============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 3 0.840 56.171 5.993 43.828 -99.200 -91.000 HIS 5 0.900 55.414 12.515 34.354 -99.200 -91.000 TRP 6 1.040 50.121 11.503 40.922 -99.200 -91.000 TRP6 6 1.020 50.019 12.714 42.952 -99.200 -91.000 HIS 30 0.900 45.547 7.909 52.441 -99.200 -91.000 PHE 38 1.000 60.540 4.135 48.575 -99.200 -91.000 PHE 42 1.000 65.297 5.081 47.108 -99.200 -91.000 HIS 70 0.900 36.871 16.944 55.546 -99.200 -91.000 PHE 77 1.000 44.108 18.461 69.805 -99.200 -91.000 TRP 78 1.040 48.395 16.331 74.260 -99.200 -91.000 TRP6 78 1.020 48.685 18.671 74.357 -99.200 -91.000 PHE 83 1.000 40.625 6.157 62.453 -99.200 -91.000 HIS 155 0.900 43.499 3.641 65.888 -99.200 -91.000 HIS 162 0.900 33.506 6.663 80.926 -99.200 -91.000 TRP 168 1.040 25.380 24.025 74.064 -99.200 -91.000 TRP6 168 1.020 27.501 23.337 73.272 -99.200 -91.000 PHE 169 1.000 26.491 22.086 81.024 -99.200 -91.000 PHE 177 1.000 30.755 17.080 84.484 -99.200 -91.000 TYR 186 0.840 36.066 29.810 67.844 -99.200 -91.000 HIS 193 0.900 38.608 34.551 58.390 -99.200 -91.000 PHE 201 1.000 35.133 20.914 49.873 -99.200 -91.000 HIS 219 0.900 23.153 27.526 76.156 -99.200 -91.000 PHE 233 1.000 40.737 27.067 87.670 -99.200 -91.000 HIS 238 0.900 38.383 33.791 72.788 -99.200 -91.000 TRP 240 1.040 40.784 36.546 64.249 -99.200 -91.000 TRP6 240 1.020 42.163 38.054 63.060 -99.200 -91.000 PHE 250 1.000 34.956 32.820 80.824 -99.200 -91.000 TYR 255 0.840 31.998 31.674 84.837 -99.200 -91.000 HIS 256 0.900 36.140 35.557 92.755 -99.200 -91.000 TYR 264 0.840 52.871 27.393 71.343 -99.200 -91.000 TYR 275 0.840 29.650 30.542 89.399 -99.200 -91.000 TYR 276 0.840 35.741 30.692 94.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3tA1 MET 1 HA 0.03 -0.02 0.20 -0.75 4.52 3.97 2b3tA1 MET 1 HB2 0.01 0.03 0.05 -0.04 2.15 2.20 2b3tA1 MET 1 HB3 0.11 -0.01 -0.04 -0.04 2.03 2.05 2b3tA1 MET 1 HG2 0.17 0.00 0.05 -0.04 2.63 2.81 2b3tA1 MET 1 HG3 -0.20 -0.00 0.10 -0.04 2.56 2.42 2b3tA1 MET 1 HE3 -0.17 0.01 -0.00 -0.04 2.10 1.90 2b3tA1 GLU 2 H 0.18 0.03 0.14 -0.55 8.60 8.40 2b3tA1 GLU 2 HA 0.19 0.65 1.00 -0.75 4.29 5.37 2b3tA1 GLU 2 HB2 0.19 -0.07 0.14 -0.04 2.09 2.32 2b3tA1 GLU 2 HB3 0.19 -0.22 0.07 -0.04 1.99 1.99 2b3tA1 GLU 2 HG2 0.06 0.18 0.12 -0.04 2.34 2.67 2b3tA1 GLU 2 HG3 0.07 0.12 -0.21 -0.04 2.34 2.28 2b3tA1 TYR 3 H 0.40 0.63 0.17 -0.55 8.29 8.94 2b3tA1 TYR 3 HA 0.13 -0.00 0.31 -0.75 4.56 4.25 2b3tA1 TYR 3 HB2 0.13 -0.01 0.15 -0.04 3.06 3.29 2b3tA1 TYR 3 HB3 0.13 -0.02 -0.02 -0.04 2.98 3.02 2b3tA1 TYR 3 HD2 0.14 -0.04 -0.07 -0.04 7.15 7.13 2b3tA1 TYR 3 HE2 0.06 0.03 -0.26 -0.04 6.85 6.64 2b3tA1 GLN 4 H 0.23 0.44 -0.11 -0.55 8.47 8.49 2b3tA1 GLN 4 HA 0.17 0.06 0.36 -0.75 4.36 4.19 2b3tA1 GLN 4 HB2 0.06 -0.00 0.02 -0.04 2.15 2.19 2b3tA1 GLN 4 HB3 0.09 -0.05 0.13 -0.04 2.02 2.15 2b3tA1 GLN 4 HG2 0.11 0.36 0.05 -0.04 2.40 2.88 2b3tA1 GLN 4 HG3 0.12 -0.04 -0.14 -0.04 2.39 2.29 2b3tA1 GLN 4 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.86 2b3tA1 GLN 4 HE22 0.02 -0.07 -0.16 -0.04 7.69 7.45 2b3tA1 HIS 5 H 0.28 0.11 -0.32 -0.55 8.41 7.94 2b3tA1 HIS 5 HA 0.08 0.05 0.43 -0.75 4.63 4.43 2b3tA1 HIS 5 HB2 0.11 -0.06 0.20 -0.04 3.26 3.47 2b3tA1 HIS 5 HB3 0.16 -0.03 0.22 -0.04 3.20 3.51 2b3tA1 HIS 5 HD2 0.05 0.01 0.03 -0.04 6.97 7.01 2b3tA1 HIS 5 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 2b3tA1 TRP 6 H 0.45 0.52 0.03 -0.55 7.97 8.42 2b3tA1 TRP 6 HA 0.10 -0.03 0.30 -0.75 4.62 4.24 2b3tA1 TRP 6 HB2 0.06 0.02 -0.01 -0.04 3.23 3.26 2b3tA1 TRP 6 HB3 0.05 0.07 0.04 -0.04 3.23 3.35 2b3tA1 TRP 6 HD1 0.01 0.01 -0.04 -0.04 7.22 7.15 2b3tA1 TRP 6 HE1 -0.00 0.05 -0.16 -0.04 10.20 10.06 2b3tA1 TRP 6 HE3 0.01 0.05 -0.30 -0.04 7.59 7.32 2b3tA1 TRP 6 HZ2 -0.00 0.14 -0.09 -0.04 7.44 7.45 2b3tA1 TRP 6 HZ3 -0.00 -0.03 -0.13 -0.04 7.13 6.93 2b3tA1 TRP 6 HH2 -0.00 0.05 -0.04 -0.04 7.19 7.16 2b3tA1 LEU 7 H 0.49 0.60 -0.22 -0.55 8.37 8.69 2b3tA1 LEU 7 HA 0.26 -0.06 0.32 -0.75 4.35 4.11 2b3tA1 LEU 7 HB2 0.21 0.16 0.07 -0.04 1.64 2.04 2b3tA1 LEU 7 HB3 0.15 -0.07 -0.07 -0.04 1.64 1.60 2b3tA1 LEU 7 HG 0.38 0.04 -0.00 -0.04 1.64 2.02 2b3tA1 LEU 7 HD13 0.18 -0.02 -0.16 -0.04 0.93 0.89 2b3tA1 LEU 7 HD23 0.28 -0.03 -0.08 -0.04 0.89 1.01 2b3tA1 ARG 8 H 0.08 0.52 -0.29 -0.55 8.46 8.22 2b3tA1 ARG 8 HA -0.03 -0.05 0.40 -0.75 4.34 3.91 2b3tA1 ARG 8 HB2 -0.03 0.23 0.25 -0.04 1.90 2.31 2b3tA1 ARG 8 HB3 -0.08 -0.03 0.12 -0.04 1.80 1.77 2b3tA1 ARG 8 HG2 -0.06 -0.04 -0.00 -0.04 1.67 1.53 2b3tA1 ARG 8 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.59 2b3tA1 ARG 8 HD2 -0.15 -0.02 -0.02 -0.04 3.22 2.98 2b3tA1 ARG 8 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.05 2b3tA1 GLU 9 H -0.03 0.51 -0.05 -0.55 8.60 8.48 2b3tA1 GLU 9 HA -0.08 -0.01 0.39 -0.75 4.29 3.84 2b3tA1 GLU 9 HB2 0.03 -0.05 0.04 -0.04 2.09 2.07 2b3tA1 GLU 9 HB3 -0.21 0.09 0.19 -0.04 1.99 2.02 2b3tA1 GLU 9 HG2 -0.31 0.05 -0.25 -0.04 2.34 1.79 2b3tA1 GLU 9 HG3 -0.11 -0.05 -0.08 -0.04 2.34 2.06 2b3tA1 ALA 10 H -0.70 0.52 0.05 -0.55 8.40 7.72 2b3tA1 ALA 10 HA -0.41 -0.01 0.24 -0.75 4.34 3.42 2b3tA1 ALA 10 HB3 -1.13 -0.00 -0.02 -0.04 1.41 0.22 2b3tA1 ILE 11 H -0.22 0.47 -0.24 -0.55 8.25 7.72 2b3tA1 ILE 11 HA -0.08 -0.07 0.16 -0.75 4.18 3.43 2b3tA1 ILE 11 HB -0.06 0.19 0.04 -0.04 1.89 2.01 2b3tA1 ILE 11 HG12 -0.02 -0.13 -0.24 -0.04 1.49 1.06 2b3tA1 ILE 11 HG13 -0.05 0.28 0.11 -0.04 1.21 1.51 2b3tA1 ILE 11 HG23 -0.03 -0.05 -0.15 -0.04 0.93 0.66 2b3tA1 ILE 11 HD13 0.01 -0.05 -0.05 -0.04 0.88 0.75 2b3tA1 SER 12 H -0.11 0.53 -0.50 -0.55 8.46 7.84 2b3tA1 SER 12 HA -0.05 -0.04 0.46 -0.75 4.49 4.10 2b3tA1 SER 12 HB2 -0.06 -0.03 0.18 -0.04 3.95 4.00 2b3tA1 SER 12 HB3 -0.09 0.38 0.33 -0.04 3.93 4.51 2b3tA1 GLN 13 H -0.09 0.26 0.07 -0.55 8.47 8.16 2b3tA1 GLN 13 HA -0.04 -0.03 0.40 -0.75 4.36 3.93 2b3tA1 GLN 13 HB2 -0.05 -0.02 0.21 -0.04 2.15 2.24 2b3tA1 GLN 13 HB3 -0.06 -0.06 0.13 -0.04 2.02 1.99 2b3tA1 GLN 13 HG2 -0.15 0.14 -0.01 -0.04 2.40 2.34 2b3tA1 GLN 13 HG3 -0.11 0.05 -0.10 -0.04 2.39 2.19 2b3tA1 GLN 13 HE21 -0.08 -0.04 -0.05 -0.04 6.97 6.75 2b3tA1 GLN 13 HE22 -0.11 0.02 -0.10 -0.04 7.69 7.46 2b3tA1 LEU 14 H -0.06 0.76 -0.84 -0.55 8.37 7.69 2b3tA1 LEU 14 HA -0.03 0.12 0.74 -0.75 4.35 4.43 2b3tA1 LEU 14 HB2 -0.09 0.32 -0.40 -0.04 1.64 1.43 2b3tA1 LEU 14 HB3 -0.05 -0.09 -0.03 -0.04 1.64 1.43 2b3tA1 LEU 14 HG -0.02 -0.10 0.04 -0.04 1.64 1.51 2b3tA1 LEU 14 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.77 2b3tA1 LEU 14 HD23 -0.03 -0.04 -0.14 -0.04 0.89 0.64 2b3tA1 GLN 15 H -0.03 0.32 0.26 -0.55 8.47 8.47 2b3tA1 GLN 15 HA -0.02 0.06 0.51 -0.75 4.36 4.16 2b3tA1 GLN 15 HB2 -0.02 -0.05 0.16 -0.04 2.15 2.21 2b3tA1 GLN 15 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 2b3tA1 GLN 15 HG2 -0.03 0.60 0.41 -0.04 2.40 3.34 2b3tA1 GLN 15 HG3 -0.02 -0.10 0.14 -0.04 2.39 2.37 2b3tA1 GLN 15 HE21 -0.02 -0.12 0.03 -0.04 6.97 6.82 2b3tA1 GLN 15 HE22 -0.03 0.10 0.11 -0.04 7.69 7.83 2b3tA1 ALA 16 H -0.01 0.10 -0.26 -0.55 8.40 7.69 2b3tA1 ALA 16 HA -0.00 0.06 0.44 -0.75 4.34 4.08 2b3tA1 ALA 16 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2b3tA1 SER 17 H -0.01 0.34 -0.51 -0.55 8.46 7.74 2b3tA1 SER 17 HA -0.00 0.07 0.60 -0.75 4.49 4.41 2b3tA1 SER 17 HB2 -0.01 0.11 0.05 -0.04 3.95 4.06 2b3tA1 SER 17 HB3 -0.01 0.25 0.07 -0.04 3.93 4.20 2b3tA1 GLU 18 H 0.00 0.09 0.17 -0.55 8.60 8.31 2b3tA1 GLU 18 HA 0.00 0.23 0.69 -0.75 4.29 4.45 2b3tA1 GLU 18 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 2b3tA1 GLU 18 HB3 0.00 -0.07 0.13 -0.04 1.99 2.02 2b3tA1 GLU 18 HG2 0.00 0.04 0.20 -0.04 2.34 2.54 2b3tA1 GLU 18 HG3 0.00 -0.00 0.08 -0.04 2.34 2.37 2b3tA1 SER 19 H 0.00 0.02 -0.23 -0.55 8.46 7.71 2b3tA1 SER 19 HA 0.00 0.19 0.61 -0.75 4.49 4.54 2b3tA1 SER 19 HB2 0.01 -0.13 0.16 -0.04 3.95 3.95 2b3tA1 SER 19 HB3 0.01 0.15 -0.07 -0.04 3.93 3.97 2b3tA1 PRO 20 HA -0.00 0.10 0.40 -0.51 4.44 4.42 2b3tA1 PRO 20 HB2 -0.01 -0.08 0.09 -0.04 2.28 2.24 2b3tA1 PRO 20 HB3 -0.02 0.19 0.01 -0.04 2.02 2.15 2b3tA1 PRO 20 HG2 -0.01 0.12 0.05 -0.04 2.03 2.15 2b3tA1 PRO 20 HG3 -0.01 0.24 0.07 -0.04 2.03 2.29 2b3tA1 PRO 20 HD2 -0.00 0.11 0.00 -0.04 3.68 3.75 2b3tA1 PRO 20 HD3 -0.00 0.11 -0.40 -0.04 3.65 3.31 2b3tA1 ARG 21 H 0.01 0.17 -0.07 -0.55 8.46 8.02 2b3tA1 ARG 21 HA 0.03 0.12 0.37 -0.75 4.34 4.11 2b3tA1 ARG 21 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 2b3tA1 ARG 21 HB3 0.02 -0.09 0.08 -0.04 1.80 1.77 2b3tA1 ARG 21 HG2 0.03 0.01 -0.05 -0.04 1.67 1.61 2b3tA1 ARG 21 HG3 0.05 -0.05 -0.12 -0.04 1.67 1.51 2b3tA1 ARG 21 HD2 0.03 0.04 0.00 -0.04 3.22 3.24 2b3tA1 ARG 21 HD3 0.02 0.02 -0.02 -0.04 3.22 3.21 2b3tA1 ARG 22 H 0.03 0.08 -0.22 -0.55 8.46 7.80 2b3tA1 ARG 22 HA 0.04 -0.00 0.30 -0.75 4.34 3.92 2b3tA1 ARG 22 HB2 0.02 0.09 0.11 -0.04 1.90 2.08 2b3tA1 ARG 22 HB3 0.02 0.01 -0.03 -0.04 1.80 1.76 2b3tA1 ARG 22 HG2 0.02 -0.04 0.03 -0.04 1.67 1.65 2b3tA1 ARG 22 HG3 0.02 0.04 0.02 -0.04 1.67 1.70 2b3tA1 ARG 22 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 2b3tA1 ARG 22 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 2b3tA1 ASP 23 H 0.03 0.74 -0.01 -0.55 8.40 8.61 2b3tA1 ASP 23 HA 0.03 -0.08 0.35 -0.75 4.63 4.18 2b3tA1 ASP 23 HB2 0.03 0.12 0.12 -0.04 2.71 2.94 2b3tA1 ASP 23 HB3 0.03 0.01 -0.01 -0.04 2.70 2.70 2b3tA1 ALA 24 H 0.07 0.75 -0.26 -0.55 8.40 8.41 2b3tA1 ALA 24 HA 0.30 -0.05 0.30 -0.75 4.34 4.14 2b3tA1 ALA 24 HB3 0.13 0.03 0.18 -0.04 1.41 1.71 2b3tA1 GLU 25 H 0.13 0.73 0.15 -0.55 8.60 9.06 2b3tA1 GLU 25 HA 0.12 -0.06 0.28 -0.75 4.29 3.88 2b3tA1 GLU 25 HB2 0.07 0.01 0.06 -0.04 2.09 2.19 2b3tA1 GLU 25 HB3 0.07 -0.09 0.00 -0.04 1.99 1.93 2b3tA1 GLU 25 HG2 0.11 -0.02 0.00 -0.04 2.34 2.39 2b3tA1 GLU 25 HG3 0.09 0.26 -0.04 -0.04 2.34 2.61 2b3tA1 ILE 26 H 0.07 0.83 -0.22 -0.55 8.25 8.38 2b3tA1 ILE 26 HA 0.03 -0.07 0.37 -0.75 4.18 3.76 2b3tA1 ILE 26 HB 0.03 0.14 0.16 -0.04 1.89 2.18 2b3tA1 ILE 26 HG12 0.03 -0.08 -0.01 -0.04 1.49 1.39 2b3tA1 ILE 26 HG13 0.04 0.21 -0.01 -0.04 1.21 1.41 2b3tA1 ILE 26 HG23 -0.00 -0.03 -0.11 -0.04 0.93 0.75 2b3tA1 ILE 26 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.74 2b3tA1 LEU 27 H 0.08 0.66 0.11 -0.55 8.37 8.68 2b3tA1 LEU 27 HA 0.03 -0.04 0.36 -0.75 4.35 3.94 2b3tA1 LEU 27 HB2 0.26 0.24 0.23 -0.04 1.64 2.33 2b3tA1 LEU 27 HB3 0.06 -0.06 -0.06 -0.04 1.64 1.54 2b3tA1 LEU 27 HG 0.21 0.00 -0.09 -0.04 1.64 1.72 2b3tA1 LEU 27 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 2b3tA1 LEU 27 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.90 2b3tA1 LEU 28 H -0.09 0.52 -0.11 -0.55 8.37 8.15 2b3tA1 LEU 28 HA -0.62 -0.04 0.33 -0.75 4.35 3.26 2b3tA1 LEU 28 HB2 -0.55 -0.03 -0.00 -0.04 1.64 1.02 2b3tA1 LEU 28 HB3 -0.12 0.10 0.01 -0.04 1.64 1.58 2b3tA1 LEU 28 HG -0.39 0.02 -0.22 -0.04 1.64 1.01 2b3tA1 LEU 28 HD13 -0.88 -0.03 0.03 -0.04 0.93 0.01 2b3tA1 LEU 28 HD23 -0.13 -0.03 -0.04 -0.04 0.89 0.65 2b3tA1 GLU 29 H -0.05 0.62 -0.25 -0.55 8.60 8.37 2b3tA1 GLU 29 HA -0.07 0.04 0.47 -0.75 4.29 3.98 2b3tA1 GLU 29 HB2 0.02 0.17 0.23 -0.04 2.09 2.47 2b3tA1 GLU 29 HB3 0.01 -0.11 -0.03 -0.04 1.99 1.81 2b3tA1 GLU 29 HG2 0.03 0.06 -0.11 -0.04 2.34 2.28 2b3tA1 GLU 29 HG3 0.03 0.46 0.03 -0.04 2.34 2.82 2b3tA1 HIS 30 H 0.06 0.69 0.06 -0.55 8.41 8.68 2b3tA1 HIS 30 HA -0.05 -0.03 0.34 -0.75 4.63 4.13 2b3tA1 HIS 30 HB2 -0.03 -0.05 0.08 -0.04 3.26 3.22 2b3tA1 HIS 30 HB3 -0.07 0.13 0.17 -0.04 3.20 3.40 2b3tA1 HIS 30 HD2 -0.04 -0.03 -0.12 -0.04 6.97 6.74 2b3tA1 HIS 30 HE1 -0.01 0.07 0.04 -0.04 7.75 7.81 2b3tA1 VAL 31 H -0.11 0.50 -0.15 -0.55 8.24 7.93 2b3tA1 VAL 31 HA -0.23 0.04 0.39 -0.75 4.13 3.58 2b3tA1 VAL 31 HB -0.28 0.01 0.12 -0.04 2.12 1.92 2b3tA1 VAL 31 HG13 -0.17 -0.01 -0.08 -0.04 0.97 0.67 2b3tA1 VAL 31 HG23 -0.11 0.03 -0.08 -0.04 0.95 0.75 2b3tA1 THR 32 H -0.24 0.50 0.05 -0.55 8.28 8.03 2b3tA1 THR 32 HA -0.14 -0.02 0.44 -0.75 4.39 3.92 2b3tA1 THR 32 HB -0.10 -0.06 -0.01 -0.04 4.32 4.10 2b3tA1 THR 32 HG23 -0.46 -0.04 0.03 -0.04 1.22 0.71 2b3tA1 GLY 33 H -0.13 0.93 -0.11 -0.55 8.43 8.58 2b3tA1 GLY 33 HA2 -0.08 0.02 0.25 -0.51 4.01 3.69 2b3tA1 GLY 33 HA3 -0.10 0.03 0.47 -0.51 4.01 3.89 2b3tA1 ARG 34 H -0.09 0.31 0.08 -0.55 8.46 8.21 2b3tA1 ARG 34 HA -0.19 0.12 0.76 -0.75 4.34 4.27 2b3tA1 ARG 34 HB2 -0.00 -0.01 -0.03 -0.04 1.90 1.82 2b3tA1 ARG 34 HB3 -0.53 -0.09 0.01 -0.04 1.80 1.15 2b3tA1 ARG 34 HG2 -0.23 0.23 -0.77 -0.04 1.67 0.86 2b3tA1 ARG 34 HG3 -0.05 -0.03 -0.21 -0.04 1.67 1.33 2b3tA1 ARG 34 HD2 -0.31 0.02 -0.07 -0.04 3.22 2.82 2b3tA1 ARG 34 HD3 -1.28 -0.06 -0.07 -0.04 3.22 1.77 2b3tA1 GLY 35 H 0.02 0.11 0.06 -0.55 8.43 8.07 2b3tA1 GLY 35 HA2 0.04 0.16 0.36 -0.51 4.01 4.06 2b3tA1 GLY 35 HA3 0.08 -0.00 0.31 -0.51 4.01 3.88 2b3tA1 ARG 36 H 0.07 0.17 0.12 -0.55 8.46 8.26 2b3tA1 ARG 36 HA 0.09 0.16 0.37 -0.75 4.34 4.20 2b3tA1 ARG 36 HB2 0.05 0.08 0.07 -0.04 1.90 2.06 2b3tA1 ARG 36 HB3 0.05 -0.04 0.16 -0.04 1.80 1.93 2b3tA1 ARG 36 HG2 0.05 -0.02 -0.11 -0.04 1.67 1.55 2b3tA1 ARG 36 HG3 0.06 -0.02 -0.35 -0.04 1.67 1.32 2b3tA1 ARG 36 HD2 0.04 0.02 -0.08 -0.04 3.22 3.15 2b3tA1 ARG 36 HD3 0.05 0.01 -0.05 -0.04 3.22 3.18 2b3tA1 THR 37 H 0.09 0.11 -0.05 -0.55 8.28 7.88 2b3tA1 THR 37 HA 0.06 0.08 0.30 -0.75 4.39 4.08 2b3tA1 THR 37 HB 0.12 -0.04 0.01 -0.04 4.32 4.37 2b3tA1 THR 37 HG23 0.07 0.03 -0.15 -0.04 1.22 1.13 2b3tA1 PHE 38 H 0.29 0.06 -0.52 -0.55 8.34 7.61 2b3tA1 PHE 38 HA 0.31 0.05 0.33 -0.75 4.62 4.56 2b3tA1 PHE 38 HB2 0.10 -0.08 0.03 -0.04 3.15 3.17 2b3tA1 PHE 38 HB3 0.13 0.13 -0.04 -0.04 3.06 3.24 2b3tA1 PHE 38 HD2 0.12 0.01 -0.23 -0.04 7.28 7.15 2b3tA1 PHE 38 HE2 -0.16 0.02 -0.03 -0.04 7.38 7.17 2b3tA1 PHE 38 HZ -0.22 0.00 -0.01 -0.04 7.32 7.05 2b3tA1 ILE 39 H 0.37 0.47 -0.16 -0.55 8.25 8.38 2b3tA1 ILE 39 HA 0.49 0.02 0.21 -0.75 4.18 4.15 2b3tA1 ILE 39 HB 0.17 0.11 0.08 -0.04 1.89 2.20 2b3tA1 ILE 39 HG12 0.25 -0.06 -0.08 -0.04 1.49 1.56 2b3tA1 ILE 39 HG13 0.23 0.31 -0.02 -0.04 1.21 1.69 2b3tA1 ILE 39 HG23 0.21 -0.03 -0.16 -0.04 0.93 0.92 2b3tA1 ILE 39 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 2b3tA1 LEU 40 H 0.11 0.47 -0.35 -0.55 8.37 8.05 2b3tA1 LEU 40 HA 0.03 0.02 0.38 -0.75 4.35 4.03 2b3tA1 LEU 40 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 2b3tA1 LEU 40 HB3 -0.02 -0.02 -0.06 -0.04 1.64 1.51 2b3tA1 LEU 40 HG 0.03 -0.00 -0.05 -0.04 1.64 1.58 2b3tA1 LEU 40 HD13 0.08 -0.02 -0.18 -0.04 0.93 0.76 2b3tA1 LEU 40 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 2b3tA1 ALA 41 H -0.08 0.80 0.07 -0.55 8.40 8.64 2b3tA1 ALA 41 HA -0.36 0.01 0.46 -0.75 4.34 3.70 2b3tA1 ALA 41 HB3 -0.50 -0.03 0.10 -0.04 1.41 0.93 2b3tA1 PHE 42 H -0.16 0.74 -0.33 -0.55 8.34 8.03 2b3tA1 PHE 42 HA -0.16 0.16 1.05 -0.75 4.62 4.91 2b3tA1 PHE 42 HB2 -0.78 0.04 0.12 -0.04 3.15 2.49 2b3tA1 PHE 42 HB3 -0.31 -0.12 0.13 -0.04 3.06 2.72 2b3tA1 PHE 42 HD2 -0.61 0.03 0.00 -0.04 7.28 6.66 2b3tA1 PHE 42 HE2 -0.18 -0.03 -0.04 -0.04 7.38 7.09 2b3tA1 PHE 42 HZ -0.11 -0.01 -0.04 -0.04 7.32 7.11 2b3tA1 GLY 43 H -0.06 0.29 -0.08 -0.55 8.43 8.04 2b3tA1 GLY 43 HA2 0.12 0.11 0.44 -0.51 4.01 4.17 2b3tA1 GLY 43 HA3 0.06 0.04 0.36 -0.51 4.01 3.96 2b3tA1 GLU 44 H -0.01 0.11 -0.52 -0.55 8.60 7.64 2b3tA1 GLU 44 HA 0.02 0.07 0.47 -0.75 4.29 4.09 2b3tA1 GLU 44 HB2 0.01 0.03 -0.07 -0.04 2.09 2.01 2b3tA1 GLU 44 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 2b3tA1 GLU 44 HG2 0.00 0.03 0.00 -0.04 2.34 2.33 2b3tA1 GLU 44 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 2b3tA1 THR 45 H -0.16 0.26 -0.21 -0.55 8.28 7.61 2b3tA1 THR 45 HA -0.13 -0.01 0.38 -0.75 4.39 3.88 2b3tA1 THR 45 HB -1.64 -0.06 0.05 -0.04 4.32 2.63 2b3tA1 THR 45 HG23 -0.19 0.07 0.03 -0.04 1.22 1.09 2b3tA1 GLN 46 H -0.04 0.03 0.21 -0.55 8.47 8.12 2b3tA1 GLN 46 HA 0.09 0.55 0.84 -0.75 4.36 5.09 2b3tA1 GLN 46 HB2 0.03 -0.11 0.02 -0.04 2.15 2.04 2b3tA1 GLN 46 HB3 0.05 0.11 0.10 -0.04 2.02 2.24 2b3tA1 GLN 46 HG2 0.01 -0.06 0.06 -0.04 2.40 2.37 2b3tA1 GLN 46 HG3 0.02 -0.05 0.01 -0.04 2.39 2.33 2b3tA1 GLN 46 HE21 0.04 -0.10 -0.07 -0.04 6.97 6.79 2b3tA1 GLN 46 HE22 0.02 0.03 0.00 -0.04 7.69 7.70 2b3tA1 LEU 47 H 0.12 0.48 0.26 -0.55 8.37 8.68 2b3tA1 LEU 47 HA 0.17 0.07 0.79 -0.75 4.35 4.62 2b3tA1 LEU 47 HB2 0.06 0.06 0.07 -0.04 1.64 1.79 2b3tA1 LEU 47 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 2b3tA1 LEU 47 HG 0.22 0.04 -0.26 -0.04 1.64 1.60 2b3tA1 LEU 47 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.65 2b3tA1 LEU 47 HD23 -0.34 -0.01 -0.10 -0.04 0.89 0.40 2b3tA1 THR 48 H 0.03 0.11 0.13 -0.55 8.28 7.99 2b3tA1 THR 48 HA 0.01 0.13 0.47 -0.75 4.39 4.25 2b3tA1 THR 48 HB -0.01 -0.08 0.09 -0.04 4.32 4.28 2b3tA1 THR 48 HG23 0.00 0.04 0.05 -0.04 1.22 1.28 2b3tA1 ASP 49 H 0.00 0.15 0.14 -0.55 8.40 8.15 2b3tA1 ASP 49 HA 0.01 0.15 0.34 -0.75 4.63 4.38 2b3tA1 ASP 49 HB2 0.00 -0.05 0.19 -0.04 2.71 2.82 2b3tA1 ASP 49 HB3 0.00 0.03 0.00 -0.04 2.70 2.70 2b3tA1 GLU 50 H -0.01 0.12 -0.06 -0.55 8.60 8.10 2b3tA1 GLU 50 HA -0.01 0.06 0.33 -0.75 4.29 3.91 2b3tA1 GLU 50 HB2 -0.03 -0.09 0.08 -0.04 2.09 2.01 2b3tA1 GLU 50 HB3 -0.03 0.09 -0.03 -0.04 1.99 1.98 2b3tA1 GLU 50 HG2 -0.02 0.02 0.06 -0.04 2.34 2.37 2b3tA1 GLU 50 HG3 -0.02 -0.03 0.08 -0.04 2.34 2.33 2b3tA1 GLN 51 H -0.04 0.08 -0.23 -0.55 8.47 7.74 2b3tA1 GLN 51 HA -0.10 0.04 0.29 -0.75 4.36 3.83 2b3tA1 GLN 51 HB2 -0.07 0.15 0.05 -0.04 2.15 2.24 2b3tA1 GLN 51 HB3 -0.17 0.02 -0.03 -0.04 2.02 1.81 2b3tA1 GLN 51 HG2 -0.09 0.11 -0.02 -0.04 2.40 2.36 2b3tA1 GLN 51 HG3 -0.05 -0.12 0.04 -0.04 2.39 2.22 2b3tA1 GLN 51 HE21 -0.04 0.06 0.07 -0.04 6.97 7.01 2b3tA1 GLN 51 HE22 -0.10 0.15 -0.07 -0.04 7.69 7.63 2b3tA1 CYS 52 H -0.03 0.51 -0.29 -0.55 8.50 8.14 2b3tA1 CYS 52 HA -0.03 -0.03 0.35 -0.75 4.58 4.12 2b3tA1 CYS 52 HB2 0.02 0.04 0.04 -0.04 2.97 3.03 2b3tA1 CYS 52 HB3 0.03 0.08 0.11 -0.04 2.97 3.13 2b3tA1 GLN 53 H 0.00 0.58 0.02 -0.55 8.47 8.53 2b3tA1 GLN 53 HA 0.04 0.02 0.53 -0.75 4.36 4.19 2b3tA1 GLN 53 HB2 0.02 -0.04 0.07 -0.04 2.15 2.15 2b3tA1 GLN 53 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 2b3tA1 GLN 53 HG2 -0.00 -0.08 0.01 -0.04 2.40 2.29 2b3tA1 GLN 53 HG3 -0.01 0.14 0.20 -0.04 2.39 2.68 2b3tA1 GLN 53 HE21 0.00 -0.00 -0.09 -0.04 6.97 6.84 2b3tA1 GLN 53 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 2b3tA1 GLN 54 H -0.02 0.83 0.04 -0.55 8.47 8.78 2b3tA1 GLN 54 HA 0.00 -0.02 0.37 -0.75 4.36 3.96 2b3tA1 GLN 54 HB2 -0.06 0.05 0.04 -0.04 2.15 2.13 2b3tA1 GLN 54 HB3 -0.04 0.02 -0.04 -0.04 2.02 1.92 2b3tA1 GLN 54 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.31 2b3tA1 GLN 54 HG3 -0.03 -0.00 -0.14 -0.04 2.39 2.18 2b3tA1 GLN 54 HE21 -0.08 0.07 -0.02 -0.04 6.97 6.89 2b3tA1 GLN 54 HE22 -0.06 0.02 -0.04 -0.04 7.69 7.57 2b3tA1 LEU 55 H -0.06 0.96 -0.07 -0.55 8.37 8.65 2b3tA1 LEU 55 HA -0.04 -0.02 0.34 -0.75 4.35 3.87 2b3tA1 LEU 55 HB2 -0.09 0.14 0.12 -0.04 1.64 1.77 2b3tA1 LEU 55 HB3 -0.08 -0.08 -0.08 -0.04 1.64 1.35 2b3tA1 LEU 55 HG -0.37 0.03 0.01 -0.04 1.64 1.26 2b3tA1 LEU 55 HD13 -0.97 -0.03 -0.17 -0.04 0.93 -0.28 2b3tA1 LEU 55 HD23 -0.98 -0.02 -0.10 -0.04 0.89 -0.25 2b3tA1 ASP 56 H 0.10 0.36 -0.53 -0.55 8.40 7.78 2b3tA1 ASP 56 HA 0.20 -0.02 0.40 -0.75 4.63 4.46 2b3tA1 ASP 56 HB2 0.10 0.23 0.32 -0.04 2.71 3.32 2b3tA1 ASP 56 HB3 0.07 -0.04 0.12 -0.04 2.70 2.81 2b3tA1 ALA 57 H 0.05 