.04 0.09 0.08 -0.04 0.97 1.13 1b3bB1 VAL 237 HG23 0.23 0.00 -0.19 -0.04 0.95 0.95 1b3bB1 ALA 238 H 0.19 0.24 -0.18 -0.55 8.40 8.11 1b3bB1 ALA 238 HA 0.36 0.19 0.56 -0.75 4.34 4.70 1b3bB1 ALA 238 HB3 0.27 0.01 -0.03 -0.04 1.41 1.61 1b3bB1 VAL 239 H -0.15 0.46 0.33 -0.55 8.24 8.32 1b3bB1 VAL 239 HA -0.04 0.38 0.87 -0.75 4.13 4.59 1b3bB1 VAL 239 HB -0.28 0.07 0.11 -0.04 2.12 1.97 1b3bB1 VAL 239 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.64 1b3bB1 VAL 239 HG23 -0.84 -0.02 -0.14 -0.04 0.95 -0.09 1b3bB1 SER 240 H -0.05 0.32 0.32 -0.55 8.46 8.51 1b3bB1 SER 240 HA -0.12 0.15 1.20 -0.75 4.49 4.98 1b3bB1 SER 240 HB2 -0.02 0.13 -0.08 -0.04 3.95 3.94 1b3bB1 SER 240 HB3 -0.03 0.02 -0.16 -0.04 3.93 3.72 1b3bB1 ASP 241 H -0.05 1.06 0.52 -0.55 8.40 9.38 1b3bB1 ASP 241 HA 0.03 0.16 0.85 -0.75 4.63 4.92 1b3bB1 ASP 241 HB2 -0.05 -0.04 0.20 -0.04 2.71 2.78 1b3bB1 ASP 241 HB3 0.00 -0.15 0.18 -0.04 2.70 2.69 1b3bB1 SER 242 H 0.04 0.25 0.16 -0.55 8.46 8.36 1b3bB1 SER 242 HA 0.03 0.11 0.52 -0.75 4.49 4.39 1b3bB1 SER 242 HB2 0.03 0.06 0.24 -0.04 3.95 4.24 1b3bB1 SER 242 HB3 0.03 -0.01 0.14 -0.04 3.93 4.05 1b3bB1 ARG 243 H 0.01 -0.05 -1.21 -0.55 8.46 6.66 1b3bB1 ARG 243 HA 0.02 0.22 0.79 -0.75 4.34 4.61 1b3bB1 ARG 243 HB2 0.02 0.03 -0.16 -0.04 1.90 1.76 1b3bB1 ARG 243 HB3 0.01 -0.18 0.07 -0.04 1.80 1.67 1b3bB1 ARG 243 HG2 0.02 -0.02 -0.15 -0.04 1.67 1.48 1b3bB1 ARG 243 HG3 0.02 0.05 0.00 -0.04 1.67 1.71 1b3bB1 ARG 243 HD2 0.03 0.04 -0.05 -0.04 3.22 3.20 1b3bB1 ARG 243 HD3 0.03 -0.06 -0.07 -0.04 3.22 3.08 1b3bB1 GLY 244 H -0.00 0.04 0.17 -0.55 8.43 8.09 1b3bB1 GLY 244 HA2 0.00 0.06 0.58 -0.51 4.01 4.14 1b3bB1 GLY 244 HA3 0.00 0.11 0.38 -0.51 4.01 3.99 1b3bB1 GLY 245 H -0.01 0.79 0.38 -0.55 8.43 9.04 1b3bB1 GLY 245 HA2 -0.08 0.07 1.09 -0.51 4.01 4.57 1b3bB1 GLY 245 HA3 -0.03 0.03 0.28 -0.51 4.01 3.78 1b3bB1 ILE 246 H -0.13 0.57 0.33 -0.55 8.25 8.48 1b3bB1 ILE 246 HA 0.08 0.23 0.83 -0.75 4.18 4.57 1b3bB1 ILE 246 HB 0.19 0.07 -0.14 -0.04 1.89 1.97 1b3bB1 ILE 246 HG12 -0.35 -0.12 -0.04 -0.04 1.49 0.93 1b3bB1 ILE 246 HG13 -0.67 -0.07 0.07 -0.04 1.21 0.50 1b3bB1 ILE 246 HG23 -0.02 0.00 -0.29 -0.04 0.93 0.58 1b3bB1 ILE 246 HD13 -0.71 0.06 -0.10 -0.04 0.88 0.09 1b3bB1 TYR 247 H 0.28 0.40 0.21 -0.55 8.29 8.63 1b3bB1 TYR 247 HA 0.26 0.33 1.12 -0.75 4.56 5.51 1b3bB1 TYR 247 HB2 0.06 -0.05 -0.07 -0.04 3.06 2.96 1b3bB1 TYR 247 HB3 0.05 0.02 0.10 -0.04 2.98 3.11 1b3bB1 TYR 247 HD2 0.04 0.07 -0.02 -0.04 7.15 7.20 1b3bB1 TYR 247 HE2 -0.00 0.02 -0.07 -0.04 6.85 6.76 1b3bB1 ASN 248 H -0.86 0.55 0.21 -0.55 8.53 7.88 1b3bB1 ASN 248 HA -0.67 0.06 0.48 -0.75 4.76 3.87 1b3bB1 ASN 248 HB2 -0.91 0.24 -0.04 -0.04 2.88 2.13 1b3bB1 ASN 248 HB3 -1.35 -0.08 0.00 -0.04 2.79 1.32 1b3bB1 ASN 248 HD21 -0.28 -0.04 -0.03 -0.04 7.03 6.63 1b3bB1 ASN 248 HD22 -0.60 0.18 0.01 -0.04 7.74 7.28 1b3bB1 PRO 249 HA -0.18 0.11 0.47 -0.51 4.44 4.33 1b3bB1 PRO 249 HB2 -0.07 0.09 0.04 -0.04 2.28 2.29 1b3bB1 PRO 249 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1b3bB1 PRO 249 HG2 -0.16 0.05 0.04 -0.04 2.03 1.91 1b3bB1 PRO 249 HG3 -0.09 0.05 0.06 -0.04 2.03 2.02 1b3bB1 PRO 249 HD2 -0.40 0.10 0.20 -0.04 3.68 3.54 1b3bB1 PRO 249 HD3 -0.73 0.11 0.14 -0.04 3.65 3.13 1b3bB1 GLU 250 H -0.30 -0.02 -0.42 -0.55 8.60 7.32 1b3bB1 GLU 250 HA -0.11 0.12 0.52 -0.75 4.29 4.07 1b3bB1 GLU 250 HB2 -0.22 -0.07 -0.00 -0.04 2.09 1.75 1b3bB1 GLU 250 HB3 -0.13 0.09 -0.04 -0.04 1.99 1.86 1b3bB1 GLU 250 HG2 -0.08 0.03 0.03 -0.04 2.34 2.28 1b3bB1 GLU 250 HG3 -0.11 -0.03 -0.04 -0.04 2.34 2.12 1b3bB1 GLY 251 H -0.34 0.17 -0.34 -0.55 8.43 7.38 1b3bB1 GLY 251 HA2 -0.11 0.04 0.09 -0.51 4.01 3.52 1b3bB1 GLY 251 HA3 -0.07 0.16 0.55 -0.51 4.01 4.15 1b3bB1 PHE 252 H 0.06 0.38 0.13 -0.55 8.34 8.37 1b3bB1 PHE 252 HA 0.00 0.12 0.37 -0.75 4.62 4.35 1b3bB1 PHE 252 HB2 -0.06 0.02 -0.01 -0.04 3.15 3.05 1b3bB1 PHE 252 HB3 -0.11 -0.14 -0.05 -0.04 3.06 2.72 1b3bB1 PHE 252 HD2 0.02 0.08 -0.10 -0.04 7.28 7.23 1b3bB1 PHE 252 HE2 0.04 0.12 -0.27 -0.04 7.38 7.23 1b3bB1 PHE 252 HZ -0.03 -0.11 -0.52 -0.04 7.32 6.62 1b3bB1 ASP 253 H 0.20 0.17 0.02 -0.55 8.40 8.25 1b3bB1 ASP 253 HA 0.07 0.26 0.77 -0.75 4.63 4.99 1b3bB1 ASP 253 HB2 0.09 0.18 0.07 -0.04 2.71 3.01 1b3bB1 ASP 253 HB3 0.12 -0.07 0.24 -0.04 2.70 2.95 1b3bB1 VAL 254 H 0.08 0.43 -0.13 -0.55 8.24 8.06 1b3bB1 VAL 254 HA 0.08 0.03 0.23 -0.75 4.13 3.72 1b3bB1 VAL 254 HB 0.05 -0.00 -0.03 -0.04 2.12 2.09 1b3bB1 VAL 254 HG13 0.11 -0.00 -0.11 -0.04 0.97 0.92 1b3bB1 VAL 254 HG23 0.08 0.07 -0.01 -0.04 0.95 1.05 1b3bB1 GLU 255 H 0.05 0.12 -0.40 -0.55 8.60 7.82 1b3bB1 GLU 255 HA 0.02 0.05 0.42 -0.75 4.29 4.02 1b3bB1 GLU 255 HB2 0.04 -0.01 0.08 -0.04 2.09 2.17 1b3bB1 GLU 255 HB3 0.04 0.05 -0.04 -0.04 1.99 1.99 1b3bB1 GLU 255 HG2 0.02 -0.01 0.02 -0.04 2.34 2.32 1b3bB1 GLU 255 HG3 0.03 -0.00 0.01 -0.04 2.34 2.33 1b3bB1 GLU 256 H 0.06 0.19 0.02 -0.55 8.60 8.32 1b3bB1 GLU 256 HA 0.10 0.03 0.41 -0.75 4.29 4.07 1b3bB1 GLU 256 HB2 0.11 0.00 0.21 -0.04 2.09 2.37 1b3bB1 GLU 256 HB3 0.16 0.04 -0.03 -0.04 1.99 2.13 1b3bB1 GLU 256 HG2 0.18 -0.00 0.04 -0.04 2.34 2.52 1b3bB1 GLU 256 HG3 0.11 -0.02 0.05 -0.04 2.34 2.43 1b3bB1 LEU 257 H -0.04 0.54 -0.26 -0.55 8.37 8.06 1b3bB1 LEU 257 HA -0.48 0.05 0.30 -0.75 4.35 3.46 1b3bB1 LEU 257 HB2 -0.09 -0.03 -0.12 -0.04 1.64 1.36 1b3bB1 LEU 257 HB3 -0.11 0.02 -0.13 -0.04 1.64 1.38 1b3bB1 LEU 257 HG -0.70 -0.01 -0.11 -0.04 1.64 0.78 1b3bB1 LEU 257 HD13 -0.61 -0.01 -0.15 -0.04 0.93 0.11 1b3bB1 LEU 257 HD23 -0.93 0.00 -0.03 -0.04 0.89 -0.10 1b3bB1 ILE 258 H 0.07 0.57 -0.21 -0.55 8.25 8.13 1b3bB1 ILE 258 HA 0.23 0.01 0.40 -0.75 4.18 4.06 1b3bB1 ILE 258 HB -0.00 0.15 0.23 -0.04 1.89 2.22 1b3bB1 ILE 258 HG12 -0.29 -0.06 -0.01 -0.04 1.49 1.10 1b3bB1 ILE 258 HG13 -0.05 -0.01 0.02 -0.04 1.21 1.13 1b3bB1 ILE 258 HG23 -0.07 -0.02 -0.21 -0.04 0.93 0.59 1b3bB1 ILE 258 HD13 -0.19 -0.01 -0.10 -0.04 0.88 0.53 1b3bB1 ARG 259 H 0.06 0.56 0.00 -0.55 8.46 8.53 1b3bB1 ARG 259 HA 0.04 -0.01 0.36 -0.75 4.34 3.97 1b3bB1 ARG 259 HB2 0.09 0.11 0.21 -0.04 1.90 2.27 1b3bB1 ARG 259 HB3 0.10 -0.00 -0.02 -0.04 1.80 1.83 1b3bB1 ARG 259 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 1b3bB1 ARG 259 HG3 0.03 -0.03 0.05 -0.04 1.67 1.67 1b3bB1 ARG 259 HD2 0.03 0.04 0.07 -0.04 3.22 3.32 1b3bB1 ARG 259 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.12 1b3bB1 TYR 260 H 0.22 0.63 -0.22 -0.55 8.29 8.37 1b3bB1 TYR 260 HA 0.29 -0.03 0.41 -0.75 4.56 4.48 1b3bB1 TYR 260 HB2 0.15 0.01 0.08 -0.04 3.06 3.26 1b3bB1 TYR 260 HB3 -0.04 0.12 0.12 -0.04 2.98 3.14 1b3bB1 TYR 260 HD2 0.10 0.02 -0.16 -0.04 7.15 7.07 1b3bB1 TYR 260 HE2 -0.14 0.12 -0.06 -0.04 6.85 6.72 1b3bB1 LYS 261 H 0.22 0.51 -0.12 -0.55 8.42 8.48 1b3bB1 LYS 261 HA 0.19 0.23 0.25 -0.75 4.32 4.23 1b3bB1 LYS 261 HB2 0.22 0.08 