0.52 0.05 -0.55 8.40 8.48 2b3tA1 ALA 57 HA 0.04 -0.02 0.42 -0.75 4.34 4.02 2b3tA1 ALA 57 HB3 0.03 0.01 0.12 -0.04 1.41 1.54 2b3tA1 LEU 58 H 0.06 0.45 -0.10 -0.55 8.37 8.23 2b3tA1 LEU 58 HA 0.03 -0.03 0.33 -0.75 4.35 3.93 2b3tA1 LEU 58 HB2 0.09 0.10 0.03 -0.04 1.64 1.83 2b3tA1 LEU 58 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 2b3tA1 LEU 58 HG 0.05 0.30 0.06 -0.04 1.64 2.01 2b3tA1 LEU 58 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.92 2b3tA1 LEU 58 HD23 0.04 -0.03 0.02 -0.04 0.89 0.87 2b3tA1 LEU 59 H 0.14 0.45 -0.43 -0.55 8.37 7.99 2b3tA1 LEU 59 HA 0.10 -0.03 0.40 -0.75 4.35 4.06 2b3tA1 LEU 59 HB2 0.32 0.05 0.09 -0.04 1.64 2.05 2b3tA1 LEU 59 HB3 0.13 0.14 0.18 -0.04 1.64 2.05 2b3tA1 LEU 59 HG -0.02 0.01 -0.20 -0.04 1.64 1.39 2b3tA1 LEU 59 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2b3tA1 LEU 59 HD23 -0.17 -0.02 -0.05 -0.04 0.89 0.60 2b3tA1 THR 60 H 0.05 0.58 0.03 -0.55 8.28 8.40 2b3tA1 THR 60 HA 0.02 0.00 0.35 -0.75 4.39 4.01 2b3tA1 THR 60 HB 0.03 -0.00 0.16 -0.04 4.32 4.46 2b3tA1 THR 60 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.15 2b3tA1 ARG 61 H 0.02 0.45 -0.07 -0.55 8.46 8.31 2b3tA1 ARG 61 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 2b3tA1 ARG 61 HB2 -0.04 0.10 0.14 -0.04 1.90 2.07 2b3tA1 ARG 61 HB3 -0.06 -0.06 0.04 -0.04 1.80 1.68 2b3tA1 ARG 61 HG2 0.02 0.14 0.07 -0.04 1.67 1.86 2b3tA1 ARG 61 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.60 2b3tA1 ARG 61 HD2 0.02 -0.04 0.01 -0.04 3.22 3.16 2b3tA1 ARG 61 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 2b3tA1 ARG 62 H -0.02 0.55 -0.09 -0.55 8.46 8.35 2b3tA1 ARG 62 HA -0.09 0.09 0.22 -0.75 4.34 3.80 2b3tA1 ARG 62 HB2 -0.01 0.01 0.10 -0.04 1.90 1.95 2b3tA1 ARG 62 HB3 0.01 0.15 0.08 -0.04 1.80 2.00 2b3tA1 ARG 62 HG2 0.01 -0.10 -0.03 -0.04 1.67 1.51 2b3tA1 ARG 62 HG3 -0.01 0.01 -0.09 -0.04 1.67 1.53 2b3tA1 ARG 62 HD2 -0.06 -0.01 0.04 -0.04 3.22 3.15 2b3tA1 ARG 62 HD3 -0.06 0.15 -0.05 -0.04 3.22 3.21 2b3tA1 ARG 63 H -0.00 0.57 -0.62 -0.55 8.46 7.85 2b3tA1 ARG 63 HA -0.00 0.02 0.68 -0.75 4.34 4.29 2b3tA1 ARG 63 HB2 0.01 0.15 0.23 -0.04 1.90 2.25 2b3tA1 ARG 63 HB3 0.00 -0.12 0.11 -0.04 1.80 1.75 2b3tA1 ARG 63 HG2 -0.02 0.07 0.09 -0.04 1.67 1.77 2b3tA1 ARG 63 HG3 -0.01 0.33 0.03 -0.04 1.67 1.98 2b3tA1 ARG 63 HD2 -0.03 -0.07 -0.04 -0.04 3.22 3.03 2b3tA1 ARG 63 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 2b3tA1 ASP 64 H 0.02 0.62 0.22 -0.55 8.40 8.72 2b3tA1 ASP 64 HA 0.08 0.01 0.53 -0.75 4.63 4.50 2b3tA1 ASP 64 HB2 0.10 0.06 0.19 -0.04 2.71 3.02 2b3tA1 ASP 64 HB3 0.19 -0.08 0.18 -0.04 2.70 2.95 2b3tA1 GLY 65 H 0.00 0.17 -1.08 -0.55 8.43 6.98 2b3tA1 GLY 65 HA2 0.02 0.02 0.14 -0.51 4.01 3.69 2b3tA1 GLY 65 HA3 0.22 0.11 0.52 -0.51 4.01 4.35 2b3tA1 GLU 66 H -0.41 0.24 -0.40 -0.55 8.60 7.48 2b3tA1 GLU 66 HA -1.80 0.05 0.31 -0.75 4.29 2.09 2b3tA1 GLU 66 HB2 -0.47 0.03 -0.08 -0.04 2.09 1.53 2b3tA1 GLU 66 HB3 -0.29 -0.03 -0.14 -0.04 1.99 1.49 2b3tA1 GLU 66 HG2 -0.25 -0.00 -0.11 -0.04 2.34 1.93 2b3tA1 GLU 66 HG3 -0.86 0.02 0.00 -0.04 2.34 1.46 2b3tA1 PRO 67 HA -0.13 0.02 0.43 -0.51 4.44 4.25 2b3tA1 PRO 67 HB2 -0.22 -0.09 -0.05 -0.04 2.28 1.88 2b3tA1 PRO 67 HB3 -0.11 -0.06 0.09 -0.04 2.02 1.89 2b3tA1 PRO 67 HG2 -0.57 0.07 -0.01 -0.04 2.03 1.48 2b3tA1 PRO 67 HG3 -0.18 -0.04 0.17 -0.04 2.03 1.93 2b3tA1 PRO 67 HD2 -0.73 0.09 0.15 -0.04 3.68 3.15 2b3tA1 PRO 67 HD3 -0.68 0.24 0.24 -0.04 3.65 3.41 2b3tA1 ILE 68 H -0.04 0.11 0.20 -0.55 8.25 7.97 2b3tA1 ILE 68 HA -0.04 0.22 0.56 -0.75 4.18 4.17 2b3tA1 ILE 68 HB -0.01 -0.07 0.20 -0.04 1.89 1.96 2b3tA1 ILE 68 HG12 -0.02 0.00 0.10 -0.04 1.49 1.53 2b3tA1 ILE 68 HG13 -0.00 -0.02 0.07 -0.04 1.21 1.22 2b3tA1 ILE 68 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 2b3tA1 ILE 68 HD13 -0.00 0.04 0.05 -0.04 0.88 0.93 2b3tA1 ALA 69 H 0.01 0.09 0.02 -0.55 8.40 7.98 2b3tA1 ALA 69 HA -0.01 0.12 0.35 -0.75 4.34 4.06 2b3tA1 ALA 69 HB3 0.05 0.02 -0.01 -0.04 1.41 1.44 2b3tA1 HIS 70 H 0.10 0.03 -1.04 -0.55 8.41 6.96 2b3tA1 HIS 70 HA -0.04 0.10 0.41 -0.75 4.63 4.35 2b3tA1 HIS 70 HB2 -0.11 0.04 -0.10 -0.04 3.26 3.06 2b3tA1 HIS 70 HB3 -0.10 0.06 -0.17 -0.04 3.20 2.95 2b3tA1 HIS 70 HD2 0.00 0.03 -0.01 -0.04 6.97 6.94 2b3tA1 HIS 70 HE1 0.01 -0.00 -0.25 -0.04 7.75 7.47 2b3tA1 LEU 71 H -0.01 0.34 -0.08 -0.55 8.37 8.08 2b3tA1 LEU 71 HA -0.03 0.07 0.53 -0.75 4.35 4.17 2b3tA1 LEU 71 HB2 -0.07 0.03 0.22 -0.04 1.64 1.78 2b3tA1 LEU 71 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.56 2b3tA1 LEU 71 HG -0.06 0.28 0.02 -0.04 1.64 1.85 2b3tA1 LEU 71 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 2b3tA1 LEU 71 HD23 -0.03 -0.04 -0.01 -0.04 0.89 0.76 2b3tA1 THR 72 H -0.14 0.41 0.03 -0.55 8.28 8.04 2b3tA1 THR 72 HA -0.73 0.17 0.63 -0.75 4.39 3.70 2b3tA1 THR 72 HB -0.40 0.01 0.06 -0.04 4.32 3.95 2b3tA1 THR 72 HG23 -0.47 0.00 -0.06 -0.04 1.22 0.64 2b3tA1 GLY 73 H -0.07 0.06 -0.64 -0.55 8.43 7.23 2b3tA1 GLY 73 HA2 -0.04 0.14 0.34 -0.51 4.01 3.94 2b3tA1 GLY 73 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2b3tA1 VAL 74 H -0.00 0.01 -0.31 -0.55 8.24 7.39 2b3tA1 VAL 74 HA 0.08 0.29 1.15 -0.75 4.13 4.90 2b3tA1 VAL 74 HB 0.01 -0.09 -0.14 -0.04 2.12 1.86 2b3tA1 VAL 74 HG13 0.10 0.03 -0.21 -0.04 0.97 0.85 2b3tA1 VAL 74 HG23 0.03 0.04 -0.16 -0.04 0.95 0.82 2b3tA1 ARG 75 H -0.01 0.64 0.24 -0.55 8.46 8.78 2b3tA1 ARG 75 HA 0.03 0.01 0.65 -0.75 4.34 4.28 2b3tA1 ARG 75 HB2 0.03 0.00 -0.36 -0.04 1.90 1.53 2b3tA1 ARG 75 HB3 0.03 -0.00 -0.07 -0.04 1.80 1.71 2b3tA1 ARG 75 HG2 0.04 -0.03 -0.14 -0.04 1.67 1.50 2b3tA1 ARG 75 HG3 0.08 0.12 -0.23 -0.04 1.67 1.61 2b3tA1 ARG 75 HD2 0.05 -0.11 0.16 -0.04 3.22 3.27 2b3tA1 ARG 75 HD3 0.04 0.03 0.11 -0.04 3.22 3.36 2b3tA1 GLU 76 H 0.05 0.11 0.10 -0.55 8.60 8.32 2b3tA1 GLU 76 HA 0.07 0.39 0.81 -0.75 4.29 4.81 2b3tA1 GLU 76 HB2 0.03 0.02 -0.10 -0.04 2.09 1.99 2b3tA1 GLU 76 HB3 0.04 -0.05 -0.01 -0.04 1.99 1.93 2b3tA1 GLU 76 HG2 0.04 -0.22 -0.31 -0.04 2.34 1.81 2b3tA1 GLU 76 HG3 0.04 0.12 -0.60 -0.04 2.34 1.85 2b3tA1 PHE 77 H 0.20 0.84 0.20 -0.55 8.34 9.02 2b3tA1 PHE 77 HA 0.12 0.03 0.62 -0.75 4.62 4.64 2b3tA1 PHE 77 HB2 0.06 0.07 -0.30 -0.04 3.15 2.95 2b3tA1 PHE 77 HB3 0.08 0.09 -0.01 -0.04 3.06 3.18 2b3tA1 PHE 77 HD2 0.08 0.11 -0.20 -0.04 7.28 7.24 2b3tA1 PHE 77 HE2 -0.01 0.03 -0.29 -0.04 7.38 7.07 2b3tA1 PHE 77 HZ -0.02 0.05 -0.43 -0.04 7.32 6.88 2b3tA1 TRP 78 H -0.17 0.14 0.08 -0.55 7.97 7.48 2b3tA1 TRP 78 HA -0.26 0.04 0.30 -0.75 4.62 3.95 2b3tA1 TRP 78 HB2 -0.45 -0.10 -0.35 -0.04 3.23 2.28 2b3tA1 TRP 78 HB3 -0.10 0.16 0.24 -0.04 3.23 3.49 2b3tA1 TRP 78 HD1 -0.06 0.08 0.08 -0.04 7.22 7.29 2b3tA1 TRP 78 HE1 -0.05 0.07 -0.01 -0.04 10.20 10.17 2b3tA1 TRP 78 HE3 -0.59 -0.13 0.02 -0.04 7.59 6.85 2b3tA1 TRP 78 HZ2 -0.05 0.06 -0.06 -0.04 7.44 7.35 2b3tA1 TRP 78 HZ3 -0.15 -0.03 -0.00 -0.04 7.13 6.90 2b3tA1 TRP 78 HH2 -0.06 -0.01 -0.04 -0.04 7.19 7.03 2b3tA1 SER 79 H -0.07 -0.02 -0.29 -0.55 8.46 7.54 2b3tA1 SER 79 HA -0.05 -0.04 0.14 -0.75 4.49 3.78 2b3tA1 SER 79 HB2 -0.16 0.31 -0.04 -0.04 3.95 4.03 2b3tA1 SER 79 HB3 -0.09 0.01 0.13 -0.04 3.93 3.94 2b3tA1 LEU 80 H 0.10 0.14 -0.81 -0.55 8.37 7.26 2b3tA1 LEU 80 HA 0.05 0.23 0.69 -0.75 4.35 4.57 2b3tA1 LEU 80 HB2 0.20 0.14 0.01 -0.04 1.64 1.95 2b3tA1 LEU 80 HB3 0.14 -0.08 -0.12 -0.04 1.64 1.54 2b3tA1 LEU 80 HG 0.08 0.03 -0.09 -0.04 1.64 1.61 2b3tA1 LEU 80 HD13 0.08 0.04 -0.09 -0.04 0.93 0.92 2b3tA1 LEU 80 HD23 0.16 -0.02 -0.17 -0.04 0.89 0.82 2b3tA1 PRO 81 HA -0.02 -0.00 0.48 -0.51 4.44 4.39 2b3tA1 PRO 81 HB2 -0.13 0.03 -0.08 -0.04 2.28 2.06 2b3tA1 PRO 81 HB3 -0.02 -0.03 -0.03 -0.04 2.02 1.90 2b3tA1 PRO 81 HG2 0.01 0.07 0.14 -0.04 2.03 2.21 2b3tA1 PRO 81 HG3 0.04 0.05 0.04 -0.04 2.03 2.13 2b3tA1 PRO 81 HD2 0.03 0.15 0.18 -0.04 3.68 4.01 2b3tA1 PRO 81 HD3 0.02 0.17 0.12 -0.04 3.65 3.92 2b3tA1 LEU 82 H -0.04 0.85 0.36 -0.55 8.37 9.00 2b3tA1 LEU 82 HA -0.17 0.17 0.89 -0.75 4.35 4.49 2b3tA1 LEU 82 HB2 0.02 0.16 0.10 -0.04 1.64 1.88 2b3tA1 LEU 82 HB3 -0.02 0.01 -0.17 -0.04 1.64 1.43 2b3tA1 LEU 82 HG -0.01 0.05 -0.19 -0.04 1.64 1.46 2b3tA1 LEU 82 HD13 0.05 0.06 -0.36 -0.04 0.93 0.64 2b3tA1 LEU 82 HD23 0.00 -0.05 -0.15 -0.04 0.89 0.65 2b3tA1 PHE 83 H -0.13 0.15 0.17 -0.55 8.34 7.97 2b3tA1 PHE 83 HA -0.06 0.26 0.80 -0.75 4.62 4.88 2b3tA1 PHE 83 HB2 -0.05 -0.07 0.11 -0.04 3.15 3.10 2b3tA1 PHE 83 HB3 -0.06 0.08 0.08 -0.04 3.06 3.12 2b3tA1 PHE 83 HD2 -0.07 0.07 -0.03 -0.04 7.28 7.20 2b3tA1 PHE 83 HE2 -0.15 0.01 -0.04 -0.04 7.38 7.16 2b3tA1 PHE 83 HZ -0.38 -0.01 -0.02 -0.04 7.32 6.87 2b3tA1 VAL 84 H 0.08 0.56 0.11 -0.55 8.24 8.43 2b3tA1 VAL 84 HA 0.01 0.13 0.83 -0.75 4.13 4.34 2b3tA1 VAL 84 HB -0.01 -0.06 -0.11 -0.04 2.12 1.90 2b3tA1 VAL 84 HG13 0.01 0.00 -0.30 -0.04 0.97 0.64 2b3tA1 VAL 84 HG23 -0.01 -0.02 -0.42 -0.04 0.95 0.46 2b3tA1 SER 85 H -0.07 0.24 0.11 -0.55 8.46 8.19 2b3tA1 SER 85 HA -0.32 0.25 0.52 -0.75 4.49 4.19 2b3tA1 SER 85 HB2 -0.12 0.10 0.12 -0.04 3.95 4.01 2b3tA1 SER 85 HB3 -0.09 0.12 -0.31 -0.04 3.93 3.61 2b3tA1 PRO 86 HA 0.16 0.17 0.46 -0.51 4.44 4.72 2b3tA1 PRO 86 HB2 0.14 0.03 0.17 -0.04 2.28 2.57 2b3tA1 PRO 86 HB3 0.41 0.11 0.16 -0.04 2.02 2.66 2b3tA1 PRO 86 HG2 -0.00 -0.01 -0.08 -0.04 2.03 1.90 2b3tA1 PRO 86 HG3 0.04 0.07 0.05 -0.04 2.03 2.16 2b3tA1 PRO 86 HD2 -0.15 0.10 0.18 -0.04 3.68 3.77 2b3tA1 PRO 86 HD3 -0.39 0.18 0.16 -0.04 3.65 3.56 2b3tA1 ALA 87 H -0.05 0.01 -1.18 -0.55 8.40 6.63 2b3tA1 ALA 87 HA -0.01 0.08 0.51 -0.75 4.34 4.17 2b3tA1 ALA 87 HB3 -0.03 -0.02 -0.12 -0.04 1.41 1.20 2b3tA1 THR 88 H -0.00 0.52 -0.04 -0.55 8.28 8.21 2b3tA1 THR 88 HA -0.01 0.08 0.51 -0.75 4.39 4.21 