0.12 -0.04 1.87 2.25 1b3bB1 LYS 261 HB3 0.19 0.00 0.00 -0.04 1.79 1.94 1b3bB1 LYS 261 HG2 0.13 0.17 -0.04 -0.04 1.46 1.69 1b3bB1 LYS 261 HG3 0.13 -0.22 -0.04 -0.04 1.46 1.29 1b3bB1 LYS 261 HD2 0.37 -0.13 0.09 -0.04 1.69 1.98 1b3bB1 LYS 261 HD3 0.23 0.03 0.03 -0.04 1.68 1.93 1b3bB1 LYS 261 HE2 0.08 -0.08 0.08 -0.04 2.99 3.02 1b3bB1 LYS 261 HE3 0.08 0.12 0.09 -0.04 2.99 3.24 1b3bB1 LYS 262 H 0.07 0.28 -0.70 -0.55 8.42 7.52 1b3bB1 LYS 262 HA -0.00 0.03 0.61 -0.75 4.32 4.21 1b3bB1 LYS 262 HB2 0.01 0.13 0.17 -0.04 1.87 2.14 1b3bB1 LYS 262 HB3 -0.02 -0.06 -0.05 -0.04 1.79 1.61 1b3bB1 LYS 262 HG2 -0.02 -0.07 -0.00 -0.04 1.46 1.33 1b3bB1 LYS 262 HG3 -0.01 -0.01 -0.08 -0.04 1.46 1.32 1b3bB1 LYS 262 HD2 -0.01 0.03 -0.21 -0.04 1.69 1.45 1b3bB1 LYS 262 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 1b3bB1 LYS 262 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1b3bB1 LYS 262 HE3 -0.08 -0.01 -0.09 -0.04 2.99 2.77 1b3bB1 GLU 263 H -0.05 0.46 0.11 -0.55 8.60 8.57 1b3bB1 GLU 263 HA -0.21 0.02 0.56 -0.75 4.29 3.90 1b3bB1 GLU 263 HB2 -0.14 0.06 0.12 -0.04 2.09 2.08 1b3bB1 GLU 263 HB3 -0.75 0.03 0.05 -0.04 1.99 1.28 1b3bB1 GLU 263 HG2 -0.49 -0.03 0.03 -0.04 2.34 1.81 1b3bB1 GLU 263 HG3 -0.20 -0.03 0.07 -0.04 2.34 2.14 1b3bB1 HIS 264 H -0.09 0.72 -0.07 -0.55 8.41 8.43 1b3bB1 HIS 264 HA -0.11 0.04 0.85 -0.75 4.63 4.66 1b3bB1 HIS 264 HB2 -0.38 0.17 0.04 -0.04 3.26 3.06 1b3bB1 HIS 264 HB3 -0.17 -0.12 0.04 -0.04 3.20 2.90 1b3bB1 HIS 264 HD2 -0.17 -0.04 -0.05 -0.04 6.97 6.67 1b3bB1 HIS 264 HE1 -0.27 -0.05 -0.03 -0.04 7.75 7.36 1b3bB1 GLY 265 H 0.03 0.09 0.07 -0.55 8.43 8.07 1b3bB1 GLY 265 HA2 0.03 0.07 0.34 -0.51 4.01 3.94 1b3bB1 GLY 265 HA3 0.04 -0.07 0.32 -0.51 4.01 3.79 1b3bB1 THR 266 H 0.10 0.09 -0.24 -0.55 8.28 7.69 1b3bB1 THR 266 HA 0.07 0.23 1.09 -0.75 4.39 5.03 1b3bB1 THR 266 HB 0.03 -0.22 0.15 -0.04 4.32 4.24 1b3bB1 THR 266 HG23 0.04 0.01 -0.16 -0.04 1.22 1.08 1b3bB1 VAL 267 H -0.02 0.02 0.14 -0.55 8.24 7.83 1b3bB1 VAL 267 HA 0.05 0.24 0.49 -0.75 4.13 4.15 1b3bB1 VAL 267 HB -0.47 0.02 -0.01 -0.04 2.12 1.61 1b3bB1 VAL 267 HG13 -0.52 0.04 -0.03 -0.04 0.97 0.41 1b3bB1 VAL 267 HG23 -0.27 -0.03 -0.12 -0.04 0.95 0.49 1b3bB1 VAL 268 H 0.02 -0.14 -0.32 -0.55 8.24 7.25 1b3bB1 VAL 268 HA -0.04 0.11 0.27 -0.75 4.13 3.72 1b3bB1 VAL 268 HB 0.04 0.08 -0.16 -0.04 2.12 2.03 1b3bB1 VAL 268 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1b3bB1 VAL 268 HG23 0.00 -0.03 -0.06 -0.04 0.95 0.82 1b3bB1 THR 269 H 0.01 0.12 0.02 -0.55 8.28 7.88 1b3bB1 THR 269 HA 0.02 -0.01 0.29 -0.75 4.39 3.93 1b3bB1 THR 269 HB 0.18 0.14 0.05 -0.04 4.32 4.65 1b3bB1 THR 269 HG23 0.04 -0.01 0.00 -0.04 1.22 1.21 1b3bB1 TYR 270 H -0.11 0.23 -1.22 -0.55 8.29 6.64 1b3bB1 TYR 270 HA -0.74 0.03 0.28 -0.75 4.56 3.37 1b3bB1 TYR 270 HB2 -1.20 0.05 0.02 -0.04 3.06 1.88 1b3bB1 TYR 270 HB3 -0.43 -0.04 0.03 -0.04 2.98 2.50 1b3bB1 TYR 270 HD2 -0.65 -0.06 -0.18 -0.04 7.15 6.22 1b3bB1 TYR 270 HE2 0.12 -0.05 -0.12 -0.04 6.85 6.76 1b3bB1 PRO 271 HA -0.18 0.00 0.48 -0.51 4.44 4.23 1b3bB1 PRO 271 HB2 -0.23 0.01 -0.01 -0.04 2.28 2.01 1b3bB1 PRO 271 HB3 -0.15 0.03 0.13 -0.04 2.02 1.98 1b3bB1 PRO 271 HG2 -0.48 0.00 0.04 -0.04 2.03 1.56 1b3bB1 PRO 271 HG3 -0.16 0.03 0.07 -0.04 2.03 1.92 1b3bB1 PRO 271 HD2 -0.56 0.03 0.18 -0.04 3.68 3.29 1b3bB1 PRO 271 HD3 -0.15 0.20 0.17 -0.04 3.65 3.83 1b3bB1 LYS 272 H -0.12 0.09 0.17 -0.55 8.42 8.00 1b3bB1 LYS 272 HA -0.08 -0.02 0.30 -0.75 4.32 3.77 1b3bB1 LYS 272 HB2 -0.19 0.00 -0.45 -0.04 1.87 1.19 1b3bB1 LYS 272 HB3 -0.03 0.03 0.27 -0.04 1.79 2.01 1b3bB1 LYS 272 HG2 -0.09 -0.02 0.06 -0.04 1.46 1.37 1b3bB1 LYS 272 HG3 -0.08 -0.02 -0.02 -0.04 1.46 1.29 1b3bB1 LYS 272 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 1b3bB1 LYS 272 HD3 -0.04 0.01 0.02 -0.04 1.68 1.62 1b3bB1 LYS 272 HE2 -0.16 -0.04 -0.00 -0.04 2.99 2.75 1b3bB1 LYS 272 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.84 1b3bB1 GLY 273 H -0.00 0.11 -0.04 -0.55 8.43 7.96 1b3bB1 GLY 273 HA2 0.16 0.29 0.76 -0.51 4.01 4.71 1b3bB1 GLY 273 HA3 0.32 0.05 0.14 -0.51 4.01 4.00 1b3bB1 GLU 274 H 0.10 0.69 0.26 -0.55 8.60 9.10 1b3bB1 GLU 274 HA 0.06 0.06 0.65 -0.75 4.29 4.30 1b3bB1 GLU 274 HB2 0.11 0.08 0.14 -0.04 2.09 2.38 1b3bB1 GLU 274 HB3 0.18 -0.01 0.05 -0.04 1.99 2.17 1b3bB1 GLU 274 HG2 0.05 0.01 0.05 -0.04 2.34 2.41 1b3bB1 GLU 274 HG3 0.04 -0.00 0.00 -0.04 2.34 2.34 1b3bB1 ARG 275 H 0.05 0.17 0.24 -0.55 8.46 8.36 1b3bB1 ARG 275 HA 0.04 0.15 0.55 -0.75 4.34 4.33 1b3bB1 ARG 275 HB2 0.03 0.00 0.20 -0.04 1.90 2.08 1b3bB1 ARG 275 HB3 0.02 -0.02 -0.01 -0.04 1.80 1.75 1b3bB1 ARG 275 HG2 0.01 -0.05 0.03 -0.04 1.67 1.63 1b3bB1 ARG 275 HG3 0.02 0.09 0.05 -0.04 1.67 1.79 1b3bB1 ARG 275 HD2 0.02 0.04 0.03 -0.04 3.22 3.26 1b3bB1 ARG 275 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 1b3bB1 ILE 276 H 0.03 0.85 0.47 -0.55 8.25 9.05 1b3bB1 ILE 276 HA 0.02 0.13 0.77 -0.75 4.18 4.34 1b3bB1 ILE 276 HB -0.00 -0.09 0.02 -0.04 1.89 1.77 1b3bB1 ILE 276 HG12 0.08 0.10 -0.30 -0.04 1.49 1.33 1b3bB1 ILE 276 HG13 0.02 -0.13 -0.28 -0.04 1.21 0.78 1b3bB1 ILE 276 HG23 0.04 0.06 -0.29 -0.04 0.93 0.70 1b3bB1 ILE 276 HD13 -0.00 -0.02 -0.27 -0.04 0.88 0.55 1b3bB1 THR 277 H 0.00 0.16 0.14 -0.55 8.28 8.03 1b3bB1 THR 277 HA 0.01 0.15 0.61 -0.75 4.39 4.40 1b3bB1 THR 277 HB 0.01 0.14 0.13 -0.04 4.32 4.55 1b3bB1 THR 277 HG23 -0.00 -0.09 0.03 -0.04 1.22 1.12 1b3bB1 ASN 278 H 0.01 0.24 0.16 -0.55 8.53 8.39 1b3bB1 ASN 278 HA -0.00 0.08 0.30 -0.75 4.76 4.38 1b3bB1 ASN 278 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 1b3bB1 ASN 278 HB3 0.01 0.04 -0.09 -0.04 2.79 2.71 1b3bB1 ASN 278 HD21 0.01 0.18 -0.09 -0.04 7.03 7.09 1b3bB1 ASN 278 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.58 1b3bB1 GLU 279 H 0.00 0.08 -0.16 -0.55 8.60 7.98 1b3bB1 GLU 279 HA -0.02 0.12 0.33 -0.75 4.29 3.97 1b3bB1 GLU 279 HB2 0.00 -0.03 -0.01 -0.04 2.09 2.01 1b3bB1 GLU 279 HB3 0.00 0.09 -0.03 -0.04 1.99 2.01 1b3bB1 GLU 279 HG2 0.02 -0.11 0.03 -0.04 2.34 2.24 1b3bB1 GLU 279 HG3 0.03 0.05 0.00 -0.04 2.34 2.38 1b3bB1 GLU 280 H -0.01 0.03 -0.47 -0.55 8.60 7.61 1b3bB1 GLU 280 HA -0.03 0.13 0.32 -0.75 4.29 3.95 1b3bB1 GLU 280 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.10 1b3bB1 GLU 280 HB3 -0.04 0.08 -0.16 -0.04 1.99 1.82 1b3bB1 GLU 280 HG2 -0.03 0.10 -0.02 -0.04 2.34 2.34 1b3bB1 GLU 280 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.22 1b3bB1 LEU 281 H -0.02 0.33 -0.27 -0.55 8.37 7.87 1b3bB1 LEU 281 HA -0.03 0.05 0.20 -0.75 4.35 3.82 1b3bB1 LEU 281 HB2 -0.00 0.02 -0.07 -0.04 1.64 1.54 1b3bB1 LEU 281 HB3 -0.00 0.05 -0.12 -0.04 1.64 1.53 1b3bB1 LEU 281 HG 0.03 0.04 -0.21 -0.04 1.64 1.46 1b3bB1 LEU 281 HD13 0.00 -0.03 -0.42 -0.04 0.93 0.43 1b3bB1 LEU 281 HD23 0.02 -0.01 -0.43 -0.04 0.89 0.43 1b3bB1 LEU 282 H -0.02 