2b3tA1 THR 88 HB -0.03 0.01 -0.27 -0.04 4.32 3.99 2b3tA1 THR 88 HG23 -0.02 0.06 -0.15 -0.04 1.22 1.07 2b3tA1 LEU 89 H -0.02 0.06 0.11 -0.55 8.37 7.97 2b3tA1 LEU 89 HA 0.02 0.18 0.62 -0.75 4.35 4.42 2b3tA1 LEU 89 HB2 -0.03 0.06 -0.01 -0.04 1.64 1.61 2b3tA1 LEU 89 HB3 -0.05 -0.05 -0.01 -0.04 1.64 1.50 2b3tA1 LEU 89 HG -0.02 -0.02 -0.12 -0.04 1.64 1.44 2b3tA1 LEU 89 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.81 2b3tA1 LEU 89 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.63 2b3tA1 ILE 90 H 0.03 0.15 0.03 -0.55 8.25 7.91 2b3tA1 ILE 90 HA 0.02 0.18 0.55 -0.75 4.18 4.17 2b3tA1 ILE 90 HB 0.04 -0.07 0.10 -0.04 1.89 1.92 2b3tA1 ILE 90 HG12 0.15 0.07 -0.22 -0.04 1.49 1.44 2b3tA1 ILE 90 HG13 0.16 0.01 -0.14 -0.04 1.21 1.19 2b3tA1 ILE 90 HG23 0.04 0.02 -0.18 -0.04 0.93 0.78 2b3tA1 ILE 90 HD13 0.11 -0.02 -0.12 -0.04 0.88 0.81 2b3tA1 PRO 91 HA -0.18 -0.11 0.31 -0.51 4.44 3.95 2b3tA1 PRO 91 HB2 -0.37 0.06 -0.09 -0.04 2.28 1.84 2b3tA1 PRO 91 HB3 -0.44 -0.09 0.06 -0.04 2.02 1.52 2b3tA1 PRO 91 HG2 -0.01 0.05 -0.10 -0.04 2.03 1.93 2b3tA1 PRO 91 HG3 -0.08 0.10 -0.07 -0.04 2.03 1.94 2b3tA1 PRO 91 HD2 -0.02 0.09 0.14 -0.04 3.68 3.85 2b3tA1 PRO 91 HD3 -0.08 0.15 0.18 -0.04 3.65 3.85 2b3tA1 ARG 92 H -0.04 0.02 0.15 -0.55 8.46 8.04 2b3tA1 ARG 92 HA 0.07 0.27 0.71 -0.75 4.34 4.65 2b3tA1 ARG 92 HB2 0.07 -0.20 0.07 -0.04 1.90 1.80 2b3tA1 ARG 92 HB3 0.06 -0.01 0.16 -0.04 1.80 1.96 2b3tA1 ARG 92 HG2 -0.00 0.02 0.06 -0.04 1.67 1.70 2b3tA1 ARG 92 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 2b3tA1 ARG 92 HD2 0.02 -0.05 0.06 -0.04 3.22 3.21 2b3tA1 ARG 92 HD3 0.02 0.27 -0.02 -0.04 3.22 3.45 2b3tA1 PRO 93 HA 0.22 0.15 0.53 -0.51 4.44 4.83 2b3tA1 PRO 93 HB2 0.10 -0.02 0.10 -0.04 2.28 2.41 2b3tA1 PRO 93 HB3 0.11 0.08 0.10 -0.04 2.02 2.27 2b3tA1 PRO 93 HG2 0.07 0.07 0.10 -0.04 2.03 2.23 2b3tA1 PRO 93 HG3 0.11 0.13 0.08 -0.04 2.03 2.31 2b3tA1 PRO 93 HD2 0.07 0.06 0.25 -0.04 3.68 4.02 2b3tA1 PRO 93 HD3 0.09 0.26 0.27 -0.04 3.65 4.22 2b3tA1 ASP 94 H 0.10 0.19 -0.06 -0.55 8.40 8.08 2b3tA1 ASP 94 HA 0.06 0.05 0.45 -0.75 4.63 4.44 2b3tA1 ASP 94 HB2 0.06 0.06 0.01 -0.04 2.71 2.80 2b3tA1 ASP 94 HB3 0.02 0.01 0.05 -0.04 2.70 2.73 2b3tA1 THR 95 H 0.16 0.15 -0.45 -0.55 8.28 7.59 2b3tA1 THR 95 HA 0.10 0.07 0.40 -0.75 4.39 4.19 2b3tA1 THR 95 HB 0.18 0.16 -0.04 -0.04 4.32 4.57 2b3tA1 THR 95 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 2b3tA1 GLU 96 H 0.33 0.37 -0.47 -0.55 8.60 8.28 2b3tA1 GLU 96 HA 0.07 0.04 0.34 -0.75 4.29 3.98 2b3tA1 GLU 96 HB2 0.19 0.41 0.19 -0.04 2.09 2.85 2b3tA1 GLU 96 HB3 0.37 0.00 -0.03 -0.04 1.99 2.29 2b3tA1 GLU 96 HG2 -0.42 0.00 0.03 -0.04 2.34 1.91 2b3tA1 GLU 96 HG3 -0.18 0.04 0.05 -0.04 2.34 2.21 2b3tA1 CYS 97 H 0.09 0.33 -0.52 -0.55 8.50 7.85 2b3tA1 CYS 97 HA 0.02 0.07 0.41 -0.75 4.58 4.33 2b3tA1 CYS 97 HB2 -0.10 -0.11 0.13 -0.04 2.97 2.84 2b3tA1 CYS 97 HB3 -0.03 0.19 0.12 -0.04 2.97 3.21 2b3tA1 LEU 98 H 0.02 0.19 -0.18 -0.55 8.37 7.86 2b3tA1 LEU 98 HA -0.04 0.02 0.22 -0.75 4.35 3.80 2b3tA1 LEU 98 HB2 0.01 -0.05 0.05 -0.04 1.64 1.60 2b3tA1 LEU 98 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 2b3tA1 LEU 98 HG -0.02 0.02 -0.23 -0.04 1.64 1.38 2b3tA1 LEU 98 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.71 2b3tA1 LEU 98 HD23 -0.04 0.01 -0.32 -0.04 0.89 0.49 2b3tA1 VAL 99 H -0.04 0.30 -0.29 -0.55 8.24 7.65 2b3tA1 VAL 99 HA -0.19 0.00 0.20 -0.75 4.13 3.39 2b3tA1 VAL 99 HB -0.53 0.16 0.06 -0.04 2.12 1.77 2b3tA1 VAL 99 HG13 -1.14 0.01 -0.22 -0.04 0.97 -0.42 2b3tA1 VAL 99 HG23 -0.14 -0.00 -0.03 -0.04 0.95 0.74 2b3tA1 GLU 100 H -0.04 0.37 -0.25 -0.55 8.60 8.13 2b3tA1 GLU 100 HA 0.10 0.04 0.38 -0.75 4.29 4.05 2b3tA1 GLU 100 HB2 0.04 0.01 0.18 -0.04 2.09 2.28 2b3tA1 GLU 100 HB3 0.12 -0.03 0.04 -0.04 1.99 2.07 2b3tA1 GLU 100 HG2 0.68 -0.02 0.02 -0.04 2.34 2.97 2b3tA1 GLU 100 HG3 0.24 0.33 0.09 -0.04 2.34 2.96 2b3tA1 GLN 101 H -0.04 0.57 0.00 -0.55 8.47 8.46 2b3tA1 GLN 101 HA -0.04 -0.00 0.34 -0.75 4.36 3.90 2b3tA1 GLN 101 HB2 -0.05 0.10 0.05 -0.04 2.15 2.20 2b3tA1 GLN 101 HB3 -0.06 -0.02 -0.02 -0.04 2.02 1.88 2b3tA1 GLN 101 HG2 -0.05 0.05 -0.02 -0.04 2.40 2.34 2b3tA1 GLN 101 HG3 -0.05 -0.09 -0.04 -0.04 2.39 2.17 2b3tA1 GLN 101 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.89 2b3tA1 GLN 101 HE22 -0.05 -0.02 -0.03 -0.04 7.69 7.55 2b3tA1 ALA 102 H -0.08 0.49 -0.37 -0.55 8.40 7.89 2b3tA1 ALA 102 HA -0.12 0.02 0.42 -0.75 4.34 3.91 2b3tA1 ALA 102 HB3 -0.09 -0.01 -0.08 -0.04 1.41 1.19 2b3tA1 LEU 103 H -0.08 0.50 -0.22 -0.55 8.37 8.03 2b3tA1 LEU 103 HA -0.07 0.04 0.40 -0.75 4.35 3.97 2b3tA1 LEU 103 HB2 0.00 0.12 0.15 -0.04 1.64 1.88 2b3tA1 LEU 103 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 2b3tA1 LEU 103 HG -0.15 0.10 -0.05 -0.04 1.64 1.49 2b3tA1 LEU 103 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.96 2b3tA1 LEU 103 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 2b3tA1 ALA 104 H -0.06 0.22 -0.30 -0.55 8.40 7.70 2b3tA1 ALA 104 HA -0.03 0.07 0.44 -0.75 4.34 4.05 2b3tA1 ALA 104 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.37 2b3tA1 ARG 105 H -0.20 0.20 -0.05 -0.55 8.46 7.86 2b3tA1 ARG 105 HA -0.33 -0.02 0.25 -0.75 4.34 3.49 2b3tA1 ARG 105 HB2 -0.45 0.01 0.05 -0.04 1.90 1.47 2b3tA1 ARG 105 HB3 -1.13 -0.01 -0.10 -0.04 1.80 0.52 2b3tA1 ARG 105 HG2 -1.28 -0.02 -0.03 -0.04 1.67 0.30 2b3tA1 ARG 105 HG3 -1.01 -0.00 0.01 -0.04 1.67 0.63 2b3tA1 ARG 105 HD2 -0.24 -0.10 0.10 -0.04 3.22 2.95 2b3tA1 ARG 105 HD3 -0.24 0.09 0.02 -0.04 3.22 3.04 2b3tA1 LEU 106 H -0.13 0.22 -0.53 -0.55 8.37 7.38 2b3tA1 LEU 106 HA -0.03 -0.07 0.24 -0.75 4.35 3.74 2b3tA1 LEU 106 HB2 -0.06 0.10 -0.01 -0.04 1.64 1.63 2b3tA1 LEU 106 HB3 -0.02 0.04 -0.16 -0.04 1.64 1.45 2b3tA1 LEU 106 HG 0.00 0.04 -0.09 -0.04 1.64 1.55 2b3tA1 LEU 106 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.77 2b3tA1 LEU 106 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.69 2b3tA1 PRO 107 HA 0.03 0.01 0.52 -0.51 4.44 4.50 2b3tA1 PRO 107 HB2 0.04 -0.06 0.06 -0.04 2.28 2.27 2b3tA1 PRO 107 HB3 0.06 0.03 0.14 -0.04 2.02 2.21 2b3tA1 PRO 107 HG2 0.04 0.16 0.08 -0.04 2.03 2.27 2b3tA1 PRO 107 HG3 0.06 -0.05 0.07 -0.04 2.03 2.07 2b3tA1 PRO 107 HD2 0.03 0.00 0.12 -0.04 3.68 3.79 2b3tA1 PRO 107 HD3 0.06 0.14 0.11 -0.04 3.65 3.92 2b3tA1 GLU 108 H 0.02 0.10 0.18 -0.55 8.60 8.36 2b3tA1 GLU 108 HA 0.01 0.12 0.27 -0.75 4.29 3.94 2b3tA1 GLU 108 HB2 0.02 0.03 0.15 -0.04 2.09 2.24 2b3tA1 GLU 108 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 2b3tA1 GLU 108 HG2 0.02 -0.00 0.07 -0.04 2.34 2.38 2b3tA1 GLU 108 HG3 0.01 0.03 0.09 -0.04 2.34 2.44 2b3tA1 GLN 109 H 0.03 -0.04 -0.75 -0.55 8.47 7.16 2b3tA1 GLN 109 HA 0.02 0.15 0.82 -0.75 4.36 4.59 2b3tA1 GLN 109 HB2 0.02 0.07 -0.00 -0.04 2.15 2.20 2b3tA1 GLN 109 HB3 0.02 -0.07 -0.01 -0.04 2.02 1.92 2b3tA1 GLN 109 HG2 0.03 -0.14 -0.01 -0.04 2.40 2.24 2b3tA1 GLN 109 HG3 0.03 0.09 -0.03 -0.04 2.39 2.43 2b3tA1 GLN 109 HE21 0.03 -0.04 0.01 -0.04 6.97 6.92 2b3tA1 GLN 109 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 2b3tA1 PRO 110 HA 0.03 0.00 0.33 -0.51 4.44 4.29 2b3tA1 PRO 110 HB2 0.02 -0.10 0.12 -0.04 2.28 2.29 2b3tA1 PRO 110 HB3 0.02 0.41 0.22 -0.04 2.02 2.63 2b3tA1 PRO 110 HG2 0.02 -0.04 0.13 -0.04 2.03 2.09 2b3tA1 PRO 110 HG3 0.02 0.03 0.12 -0.04 2.03 2.16 2b3tA1 PRO 110 HD2 0.02 0.01 0.22 -0.04 3.68 3.88 2b3tA1 PRO 110 HD3 0.02 0.23 0.29 -0.04 3.65 4.15 2b3tA1 CYS 111 H 0.04 0.20 0.26 -0.55 8.50 8.45 2b3tA1 CYS 111 HA 0.04 0.09 0.69 -0.75 4.58 4.65 2b3tA1 CYS 111 HB2 0.06 -0.21 0.24 -0.04 2.97 3.02 2b3tA1 CYS 111 HB3 0.04 0.18 -0.06 -0.04 2.97 3.09 2b3tA1 ARG 112 H 0.08 0.12 0.28 -0.55 8.46 8.39 2b3tA1 ARG 112 HA 0.12 0.34 1.13 -0.75 4.34 5.17 2b3tA1 ARG 112 HB2 0.22 0.13 0.09 -0.04 1.90 2.30 2b3tA1 ARG 112 HB3 0.09 -0.03 0.08 -0.04 1.80 1.89 2b3tA1 ARG 112 HG2 0.07 -0.14 0.32 -0.04 1.67 1.88 2b3tA1 ARG 112 HG3 0.16 -0.05 -0.06 -0.04 1.67 1.68 2b3tA1 ARG 112 HD2 -0.03 -0.03 0.08 -0.04 3.22 3.20 2b3tA1 ARG 112 HD3 -0.19 0.21 0.06 -0.04 3.22 3.26 2b3tA1 ILE 113 H 0.12 0.57 0.31 -0.55 8.25 8.71 2b3tA1 ILE 113 HA 0.11 0.23 1.09 -0.75 4.18 4.85 2b3tA1 ILE 113 HB 0.01 -0.05 -0.01 -0.04 1.89 1.79 2b3tA1 ILE 113 HG12 0.04 0.00 -0.10 -0.04 1.49 1.39 2b3tA1 ILE 113 HG13 0.05 -0.03 -0.41 -0.04 1.21 0.78 2b3tA1 ILE 113 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.73 2b3tA1 ILE 113 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.69 2b3tA1 LEU 114 H -0.19 0.51 0.40 -0.55 8.37 8.54 2b3tA1 LEU 114 HA -0.42 0.25 1.07 -0.75 4.35 4.50 2b3tA1 LEU 114 HB2 -2.41 0.04 -0.03 -0.04 1.64 -0.80 2b3tA1 LEU 114 HB3 -0.69 -0.00 0.14 -0.04 1.64 1.05 2b3tA1 LEU 114 HG -0.41 -0.10 -0.33 -0.04 1.64 0.76 2b3tA1 LEU 114 HD13 -0.38 0.06 0.07 -0.04 0.93 0.64 2b3tA1 LEU 114 HD23 -0.57 0.01 -0.09 -0.04 0.89 0.19 2b3tA1 ASP 115 H -0.19 0.71 0.29 -0.55 8.40 8.66 2b3tA1 ASP 115 HA -0.10 0.39 0.98 -0.75 4.63 5.14 2b3tA1 ASP 115 HB2 -0.08 0.03 -0.18 -0.04 2.71 2.44 2b3tA1 ASP 115 HB3 -0.07 -0.09 0.08 -0.04 2.70 2.58 2b3tA1 LEU 116 H -0.08 0.58 0.22 -0.55 8.37 8.54 2b3tA1 LEU 116 HA 0.06 0.03 0.69 -0.75 4.35 4.37 2b3tA1 LEU 116 HB2 -0.08 0.01 0.07 -0.04 1.64 1.60 2b3tA1 LEU 116 HB3 0.23 -0.07 -0.00 -0.04 1.64 1.76 2b3tA1 LEU 116 HG -0.25 0.02 -0.12 -0.04 1.64 1.25 2b3tA1 LEU 116 HD13 -0.28 0.01 -0.14 -0.04 0.93 0.48 2b3tA1 LEU 116 HD23 -0.43 -0.04 -0.05 -0.04 0.89 0.33 2b3tA1 GLY 117 H 0.17 0.16 0.21 -0.55 8.43 8.43 2b3tA1 GLY 117 HA2 0.01 -0.10 0.47 -0.51 4.01 3.88 2b3tA1 GLY 117 HA3 0.21 0.08 0.41 -0.51 4.01 4.19 2b3tA1 THR 118 H -0.00 0.48 0.00 -0.55 8.28 8.21 2b3tA1 THR 118 HA -0.03 0.02 0.15 -0.75 4.39 3.78 2b3tA1 THR 118 HB -0.03 0.08 0.02 -0.04 4.32 4.34 2b3tA1 THR 118 HG23 -0.03 0.08 -0.27 -0.04 1.22 0.96 2b3tA1 GLY 119 H -0.03 0.05 -0.33 -0.55 8.43 7.57 2b3tA1 GLY 119 HA2 -0.04 -0.01 0.23 -0.51 4.01 3.68 2b3tA1 GLY 119 HA3 -0.05 0.05 0.49 -0.51 4.01 4.00 2b3tA1 THR 120 H -0.06 0.16 0.23 -0.55 8.28 8.06 2b3tA1 THR 120 HA -0.02 0.10 0.38 -0.75 4.39 4.11 2b3tA1 THR 120 HB -0.02 0.20 0.04 -0.04 4.32 4.50 2b3tA1 THR 120 HG23 -0.04 -0.03 0.12 -0.04 1.22 1.23 2b3tA1 GLY 121 H -0.07 0.19 -0.29 -0.55 8.43 7.72 2b3tA1 GLY 121 HA2 -0.04 -0.06 0.01 -0.51 4.01 3.41 2b3tA1 GLY 121 HA3 -0.02 0.31 0.67 -0.51 4.01 4.47 2b3tA1 ALA 122 H -0.13 -0.03 -0.02 -0.55 8.40 7.68 2b3tA1 ALA 122 HA -0.04 0.16 0.19 -0.75 4.34 3.89 2b3tA1 ALA 122 HB3 -0.79 -0.00 0.08 -0.04 1.41 0.66 2b3tA1 ILE 123 H -0.15 0.10 -0.04 -0.55 8.25 7.61 2b3tA1 ILE 123 HA 0.11 0.05 0.26 -0.75 4.18 3.84 2b3tA1 ILE 123 HB -0.05 -0.04 0.01 -0.04 1.89 1.77 2b3tA1 ILE 123 HG12 -0.02 0.02 -0.07 -0.04 1.49 1.38 2b3tA1 ILE 123 HG13 0.04 0.02 -0.03 -0.04 1.21 1.20 2b3tA1 ILE 123 HG23 -0.07 0.03 -0.31 -0.04 0.93 0.54 2b3tA1 ILE 123 HD13 -0.10 -0.02 -0.00 -0.04 0.88 0.72 2b3tA1 ALA 124 H -0.05 0.03 -0.30 -0.55 8.40 7.54 2b3tA1 ALA 124 HA -0.06 0.03 0.23 -0.75 4.34 3.79 2b3tA1 ALA 124 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.28 2b3tA1 LEU 125 H -0.01 0.68 -0.18 -0.55 8.37 8.31 2b3tA1 LEU 125 HA -0.01 0.01 0.26 -0.75 4.35 3.86 2b3tA1 LEU 125 HB2 0.04 0.23 0.02 -0.04 1.64 1.89 2b3tA1 LEU 125 HB3 0.06 0.00 -0.19 -0.04 1.64 1.47 2b3tA1 LEU 125 HG 0.02 0.02 -0.13 -0.04 1.64 1.51 2b3tA1 LEU 125 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2b3tA1 LEU 125 HD23 0.02 -0.04 -0.27 -0.04 0.89 0.56 2b3tA1 ALA 126 H 0.03 0.50 -0.07 -0.55 8.40 8.31 2b3tA1 ALA 126 HA 0.00 0.07 0.35 -0.75 4.34 4.00 2b3tA1 ALA 126 HB3 -0.56 -0.01 0.01 -0.04 1.41 0.81 2b3tA1 LEU 127 H -0.14 0.51 -0.31 -0.55 8.37 7.88 2b3tA1 LEU 127 HA -0.16 0.03 0.45 -0.75 4.35 3.91 2b3tA1 LEU 127 HB2 -0.10 0.13 0.08 -0.04 1.64 1.71 2b3tA1 LEU 127 HB3 -0.07 0.03 -0.12 -0.04 1.64 1.45 2b3tA1 LEU 127 HG -0.11 0.05 -0.11 -0.04 1.64 1.44 2b3tA1 LEU 127 HD13 -0.26 0.01 -0.11 -0.04 0.93 0.52 2b3tA1 LEU 127 HD23 -0.08 -0.03 -0.18 -0.04 0.89 0.55 2b3tA1 ALA 128 H -0.05 0.63 0.05 -0.55 8.40 8.48 2b3tA1 ALA 128 HA -0.02 0.15 0.26 -0.75 4.34 3.98 2b3tA1 ALA 128 HB3 -0.04 -0.03 -0.06 -0.04 1.41 1.25 2b3tA1 SER 129 H -0.02 0.11 -1.17 -0.55 8.46 6.83 2b3tA1 SER 129 HA 0.02 0.02 0.51 -0.75 4.49 4.29 2b3tA1 SER 129 HB2 0.05 0.10 0.02 -0.04 3.95 4.07 2b3tA1 SER 129 HB3 0.08 0.20 0.18 -0.04 3.93 4.35 2b3tA1 GLU 130 H 0.02 0.42 0.17 -0.55 8.60 8.66 2b3tA1 GLU 130 HA 0.08 -0.03 0.40 -0.75 4.29 3.99 2b3tA1 GLU 130 HB2 -0.00 0.02 0.18 -0.04 2.09 2.25 2b3tA1 GLU 130 HB3 0.07 -0.05 0.04 -0.04 1.99 2.01 2b3tA1 GLU 130 HG2 0.14 0.25 0.15 -0.04 2.34 2.84 2b3tA1 GLU 130 HG3 0.22 -0.10 0.01 -0.04 2.34 2.44 2b3tA1 ARG 131 H -0.00 0.81 -0.13 -0.55 8.46 8.58 2b3tA1 ARG 131 HA 0.01 0.19 0.92 -0.75 4.34 4.71 2b3tA1 ARG 131 HB2 -0.01 0.00 0.06 -0.04 1.90 1.92 2b3tA1 ARG 131 HB3 0.01 -0.09 0.05 -0.04 1.80 1.72 2b3tA1 ARG 131 HG2 -0.01 -0.06 -0.18 -0.04 1.67 1.39 2b3tA1 ARG 131 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.52 2b3tA1 ARG 131 HD2 0.01 0.13 -0.13 -0.04 3.22 3.20 2b3tA1 ARG 131 HD3 0.01 0.03 -0.12 -0.04 3.22 3.09 2b3tA1 PRO 132 HA 0.01 0.17 0.46 -0.51 4.44 4.57 2b3tA1 PRO 132 HB2 0.01 -0.07 0.11 -0.04 2.28 2.29 2b3tA1 PRO 132 HB3 0.01 0.10 0.16 -0.04 2.02 2.24 2b3tA1 PRO 132 HG2 0.02 -0.06 -0.01 -0.04 2.03 1.93 2b3tA1 PRO 132 HG3 0.02 0.00 0.06 -0.04 2.03 2.07 2b3tA1 PRO 132 HD2 0.02 0.15 0.21 -0.04 3.68 4.02 2b3tA1 PRO 132 HD3 0.02 0.47 -0.29 -0.04 3.65 3.81 2b3tA1 ASP 133 H 0.02 0.04 -0.87 -0.55 8.40 7.04 2b3tA1 ASP 133 HA 0.02 0.11 0.67 -0.75 4.63 4.67 2b3tA1 ASP 133 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 2b3tA1 ASP 133 HB3 0.02 -0.02 0.01 -0.04 2.70 2.67 2b3tA1 CYS 134 H 0.02 0.64 -0.02 -0.55 8.50 8.59 2b3tA1 CYS 134 HA 0.04 0.14 1.13 -0.75 4.58 5.13 2b3tA1 CYS 134 HB2 0.02 0.08 0.08 -0.04 2.97 3.10 2b3tA1 CYS 134 HB3 0.04 0.05 0.03 -0.04 2.97 3.05 2b3tA1 GLU 135 H 0.07 0.28 0.19 -0.55 8.60 8.59 2b3tA1 GLU 135 HA 0.07 0.28 0.85 -0.75 4.29 4.73 2b3tA1 GLU 135 HB2 0.11 -0.08 0.14 -0.04 2.09 2.22 2b3tA1 GLU 135 HB3 0.19 0.02 -0.04 -0.04 1.99 2.11 2b3tA1 GLU 135 HG2 0.08 0.01 -0.10 -0.04 2.34 2.28 2b3tA1 GLU 135 HG3 0.11 -0.04 -0.05 -0.04 2.34 2.31 2b3tA1 ILE 136 H 0.01 0.56 0.32 -0.55 8.25 8.59 2b3tA1 ILE 136 HA 0.04 0.10 0.86 -0.75 4.18 4.42 2b3tA1 ILE 136 HB -0.03 -0.14 -0.05 -0.04 1.89 1.62 2b3tA1 ILE 136 HG12 -0.02 0.42 0.30 -0.04 1.49 2.14 2b3tA1 ILE 136 HG13 -0.03 -0.06 0.05 -0.04 1.21 1.12 2b3tA1 ILE 136 HG23 -0.04 -0.04 -0.11 -0.04 0.93 0.70 2b3tA1 ILE 136 HD13 -0.01 -0.01 -0.25 -0.04 0.88 0.58 2b3tA1 ILE 137 H -0.03 0.43 0.24 -0.55 8.25 8.34 2b3tA1 ILE 137 HA 0.07 0.17 0.95 -0.75 4.18 4.61 2b3tA1 ILE 137 HB 0.07 0.00 0.11 -0.04 1.89 2.03 2b3tA1 ILE 137 HG12 0.23 0.08 0.02 -0.04 1.49 1.78 2b3tA1 ILE 137 HG13 0.21 0.02 -0.64 -0.04 1.21 0.76 2b3tA1 ILE 137 HG23 0.07 -0.00 -0.20 -0.04 0.93 0.76 2b3tA1 ILE 137 HD13 0.19 -0.02 -0.13 -0.04 0.88 0.88 2b3tA1 ALA 138 H 0.00 0.38 0.12 -0.55 8.40 8.36 2b3tA1 ALA 138 HA -0.06 0.19 1.00 -0.75 4.34 4.72 2b3tA1 ALA 138 HB3 -0.03 -0.03 -0.00 -0.04 1.41 1.31 2b3tA1 VAL 139 H -0.05 0.54 0.41 -0.55 8.24 8.59 2b3tA1 VAL 139 HA -0.02 0.35 1.07 -0.75 4.13 4.78 2b3tA1 VAL 139 HB -0.03 -0.29 -0.06 -0.04 2.12 1.70 2b3tA1 VAL 139 HG13 -0.03 0.04 -0.27 -0.04 0.97 0.67 2b3tA1 VAL 139 HG23 -0.04 0.03 -0.10 -0.04 0.95 0.81 2b3tA1 ASP 140 H -0.05 0.49 0.39 -0.55 8.40 8.68 2b3tA1 ASP 140 HA -0.11 -0.04 0.72 -0.75 4.63 4.45 2b3tA1 ASP 140 HB2 -0.04 0.04 -0.34 -0.04 2.71 2.32 2b3tA1 ASP 140 HB3 -0.06 0.12 -0.08 -0.04 2.70 2.64 2b3tA1 ARG 141 H -0.21 0.04 0.20 -0.55 8.46 7.94 2b3tA1 ARG 141 HA -0.16 0.24 0.51 -0.75 4.34 4.17 2b3tA1 ARG 141 HB2 -0.39 -0.02 0.15 -0.04 1.90 1.60 2b3tA1 ARG 141 HB3 -0.29 -0.06 0.22 -0.04 1.80 1.63 2b3tA1 ARG 141 HG2 -0.14 0.01 -0.32 -0.04 1.67 1.17 2b3tA1 ARG 141 HG3 -0.17 0.02 -0.03 -0.04 1.67 1.44 2b3tA1 ARG 141 HD2 -0.29 -0.02 0.03 -0.04 3.22 2.89 2b3tA1 ARG 141 HD3 -0.26 0.02 0.06 -0.04 3.22 3.00 2b3tA1 MET 142 H -0.11 0.01 0.09 -0.55 8.47 7.92 2b3tA1 MET 142 HA -0.07 0.21 0.60 -0.75 4.52 4.51 2b3tA1 MET 142 HB2 -0.06 -0.07 0.17 -0.04 2.15 2.15 2b3tA1 MET 142 HB3 -0.05 -0.00 0.11 -0.04 2.03 2.05 2b3tA1 MET 142 HG2 -0.08 -0.04 0.09 -0.04 2.63 2.56 2b3tA1 MET 142 HG3 -0.05 0.09 0.08 -0.04 2.56 2.64 2b3tA1 MET 142 HE3 -0.04 0.01 0.06 -0.04 2.10 2.09 2b3tA1 PRO 143 HA -0.03 0.13 0.39 -0.51 4.44 4.42 2b3tA1 PRO 143 HB2 -0.02 0.06 0.03 -0.04 2.28 2.30 2b3tA1 PRO 143 HB3 -0.03 0.11 0.13 -0.04 2.02 2.19 2b3tA1 PRO 143 HG2 -0.03 -0.00 0.04 -0.04 2.03 2.01 2b3tA1 PRO 143 HG3 -0.03 0.10 0.09 -0.04 2.03 2.15 2b3tA1 PRO 143 HD2 -0.04 0.03 0.24 -0.04 3.68 3.87 2b3tA1 PRO 143 HD3 -0.04 0.27 0.30 -0.04 3.65 4.13 2b3tA1 ASP 144 H -0.03 0.13 -0.21 -0.55 8.40 7.74 2b3tA1 ASP 144 HA -0.02 0.16 0.50 -0.75 4.63 4.51 2b3tA1 ASP 144 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.68 2b3tA1 ASP 144 HB3 -0.02 0.03 -0.09 -0.04 2.70 2.57 2b3tA1 ALA 145 H -0.03 0.13 -0.32 -0.55 8.40 7.64 2b3tA1 ALA 145 HA -0.02 0.07 0.30 -0.75 4.34 3.92 2b3tA1 ALA 145 HB3 -0.04 0.05 0.02 -0.04 1.41 1.39 2b3tA1 VAL 146 H -0.03 0.26 -0.35 -0.55 8.24 7.58 2b3tA1 VAL 146 HA -0.02 0.04 0.25 -0.75 4.13 3.65 2b3tA1 VAL 146 HB -0.02 0.20 0.03 -0.04 2.12 2.29 2b3tA1 VAL 146 HG13 -0.00 -0.00 -0.25 -0.04 0.97 0.67 2b3tA1 VAL 146 HG23 -0.03 0.05 -0.07 -0.04 0.95 0.86 2b3tA1 SER 147 H -0.01 0.23 -0.43 -0.55 8.46 7.70 2b3tA1 SER 147 HA 0.00 0.05 0.40 -0.75 4.49 4.19 2b3tA1 SER 147 HB2 -0.01 0.08 0.10 -0.04 3.95 4.08 2b3tA1 SER 147 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.88 2b3tA1 LEU 148 H -0.01 0.52 -0.04 -0.55 8.37 8.29 2b3tA1 LEU 148 HA 0.03 0.01 0.39 -0.75 4.35 4.03 2b3tA1 LEU 148 HB2 -0.01 0.02 0.12 -0.04 1.64 1.73 2b3tA1 LEU 148 HB3 0.01 0.08 -0.05 -0.04 1.64 1.64 2b3tA1 LEU 148 HG -0.01 -0.04 -0.07 -0.04 1.64 1.47 2b3tA1 LEU 148 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 2b3tA1 LEU 148 HD23 0.06 0.04 -0.11 -0.04 0.89 0.84 2b3tA1 ALA 149 H 0.00 0.51 -0.38 -0.55 8.40 7.99 2b3tA1 ALA 149 HA 0.01 0.41 0.38 -0.75 4.34 4.38 2b3tA1 ALA 149 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.35 2b3tA1 GLN 150 H 0.02 0.43 -0.09 -0.55 8.47 8.28 2b3tA1 GLN 150 HA 0.02 0.02 0.48 -0.75 4.36 4.12 2b3tA1 GLN 150 HB2 0.02 0.03 0.13 -0.04 2.15 2.29 2b3tA1 GLN 150 HB3 0.03 -0.03 0.05 -0.04 2.02 2.02 2b3tA1 GLN 150 HG2 0.02 -0.08 0.02 -0.04 2.40 2.31 2b3tA1 GLN 150 HG3 0.01 0.60 0.11 -0.04 2.39 3.07 2b3tA1 GLN 150 HE21 0.01 -0.04 -0.08 -0.04 6.97 6.83 2b3tA1 GLN 150 HE22 0.02 0.06 -0.08 -0.04 7.69 7.65 2b3tA1 ARG 151 H 0.05 0.88 -0.05 -0.55 8.46 8.78 2b3tA1 ARG 151 HA 0.09 -0.03 0.40 -0.75 4.34 4.04 2b3tA1 ARG 151 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 2b3tA1 ARG 151 HB3 0.10 0.16 0.22 -0.04 1.80 2.23 2b3tA1 ARG 151 HG2 0.30 0.01 -0.13 -0.04 1.67 1.81 2b3tA1 ARG 151 HG3 0.13 -0.05 0.04 -0.04 1.67 1.75 2b3tA1 ARG 151 HD2 -0.07 -0.03 -0.01 -0.04 3.22 3.07 2b3tA1 ARG 151 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 2b3tA1 ASN 152 H 0.09 0.63 -0.14 -0.55 8.53 8.57 2b3tA1 ASN 152 HA 0.08 -0.00 0.51 -0.75 4.76 4.59 2b3tA1 ASN 152 HB2 0.03 0.19 0.21 -0.04 2.88 3.27 2b3tA1 ASN 152 HB3 0.01 -0.05 -0.03 -0.04 2.79 2.68 2b3tA1 ASN 152 HD21 0.05 0.03 0.07 -0.04 7.03 7.14 2b3tA1 ASN 152 HD22 0.03 0.31 0.01 -0.04 7.74 