0.29 -0.41 -0.55 8.37 7.67 1b3bB1 LEU 282 HA -0.02 -0.01 0.30 -0.75 4.35 3.87 1b3bB1 LEU 282 HB2 -0.04 0.20 0.03 -0.04 1.64 1.78 1b3bB1 LEU 282 HB3 -0.05 -0.03 -0.06 -0.04 1.64 1.46 1b3bB1 LEU 282 HG -0.02 0.09 -0.05 -0.04 1.64 1.62 1b3bB1 LEU 282 HD13 -0.06 -0.04 -0.13 -0.04 0.93 0.66 1b3bB1 LEU 282 HD23 -0.02 -0.03 -0.14 -0.04 0.89 0.66 1b3bB1 GLU 283 H -0.04 0.27 -0.43 -0.55 8.60 7.86 1b3bB1 GLU 283 HA -0.03 0.07 0.50 -0.75 4.29 4.07 1b3bB1 GLU 283 HB2 -0.04 -0.00 0.09 -0.04 2.09 2.10 1b3bB1 GLU 283 HB3 -0.04 -0.02 0.03 -0.04 1.99 1.92 1b3bB1 GLU 283 HG2 -0.02 0.10 -0.06 -0.04 2.34 2.32 1b3bB1 GLU 283 HG3 -0.03 -0.04 -0.22 -0.04 2.34 2.01 1b3bB1 LEU 284 H -0.04 0.28 -0.62 -0.55 8.37 7.43 1b3bB1 LEU 284 HA -0.11 -0.03 0.27 -0.75 4.35 3.72 1b3bB1 LEU 284 HB2 -0.03 0.22 0.03 -0.04 1.64 1.83 1b3bB1 LEU 284 HB3 -0.05 -0.06 -0.19 -0.04 1.64 1.30 1b3bB1 LEU 284 HG -0.10 0.01 -0.07 -0.04 1.64 1.44 1b3bB1 LEU 284 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 1b3bB1 LEU 284 HD23 -0.44 -0.01 -0.10 -0.04 0.89 0.29 1b3bB1 ASP 285 H -0.08 0.08 0.05 -0.55 8.40 7.90 1b3bB1 ASP 285 HA -0.01 0.20 0.63 -0.75 4.63 4.69 1b3bB1 ASP 285 HB2 -0.02 0.03 0.10 -0.04 2.71 2.78 1b3bB1 ASP 285 HB3 -0.01 -0.07 0.21 -0.04 2.70 2.78 1b3bB1 VAL 286 H 0.01 0.41 -0.19 -0.55 8.24 7.92 1b3bB1 VAL 286 HA 0.03 0.20 0.86 -0.75 4.13 4.48 1b3bB1 VAL 286 HB 0.05 0.04 -0.25 -0.04 2.12 1.91 1b3bB1 VAL 286 HG13 0.07 -0.02 -0.42 -0.04 0.97 0.56 1b3bB1 VAL 286 HG23 0.03 -0.00 -0.32 -0.04 0.95 0.61 1b3bB1 ASP 287 H 0.03 0.18 0.24 -0.55 8.40 8.30 1b3bB1 ASP 287 HA 0.02 0.08 0.56 -0.75 4.63 4.54 1b3bB1 ASP 287 HB2 0.02 0.09 0.23 -0.04 2.71 3.01 1b3bB1 ASP 287 HB3 0.02 0.03 0.10 -0.04 2.70 2.81 1b3bB1 ILE 288 H 0.03 0.39 0.16 -0.55 8.25 8.28 1b3bB1 ILE 288 HA 0.03 0.38 1.13 -0.75 4.18 4.96 1b3bB1 ILE 288 HB 0.03 -0.01 0.03 -0.04 1.89 1.91 1b3bB1 ILE 288 HG12 0.03 -0.05 -0.11 -0.04 1.49 1.32 1b3bB1 ILE 288 HG13 0.03 0.15 -0.24 -0.04 1.21 1.11 1b3bB1 ILE 288 HG23 0.03 -0.04 -0.30 -0.04 0.93 0.58 1b3bB1 ILE 288 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.71 1b3bB1 LEU 289 H 0.02 0.71 0.36 -0.55 8.37 8.92 1b3bB1 LEU 289 HA 0.03 0.17 0.92 -0.75 4.35 4.72 1b3bB1 LEU 289 HB2 0.01 0.08 -0.00 -0.04 1.64 1.69 1b3bB1 LEU 289 HB3 0.01 -0.02 0.15 -0.04 1.64 1.73 1b3bB1 LEU 289 HG 0.01 -0.13 -0.23 -0.04 1.64 1.24 1b3bB1 LEU 289 HD13 0.01 0.03 -0.09 -0.04 0.93 0.83 1b3bB1 LEU 289 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 1b3bB1 VAL 290 H 0.03 0.71 0.29 -0.55 8.24 8.72 1b3bB1 VAL 290 HA 0.03 0.39 1.03 -0.75 4.13 4.83 1b3bB1 VAL 290 HB 0.05 -0.04 0.22 -0.04 2.12 2.31 1b3bB1 VAL 290 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 1b3bB1 VAL 290 HG23 0.04 0.03 -0.21 -0.04 0.95 0.76 1b3bB1 PRO 291 HA 0.02 0.03 0.53 -0.51 4.44 4.51 1b3bB1 PRO 291 HB2 0.00 -0.05 0.08 -0.04 2.28 2.28 1b3bB1 PRO 291 HB3 0.00 0.07 -0.00 -0.04 2.02 2.05 1b3bB1 PRO 291 HG2 0.00 -0.11 0.05 -0.04 2.03 1.94 1b3bB1 PRO 291 HG3 0.00 0.08 -0.09 -0.04 2.03 1.98 1b3bB1 PRO 291 HD2 0.02 0.38 -0.03 -0.04 3.68 4.01 1b3bB1 PRO 291 HD3 0.01 0.18 -0.39 -0.04 3.65 3.42 1b3bB1 ALA 292 H 0.03 0.51 0.30 -0.55 8.40 8.70 1b3bB1 ALA 292 HA 0.02 0.05 0.73 -0.75 4.34 4.38 1b3bB1 ALA 292 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 1b3bB1 ALA 293 H 0.02 0.12 -0.43 -0.55 8.40 7.57 1b3bB1 ALA 293 HA 0.03 0.10 0.86 -0.75 4.34 4.58 1b3bB1 ALA 293 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31 1b3bB1 LEU 294 H 0.02 0.12 0.08 -0.55 8.37 8.04 1b3bB1 LEU 294 HA 0.02 0.21 0.92 -0.75 4.35 4.75 1b3bB1 LEU 294 HB2 0.03 0.01 0.04 -0.04 1.64 1.67 1b3bB1 LEU 294 HB3 0.03 0.05 0.11 -0.04 1.64 1.79 1b3bB1 LEU 294 HG 0.03 -0.10 -0.12 -0.04 1.64 1.41 1b3bB1 LEU 294 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 1b3bB1 LEU 294 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 1b3bB1 GLU 295 H 0.02 0.09 0.14 -0.55 8.60 8.30 1b3bB1 GLU 295 HA 0.01 0.15 0.33 -0.75 4.29 4.03 1b3bB1 GLU 295 HB2 0.03 -0.05 -0.01 -0.04 2.09 2.01 1b3bB1 GLU 295 HB3 0.02 0.14 0.14 -0.04 1.99 2.24 1b3bB1 GLU 295 HG2 0.01 0.25 0.06 -0.04 2.34 2.62 1b3bB1 GLU 295 HG3 0.02 -0.16 0.15 -0.04 2.34 2.31 1b3bB1 GLY 296 H 0.02 0.55 0.18 -0.55 8.43 8.64 1b3bB1 GLY 296 HA2 0.06 -0.04 0.20 -0.51 4.01 3.73 1b3bB1 GLY 296 HA3 0.08 -0.01 0.29 -0.51 4.01 3.85 1b3bB1 ALA 297 H 0.02 0.09 -0.69 -0.55 8.40 7.28 1b3bB1 ALA 297 HA 0.02 -0.02 0.26 -0.75 4.34 3.84 1b3bB1 ALA 297 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.36 1b3bB1 ILE 298 H -0.03 0.61 -0.21 -0.55 8.25 8.07 1b3bB1 ILE 298 HA -0.20 0.11 0.76 -0.75 4.18 4.10 1b3bB1 ILE 298 HB -0.03 -0.12 0.01 -0.04 1.89 1.71 1b3bB1 ILE 298 HG12 -0.06 0.08 -0.16 -0.04 1.49 1.31 1b3bB1 ILE 298 HG13 -0.04 -0.11 -0.24 -0.04 1.21 0.78 1b3bB1 ILE 298 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.72 1b3bB1 ILE 298 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.70 1b3bB1 HIS 299 H -0.55 0.16 0.13 -0.55 8.41 7.61 1b3bB1 HIS 299 HA 0.00 0.07 0.91 -0.75 4.63 4.86 1b3bB1 HIS 299 HB2 0.00 -0.17 0.18 -0.04 3.26 3.24 1b3bB1 HIS 299 HB3 0.00 0.19 -0.03 -0.04 3.20 3.32 1b3bB1 HIS 299 HD2 0.00 -0.31 -0.24 -0.04 6.97 6.38 1b3bB1 HIS 299 HE1 0.00 0.02 0.00 -0.04 7.75 7.73 1b3bB1 ALA 300 H 0.15 0.14 0.11 -0.55 8.40 8.25 1b3bB1 ALA 300 HA 0.06 0.09 0.23 -0.75 4.34 3.97 1b3bB1 ALA 300 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1b3bB1 GLY 301 H 0.27 0.03 -0.16 -0.55 8.43 8.03 1b3bB1 GLY 301 HA2 0.08 0.10 0.33 -0.51 4.01 4.01 1b3bB1 GLY 301 HA3 0.18 0.00 0.26 -0.51 4.01 3.94 1b3bB1 ASN 302 H 0.01 -0.04 -0.15 -0.55 8.53 7.81 1b3bB1 ASN 302 HA -0.03 0.10 0.38 -0.75 4.76 4.45 1b3bB1 ASN 302 HB2 -0.23 -0.17 0.22 -0.04 2.88 2.65 1b3bB1 ASN 302 HB3 -0.12 0.07 -0.03 -0.04 2.79 2.67 1b3bB1 ASN 302 HD21 -0.09 -0.06 0.02 -0.04 7.03 6.85 1b3bB1 ASN 302 HD22 -0.08 0.08 -0.02 -0.04 7.74 7.68 1b3bB1 ALA 303 H -0.04 0.45 -0.02 -0.55 8.40 8.25 1b3bB1 ALA 303 HA -0.02 -0.01 0.27 -0.75 4.34 3.83 1b3bB1 ALA 303 HB3 0.01 0.00 -0.07 -0.04 1.41 1.31 1b3bB1 GLU 304 H 0.01 0.24 -0.27 -0.55 8.60 8.03 1b3bB1 GLU 304 HA 0.00 0.06 0.36 -0.75 4.29 3.97 1b3bB1 GLU 304 HB2 0.01 0.08 0.05 -0.04 2.09 2.18 1b3bB1 GLU 304 HB3 0.01 -0.01 0.07 -0.04 1.99 2.01 1b3bB1 GLU 304 HG2 0.01 -0.07 0.02 -0.04 2.34 2.26 1b3bB1 GLU 304 HG3 0.01 -0.05 0.01 -0.04 2.34 2.28 1b3bB1 ARG 305 H -0.01 1.10 -0.09 -0.55 8.46 8.91 1b3bB1 ARG 305 HA -0.01 0.18 0.89 -0.75 4.34 4.65 1b3bB1 ARG 305 HB2 -0.01 0.08 0.14 -0.04 1.90 2.08 1b3bB1 ARG 305 HB3 -0.01 -0.08 -0.00 -0.04 1.80 1.66 1b3bB1 ARG 305 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.57 1b3bB1 ARG 305 HG3 -0.00 0.07 -0.05 -0.04 1.67 1.64 1b3bB1 ARG 305 HD2 0.01 0.07 -0.04 -0.04 3.22 3.22 1b3bB1 ARG 305 HD3 0.00 -0.08 -0.02 -0.04 3.22 3.08 1b3bB1 ILE 306 H -0.02 0.25 -0.17 -0.55 8.25 7.76 1b3bB1 ILE 306 HA -0.02 0.02 0.44 -0.75 4.18 3.87 1b3bB1 ILE 306 HB -0.01 0.09 0.03 -0.04 1.89 1.96 1b3bB1 ILE 306 HG12 -0.04 -0.02 -0.23 -0.04 1.49 1.17 1b3bB1 ILE 306 HG13 -0.03 -0.01 -0.32 -0.04 1.21 0.81 1b3bB1 ILE 306 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.82 1b3bB1 ILE 306 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 1b3bB1 LYS 307 H -0.01 0.20 0.16 -0.55 8.42 8.21 1b3bB1 LYS 307 HA -0.00 0.20 0.65 -0.75 4.32 4.42 1b3bB1 LYS 307 HB2 -0.01 0.00 0.00 -0.04 1.87 1.82 1b3bB1 LYS 307 HB3 -0.00 -0.06 0.09 -0.04 1.79 1.77 1b3bB1 LYS 307 HG2 -0.01 0.09 -0.13 -0.04 1.46 1.37 1b3bB1 LYS 307 HG3 -0.02 0.17 0.03 -0.04 1.46 1.60 1b3bB1 LYS 307 HD2 -0.01 -0.10 -0.01 -0.04 1.69 1.53 1b3bB1 LYS 307 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1b3bB1 LYS 307 HE2 -0.01 0.00 0.01 -0.04 2.99 2.94 1b3bB1 LYS 307 HE3 -0.02 0.10 0.02 -0.04 2.99 3.05 1b3bB1 ALA 308 H -0.00 -0.04 -0.13 -0.55 8.40 7.68 1b3bB1 ALA 308 HA 0.01 0.44 0.46 -0.75 4.34 4.50 1b3bB1 ALA 308 HB3 0.01 -0.03 -0.07 -0.04 1.41 1.27 1b3bB1 LYS 309 H 0.01 0.25 0.35 -0.55 8.42 8.48 1b3bB1 LYS 309 HA 0.01 0.13 0.55 -0.75 4.32 4.26 1b3bB1 LYS 309 HB2 0.02 0.07 0.26 -0.04 1.87 2.18 1b3bB1 LYS 309 HB3 0.02 -0.03 0.14 -0.04 1.79 1.88 1b3bB1 LYS 309 HG2 0.01 0.03 0.08 -0.04 1.46 1.53 1b3bB1 LYS 309 HG3 0.01 0.07 0.13 -0.04 1.46 1.64 1b3bB1 LYS 309 HD2 0.02 -0.11 0.08 -0.04 1.69 1.64 1b3bB1 LYS 309 HD3 0.02 0.00 0.07 -0.04 1.68 1.73 1b3bB1 LYS 309 HE2 0.01 0.02 0.03 -0.04 2.99 3.02 1b3bB1 LYS 309 HE3 0.01 0.04 0.02 -0.04 2.99 3.01 1b3bB1 ALA 310 H 0.02 0.37 0.18 -0.55 8.40 8.42 1b3bB1 ALA 310 HA 0.03 0.25 0.83 -0.75 4.34 4.69 1b3bB1 ALA 310 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.36 1b3bB1 VAL 311 H 0.03 0.87 0.33 -0.55 8.24 8.92 1b3bB1 VAL 311 HA 0.02 0.24 1.14 -0.75 4.13 4.77 1b3bB1 VAL 311 HB 0.01 -0.09 0.15 -0.04 2.12 2.15 1b3bB1 VAL 311 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 1b3bB1 VAL 311 HG23 0.01 0.03 -0.22 -0.04 0.95 0.72 1b3bB1 VAL 312 H 0.03 0.55 0.17 -0.55 8.24 8.45 1b3bB1 VAL 312 HA 0.05 0.12 0.83 -0.75 4.13 4.37 1b3bB1 VAL 312 HB 0.04 -0.04 0.08 -0.04 2.12 2.16 1b3bB1 VAL 312 HG13 0.05 0.01 -0.17 -0.04 0.97 0.82 1b3bB1 VAL 312 HG23 0.05 0.02 -0.21 -0.04 0.95 0.77 1b3bB1 GLU 313 H 0.02 0.46 0.04 -0.55 8.60 8.58 1b3bB1 GLU 313 HA 0.01 -0.00 0.43 -0.75 4.29 3.98 1b3bB1 GLU 313 HB2 -0.01 0.18 0.18 -0.04 2.09 2.40 1b3bB1 GLU 313 HB3 -0.02 0.04 0.10 -0.04 1.99 2.07 1b3bB1 GLU 313 HG2 -0.01 -0.08 -0.00 -0.04 2.34 2.21 1b3bB1 GLU 313 HG3 -0.00 0.09 -0.07 -0.04 2.34 2.31 1b3bB1 GLY 314 H 0.02 0.21 0.03 -0.55 8.43 8.14 1b3bB1 GLY 314 HA2 0.02 0.08 0.30 -0.51 4.01 3.90 1b3bB1 GLY 314 HA3 0.02 -0.05 0.10 -0.51 4.01 3.57 1b3bB1 ALA 315 H 0.01 0.37 0.01 -0.55 8.40 8.24 1b3bB1 ALA 315 HA 0.00 0.15 0.68 -0.75 4.34 4.42 1b3bB1 ALA 315 HB3 0.01 -0.04 -0.06 -0.04 1.41 1.27 1b3bB1 ASN 316 H -0.01 0.17 0.01 -0.55 8.53 8.16 1b3bB1 ASN 316 HA -0.06 0.15 0.82 -0.75 4.76 4.91 1b3bB1 ASN 316 HB2 -0.02 -0.03 0.11 -0.04 2.88 2.91 1b3bB1 ASN 316 HB3 -0.05 0.02 -0.05 -0.04 2.79 2.67 1b3bB1 ASN 316 HD21 -0.01 0.05 -0.04 -0.04 7.03 6.99 1b3bB1 ASN 316 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.65 1b3bB1 GLY 317 H -0.09 0.15 0.12 -0.55 8.43 8.06 1b3bB1 GLY 317 HA2 -0.05 0.06 0.33 -0.51 4.01 3.84 1b3bB1 GLY 317 HA3 -0.05 0.05 0.35 -0.51 4.01 3.85 1b3bB1 PRO 318 HA 0.00 0.09 0.49 -0.51 4.44 4.52 1b3bB1 PRO 318 HB2 -0.01 0.04 -0.07 -0.04 2.28 2.20 1b3bB1 PRO 318 HB3 -0.00 0.04 -0.00 -0.04 2.02 2.02 1b3bB1 PRO 318 HG2 -0.01 0.05 -0.03 -0.04 2.03 2.00 1b3bB1 PRO 318 HG3 -0.01 -0.02 -0.30 -0.04 2.03 1.67 1b3bB1 PRO 318 HD2 -0.02 0.07 0.06 -0.04 3.68 3.75 1b3bB1 PRO 318 HD3 -0.03 0.06 -0.36 -0.04 3.65 3.28 1b3bB1 THR 319 H -0.01 0.12 -0.15 -0.55 8.28 7.70 1b3bB1 THR 319 HA -0.00 0.32 0.87 -0.75 4.39 4.83 1b3bB1 THR 319 HB -0.00 0.06 -0.09 -0.04 4.32 4.25 1b3bB1 THR 319 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.06 1b3bB1 THR 320 H 0.03 0.54 0.31 -0.55 8.28 8.61 1b3bB1 THR 320 HA 0.02 0.20 0.57 -0.75 4.39 4.43 1b3bB1 THR 320 HB 0.04 -0.10 0.14 -0.04 4.32 4.36 1b3bB1 THR 320 HG23 0.05 0.03 0.07 -0.04 1.22 1.33 1b3bB1 PRO 321 HA 0.01 0.10 0.44 -0.51 4.44 4.48 1b3bB1 PRO 321 HB2 0.01 0.08 0.00 -0.04 2.28 2.33 1b3bB1 PRO 321 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 1b3bB1 PRO 321 HG2 0.01 0.00 0.13 -0.04 2.03 2.13 1b3bB1 PRO 321 HG3 0.02 0.12 0.11 -0.04 2.03 2.23 1b3bB1 PRO 321 HD2 0.02 0.07 0.27 -0.04 3.68 4.00 1b3bB1 PRO 321 HD3 0.02 0.21 0.21 -0.04 3.65 4.05 1b3bB1 GLU 322 H 0.02 0.11 -0.18 -0.55 8.60 8.01 1b3bB1 GLU 322 HA 0.01 0.14 0.38 -0.75 4.29 4.07 1b3bB1 GLU 322 HB2 0.03 -0.08 -0.03 -0.04 2.09 1.98 1b3bB1 GLU 322 HB3 0.02 0.11 0.07 -0.04 1.99 2.14 1b3bB1 GLU 322 HG2 0.03 -0.10 0.09 -0.04 2.34 2.31 1b3bB1 GLU 322 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 1b3bB1 ALA 323 H 0.03 0.04 -0.32 -0.55 8.40 7.60 1b3bB1 ALA 323 HA 0.02 0.07 0.24 -0.75 4.34 3.91 1b3bB1 ALA 323 HB3 0.01 0.01 -0.09 -0.04 1.41 1.30 1b3bB1 ASP 324 H 0.01 0.38 -0.31 -0.55 8.40 7.93 1b3bB1 ASP 324 HA 0.01 0.02 0.32 -0.75 4.63 4.22 1b3bB1 ASP 324 HB2 0.01 0.13 0.25 -0.04 2.71 3.06 1b3bB1 ASP 324 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 1b3bB1 GLU 325 H 0.01 0.48 -0.02 -0.55 8.60 8.53 1b3bB1 GLU 325 HA 0.00 0.01 0.36 -0.75 4.29 3.91 1b3bB1 GLU 325 HB2 0.01 0.09 0.16 -0.04 2.09 2.30 1b3bB1 GLU 325 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 1b3bB1 GLU 325 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 1b3bB1 GLU 325 HG3 0.00 0.13 0.08 -0.04 2.34 2.51 1b3bB1 ILE 326 H 0.01 0.40 -0.21 -0.55 8.25 7.90 1b3bB1 ILE 326 HA 0.01 0.03 0.39 -0.75 4.18 3.86 1b3bB1 ILE 326 HB 0.01 0.01 0.05 -0.04 1.89 1.92 1b3bB1 ILE 326 HG12 0.01 -0.00 -0.00 -0.04 1.49 1.45 1b3bB1 ILE 326 HG13 0.01 0.11 0.08 -0.04 1.21 1.37 1b3bB1 ILE 326 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 1b3bB1 ILE 326 HD13 0.02 -0.05 -0.08 -0.04 0.88 0.72 1b3bB1 LEU 327 H 0.00 0.72 -0.07 -0.55 8.37 8.48 1b3bB1 LEU 327 HA 0.00 0.08 0.40 -0.75 4.35 4.09 1b3bB1 LEU 327 HB2 0.00 0.00 0.15 -0.04 1.64 1.76 1b3bB1 LEU 327 HB3 0.00 0.04 -0.06 -0.04 1.64 1.59 1b3bB1 LEU 327 HG 0.00 0.01 0.03 -0.04 1.64 1.64 1b3bB1 LEU 327 HD13 -0.00 -0.08 -0.24 -0.04 0.93 0.57 1b3bB1 LEU 327 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 1b3bB1 SER 328 H 0.00 0.74 0.00 -0.55 8.46 8.66 1b3bB1 SER 328 HA 0.01 0.05 0.39 -0.75 4.49 4.18 1b3bB1 SER 328 HB2 0.00 0.09 0.13 -0.04 3.95 4.13 1b3bB1 SER 328 HB3 0.00 -0.02 0.00 -0.04 3.93 3.88 1b3bB1 ARG 329 H 0.00 0.57 -0.10 -0.55 8.46 8.39 1b3bB1 ARG 329 HA 0.00 -0.02 0.38 -0.75 4.34 3.95 1b3bB1 ARG 329 HB2 0.00 0.21 0.25 -0.04 1.90 2.32 1b3bB1 ARG 329 HB3 0.00 0.05 0.05 -0.04 1.80 1.86 1b3bB1 ARG 329 HG2 0.00 -0.00 0.06 -0.04 1.67 1.69 1b3bB1 ARG 329 HG3 0.00 -0.05 0.04 -0.04 1.67 1.61 1b3bB1 ARG 329 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1b3bB1 ARG 329 HD3 0.00 -0.07 -0.03 -0.04 3.22 3.08 1b3bB1 ARG 330 H 0.00 0.54 -0.18 -0.55 8.46 8.27 1b3bB1 ARG 330 HA 0.00 -0.02 0.43 -0.75 4.34 4.00 1b3bB1 ARG 330 HB2 0.00 0.02 0.10 -0.04 1.90 1.98 1b3bB1 ARG 330 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 1b3bB1 ARG 330 HG2 0.00 -0.10 0.01 -0.04 1.67 1.55 1b3bB1 ARG 330 HG3 0.00 0.35 0.07 -0.04 1.67 2.05 1b3bB1 ARG 330 HD2 0.00 -0.13 -0.06 -0.04 3.22 2.99 1b3bB1 ARG 330 HD3 0.00 -0.02 -0.14 -0.04 3.22 3.02 1b3bB1 GLY 331 H 0.01 0.33 -0.63 -0.55 8.43 7.59 1b3bB1 GLY 331 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1b3bB1 GLY 331 HA3 0.01 0.03 0.52 -0.51 4.01 4.05 1b3bB1 ILE 332 H 0.01 0.48 -0.04 -0.55 8.25 8.15 1b3bB1 ILE 332 HA 0.01 0.25 0.73 -0.75 4.18 4.42 1b3bB1 ILE 332 HB 0.01 -0.18 -0.01 -0.04 1.89 1.66 1b3bB1 ILE 332 HG12 0.01 0.15 -0.07 -0.04 1.49 1.53 1b3bB1 ILE 332 HG13 0.01 -0.02 -0.23 -0.04 1.21 0.93 1b3bB1 ILE 332 HG23 0.01 -0.00 -0.38 -0.04 0.93 0.52 1b3bB1 ILE 332 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 1b3bB1 LEU 333 H 0.02 0.50 0.30 -0.55 8.37 8.64 1b3bB1 LEU 333 HA 0.01 0.02 0.53 -0.75 4.35 4.16 1b3bB1 LEU 333 HB2 0.03 0.12 0.11 -0.04 1.64 1.86 1b3bB1 LEU 333 HB3 0.04 0.03 0.23 -0.04 1.64 1.90 1b3bB1 LEU 333 HG 0.06 -0.14 -0.26 -0.04 1.64 1.26 1b3bB1 LEU 333 HD13 0.00 -0.04 -0.02 -0.04 0.93 0.83 1b3bB1 LEU 333 HD23 0.11 0.02 -0.02 -0.04 0.89 0.95 1b3bB1 VAL 334 H 0.01 0.14 0.14 -0.55 8.24 7.98 1b3bB1 VAL 334 HA 0.01 0.23 1.03 -0.75 4.13 4.65 1b3bB1 VAL 334 HB 0.00 -0.10 0.16 -0.04 2.12 2.14 1b3bB1 VAL 334 HG13 -0.00 -0.04 -0.17 -0.04 0.97 0.73 1b3bB1 VAL 334 HG23 0.01 0.07 -0.24 -0.04 0.95 0.75 1b3bB1 VAL 335 H 0.03 0.60 0.18 -0.55 8.24 8.50 1b3bB1 VAL 335 HA -0.03 0.09 0.52 -0.75 4.13 3.96 1b3bB1 VAL 335 HB 0.06 -0.14 0.20 -0.04 2.12 2.20 1b3bB1 VAL 335 HG13 0.08 0.02 -0.10 -0.04 0.97 0.93 1b3bB1 VAL 335 HG23 0.13 0.04 -0.07 -0.04 0.95 1.01 1b3bB1 PRO 336 HA -0.04 -0.02 0.45 -0.51 4.44 4.32 1b3bB1 PRO 336 HB2 -0.14 -0.06 0.03 -0.04 2.28 2.07 1b3bB1 PRO 336 HB3 -0.07 -0.02 0.17 -0.04 2.02 2.07 1b3bB1 PRO 336 HG2 -0.11 0.02 0.08 -0.04 2.03 1.97 1b3bB1 PRO 336 HG3 -0.11 0.22 -0.15 -0.04 2.03 1.95 1b3bB1 PRO 336 HD2 -0.10 0.13 0.20 -0.04 3.68 3.87 1b3bB1 PRO 336 HD3 -0.06 0.20 0.18 -0.04 3.65 3.93 1b3bB1 ASP 337 H -0.06 0.12 0.23 -0.55 8.40 8.14 1b3bB1 ASP 337 HA -0.03 0.23 0.48 -0.75 4.63 4.56 1b3bB1 ASP 337 HB2 -0.07 0.07 0.02 -0.04 2.71 2.69 1b3bB1 ASP 337 HB3 -0.05 0.15 0.21 -0.04 2.70 2.96 1b3bB1 ILE 338 H -0.14 0.05 -0.16 -0.55 8.25 7.45 1b3bB1 ILE 338 HA -0.06 0.04 0.25 -0.75 4.18 3.65 1b3bB1 ILE 338 HB -0.08 0.15 -0.12 -0.04 1.89 1.79 1b3bB1 ILE 338 HG12 -0.25 -0.18 -0.02 -0.04 1.49 1.00 1b3bB1 ILE 338 HG13 -0.18 -0.03 -0.11 -0.04 1.21 0.85 1b3bB1 ILE 338 HG23 -0.11 -0.01 -0.01 -0.04 0.93 0.76 1b3bB1 ILE 338 HD13 -0.64 0.06 -0.12 -0.04 0.88 0.14 1b3bB1 LEU 339 H -0.07 0.12 -0.51 -0.55 8.37 7.36 1b3bB1 LEU 339 HA -0.01 0.18 0.61 -0.75 4.35 4.38 1b3bB1 LEU 339 HB2 -0.06 0.03 -0.03 -0.04 1.64 1.54 1b3bB1 LEU 339 HB3 -0.06 0.02 0.07 -0.04 1.64 1.63 1b3bB1 LEU 339 HG 0.07 -0.01 -0.35 -0.04 1.64 1.31 1b3bB1 LEU 339 HD13 0.05 0.02 -0.12 -0.04 0.93 0.85 1b3bB1 LEU 339 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.65 1b3bB1 ALA 340 H -0.01 0.58 0.07 -0.55 8.40 8.50 1b3bB1 ALA 340 HA 0.05 0.05 0.29 -0.75 4.34 3.98 1b3bB1 ALA 340 HB3 0.02 -0.02 -0.10 -0.04 1.41 1.27 1b3bB1 ASN 341 H -0.01 0.52 0.00 -0.55 8.53 8.50 1b3bB1 ASN 341 HA 0.01 0.12 0.86 -0.75 4.76 5.00 1b3bB1 ASN 341 HB2 0.00 -0.16 0.20 -0.04 2.88 2.87 1b3bB1 ASN 341 HB3 0.00 0.16 0.08 -0.04 2.79 3.00 1b3bB1 ASN 341 HD21 -0.03 -0.15 -0.26 -0.04 7.03 6.55 1b3bB1 ASN 341 HD22 -0.01 0.20 -0.20 -0.04 7.74 7.69 1b3bB1 ALA 342 H 0.01 0.47 -0.67 -0.55 8.40 7.66 1b3bB1 ALA 342 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1b3bB1 ALA 342 HB3 0.00 0.19 0.07 -0.04 1.41 1.63 1b3bB1 GLY 343 H 0.01 0.23 -0.30 -0.55 8.43 7.82 1b3bB1 GLY 343 HA2 0.00 0.11 0.24 -0.51 4.01 3.86 1b3bB1 GLY 343 HA3 0.00 0.08 0.11 -0.51 4.01 3.70 1b3bB1 GLY 344 H -0.01 0.23 -0.51 -0.55 8.43 7.60 1b3bB1 GLY 344 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.86 1b3bB1 GLY 344 HA3 -0.01 0.06 0.28 -0.51 4.01 3.82 1b3bB1 VAL 345 H -0.01 0.20 -0.05 -0.55 8.24 7.83 1b3bB1 VAL 345 HA -0.01 -0.01 0.33 -0.75 4.13 3.69 1b3bB1 VAL 345 HB -0.00 0.15 0.09 -0.04 2.12 2.32 1b3bB1 VAL 345 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1b3bB1 VAL 345 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 1b3bB1 THR 346 H -0.03 0.58 -0.30 -0.55 8.28 7.97 1b3bB1 THR 346 HA -0.11 0.08 0.34 -0.75 4.39 3.95 1b3bB1 THR 346 HB -0.08 0.07 0.08 -0.04 4.32 4.34 1b3bB1 THR 346 HG23 -0.23 0.00 -0.09 -0.04 1.22 0.87 1b3bB1 VAL 347 H -0.08 0.59 -0.09 -0.55 8.24 8.11 1b3bB1 VAL 347 HA -0.15 0.03 0.44 -0.75 4.13 3.69 1b3bB1 VAL 347 HB -0.01 0.11 0.14 -0.04 2.12 2.32 1b3bB1 VAL 347 HG13 0.07 -0.04 -0.19 -0.04 0.97 0.77 1b3bB1 VAL 347 HG23 0.07 0.04 0.00 -0.04 0.95 1.02 1b3bB1 SER 348 H -0.01 0.49 -0.25 -0.55 8.46 8.15 1b3bB1 SER 348 HA 0.04 -0.09 0.49 -0.75 4.49 4.18 1b3bB1 SER 348 HB2 -0.01 -0.14 0.06 -0.04 3.95 3.81 1b3bB1 SER 348 HB3 -0.01 0.10 0.11 -0.04 3.93 4.09 1b3bB1 TYR 349 H 0.18 0.44 -0.28 -0.55 8.29 8.08 1b3bB1 TYR 349 HA 0.60 0.09 0.40 -0.75 4.56 4.90 1b3bB1 TYR 349 HB2 0.37 0.01 0.04 -0.04 3.06 3.44 1b3bB1 TYR 349 HB3 -0.09 0.25 0.19 -0.04 2.98 3.29 1b3bB1 TYR 349 HD2 -0.26 0.04 -0.04 -0.04 7.15 6.85 1b3bB1 TYR 349 HE2 0.27 0.02 -0.04 -0.04 6.85 7.06 1b3bB1 PHE 350 H -0.09 0.36 -0.12 -0.55 8.34 7.93 1b3bB1 PHE 350 HA -0.39 0.05 0.42 -0.75 4.62 3.95 1b3bB1 PHE 350 HB2 -0.04 0.16 0.13 -0.04 3.15 3.36 1b3bB1 PHE 350 HB3 -0.35 -0.09 0.03 -0.04 3.06 2.60 1b3bB1 PHE 350 HD2 0.10 -0.04 -0.02 -0.04 7.28 7.28 1b3bB1 PHE 350 HE2 0.32 0.01 -0.09 -0.04 7.38 7.57 1b3bB1 PHE 350 HZ 0.21 0.10 -0.28 -0.04 7.32 7.31 1b3bB1 GLU 351 H 0.06 0.33 -0.41 -0.55 8.60 8.04 1b3bB1 GLU 351 HA -0.13 -0.00 0.43 -0.75 4.29 3.84 1b3bB1 GLU 351 HB2 0.02 -0.07 0.14 -0.04 2.09 2.14 1b3bB1 GLU 351 HB3 0.07 0.19 0.18 -0.04 1.99 2.39 1b3bB1 GLU 351 HG2 0.06 0.18 -0.04 -0.04 2.34 2.49 1b3bB1 GLU 351 HG3 0.04 -0.04 -0.07 -0.04 2.34 2.22 1b3bB1 TRP 352 H 0.27 0.44 -0.11 -0.55 7.97 8.02 1b3bB1 TRP 352 HA -0.03 0.07 0.46 -0.75 4.62 4.36 1b3bB1 TRP 352 HB2 0.09 -0.02 0.09 -0.04 3.23 3.34 1b3bB1 TRP 352 HB3 0.23 0.11 0.14 -0.04 3.23 3.66 1b3bB1 TRP 352 HD1 -0.03 0.06 0.10 -0.04 7.22 7.31 1b3bB1 TRP 352 HE1 -0.17 0.06 0.13 -0.04 10.20 10.18 1b3bB1 TRP 352 HE3 0.25 -0.00 -0.09 -0.04 7.59 7.70 1b3bB1 TRP 352 HZ2 -0.02 0.12 0.08 -0.04 7.44 7.58 1b3bB1 TRP 352 HZ3 