8.05 2b3tA1 ALA 153 H 0.04 0.54 -0.08 -0.55 8.40 8.36 2b3tA1 ALA 153 HA 0.02 -0.05 0.31 -0.75 4.34 3.87 2b3tA1 ALA 153 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 2b3tA1 GLN 154 H 0.07 0.51 -0.32 -0.55 8.47 8.19 2b3tA1 GLN 154 HA 0.03 0.02 0.39 -0.75 4.36 4.06 2b3tA1 GLN 154 HB2 0.05 0.02 0.10 -0.04 2.15 2.28 2b3tA1 GLN 154 HB3 0.10 0.04 0.20 -0.04 2.02 2.32 2b3tA1 GLN 154 HG2 0.04 0.00 -0.05 -0.04 2.40 2.34 2b3tA1 GLN 154 HG3 0.04 -0.05 -0.00 -0.04 2.39 2.33 2b3tA1 GLN 154 HE21 0.06 -0.04 -0.04 -0.04 6.97 6.91 2b3tA1 GLN 154 HE22 0.04 0.00 -0.08 -0.04 7.69 7.61 2b3tA1 HIS 155 H 0.20 0.53 0.10 -0.55 8.41 8.70 2b3tA1 HIS 155 HA 0.06 -0.06 0.35 -0.75 4.63 4.22 2b3tA1 HIS 155 HB2 0.22 -0.05 0.18 -0.04 3.26 3.58 2b3tA1 HIS 155 HB3 -0.00 0.09 0.21 -0.04 3.20 3.46 2b3tA1 HIS 155 HD2 0.16 -0.05 0.04 -0.04 6.97 7.09 2b3tA1 HIS 155 HE1 -0.07 -0.05 -0.04 -0.04 7.75 7.54 2b3tA1 LEU 156 H 0.07 0.68 -0.38 -0.55 8.37 8.20 2b3tA1 LEU 156 HA -0.06 0.02 0.54 -0.75 4.35 4.09 2b3tA1 LEU 156 HB2 0.03 0.11 0.00 -0.04 1.64 1.74 2b3tA1 LEU 156 HB3 0.01 -0.09 -0.02 -0.04 1.64 1.50 2b3tA1 LEU 156 HG 0.04 -0.11 -0.14 -0.04 1.64 1.39 2b3tA1 LEU 156 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 2b3tA1 LEU 156 HD23 0.12 0.15 -0.02 -0.04 0.89 1.09 2b3tA1 ALA 157 H -0.01 0.57 -0.12 -0.55 8.40 8.29 2b3tA1 ALA 157 HA -0.01 0.02 0.33 -0.75 4.34 3.92 2b3tA1 ALA 157 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 2b3tA1 ILE 158 H -0.00 0.16 -0.25 -0.55 8.25 7.61 2b3tA1 ILE 158 HA -0.01 0.07 0.54 -0.75 4.18 4.03 2b3tA1 ILE 158 HB -0.01 -0.05 0.05 -0.04 1.89 1.83 2b3tA1 ILE 158 HG12 0.01 0.06 -0.11 -0.04 1.49 1.40 2b3tA1 ILE 158 HG13 0.00 0.06 -0.21 -0.04 1.21 1.02 2b3tA1 ILE 158 HG23 -0.03 -0.01 -0.26 -0.04 0.93 0.60 2b3tA1 ILE 158 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 2b3tA1 LYS 159 H -0.02 0.15 0.21 -0.55 8.42 8.21 2b3tA1 LYS 159 HA -0.05 0.27 1.04 -0.75 4.32 4.83 2b3tA1 LYS 159 HB2 0.00 0.00 0.02 -0.04 1.87 1.86 2b3tA1 LYS 159 HB3 0.01 -0.03 0.11 -0.04 1.79 1.83 2b3tA1 LYS 159 HG2 -0.01 0.07 -0.37 -0.04 1.46 1.11 2b3tA1 LYS 159 HG3 -0.00 0.05 0.09 -0.04 1.46 1.56 2b3tA1 LYS 159 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 2b3tA1 LYS 159 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 2b3tA1 LYS 159 HE2 0.00 0.05 -0.05 -0.04 2.99 2.95 2b3tA1 LYS 159 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.88 2b3tA1 ASN 160 H -0.05 0.11 0.01 -0.55 8.53 8.06 2b3tA1 ASN 160 HA -0.07 0.14 0.67 -0.75 4.76 4.74 2b3tA1 ASN 160 HB2 -0.00 0.10 0.19 -0.04 2.88 3.13 2b3tA1 ASN 160 HB3 -0.00 -0.01 0.12 -0.04 2.79 2.86 2b3tA1 ASN 160 HD21 -0.01 0.18 0.11 -0.04 7.03 7.27 2b3tA1 ASN 160 HD22 -0.00 0.45 0.28 -0.04 7.74 8.43 2b3tA1 ILE 161 H -0.34 0.42 -0.73 -0.55 8.25 7.06 2b3tA1 ILE 161 HA -0.18 0.16 0.73 -0.75 4.18 4.13 2b3tA1 ILE 161 HB -0.08 0.04 -0.21 -0.04 1.89 1.59 2b3tA1 ILE 161 HG12 -0.07 -0.01 -0.37 -0.04 1.49 1.01 2b3tA1 ILE 161 HG13 -0.06 -0.11 -0.13 -0.04 1.21 0.86 2b3tA1 ILE 161 HG23 -0.09 -0.03 -0.26 -0.04 0.93 0.51 2b3tA1 ILE 161 HD13 -0.03 -0.01 -0.25 -0.04 0.88 0.54 2b3tA1 HIS 162 H -0.04 0.22 0.10 -0.55 8.41 8.15 2b3tA1 HIS 162 HA 0.01 0.14 0.84 -0.75 4.63 4.87 2b3tA1 HIS 162 HB2 0.03 -0.02 0.10 -0.04 3.26 3.33 2b3tA1 HIS 162 HB3 0.02 -0.00 -0.02 -0.04 3.20 3.15 2b3tA1 HIS 162 HD2 0.04 0.06 -0.19 -0.04 6.97 6.83 2b3tA1 HIS 162 HE1 0.02 0.00 0.02 -0.04 7.75 7.74 2b3tA1 ILE 163 H 0.07 0.18 0.11 -0.55 8.25 8.06 2b3tA1 ILE 163 HA 0.02 0.36 0.96 -0.75 4.18 4.77 2b3tA1 ILE 163 HB 0.02 -0.01 0.05 -0.04 1.89 1.90 2b3tA1 ILE 163 HG12 0.01 0.01 -0.08 -0.04 1.49 1.39 2b3tA1 ILE 163 HG13 0.01 0.02 -0.27 -0.04 1.21 0.93 2b3tA1 ILE 163 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.86 2b3tA1 ILE 163 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.56 2b3tA1 LEU 164 H 0.01 0.63 0.50 -0.55 8.37 8.96 2b3tA1 LEU 164 HA 0.02 0.21 0.81 -0.75 4.35 4.63 2b3tA1 LEU 164 HB2 0.02 0.04 -0.09 -0.04 1.64 1.57 2b3tA1 LEU 164 HB3 0.01 -0.16 -0.05 -0.04 1.64 1.40 2b3tA1 LEU 164 HG 0.03 0.02 -0.04 -0.04 1.64 1.60 2b3tA1 LEU 164 HD13 0.05 0.06 -0.34 -0.04 0.93 0.66 2b3tA1 LEU 164 HD23 0.05 -0.01 -0.19 -0.04 0.89 0.69 2b3tA1 GLN 165 H -0.00 0.20 0.05 -0.55 8.47 8.17 2b3tA1 GLN 165 HA -0.04 0.21 1.16 -0.75 4.36 4.94 2b3tA1 GLN 165 HB2 -0.02 -0.03 -0.07 -0.04 2.15 2.00 2b3tA1 GLN 165 HB3 -0.02 -0.02 0.19 -0.04 2.02 2.13 2b3tA1 GLN 165 HG2 -0.05 -0.02 0.00 -0.04 2.40 2.29 2b3tA1 GLN 165 HG3 -0.05 0.06 -0.21 -0.04 2.39 2.15 2b3tA1 GLN 165 HE21 -0.03 -0.05 0.05 -0.04 6.97 6.90 2b3tA1 GLN 165 HE22 -0.04 -0.00 0.05 -0.04 7.69 7.65 2b3tA1 SER 166 H -0.03 0.02 -0.09 -0.55 8.46 7.81 2b3tA1 SER 166 HA -0.01 0.29 0.86 -0.75 4.49 4.87 2b3tA1 SER 166 HB2 0.05 -0.33 -0.18 -0.04 3.95 3.46 2b3tA1 SER 166 HB3 0.02 0.10 -0.16 -0.04 3.93 3.86 2b3tA1 ASP 167 H 0.00 0.15 0.01 -0.55 8.40 8.02 2b3tA1 ASP 167 HA -0.31 0.15 0.79 -0.75 4.63 4.51 2b3tA1 ASP 167 HB2 -0.11 0.09 0.07 -0.04 2.71 2.72 2b3tA1 ASP 167 HB3 -0.01 -0.03 0.24 -0.04 2.70 2.86 2b3tA1 TRP 168 H -0.26 0.22 -0.19 -0.55 7.97 7.19 2b3tA1 TRP 168 HA -0.07 0.03 0.29 -0.75 4.62 4.11 2b3tA1 TRP 168 HB2 0.25 0.15 -0.09 -0.04 3.23 3.50 2b3tA1 TRP 168 HB3 0.31 0.10 0.01 -0.04 3.23 3.61 2b3tA1 TRP 168 HD1 0.35 0.04 -0.10 -0.04 7.22 7.47 2b3tA1 TRP 168 HE1 0.13 -0.02 -0.04 -0.04 10.20 10.23 2b3tA1 TRP 168 HE3 -0.09 -0.01 0.05 -0.04 7.59 7.50 2b3tA1 TRP 168 HZ2 0.05 0.00 -0.01 -0.04 7.44 7.43 2b3tA1 TRP 168 HZ3 -0.05 -0.10 -0.22 -0.04 7.13 6.71 2b3tA1 TRP 168 HH2 -0.00 0.05 -0.07 -0.04 7.19 7.14 2b3tA1 PHE 169 H 0.48 0.31 0.28 -0.55 8.34 8.86 2b3tA1 PHE 169 HA 0.15 0.27 0.97 -0.75 4.62 5.25 2b3tA1 PHE 169 HB2 0.12 0.02 -0.05 -0.04 3.15 3.20 2b3tA1 PHE 169 HB3 0.10 0.04 -0.08 -0.04 3.06 3.08 2b3tA1 PHE 169 HD2 0.11 -0.06 -0.19 -0.04 7.28 7.10 2b3tA1 PHE 169 HE2 -0.02 0.03 -0.13 -0.04 7.38 7.21 2b3tA1 PHE 169 HZ -0.05 0.02 -0.16 -0.04 7.32 7.10 2b3tA1 SER 170 H 0.22 0.26 0.08 -0.55 8.46 8.48 2b3tA1 SER 170 HA 0.13 0.12 0.35 -0.75 4.49 4.33 2b3tA1 SER 170 HB2 0.06 0.11 0.02 -0.04 3.95 4.10 2b3tA1 SER 170 HB3 0.08 0.09 0.16 -0.04 3.93 4.22 2b3tA1 ALA 171 H 0.07 -0.08 -0.25 -0.55 8.40 7.60 2b3tA1 ALA 171 HA 0.06 0.15 0.43 -0.75 4.34 4.23 2b3tA1 ALA 171 HB3 0.04 0.00 -0.07 -0.04 1.41 1.34 2b3tA1 LEU 172 H 0.15 0.22 -0.35 -0.55 8.37 7.84 2b3tA1 LEU 172 HA 0.16 0.10 0.37 -0.75 4.35 4.23 2b3tA1 LEU 172 HB2 0.36 0.06 0.06 -0.04 1.64 2.08 2b3tA1 LEU 172 HB3 0.39 0.00 0.08 -0.04 1.64 2.07 2b3tA1 LEU 172 HG 0.03 0.03 -0.04 -0.04 1.64 1.62 2b3tA1 LEU 172 HD13 0.25 0.01 -0.14 -0.04 0.93 1.01 2b3tA1 LEU 172 HD23 0.01 -0.07 -0.14 -0.04 0.89 0.65 2b3tA1 ALA 173 H 0.12 0.29 -0.62 -0.55 8.40 7.65 2b3tA1 ALA 173 HA 0.09 -0.08 0.26 -0.75 4.34 3.86 2b3tA1 ALA 173 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 2b3tA1 GLY 174 H 0.07 0.06 0.26 -0.55 8.43 8.27 2b3tA1 GLY 174 HA2 0.01 -0.04 0.32 -0.51 4.01 3.78 2b3tA1 GLY 174 HA3 0.01 0.16 1.02 -0.51 4.01 4.69 2b3tA1 GLN 175 H 0.05 0.21 0.26 -0.55 8.47 8.44 2b3tA1 GLN 175 HA -0.15 0.19 1.01 -0.75 4.36 4.65 2b3tA1 GLN 175 HB2 -0.11 -0.04 0.01 -0.04 2.15 1.97 2b3tA1 GLN 175 HB3 -0.46 -0.04 0.01 -0.04 2.02 1.49 2b3tA1 GLN 175 HG2 -0.04 0.11 -0.37 -0.04 2.40 2.06 2b3tA1 GLN 175 HG3 0.04 0.11 -0.24 -0.04 2.39 2.26 2b3tA1 GLN 175 HE21 0.01 -0.04 -0.09 -0.04 6.97 6.81 2b3tA1 GLN 175 HE22 0.00 0.03 -0.12 -0.04 7.69 7.56 2b3tA1 GLN 176 H -0.38 0.18 0.11 -0.55 8.47 7.83 2b3tA1 GLN 176 HA -0.17 0.40 0.90 -0.75 4.36 4.74 2b3tA1 GLN 176 HB2 -0.10 -0.09 -0.03 -0.04 2.15 1.88 2b3tA1 GLN 176 HB3 -0.05 -0.01 -0.31 -0.04 2.02 1.61 2b3tA1 GLN 176 HG2 -0.02 0.03 -0.19 -0.04 2.40 2.18 2b3tA1 GLN 176 HG3 -0.06 -0.07 -0.53 -0.04 2.39 1.69 2b3tA1 GLN 176 HE21 -0.00 -0.06 -0.18 -0.04 6.97 6.69 2b3tA1 GLN 176 HE22 -0.01 0.01 -0.40 -0.04 7.69 7.24 2b3tA1 PHE 177 H 0.28 0.47 0.22 -0.55 8.34 8.75 2b3tA1 PHE 177 HA 0.04 0.14 1.00 -0.75 4.62 5.05 2b3tA1 PHE 177 HB2 0.06 -0.00 -0.06 -0.04 3.15 3.10 2b3tA1 PHE 177 HB3 0.04 0.24 -0.08 -0.04 3.06 3.22 2b3tA1 PHE 177 HD2 0.07 0.11 -0.20 -0.04 7.28 7.22 2b3tA1 PHE 177 HE2 0.11 0.04 -0.14 -0.04 7.38 7.34 2b3tA1 PHE 177 HZ 0.06 -0.03 -0.11 -0.04 7.32 7.20 2b3tA1 ALA 178 H 0.16 0.36 0.37 -0.55 8.40 8.75 2b3tA1 ALA 178 HA 0.10 0.01 0.48 -0.75 4.34 4.17 2b3tA1 ALA 178 HB3 0.09 0.00 0.14 -0.04 1.41 1.60 2b3tA1 MET 179 H 0.15 0.24 0.06 -0.55 8.47 8.37 2b3tA1 MET 179 HA 0.17 0.30 0.85 -0.75 4.52 5.09 2b3tA1 MET 179 HB2 0.09 0.07 -0.16 -0.04 2.15 2.10 2b3tA1 MET 179 HB3 0.05 -0.06 -0.01 -0.04 2.03 1.96 2b3tA1 MET 179 HG2 0.04 -0.08 -0.34 -0.04 2.63 2.21 2b3tA1 MET 179 HG3 0.10 0.01 -0.10 -0.04 2.56 2.53 2b3tA1 MET 179 HE3 -0.16 0.02 -0.13 -0.04 2.10 1.79 2b3tA1 ILE 180 H 0.11 0.63 0.22 -0.55 8.25 8.66 2b3tA1 ILE 180 HA -0.06 0.13 1.12 -0.75 4.18 4.61 2b3tA1 ILE 180 HB 0.09 0.04 0.15 -0.04 1.89 2.13 2b3tA1 ILE 180 HG12 -0.07 -0.06 -0.05 -0.04 1.49 1.27 2b3tA1 ILE 180 HG13 0.18 0.06 -0.35 -0.04 1.21 1.05 2b3tA1 ILE 180 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.60 2b3tA1 ILE 180 HD13 0.31 0.02 -0.15 -0.04 0.88 1.02 2b3tA1 VAL 181 H -0.07 0.60 0.31 -0.55 8.24 8.52 2b3tA1 VAL 181 HA -0.01 0.27 0.98 -0.75 4.13 4.62 2b3tA1 VAL 181 HB -0.05 -0.03 0.03 -0.04 2.12 2.03 2b3tA1 VAL 181 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.76 2b3tA1 VAL 181 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 2b3tA1 SER 182 H -0.01 0.48 0.28 -0.55 8.46 8.66 2b3tA1 SER 182 HA -0.01 0.02 0.44 -0.75 4.49 4.18 2b3tA1 SER 182 HB2 -0.09 0.03 -0.03 -0.04 3.95 3.83 2b3tA1 SER 182 HB3 -0.10 0.01 -0.10 -0.04 3.93 3.70 2b3tA1 ASN 183 H 0.03 0.27 0.05 -0.55 8.53 8.34 2b3tA1 ASN 183 HA 0.11 0.08 0.88 -0.75 4.76 5.08 2b3tA1 ASN 183 HB2 0.05 -0.08 0.09 -0.04 2.88 2.90 2b3tA1 ASN 183 HB3 0.02 0.00 0.22 -0.04 2.79 2.98 2b3tA1 ASN 183 HD21 -0.10 -0.06 -0.16 -0.04 7.03 6.68 2b3tA1 ASN 183 HD22 0.03 0.14 -0.87 -0.04 7.74 6.99 2b3tA1 PRO 184 HA 0.22 0.14 0.62 -0.51 4.44 4.91 2b3tA1 PRO 184 HB2 0.14 0.04 -0.12 -0.04 2.28 2.30 2b3tA1 PRO 184 HB3 0.24 -0.04 -0.02 -0.04 2.02 2.15 2b3tA1 PRO 184 HG2 -0.10 0.02 -0.11 -0.04 2.03 1.80 2b3tA1 PRO 184 HG3 -0.12 -0.01 -0.24 -0.04 2.03 1.62 2b3tA1 PRO 184 HD2 0.17 0.18 0.13 -0.04 3.68 4.12 2b3tA1 PRO 184 HD3 0.06 0.51 -0.16 -0.04 3.65 4.02 2b3tA1 PRO 185 HA -0.15 0.18 0.38 -0.51 4.44 4.34 2b3tA1 PRO 185 HB2 0.08 -0.11 -0.41 -0.04 2.28 1.79 2b3tA1 PRO 185 HB3 -0.00 -0.02 -0.85 -0.04 2.02 1.11 2b3tA1 PRO 185 HG2 0.08 0.11 -0.02 -0.04 2.03 2.16 2b3tA1 PRO 185 HG3 0.03 0.07 -0.02 -0.04 2.03 2.07 2b3tA1 PRO 185 HD2 0.33 -0.02 0.13 -0.04 3.68 4.07 2b3tA1 PRO 185 HD3 0.28 0.09 0.18 -0.04 3.65 4.16 2b3tA1 TYR 186 H -0.38 0.18 0.18 -0.55 8.29 7.72 2b3tA1 TYR 186 HA 0.07 0.22 0.77 -0.75 4.56 4.87 2b3tA1 TYR 186 HB2 0.10 -0.12 0.32 -0.04 3.06 3.31 2b3tA1 TYR 186 HB3 0.08 0.11 -0.05 -0.04 2.98 3.08 2b3tA1 TYR 186 HD2 0.08 0.10 -0.17 -0.04 7.15 7.12 2b3tA1 TYR 186 HE2 0.04 -0.08 -0.18 -0.04 6.85 6.58 2b3tA1 ILE 187 H 0.03 0.41 0.28 -0.55 8.25 8.42 2b3tA1 ILE 187 HA 0.18 0.09 0.93 -0.75 4.18 4.62 2b3tA1 ILE 187 HB 0.03 0.16 -0.04 -0.04 1.89 2.00 2b3tA1 ILE 187 HG12 -0.11 -0.06 0.07 -0.04 1.49 1.35 2b3tA1 ILE 187 HG13 -0.02 0.02 0.04 -0.04 1.21 1.21 2b3tA1 ILE 187 HG23 0.09 0.08 0.01 -0.04 0.93 1.07 2b3tA1 ILE 187 HD13 0.13 -0.01 0.01 -0.04 0.88 0.97 2b3tA1 ASP 188 H 0.12 0.10 0.15 -0.55 8.40 8.22 2b3tA1 ASP 188 HA 0.07 -0.01 0.30 -0.75 4.63 4.24 2b3tA1 ASP 188 HB2 0.08 0.19 -0.08 -0.04 2.71 2.86 2b3tA1 ASP 188 HB3 0.08 -0.03 -0.05 -0.04 2.70 2.66 2b3tA1 GLU 189 H 0.04 0.04 0.18 -0.55 8.60 8.32 2b3tA1 GLU 189 HA 0.03 0.12 0.36 -0.75 4.29 4.04 2b3tA1 GLU 189 HB2 0.02 0.08 0.01 -0.04 2.09 2.16 2b3tA1 GLU 189 HB3 0.02 0.05 0.12 -0.04 1.99 2.14 2b3tA1 GLU 189 HG2 0.03 -0.15 0.17 -0.04 2.34 2.36 2b3tA1 GLU 189 HG3 0.02 0.07 0.05 -0.04 2.34 2.44 2b3tA1 GLN 190 H 0.05 -0.12 -0.76 -0.55 8.47 7.09 2b3tA1 GLN 190 HA 0.04 0.28 0.74 -0.75 4.36 4.66 2b3tA1 GLN 190 HB2 0.03 -0.10 -0.27 -0.04 2.15 1.76 2b3tA1 GLN 190 HB3 0.03 -0.02 0.12 -0.04 2.02 2.10 2b3tA1 GLN 190 HG2 0.02 0.00 -0.01 -0.04 2.40 2.38 2b3tA1 GLN 190 HG3 0.02 0.12 0.02 -0.04 2.39 2.51 2b3tA1 GLN 190 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2b3tA1 GLN 190 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 2b3tA1 ASP 191 H 0.08 0.34 -0.03 -0.55 8.40 8.24 2b3tA1 ASP 191 HA 0.11 0.18 0.69 -0.75 4.63 4.87 2b3tA1 ASP 191 HB2 0.14 -0.09 0.18 -0.04 2.71 2.90 2b3tA1 ASP 191 HB3 0.17 -0.03 0.18 -0.04 2.70 2.98 2b3tA1 PRO 192 HA 0.01 0.14 0.38 -0.51 4.44 4.46 2b3tA1 PRO 192 HB2 -0.08 0.05 0.06 -0.04 2.28 2.27 2b3tA1 PRO 192 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2b3tA1 PRO 192 HG2 -0.07 -0.01 0.05 -0.04 2.03 1.96 2b3tA1 PRO 192 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 2b3tA1 PRO 192 HD2 0.15 0.02 0.27 -0.04 3.68 4.08 2b3tA1 PRO 192 HD3 0.06 0.22 0.22 -0.04 3.65 4.12 2b3tA1 HIS 193 H 0.21 -0.01 -0.50 -0.55 8.41 7.57 2b3tA1 HIS 193 HA 0.03 0.11 0.53 -0.75 4.63 4.55 2b3tA1 HIS 193 HB2 0.07 -0.07 0.07 -0.04 3.26 3.29 2b3tA1 HIS 193 HB3 0.03 0.07 -0.02 -0.04 3.20 3.24 2b3tA1 HIS 193 HD2 -0.02 0.03 0.00 -0.04 6.97 6.94 2b3tA1 HIS 193 HE1 0.35 0.01 0.03 -0.04 7.75 8.09 2b3tA1 LEU 194 H 0.14 0.07 -0.07 -0.55 8.37 7.97 2b3tA1 LEU 194 HA 0.06 0.06 0.24 -0.75 4.35 3.95 2b3tA1 LEU 194 HB2 0.04 0.08 -0.01 -0.04 1.64 1.70 2b3tA1 LEU 194 HB3 0.03 0.06 0.00 -0.04 1.64 1.69 2b3tA1 LEU 194 HG 0.08 -0.16 0.09 -0.04 1.64 1.61 2b3tA1 LEU 194 HD13 0.03 0.04 -0.08 -0.04 0.93 0.88 2b3tA1 LEU 194 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 2b3tA1 GLN 195 H 0.03 -0.04 -1.09 -0.55 8.47 6.82 2b3tA1 GLN 195 HA -0.00 -0.00 0.31 -0.75 4.36 3.92 2b3tA1 GLN 195 HB2 -0.01 0.37 0.18 -0.04 2.15 2.64 2b3tA1 GLN 195 HB3 -0.01 -0.07 -0.02 -0.04 2.02 1.89 2b3tA1 GLN 195 HG2 0.01 -0.08 -0.05 -0.04 2.40 2.25 2b3tA1 GLN 195 HG3 -0.00 -0.07 0.04 -0.04 2.39 2.32 2b3tA1 GLN 195 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 2b3tA1 GLN 195 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.55 2b3tA1 GLN 196 H 0.01 0.23 0.05 -0.55 8.47 8.21 2b3tA1 GLN 196 HA 0.01 0.22 0.90 -0.75 4.36 4.73 2b3tA1 GLN 196 HB2 0.01 -0.10 0.11 -0.04 2.15 2.14 2b3tA1 GLN 196 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 2b3tA1 GLN 196 HG2 -0.04 0.14 0.18 -0.04 2.40 2.64 2b3tA1 GLN 196 HG3 0.00 -0.04 0.04 -0.04 2.39 2.36 2b3tA1 GLN 196 HE21 -0.09 -0.02 -0.02 -0.04 6.97 6.80 2b3tA1 GLN 196 HE22 -0.21 -0.06 -0.06 -0.04 7.69 7.32 2b3tA1 GLY 197 H 0.03 0.13 0.14 -0.55 8.43 8.19 2b3tA1 GLY 197 HA2 0.03 0.03 0.37 -0.51 4.01 3.93 2b3tA1 GLY 197 HA3 0.04 0.04 0.57 -0.51 4.01 4.14 2b3tA1 ASP 198 H 0.02 0.10 0.21 -0.55 8.40 8.18 2b3tA1 ASP 198 HA 0.06 0.32 0.55 -0.75 4.63 4.80 2b3tA1 ASP 198 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 2b3tA1 ASP 198 HB3 -0.08 -0.00 0.15 -0.04 2.70 2.73 2b3tA1 VAL 199 H 0.04 0.02 -0.18 -0.55 8.24 7.57 2b3tA1 VAL 199 HA 0.02 -0.04 0.20 -0.75 4.13 3.57 2b3tA1 VAL 199 HB 0.03 -0.13 0.07 -0.04 2.12 2.05 2b3tA1 VAL 199 HG13 0.05 0.09 -0.28 -0.04 0.97 0.80 2b3tA1 VAL 199 HG23 0.02 -0.02 0.02 -0.04 0.95 0.92 2b3tA1 ARG 200 H 0.10 0.22 -1.23 -0.55 8.46 6.99 2b3tA1 ARG 200 HA -0.04 0.19 0.56 -0.75 4.34 4.30 2b3tA1 ARG 200 HB2 0.05 0.04 0.04 -0.04 1.90 1.98 2b3tA1 ARG 200 HB3 -0.24 -0.07 -0.02 -0.04 1.80 1.43 2b3tA1 ARG 200 HG2 -0.06 -0.04 0.04 -0.04 1.67 1.58 2b3tA1 ARG 200 HG3 -0.01 0.14 -0.27 -0.04 1.67 1.49 2b3tA1 ARG 200 HD2 0.02 -0.04 0.11 -0.04 3.22 3.26 2b3tA1 ARG 200 HD3 0.06 0.50 -0.10 -0.04 3.22 3.64 2b3tA1 PHE 201 H 0.28 0.60 0.11 -0.55 8.34 8.77 2b3tA1 PHE 201 HA -0.03 0.15 0.64 -0.75 4.62 4.63 2b3tA1 PHE 201 HB2 -0.24 0.03 0.11 -0.04 3.15 3.01 2b3tA1 PHE 201 HB3 -0.13 -0.07 0.16 -0.04 3.06 2.97 2b3tA1 PHE 201 HD2 -0.04 0.01 0.01 -0.04 7.28 7.23 2b3tA1 PHE 201 HE2 -0.01 0.03 -0.07 -0.04 7.38 7.28 2b3tA1 PHE 201 HZ -0.01 0.21 -0.10 -0.04 7.32 7.38 2b3tA1 GLU 202 H 0.04 0.21 -0.59 -0.55 8.60 7.72 2b3tA1 GLU 202 HA 0.11 0.20 0.81 -0.75 4.29 4.65 2b3tA1 GLU 202 HB2 0.02 0.04 -0.03 -0.04 2.09 2.08 2b3tA1 GLU 202 HB3 0.03 -0.01 -0.05 -0.04 1.99 1.93 2b3tA1 GLU 202 HG2 0.06 0.10 -0.17 -0.04 2.34 2.28 2b3tA1 GLU 202 HG3 -0.01 -0.01 -0.25 -0.04 2.34 2.03 2b3tA1 PRO 203 HA 0.01 0.10 0.47 -0.51 4.44 4.51 2b3tA1 PRO 203 HB2 0.00 -0.20 -0.09 -0.04 2.28 1.96 2b3tA1 PRO 203 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 2b3tA1 PRO 203 HG2 0.02 -0.03 -0.36 -0.04 2.03 1.62 2b3tA1 PRO 203 HG3 0.05 0.29 0.12 -0.04 2.03 2.45 2b3tA1 PRO 203 HD2 0.04 -0.02 -0.07 -0.04 3.68 3.58 2b3tA1 PRO 203 HD3 0.10 0.19 0.22 -0.04 3.65 4.12 2b3tA1 LEU 204 H -0.01 0.23 0.21 -0.55 8.37 8.26 2b3tA1 LEU 204 HA -0.00 0.11 0.61 -0.75 4.35 4.31 2b3tA1 LEU 204 HB2 -0.01 0.01 0.15 -0.04 1.64 1.75 2b3tA1 LEU 204 HB3 -0.00 -0.01 0.09 -0.04 1.64 1.68 2b3tA1 LEU 204 HG -0.01 0.13 0.04 -0.04 1.64 1.77 2b3tA1 LEU 204 HD13 -0.01 0.02 0.06 -0.04 0.93 0.95 2b3tA1 LEU 204 HD23 0.00 -0.00 0.05 -0.04 0.89 0.89 2b3tA1 THR 205 H -0.01 0.11 -0.05 -0.55 8.28 7.78 2b3tA1 THR 205 HA -0.03 0.09 0.35 -0.75 4.39 4.05 2b3tA1 THR 205 HB -0.04 0.05 -0.07 -0.04 4.32 4.22 2b3tA1 THR 205 HG23 -0.06 0.00 0.07 -0.04 1.22 1.20 2b3tA1 ALA 206 H -0.02 0.11 -0.81 -0.55 8.40 7.14 2b3tA1 ALA 206 HA -0.02 0.19 0.81 -0.75 4.34 4.57 2b3tA1 ALA 206 HB3 -0.03 0.01 -0.08 -0.04 1.41 1.27 2b3tA1 LEU 207 H -0.02 0.01 -0.18 -0.55 8.37 7.64 2b3tA1 LEU 207 HA -0.08 0.14 0.97 -0.75 4.35 4.63 2b3tA1 LEU 207 HB2 -0.01 0.01 0.18 -0.04 1.64 1.78 2b3tA1 LEU 207 HB3 -0.01 -0.06 -0.03 -0.04 1.64 1.50 2b3tA1 LEU 207 HG -0.02 0.01 -0.20 -0.04 1.64 1.39 2b3tA1 LEU 207 HD13 0.00 0.02 -0.16 -0.04 0.93 0.75 2b3tA1 LEU 207 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 2b3tA1 VAL 208 H -0.00 0.44 0.23 -0.55 8.24 8.35 2b3tA1 VAL 208 HA 0.03 0.17 0.88 -0.75 4.13 4.46 2b3tA1 VAL 208 HB 0.01 -0.00 0.11 -0.04 2.12 2.20 2b3tA1 VAL 208 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.67 2b3tA1 VAL 208 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 2b3tA1 ALA 209 H 0.06 0.52 0.24 -0.55 8.40 8.67 2b3tA1 ALA 209 HA 0.09 0.15 0.64 -0.75 4.34 4.46 2b3tA1 ALA 209 HB3 0.11 0.01 -0.28 -0.04 1.41 1.22 2b3tA1 ALA 210 H 0.07 0.10 0.08 -0.55 8.40 8.11 2b3tA1 ALA 210 HA 0.04 0.19 0.78 -0.75 4.34 4.60 2b3tA1 ALA 210 HB3 0.03 0.03 0.11 -0.04 1.41 1.55 2b3tA1 ASP 211 H 0.03 0.25 0.17 -0.55 8.40 8.30 2b3tA1 ASP 211 HA 0.02 0.13 0.34 -0.75 4.63 4.37 2b3tA1 ASP 211 HB2 0.03 -0.09 -0.38 -0.04 2.71 2.23 2b3tA1 ASP 211 HB3 0.03 0.07 0.20 -0.04 2.70 2.95 2b3tA1 SER 212 H 0.03 0.04 -0.10 -0.55 8.46 7.89 2b3tA1 SER 212 HA 0.04 -0.05 0.30 -0.75 4.49 4.02 2b3tA1 SER 212 HB2 0.02 0.25 0.24 -0.04 3.95 4.42 2b3tA1 SER 212 HB3 0.03 0.01 0.15 -0.04 3.93 4.08 2b3tA1 GLY 213 H 0.06 0.05 -0.36 -0.55 8.43 7.63 2b3tA1 GLY 213 HA2 0.09 0.19 -0.10 -0.51 4.01 3.67 2b3tA1 GLY 213 HA3 0.10 0.00 -0.28 -0.51 4.01 3.33 2b3tA1 MET 214 H 0.06 0.31 -0.54 -0.55 8.47 7.75 2b3tA1 MET 214 HA 0.08 0.19 0.92 -0.75 4.52 4.95 2b3tA1 MET 214 HB2 0.03 0.07 -0.12 -0.04 2.15 2.08 2b3tA1 MET 214 HB3 0.03 0.13 -0.01 -0.04 2.03 2.13 2b3tA1 MET 214 HG2 0.00 0.02 -0.03 -0.04 2.63 2.58 2b3tA1 MET 214 HG3 0.01 -0.12 0.09 -0.04 2.56 2.50 2b3tA1 MET 214 