0.14 -0.02 -0.03 -0.04 7.13 7.17 1b3bB1 TRP 352 HH2 0.24 -0.00 0.02 -0.04 7.19 7.41 1b3bB1 VAL 353 H -0.08 0.37 -0.35 -0.55 8.24 7.62 1b3bB1 VAL 353 HA -0.39 0.08 0.50 -0.75 4.13 3.56 1b3bB1 VAL 353 HB -0.35 0.07 0.23 -0.04 2.12 2.03 1b3bB1 VAL 353 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 1b3bB1 VAL 353 HG23 -0.45 0.13 -0.00 -0.04 0.95 0.59 1b3bB1 GLN 354 H -0.53 0.63 0.09 -0.55 8.47 8.12 1b3bB1 GLN 354 HA -0.49 0.03 0.46 -0.75 4.36 3.61 1b3bB1 GLN 354 HB2 -0.53 0.08 0.21 -0.04 2.15 1.87 1b3bB1 GLN 354 HB3 -0.92 -0.03 -0.02 -0.04 2.02 1.01 1b3bB1 GLN 354 HG2 -1.19 0.06 0.32 -0.04 2.40 1.55 1b3bB1 GLN 354 HG3 -1.94 -0.00 0.15 -0.04 2.39 0.56 1b3bB1 GLN 354 HE21 -0.53 -0.11 -0.07 -0.04 6.97 6.21 1b3bB1 GLN 354 HE22 -1.70 0.20 -0.03 -0.04 7.69 6.12 1b3bB1 ASP 355 H -0.27 0.49 -0.41 -0.55 8.40 7.67 1b3bB1 ASP 355 HA -0.20 -0.04 0.37 -0.75 4.63 4.00 1b3bB1 ASP 355 HB2 -0.10 0.06 0.20 -0.04 2.71 2.82 1b3bB1 ASP 355 HB3 -0.04 -0.04 -0.05 -0.04 2.70 2.53 1b3bB1 LEU 356 H -0.39 0.43 -0.20 -0.55 8.37 7.66 1b3bB1 LEU 356 HA -0.23 0.02 0.41 -0.75 4.35 3.80 1b3bB1 LEU 356 HB2 -0.47 0.17 0.30 -0.04 1.64 1.60 1b3bB1 LEU 356 HB3 -0.25 -0.08 -0.00 -0.04 1.64 1.27 1b3bB1 LEU 356 HG -0.26 -0.07 0.04 -0.04 1.64 1.30 1b3bB1 LEU 356 HD13 -0.69 0.04 0.04 -0.04 0.93 0.28 1b3bB1 LEU 356 HD23 -1.36 0.02 0.02 -0.04 0.89 -0.47 1b3bB1 GLN 357 H -0.20 0.37 -0.13 -0.55 8.47 7.97 1b3bB1 GLN 357 HA -0.07 0.14 0.70 -0.75 4.36 4.38 1b3bB1 GLN 357 HB2 -0.01 -0.07 0.12 -0.04 2.15 2.14 1b3bB1 GLN 357 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.97 1b3bB1 GLN 357 HG2 -0.12 0.28 0.09 -0.04 2.40 2.62 1b3bB1 GLN 357 HG3 -0.06 -0.03 0.04 -0.04 2.39 2.30 1b3bB1 GLN 357 HE21 0.25 -0.06 -0.04 -0.04 6.97 7.08 1b3bB1 GLN 357 HE22 0.26 -0.03 -0.03 -0.04 7.69 7.84 1b3bB1 SER 358 H -0.21 0.32 -0.48 -0.55 8.46 7.56 1b3bB1 SER 358 HA -0.20 0.03 0.29 -0.75 4.49 3.86 1b3bB1 SER 358 HB2 -0.01 0.05 -0.53 -0.04 3.95 3.42 1b3bB1 SER 358 HB3 0.07 -0.11 0.19 -0.04 3.93 4.03 1b3bB1 PHE 359 H -0.22 0.23 -0.36 -0.55 8.34 7.44 1b3bB1 PHE 359 HA -0.04 0.10 0.86 -0.75 4.62 4.79 1b3bB1 PHE 359 HB2 -0.05 0.15 -0.10 -0.04 3.15 3.11 1b3bB1 PHE 359 HB3 -0.02 -0.06 -0.03 -0.04 3.06 2.91 1b3bB1 PHE 359 HD2 0.09 0.04 -0.01 -0.04 7.28 7.37 1b3bB1 PHE 359 HE2 0.06 -0.04 -0.02 -0.04 7.38 7.34 1b3bB1 PHE 359 HZ 0.05 -0.05 -0.01 -0.04 7.32 7.27 1b3bB1 PHE 360 H -0.21 0.16 0.11 -0.55 8.34 7.85 1b3bB1 PHE 360 HA -0.37 0.18 1.08 -0.75 4.62 4.76 1b3bB1 PHE 360 HB2 -0.17 -0.06 0.07 -0.04 3.15 2.94 1b3bB1 PHE 360 HB3 -0.18 0.01 0.04 -0.04 3.06 2.88 1b3bB1 PHE 360 HD2 -0.13 0.00 -0.07 -0.04 7.28 7.05 1b3bB1 PHE 360 HE2 -0.05 0.13 -0.14 -0.04 7.38 7.28 1b3bB1 PHE 360 HZ -0.04 0.04 -0.11 -0.04 7.32 7.18 1b3bB1 TRP 361 H -0.30 0.16 0.17 -0.55 7.97 7.45 1b3bB1 TRP 361 HA -0.18 0.13 0.60 -0.75 4.62 4.42 1b3bB1 TRP 361 HB2 -0.08 -0.03 -0.01 -0.04 3.23 3.07 1b3bB1 TRP 361 HB3 -0.10 -0.07 0.13 -0.04 3.23 3.15 1b3bB1 TRP 361 HD1 -0.18 -0.02 -0.30 -0.04 7.22 6.69 1b3bB1 TRP 361 HE1 -0.06 0.08 -0.07 -0.04 10.20 10.11 1b3bB1 TRP 361 HE3 -0.23 -0.11 -0.09 -0.04 7.59 7.13 1b3bB1 TRP 361 HZ2 -0.13 0.06 -0.03 -0.04 7.44 7.30 1b3bB1 TRP 361 HZ3 -1.18 -0.01 -0.02 -0.04 7.13 5.88 1b3bB1 TRP 361 HH2 -0.31 0.05 0.01 -0.04 7.19 6.89 1b3bB1 ASP 362 H 0.11 0.11 0.18 -0.55 8.40 8.25 1b3bB1 ASP 362 HA 0.05 0.20 0.69 -0.75 4.63 4.82 1b3bB1 ASP 362 HB2 0.02 -0.07 0.12 -0.04 2.71 2.74 1b3bB1 ASP 362 HB3 0.02 0.14 0.09 -0.04 2.70 2.91 1b3bB1 LEU 363 H 0.03 0.18 0.14 -0.55 8.37 8.18 1b3bB1 LEU 363 HA 0.05 0.07 0.24 -0.75 4.35 3.96 1b3bB1 LEU 363 HB2 0.02 0.02 0.14 -0.04 1.64 1.79 1b3bB1 LEU 363 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 1b3bB1 LEU 363 HG 0.02 0.05 -0.22 -0.04 1.64 1.45 1b3bB1 LEU 363 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1b3bB1 LEU 363 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1b3bB1 ASP 364 H 0.02 0.12 -0.09 -0.55 8.40 7.90 1b3bB1 ASP 364 HA 0.02 0.06 0.34 -0.75 4.63 4.29 1b3bB1 ASP 364 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.67 1b3bB1 ASP 364 HB3 -0.01 0.09 -0.00 -0.04 2.70 2.74 1b3bB1 GLN 365 H 0.02 0.11 -0.33 -0.55 8.47 7.72 1b3bB1 GLN 365 HA -0.10 0.05 0.38 -0.75 4.36 3.94 1b3bB1 GLN 365 HB2 0.09 0.21 0.18 -0.04 2.15 2.58 1b3bB1 GLN 365 HB3 -0.13 0.06 -0.01 -0.04 2.02 1.89 1b3bB1 GLN 365 HG2 -0.21 0.06 0.04 -0.04 2.40 2.25 1b3bB1 GLN 365 HG3 -0.07 -0.08 0.06 -0.04 2.39 2.27 1b3bB1 GLN 365 HE21 -0.67 0.07 -0.01 -0.04 6.97 6.32 1b3bB1 GLN 365 HE22 -0.78 0.04 -0.00 -0.04 7.69 6.91 1b3bB1 VAL 366 H 0.16 0.34 -0.08 -0.55 8.24 8.11 1b3bB1 VAL 366 HA 0.19 0.03 0.33 -0.75 4.13 3.92 1b3bB1 VAL 366 HB 0.13 -0.00 0.03 -0.04 2.12 2.24 1b3bB1 VAL 366 HG13 0.29 0.04 -0.09 -0.04 0.97 1.17 1b3bB1 VAL 366 HG23 0.21 0.04 -0.08 -0.04 0.95 1.08 1b3bB1 ARG 367 H 0.07 0.62 -0.20 -0.55 8.46 8.40 1b3bB1 ARG 367 HA 0.08 -0.04 0.32 -0.75 4.34 3.95 1b3bB1 ARG 367 HB2 0.03 0.06 0.11 -0.04 1.90 2.06 1b3bB1 ARG 367 HB3 0.03 0.03 -0.01 -0.04 1.80 1.81 1b3bB1 ARG 367 HG2 0.02 0.02 -0.03 -0.04 1.67 1.65 1b3bB1 ARG 367 HG3 0.03 -0.06 -0.03 -0.04 1.67 1.58 1b3bB1 ARG 367 HD2 0.03 -0.05 -0.30 -0.04 3.22 2.86 1b3bB1 ARG 367 HD3 0.02 0.04 -0.07 -0.04 3.22 3.17 1b3bB1 ASN 368 H 0.01 0.70 0.05 -0.55 8.53 8.74 1b3bB1 ASN 368 HA 0.02 -0.02 0.39 -0.75 4.76 4.40 1b3bB1 ASN 368 HB2 -0.05 0.09 0.19 -0.04 2.88 3.06 1b3bB1 ASN 368 HB3 -0.03 -0.02 0.02 -0.04 2.79 2.72 1b3bB1 ASN 368 HD21 -0.00 -0.02 0.00 -0.04 7.03 6.97 1b3bB1 ASN 368 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1b3bB1 ALA 369 H -0.03 0.74 -0.06 -0.55 8.40 8.50 1b3bB1 ALA 369 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 1b3bB1 ALA 369 HB3 -0.37 0.01 0.08 -0.04 1.41 1.08 1b3bB1 LEU 370 H 0.28 0.79 -0.04 -0.55 8.37 8.84 1b3bB1 LEU 370 HA 0.36 0.01 0.37 -0.75 4.35 4.34 1b3bB1 LEU 370 HB2 0.33 -0.02 0.06 -0.04 1.64 1.97 1b3bB1 LEU 370 HB3 0.17 0.10 0.16 -0.04 1.64 2.02 1b3bB1 LEU 370 HG 0.09 0.00 -0.28 -0.04 1.64 1.41 1b3bB1 LEU 370 HD13 0.05 -0.03 0.01 -0.04 0.93 0.91 1b3bB1 LEU 370 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.85 1b3bB1 GLU 371 H 0.10 0.67 -0.00 -0.55 8.60 8.83 1b3bB1 GLU 371 HA 0.06 -0.02 0.40 -0.75 4.29 3.97 1b3bB1 GLU 371 HB2 0.04 0.09 0.15 -0.04 2.09 2.33 1b3bB1 GLU 371 HB3 0.03 -0.04 0.02 -0.04 1.99 1.96 1b3bB1 GLU 371 HG2 0.04 -0.06 0.01 -0.04 2.34 2.28 1b3bB1 GLU 371 HG3 0.04 0.13 0.00 -0.04 2.34 2.48 1b3bB1 LYS 372 H 0.08 0.73 -0.14 -0.55 8.42 8.53 1b3bB1 LYS 372 HA 0.04 -0.03 0.40 -0.75 4.32 3.98 1b3bB1 LYS 372 HB2 0.03 0.01 0.11 -0.04 1.87 1.97 1b3bB1 LYS 372 HB3 0.08 0.13 0.22 -0.04 1.79 2.18 1b3bB1 LYS 372 HG2 0.05 0.00 -0.24 -0.04 1.46 1.24 1b3bB1 LYS 372 HG3 0.03 -0.05 0.01 -0.04 1.46 1.41 1b3bB1 LYS 372 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 1b3bB1 LYS 372 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 1b3bB1 LYS 372 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 1b3bB1 LYS 372 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1b3bB1 MET 373 H 0.15 0.58 0.03 -0.55 8.47 8.68 1b3bB1 MET 373 HA 0.09 0.01 0.44 -0.75 4.52 4.31 1b3bB1 MET 373 HB2 0.20 0.08 0.17 -0.04 2.15 2.55 1b3bB1 MET 373 HB3 0.09 0.05 0.02 -0.04 2.03 2.15 1b3bB1 MET 373 HG2 0.12 0.05 0.06 -0.04 2.63 2.82 1b3bB1 MET 373 HG3 0.18 -0.07 0.06 -0.04 2.56 2.70 1b3bB1 MET 373 HE3 0.02 0.03 -0.05 -0.04 2.10 2.06 1b3bB1 MET 374 H 0.09 0.53 -0.23 -0.55 8.47 8.31 1b3bB1 MET 374 HA 0.07 0.00 0.38 -0.75 4.52 4.22 1b3bB1 MET 374 HB2 0.06 0.18 0.22 -0.04 2.15 2.58 1b3bB1 MET 374 HB3 0.05 -0.05 -0.02 -0.04 2.03 1.97 1b3bB1 MET 374 HG2 0.06 -0.01 0.01 -0.04 2.63 2.65 1b3bB1 MET 374 HG3 0.05 -0.05 0.07 -0.04 2.56 2.59 1b3bB1 MET 374 HE3 0.09 -0.00 0.00 -0.04 2.10 2.15 1b3bB1 LYS 375 H 0.05 0.61 -0.13 -0.55 8.42 8.40 1b3bB1 LYS 375 HA 0.03 -0.04 0.39 -0.75 4.32 3.95 1b3bB1 LYS 375 HB2 0.03 0.25 0.25 -0.04 1.87 2.36 1b3bB1 LYS 375 HB3 0.03 -0.06 -0.00 -0.04 1.79 1.71 1b3bB1 LYS 375 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.37 1b3bB1 LYS 375 HG3 -0.01 0.05 0.08 -0.04 1.46 1.55 1b3bB1 LYS 375 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1b3bB1 LYS 375 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1b3bB1 LYS 375 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1b3bB1 LYS 375 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1b3bB1 LYS 376 H 0.07 0.46 -0.08 -0.55 8.42 8.31 1b3bB1 LYS 376 HA 0.07 -0.05 0.39 -0.75 4.32 3.98 1b3bB1 LYS 376 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 1b3bB1 LYS 376 HB3 0.06 0.14 0.16 -0.04 1.79 2.11 1b3bB1 LYS 376 HG2 0.04 -0.02 -0.12 -0.04 1.46 1.32 1b3bB1 LYS 376 HG3 0.04 -0.06 0.03 -0.04 1.46 1.42 1b3bB1 LYS 376 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.64 1b3bB1 LYS 376 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.63 1b3bB1 LYS 376 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1b3bB1 LYS 376 HE3 0.05 0.05 0.04 -0.04 2.99 3.08 1b3bB1 ALA 377 H 0.07 0.73 -0.03 -0.55 8.40 8.63 1b3bB1 ALA 377 HA 0.04 0.08 0.39 -0.75 4.34 4.09 1b3bB1 ALA 377 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1b3bB1 PHE 378 H 0.21 0.60 -0.19 -0.55 8.34 8.41 1b3bB1 PHE 378 HA 0.00 -0.08 0.38 -0.75 4.62 4.17 1b3bB1 PHE 378 HB2 0.01 0.09 0.13 -0.04 3.15 3.34 1b3bB1 PHE 378 HB3 0.01 0.13 0.23 -0.04 3.06 3.39 1b3bB1 PHE 378 HD2 0.01 0.02 -0.13 -0.04 7.28 7.14 1b3bB1 PHE 378 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.26 1b3bB1 PHE 378 HZ 0.01 -0.00 -0.14 -0.04 7.32 7.14 1b3bB1 ASN 379 H 0.26 0.66 0.08 -0.55 8.53 8.97 1b3bB1 ASN 379 HA 0.18 -0.06 0.37 -0.75 4.76 4.50 1b3bB1 ASN 379 HB2 0.10 0.14 0.18 -0.04 2.88 3.26 1b3bB1 ASN 379 HB3 0.08 -0.06 0.01 -0.04 2.79 2.78 1b3bB1 ASN 379 HD21 0.05 -0.07 -0.01 -0.04 7.03 6.95 1b3bB1 ASN 379 HD22 0.08 0.07 -0.16 -0.04 7.74 7.69 1b3bB1 ASP 380 H 0.06 0.82 -0.22 -0.55 8.40 8.50 1b3bB1 ASP 380 HA 0.02 -0.05 0.43 -0.75 4.63 4.28 1b3bB1 ASP 380 HB2 0.02 0.23 0.17 -0.04 2.71 3.08 1b3bB1 ASP 380 HB3 0.01 -0.07 0.02 -0.04 2.70 2.61 1b3bB1 VAL 381 H -0.05 0.65 -0.03 -0.55 8.24 8.26 1b3bB1 VAL 381 HA -0.06 -0.00 0.40 -0.75 4.13 3.72 1b3bB1 VAL 381 HB -0.26 0.11 0.18 -0.04 2.12 2.11 1b3bB1 VAL 381 HG13 -0.13 -0.06 -0.06 -0.04 0.97 0.68 1b3bB1 VAL 381 HG23 -0.09 0.14 0.09 -0.04 0.95 1.05 1b3bB1 MET 382 H -0.13 0.60 -0.05 -0.55 8.47 8.35 1b3bB1 MET 382 HA -0.09 -0.05 0.38 -0.75 4.52 4.00 1b3bB1 MET 382 HB2 0.02 0.17 0.19 -0.04 2.15 2.48 1b3bB1 MET 382 HB3 0.02 -0.02 -0.03 -0.04 2.03 1.96 1b3bB1 MET 382 HG2 -0.33 0.04 -0.03 -0.04 2.63 2.27 1b3bB1 MET 382 HG3 0.16 0.00 -0.02 -0.04 2.56 2.66 1b3bB1 MET 382 HE3 0.03 0.01 0.02 -0.04 2.10 2.11 1b3bB1 LYS 383 H 0.00 0.60 -0.17 -0.55 8.42 8.30 1b3bB1 LYS 383 HA 0.02 -0.00 0.41 -0.75 4.32 3.99 1b3bB1 LYS 383 HB2 0.02 0.21 0.22 -0.04 1.87 2.28 1b3bB1 LYS 383 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 1b3bB1 LYS 383 HG2 0.02 -0.06 0.04 -0.04 1.46 1.42 1b3bB1 LYS 383 HG3 0.03 0.01 0.07 -0.04 1.46 1.53 1b3bB1 LYS 383 HD2 0.03 0.06 -0.05 -0.04 1.69 1.69 1b3bB1 LYS 383 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1b3bB1 LYS 383 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1b3bB1 LYS 383 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.86 1b3bB1 VAL 384 H 0.02 0.49 -0.09 -0.55 8.24 8.10 1b3bB1 VAL 384 HA 0.13 0.01 0.37 -0.75 4.13 3.88 1b3bB1 VAL 384 HB -0.01 0.09 0.11 -0.04 2.12 2.27 1b3bB1 VAL 384 HG13 -0.00 -0.03 -0.02 -0.04 0.97 0.88 1b3bB1 VAL 384 HG23 0.02 0.10 0.10 -0.04 0.95 1.13 1b3bB1 LYS 385 H 0.00 0.61 -0.25 -0.55 8.42 8.22 1b3bB1 LYS 385 HA 0.03 -0.11 0.33 -0.75 4.32 3.82 1b3bB1 LYS 385 HB2 -0.04 0.06 0.11 -0.04 1.87 1.95 1b3bB1 LYS 385 HB3 -0.01 0.16 0.17 -0.04 1.79 2.08 1b3bB1 LYS 385 HG2 0.00 0.07 -0.04 -0.04 1.46 1.45 1b3bB1 LYS 385 HG3 -0.03 -0.17 -0.17 -0.04 1.46 1.05 1b3bB1 LYS 385 HD2 -0.05 -0.15 0.01 -0.04 1.69 1.46 1b3bB1 LYS 385 HD3 -0.02 0.06 0.01 -0.04 1.68 1.69 1b3bB1 LYS 385 HE2 0.00 0.04 -0.05 -0.04 2.99 2.94 1b3bB1 LYS 385 HE3 -0.00 0.06 0.04 -0.04 2.99 3.04 1b3bB1 GLU 386 H 0.02 0.64 -0.01 -0.55 8.60 8.71 1b3bB1 GLU 386 HA 0.02 0.01 0.49 -0.75 4.29 4.06 1b3bB1 GLU 386 HB2 0.02 0.14 0.20 -0.04 2.09 2.41 1b3bB1 GLU 386 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1b3bB1 GLU 386 HG2 0.01 -0.03 0.06 -0.04 2.34 2.35 1b3bB1 GLU 386 HG3 0.02 -0.03 0.05 -0.04 2.34 2.33 1b3bB1 LYS 387 H 0.06 0.48 -0.18 -0.55 8.42 8.22 1b3bB1 LYS 387 HA -0.05 0.02 0.46 -0.75 4.32 4.00 1b3bB1 LYS 387 HB2 0.01 -0.01 0.08 -0.04 1.87 1.92 1b3bB1 LYS 387 HB3 0.13 0.08 0.12 -0.04 1.79 2.08 1b3bB1 LYS 387 HG2 -0.43 0.01 -0.09 -0.04 1.46 0.90 1b3bB1 LYS 387 HG3 -0.16 -0.03 0.11 -0.04 1.46 1.34 1b3bB1 LYS 387 HD2 -0.07 -0.04 0.00 -0.04 1.69 1.54 1b3bB1 LYS 387 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 1b3bB1 LYS 387 HE2 0.16 0.03 -0.04 -0.04 2.99 3.10 1b3bB1 LYS 387 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1b3bB1 TYR 388 H 0.19 0.31 -0.28 -0.55 8.29 7.97 1b3bB1 TYR 388 HA -0.01 0.20 0.93 -0.75 4.56 4.91 1b3bB1 TYR 388 HB2 -0.02 0.03 0.02 -0.04 3.06 3.05 1b3bB1 TYR 388 HB3 -0.02 -0.07 0.01 -0.04 2.98 2.85 1b3bB1 TYR 388 HD2 -0.02 0.12 -0.03 -0.04 7.15 7.18 1b3bB1 TYR 388 HE2 -0.02 0.06 -0.11 -0.04 6.85 6.74 1b3bB1 ASN 389 H 0.07 0.36 0.03 -0.55 8.53 8.45 1b3bB1 ASN 389 HA 0.03 0.02 0.37 -0.75 4.76 4.42 1b3bB1 ASN 389 HB2 0.01 0.02 -0.27 -0.04 2.88 2.60 1b3bB1 ASN 389 HB3 0.03 0.08 0.18 -0.04 2.79 3.03 1b3bB1 ASN 389 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 1b3bB1 ASN 389 HD22 0.01 -0.01 0.12 -0.04 7.74 7.82 1b3bB1 VAL 390 H 0.05 0.19 -0.05 -0.55 8.24 7.89 1b3bB1 VAL 390 HA 0.02 0.24 0.88 -0.75 4.13 4.51 1b3bB1 VAL 390 HB 0.00 -0.18 0.11 -0.04 2.12 2.02 1b3bB1 VAL 390 HG13 0.08 0.02 -0.30 -0.04 0.97 0.72 1b3bB1 VAL 390 HG23 -0.01 0.04 -0.23 -0.04 0.95 0.71 1b3bB1 ASP 391 H 0.00 0.11 0.14 -0.55 8.40 8.10 1b3bB1 ASP 391 HA -0.00 0.19 0.55 -0.75 4.63 4.61 1b3bB1 ASP 391 HB2 0.00 0.14 0.12 -0.04 2.71 2.94 1b3bB1 ASP 391 HB3 0.00 -0.08 0.18 -0.04 2.70 2.76 1b3bB1 MET 392 H -0.02 0.24 0.21 -0.55 8.47 8.35 1b3bB1 MET 392 HA -0.06 0.12 0.35 -0.75 4.52 4.18 1b3bB1 MET 392 HB2 -0.06 0.08 0.14 -0.04 2.15 2.26 1b3bB1 MET 392 HB3 -0.06 0.14 0.14 -0.04 2.03 2.21 1b3bB1 MET 392 HG2 -0.15 -0.07 -0.07 -0.04 2.63 2.30 1b3bB1 MET 392 HG3 -0.18 0.04 0.01 -0.04 2.56 2.40 1b3bB1 MET 392 HE3 -0.73 0.02 -0.04 -0.04 2.10 1.31 1b3bB1 ARG 393 H -0.01 0.12 -0.17 -0.55 8.46 7.86 1b3bB1 ARG 393 HA -0.04 0.02 0.49 -0.75 4.34 4.05 1b3bB1 ARG 393 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 1b3bB1 ARG 393 HB3 0.06 -0.02 0.08 -0.04 1.80 1.87 1b3bB1 ARG 393 HG2 0.41 0.07 -0.23 -0.04 1.67 1.87 1b3bB1 ARG 393 HG3 0.11 -0.11 0.06 -0.04 1.67 1.69 1b3bB1 ARG 393 HD2 0.11 0.05 -0.04 -0.04 3.22 3.30 1b3bB1 ARG 393 HD3 0.15 -0.03 -0.00 -0.04 3.22 3.30 1b3bB1 THR 394 H 0.04 0.09 -0.19 -0.55 8.28 7.67 1b3bB1 THR 394 HA 0.14 0.02 0.38 -0.75 4.39 4.18 1b3bB1 THR 394 HB -0.03 0.11 -0.02 -0.04 4.32 4.35 1b3bB1 THR 394 HG23 -0.05 0.01 -0.00 -0.04 1.22 1.13 1b3bB1 ALA 395 H -0.03 0.53 -0.21 -0.55 8.40 8.15 1b3bB1 ALA 395 HA -0.11 0.04 0.28 -0.75 4.34 3.80 1b3bB1 ALA 395 HB3 -0.05 0.07 0.03 -0.04 1.41 1.42 1b3bB1 ALA 396 H -0.08 0.60 -0.07 -0.55 8.40 8.30 1b3bB1 ALA 396 HA -0.09 0.04 0.38 -0.75 4.34 3.92 1b3bB1 ALA 396 HB3 -0.19 0.02 0.11 -0.04 1.41 1.31 1b3bB1 TYR 397 H 0.00 0.41 -0.31 -0.55 8.29 7.84 1b3bB1 TYR 397 HA -0.04 0.00 0.50 -0.75 4.56 4.27 1b3bB1 TYR 397 HB2 -0.09 0.13 0.23 -0.04 3.06 3.30 1b3bB1 TYR 397 HB3 -0.14 -0.02 0.02 -0.04 2.98 2.79 1b3bB1 TYR 397 HD2 -0.09 0.05 -0.09 -0.04 7.15 6.97 1b3bB1 TYR 397 HE2 0.38 -0.06 -0.03 -0.04 6.85 7.10 1b3bB1 ILE 398 H -0.05 0.60 0.01 -0.55 8.25 8.27 1b3bB1 ILE 398 HA -0.12 0.01 0.39 -0.75 4.18 3.70 1b3bB1 ILE 398 HB -0.23 0.11 0.19 -0.04 1.89 1.92 1b3bB1 ILE 398 HG12 -0.30 0.09 0.02 -0.04 1.49 1.26 1b3bB1 ILE 398 HG13 -0.21 -0.06 0.06 -0.04 1.21 0.96 1b3bB1 ILE 398 HG23 -0.30 -0.00 -0.19 -0.04 0.93 0.39 1b3bB1 ILE 398 HD13 -0.72 -0.01 -0.08 -0.04 0.88 0.02 1b3bB1 LEU 399 H -0.06 0.63 0.00 -0.55 8.37 8.40 1b3bB1 LEU 399 HA 0.01 -0.02 0.31 -0.75 4.35 3.88 1b3bB1 LEU 399 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.63 1b3bB1 LEU 399 HB3 -0.02 0.07 0.09 -0.04 1.64 1.74 1b3bB1 LEU 399 HG 0.02 0.05 -0.27 -0.04 1.64 1.40 1b3bB1 LEU 399 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1b3bB1 LEU 399 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.74 1b3bB1 ALA 400 H 0.03 0.35 -0.50 -0.55 8.40 7.74 1b3bB1 ALA 400 HA 0.17 0.04 0.37 -0.75 4.34 4.16 1b3bB1 ALA 400 HB3 0.31 0.03 0.18 -0.04 1.41 1.88 1b3bB1 ILE 401 H -0.00 0.62 0.11 -0.55 8.25 8.43 1b3bB1 ILE 401 HA 0.30 -0.02 0.33 -0.75 4.18 4.03 1b3bB1 ILE 401 HB -0.05 0.09 0.15 -0.04 1.89 2.04 1b3bB1 ILE 401 HG12 -0.05 -0.04 0.03 -0.04 1.49 1.39 1b3bB1 ILE 401 HG13 -0.61 -0.01 0.14 -0.04 1.21 0.69 1b3bB1 ILE 401 HG23 0.13 -0.02 -0.13 -0.04 0.93 0.87 1b3bB1 ILE 401 HD13 -0.25 -0.02 -0.15 -0.04 0.88 0.42 1b3bB1 ASP 402 H 0.06 0.80 -0.29 -0.55 8.40 8.42 1b3bB1 ASP 402 HA 0.09 -0.05 0.33 -0.75 4.63 4.24 1b3bB1 ASP 402 HB2 0.03 0.08 -0.01 -0.04 2.71 2.76 1b3bB1 ASP 402 HB3 0.05 0.10 0.08 -0.04 2.70 2.90 1b3bB1 ARG 403 H 0.10 0.59 0.01 -0.55 8.46 8.61 1b3bB1 ARG 403 HA 0.12 -0.04 0.43 -0.75 4.34 4.09 1b3bB1 ARG 403 HB2 0.11 0.18 0.23 -0.04 1.90 2.38 1b3bB1 ARG 403 HB3 0.10 -0.03 0.01 -0.04 1.80 1.83 1b3bB1 ARG 403 HG2 0.06 -0.08 0.07 -0.04 1.67 1.67 1b3bB1 ARG 403 HG3 0.05 0.02 0.11 -0.04 1.67 1.81 1b3bB1 ARG 403 HD2 0.06 0.10 -0.01 -0.04 3.22 3.32 1b3bB1 ARG 403 HD3 0.04 -0.02 0.03 -0.04 3.22 3.24 1b3bB1 VAL 404 H 0.21 0.63 -0.19 -0.55 8.24 8.34 1b3bB1 VAL 404 HA 0.10 0.00 0.37 -0.75 4.13 3.85 1b3bB1 VAL 404 HB 0.39 0.13 0.03 -0.04 2.12 2.63 1b3bB1 VAL 404 HG13 0.04 -0.04 -0.04 -0.04 0.97 0.89 1b3bB1 VAL 404 HG23 0.11 0.02 -0.03 -0.04 0.95 1.01 1b3bB1 ALA 405 H 0.17 0.48 -0.34 -0.55 8.40 8.17 1b3bB1 ALA 405 HA 0.12 -0.01 0.52 -0.75 4.34 4.21 1b3bB1 ALA 405 HB3 0.13 0.03 0.11 -0.04 1.41 1.64 1b3bB1 TYR 406 H 0.23 0.64 0.08 -0.55 8.29 8.70 1b3bB1 TYR 406 HA 0.04 -0.05 0.35 -0.75 4.56 4.14 1b3bB1 TYR 406 HB2 0.04 0.01 0.11 -0.04 3.06 3.18 1b3bB1 TYR 406 HB3 0.04 0.15 0.11 -0.04 2.98 3.23 1b3bB1 TYR 406 HD2 0.03 0.01 -0.02 -0.04 7.15 7.13 1b3bB1 TYR 406 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1b3bB1 ALA 407 H 0.11 0.39 -0.43 -0.55 8.40 7.93 1b3bB1 ALA 407 HA -0.09 0.04 0.32 -0.75 4.34 3.85 1b3bB1 ALA 407 HB3 0.02 0.07 -0.05 -0.04 1.41 1.41 1b3bB1 THR 408 H 0.01 0.39 -0.07 -0.55 8.28 8.07 1b3bB1 THR 408 HA -0.02 0.04 0.36 -0.75 4.39 4.01 1b3bB1 THR 408 HB 0.01 -0.07 -0.04 -0.04 4.32 4.19 1b3bB1 THR 408 HG23 -0.01 -0.02 0.07 -0.04 1.22 1.21 1b3bB1 LYS 409 H -0.00 0.80 -0.11 -0.55 8.42 8.56 1b3bB1 LYS 409 HA -0.00 -0.06 0.42 -0.75 4.32 3.92 1b3bB1 LYS 409 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 1b3bB1 LYS 409 HB3 0.00 -0.03 -0.05 -0.04 1.79 1.67 1b3bB1 LYS 409 HG2 0.03 -0.07 0.03 -0.04 1.46 1.41 1b3bB1 LYS 409 HG3 0.06 0.04 -0.05 -0.04 1.46 1.47 1b3bB1 LYS 409 HD2 0.08 0.03 -0.03 -0.04 1.69 1.73 1b3bB1 LYS 409 HD3 0.06 -0.07 -0.01 -0.04 1.68 1.61 1b3bB1 LYS 409 HE2 0.08 -0.05 -0.04 -0.04 2.99 2.93 1b3bB1 LYS 409 HE3 0.13 0.03 -0.12 -0.04 2.99 3.00 1b3bB1 LYS 410 H -0.21 0.71 -0.08 -0.55 8.42 8.29 1b3bB1 LYS 410 HA -0.12 -0.05 0.40 -0.75 4.32 3.79 1b3bB1 LYS 410 HB2 -0.40 0.23 0.19 -0.04 1.87 1.84 1b3bB1 LYS 410 HB3 -0.22 -0.07 0.06 -0.04 1.79 1.51 1b3bB1 LYS 410 HG2 -0.74 -0.00 0.07 -0.04 1.46 0.75 1b3bB1 LYS 410 HG3 -0.80 -0.06 0.02 -0.04 1.46 0.58 1b3bB1 LYS 410 HD2 -0.12 0.00 0.07 -0.04 1.69 1.60 1b3bB1 LYS 410 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 1b3bB1 LYS 410 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 1b3bB1 LYS 410 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1b3bB1 ARG 411 H -0.07 0.26 -0.50 -0.55 8.46 7.60 1b3bB1 ARG 411 HA -0.05 0.04 0.63 -0.75 4.34 4.21 1b3bB1 ARG 411 HB2 -0.04 0.10 0.11 -0.04 1.90 2.02 1b3bB1 ARG 411 HB3 -0.03 0.06 -0.08 -0.04 1.80 1.72 1b3bB1 ARG 411 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.53 1b3bB1 ARG 411 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.55 1b3bB1 ARG 411 HD2 -0.04 0.02 -0.10 -0.04 3.22 3.07 1b3bB1 ARG 411 HD3 -0.03 -0.09 -0.12 -0.04 3.22 2.94 1b3bB1 GLY 412 H -0.03 0.51 -0.00 -0.55 8.43 8.36 1b3bB1 GLY 412 HA2 -0.01 0.02 0.18 -0.51 4.01 3.69 1b3bB1 GLY 412 HA3 -0.01 0.15 0.53 -0.51 4.01 4.16