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 2b3tA1 ALA 215 H 0.06 0.83 -0.03 -0.55 8.40 8.71 2b3tA1 ALA 215 HA 0.05 0.09 0.26 -0.75 4.34 3.99 2b3tA1 ALA 215 HB3 0.06 -0.15 -0.07 -0.04 1.41 1.22 2b3tA1 ASP 216 H 0.12 0.10 -0.15 -0.55 8.40 7.93 2b3tA1 ASP 216 HA 0.19 0.08 0.50 -0.75 4.63 4.65 2b3tA1 ASP 216 HB2 0.19 0.21 0.08 -0.04 2.71 3.15 2b3tA1 ASP 216 HB3 0.25 0.03 -0.05 -0.04 2.70 2.89 2b3tA1 ILE 217 H 0.06 0.17 -0.12 -0.55 8.25 7.81 2b3tA1 ILE 217 HA -0.07 0.08 0.32 -0.75 4.18 3.75 2b3tA1 ILE 217 HB 0.02 0.03 0.12 -0.04 1.89 2.02 2b3tA1 ILE 217 HG12 0.11 0.09 0.06 -0.04 1.49 1.71 2b3tA1 ILE 217 HG13 0.14 0.01 0.08 -0.04 1.21 1.40 2b3tA1 ILE 217 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.70 2b3tA1 ILE 217 HD13 0.13 -0.01 0.10 -0.04 0.88 1.06 2b3tA1 VAL 218 H -0.02 0.33 -0.26 -0.55 8.24 7.75 2b3tA1 VAL 218 HA -0.13 0.07 0.39 -0.75 4.13 3.71 2b3tA1 VAL 218 HB -0.03 -0.00 0.05 -0.04 2.12 2.10 2b3tA1 VAL 218 HG13 0.03 0.02 0.03 -0.04 0.97 1.01 2b3tA1 VAL 218 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.76 2b3tA1 HIS 219 H 0.07 0.41 -0.04 -0.55 8.41 8.30 2b3tA1 HIS 219 HA -0.05 0.02 0.35 -0.75 4.63 4.19 2b3tA1 HIS 219 HB2 0.02 -0.01 0.14 -0.04 3.26 3.37 2b3tA1 HIS 219 HB3 -0.02 0.08 0.17 -0.04 3.20 3.38 2b3tA1 HIS 219 HD2 0.03 0.02 0.07 -0.04 6.97 7.04 2b3tA1 HIS 219 HE1 0.50 -0.05 -0.05 -0.04 7.75 8.10 2b3tA1 ILE 220 H -0.24 0.39 -0.72 -0.55 8.25 7.13 2b3tA1 ILE 220 HA -0.44 0.01 0.60 -0.75 4.18 3.59 2b3tA1 ILE 220 HB -0.35 0.23 0.11 -0.04 1.89 1.84 2b3tA1 ILE 220 HG12 -1.11 -0.09 -0.08 -0.04 1.49 0.17 2b3tA1 ILE 220 HG13 -0.83 0.09 -0.08 -0.04 1.21 0.34 2b3tA1 ILE 220 HG23 -0.24 -0.01 -0.23 -0.04 0.93 0.41 2b3tA1 ILE 220 HD13 -1.33 -0.03 -0.14 -0.04 0.88 -0.66 2b3tA1 ILE 221 H -0.28 0.48 0.13 -0.55 8.25 8.03 2b3tA1 ILE 221 HA -0.30 0.01 0.28 -0.75 4.18 3.42 2b3tA1 ILE 221 HB -0.43 0.06 -0.11 -0.04 1.89 1.37 2b3tA1 ILE 221 HG12 -0.29 0.26 0.33 -0.04 1.49 1.75 2b3tA1 ILE 221 HG13 -0.21 0.13 0.11 -0.04 1.21 1.20 2b3tA1 ILE 221 HG23 -1.33 -0.01 -0.04 -0.04 0.93 -0.49 2b3tA1 ILE 221 HD13 -0.35 -0.05 -0.18 -0.04 0.88 0.26 2b3tA1 GLU 222 H -0.18 0.41 -0.52 -0.55 8.60 7.76 2b3tA1 GLU 222 HA -0.07 0.10 0.43 -0.75 4.29 3.99 2b3tA1 GLU 222 HB2 -0.14 0.04 0.05 -0.04 2.09 1.99 2b3tA1 GLU 222 HB3 -0.08 -0.03 -0.05 -0.04 1.99 1.78 2b3tA1 GLU 222 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.25 2b3tA1 GLU 222 HG3 -0.06 0.11 -0.09 -0.04 2.34 2.26 2b3tA1 GLN 223 H -0.31 0.35 -0.10 -0.55 8.47 7.87 2b3tA1 GLN 223 HA -0.30 0.00 0.40 -0.75 4.36 3.71 2b3tA1 GLN 223 HB2 -0.35 0.01 0.22 -0.04 2.15 2.00 2b3tA1 GLN 223 HB3 -0.70 -0.07 -0.07 -0.04 2.02 1.15 2b3tA1 GLN 223 HG2 -0.55 0.24 0.18 -0.04 2.40 2.23 2b3tA1 GLN 223 HG3 -0.44 -0.14 0.04 -0.04 2.39 1.81 2b3tA1 GLN 223 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2b3tA1 GLN 223 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 2b3tA1 SER 224 H -0.18 0.88 -0.01 -0.55 8.46 8.60 2b3tA1 SER 224 HA -0.01 -0.06 0.16 -0.75 4.49 3.83 2b3tA1 SER 224 HB2 0.02 0.11 -0.09 -0.04 3.95 3.95 2b3tA1 SER 224 HB3 0.08 -0.03 -0.12 -0.04 3.93 3.82 2b3tA1 ARG 225 H -0.24 0.31 -0.71 -0.55 8.46 7.26 2b3tA1 ARG 225 HA -0.73 -0.01 0.31 -0.75 4.34 3.15 2b3tA1 ARG 225 HB2 -0.32 0.11 0.17 -0.04 1.90 1.82 2b3tA1 ARG 225 HB3 -0.52 -0.08 0.02 -0.04 1.80 1.18 2b3tA1 ARG 225 HG2 -1.75 -0.07 0.06 -0.04 1.67 -0.14 2b3tA1 ARG 225 HG3 -0.42 0.19 0.09 -0.04 1.67 1.49 2b3tA1 ARG 225 HD2 -0.11 -0.11 0.08 -0.04 3.22 3.04 2b3tA1 ARG 225 HD3 -0.14 0.17 0.09 -0.04 3.22 3.30 2b3tA1 ASN 226 H -0.25 0.29 -0.01 -0.55 8.53 8.02 2b3tA1 ASN 226 HA -0.10 0.03 0.35 -0.75 4.76 4.29 2b3tA1 ASN 226 HB2 -0.14 -0.03 0.14 -0.04 2.88 2.81 2b3tA1 ASN 226 HB3 -0.19 0.01 0.06 -0.04 2.79 2.63 2b3tA1 ASN 226 HD21 -0.04 -0.04 0.03 -0.04 7.03 6.94 2b3tA1 ASN 226 HD22 -0.08 -0.03 0.03 -0.04 7.74 7.62 2b3tA1 ALA 227 H -0.10 0.52 -0.69 -0.55 8.40 7.58 2b3tA1 ALA 227 HA 0.02 0.15 0.81 -0.75 4.34 4.57 2b3tA1 ALA 227 HB3 0.20 -0.03 -0.06 -0.04 1.41 1.47 2b3tA1 LEU 228 H -0.01 0.40 0.21 -0.55 8.37 8.42 2b3tA1 LEU 228 HA 0.13 0.19 0.88 -0.75 4.35 4.80 2b3tA1 LEU 228 HB2 0.00 0.00 0.08 -0.04 1.64 1.69 2b3tA1 LEU 228 HB3 0.06 0.09 -0.09 -0.04 1.64 1.66 2b3tA1 LEU 228 HG 0.11 -0.03 -0.22 -0.04 1.64 1.46 2b3tA1 LEU 228 HD13 0.14 -0.00 -0.37 -0.04 0.93 0.66 2b3tA1 LEU 228 HD23 0.15 0.02 -0.21 -0.04 0.89 0.81 2b3tA1 VAL 229 H 0.07 0.42 0.06 -0.55 8.24 8.24 2b3tA1 VAL 229 HA 0.01 0.03 0.34 -0.75 4.13 3.76 2b3tA1 VAL 229 HB 0.04 0.06 -0.06 -0.04 2.12 2.11 2b3tA1 VAL 229 HG13 0.01 -0.01 0.05 -0.04 0.97 0.98 2b3tA1 VAL 229 HG23 0.02 0.03 -0.33 -0.04 0.95 0.63 2b3tA1 SER 230 H -0.00 0.06 0.12 -0.55 8.46 8.09 2b3tA1 SER 230 HA -0.05 0.02 0.43 -0.75 4.49 4.13 2b3tA1 SER 230 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 2b3tA1 SER 230 HB3 0.01 -0.01 0.16 -0.04 3.93 4.04 2b3tA1 GLY 231 H -0.39 0.26 0.39 -0.55 8.43 8.15 2b3tA1 GLY 231 HA2 -1.11 0.08 0.52 -0.51 4.01 2.99 2b3tA1 GLY 231 HA3 -0.53 -0.08 0.46 -0.51 4.01 3.34 2b3tA1 GLY 232 H -0.11 0.60 -0.21 -0.55 8.43 8.15 2b3tA1 GLY 232 HA2 0.09 0.05 0.56 -0.51 4.01 4.20 2b3tA1 GLY 232 HA3 0.06 0.09 0.36 -0.51 4.01 4.01 2b3tA1 PHE 233 H 0.45 0.20 0.30 -0.55 8.34 8.74 2b3tA1 PHE 233 HA 0.11 0.21 0.90 -0.75 4.62 5.09 2b3tA1 PHE 233 HB2 0.04 -0.10 0.03 -0.04 3.15 3.07 2b3tA1 PHE 233 HB3 0.05 -0.02 0.01 -0.04 3.06 3.06 2b3tA1 PHE 233 HD2 0.03 0.03 0.04 -0.04 7.28 7.34 2b3tA1 PHE 233 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.34 2b3tA1 PHE 233 HZ 0.04 -0.06 -0.02 -0.04 7.32 7.24 2b3tA1 LEU 234 H 0.28 0.34 0.00 -0.55 8.37 8.45 2b3tA1 LEU 234 HA 0.14 0.26 0.84 -0.75 4.35 4.83 2b3tA1 LEU 234 HB2 0.18 0.07 -0.11 -0.04 1.64 1.73 2b3tA1 LEU 234 HB3 0.22 -0.03 -0.00 -0.04 1.64 1.79 2b3tA1 LEU 234 HG 0.08 -0.06 -0.43 -0.04 1.64 1.19 2b3tA1 LEU 234 HD13 0.01 0.06 -0.09 -0.04 0.93 0.87 2b3tA1 LEU 234 HD23 -0.31 -0.01 -0.13 -0.04 0.89 0.40 2b3tA1 LEU 235 H 0.08 0.52 0.24 -0.55 8.37 8.67 2b3tA1 LEU 235 HA 0.14 0.29 1.14 -0.75 4.35 5.17 2b3tA1 LEU 235 HB2 0.01 -0.06 -0.10 -0.04 1.64 1.45 2b3tA1 LEU 235 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 2b3tA1 LEU 235 HG 0.01 -0.06 -0.07 -0.04 1.64 1.48 2b3tA1 LEU 235 HD13 -0.05 0.01 -0.20 -0.04 0.93 0.65 2b3tA1 LEU 235 HD23 0.12 -0.01 -0.35 -0.04 0.89 0.60 2b3tA1 LEU 236 H 0.16 0.56 0.34 -0.55 8.37 8.88 2b3tA1 LEU 236 HA 0.04 0.27 1.15 -0.75 4.35 5.05 2b3tA1 LEU 236 HB2 0.19 -0.03 0.10 -0.04 1.64 1.85 2b3tA1 LEU 236 HB3 0.09 0.12 0.07 -0.04 1.64 1.87 2b3tA1 LEU 236 HG -0.05 0.07 0.04 -0.04 1.64 1.66 2b3tA1 LEU 236 HD13 -0.00 -0.01 -0.46 -0.04 0.93 0.43 2b3tA1 LEU 236 HD23 -0.12 -0.03 0.01 -0.04 0.89 0.71 2b3tA1 GLU 237 H 0.06 0.37 0.39 -0.55 8.60 8.87 2b3tA1 GLU 237 HA -0.18 0.30 0.88 -0.75 4.29 4.53 2b3tA1 GLU 237 HB2 0.02 -0.10 0.04 -0.04 2.09 2.01 2b3tA1 GLU 237 HB3 0.15 -0.04 0.18 -0.04 1.99 2.24 2b3tA1 GLU 237 HG2 0.15 0.09 -0.09 -0.04 2.34 2.45 2b3tA1 GLU 237 HG3 -0.09 0.06 0.07 -0.04 2.34 2.33 2b3tA1 HIS 238 H -0.69 0.54 0.33 -0.55 8.41 8.05 2b3tA1 HIS 238 HA -0.89 0.12 0.65 -0.75 4.63 3.76 2b3tA1 HIS 238 HB2 -0.21 -0.19 0.18 -0.04 3.26 3.01 2b3tA1 HIS 238 HB3 -0.10 0.06 -0.11 -0.04 3.20 3.01 2b3tA1 HIS 238 HD2 0.00 0.00 -0.20 -0.04 6.97 6.73 2b3tA1 HIS 238 HE1 -0.04 -0.07 -0.47 -0.04 7.75 7.13 2b3tA1 GLY 239 H -0.30 0.13 0.21 -0.55 8.43 7.92 2b3tA1 GLY 239 HA2 -0.08 0.09 0.53 -0.51 4.01 4.04 2b3tA1 GLY 239 HA3 0.08 0.01 0.43 -0.51 4.01 4.03 2b3tA1 TRP 240 H 0.69 0.12 0.23 -0.55 7.97 8.46 2b3tA1 TRP 240 HA 0.01 0.32 0.53 -0.75 4.62 4.72 2b3tA1 TRP 240 HB2 0.01 0.02 0.14 -0.04 3.23 3.36 2b3tA1 TRP 240 HB3 -0.00 0.01 0.17 -0.04 3.23 3.37 2b3tA1 TRP 240 HD1 -0.01 -0.13 0.23 -0.04 7.22 7.27 2b3tA1 TRP 240 HE1 -0.01 -0.00 0.08 -0.04 10.20 10.22 2b3tA1 TRP 240 HE3 0.02 0.03 0.02 -0.04 7.59 7.62 2b3tA1 TRP 240 HZ2 0.15 -0.00 0.03 -0.04 7.44 7.58 2b3tA1 TRP 240 HZ3 0.04 0.05 0.02 -0.04 7.13 7.20 2b3tA1 TRP 240 HH2 0.07 0.03 0.02 -0.04 7.19 7.27 2b3tA1 GLN 241 H -0.21 0.02 -0.15 -0.55 8.47 7.58 2b3tA1 GLN 241 HA -0.29 0.20 0.68 -0.75 4.36 4.20 2b3tA1 GLN 241 HB2 -0.28 0.02 0.02 -0.04 2.15 1.87 2b3tA1 GLN 241 HB3 -0.37 0.05 0.13 -0.04 2.02 1.78 2b3tA1 GLN 241 HG2 -1.91 -0.07 -0.04 -0.04 2.40 0.33 2b3tA1 GLN 241 HG3 -0.94 -0.02 0.07 -0.04 2.39 1.47 2b3tA1 GLN 241 HE21 -0.84 0.04 0.02 -0.04 6.97 6.15 2b3tA1 GLN 241 HE22 -2.42 -0.01 -0.01 -0.04 7.69 5.21 2b3tA1 GLN 242 H -0.04 0.21 -0.32 -0.55 8.47 7.77 2b3tA1 GLN 242 HA -0.13 0.08 0.51 -0.75 4.36 4.06 2b3tA1 GLN 242 HB2 -0.18 0.11 0.10 -0.04 2.15 2.14 2b3tA1 GLN 242 HB3 -0.16 -0.05 0.20 -0.04 2.02 1.97 2b3tA1 GLN 242 HG2 -0.04 0.04 -0.01 -0.04 2.40 2.34 2b3tA1 GLN 242 HG3 -0.01 -0.15 0.09 -0.04 2.39 2.28 2b3tA1 GLN 242 HE21 0.09 0.24 -0.24 -0.04 6.97 7.01 2b3tA1 GLN 242 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 2b3tA1 GLY 243 H -0.11 0.16 -1.02 -0.55 8.43 6.92 2b3tA1 GLY 243 HA2 -0.16 0.11 0.18 -0.51 4.01 3.63 2b3tA1 GLY 243 HA3 -0.06 0.05 0.26 -0.51 4.01 3.75 2b3tA1 GLU 244 H -0.07 0.16 0.02 -0.55 8.60 8.15 2b3tA1 GLU 244 HA -0.05 0.08 0.32 -0.75 4.29 3.89 2b3tA1 GLU 244 HB2 -0.04 0.03 0.11 -0.04 2.09 2.15 2b3tA1 GLU 244 HB3 -0.05 -0.03 0.08 -0.04 1.99 1.94 2b3tA1 GLU 244 HG2 -0.03 -0.00 -0.18 -0.04 2.34 2.08 2b3tA1 GLU 244 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 2b3tA1 ALA 245 H -0.09 0.06 -0.39 -0.55 8.40 7.44 2b3tA1 ALA 245 HA -0.04 0.02 0.30 -0.75 4.34 3.86 2b3tA1 ALA 245 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 2b3tA1 VAL 246 H -0.16 0.43 0.03 -0.55 8.24 7.98 2b3tA1 VAL 246 HA -0.01 -0.09 0.30 -0.75 4.13 3.57 2b3tA1 VAL 246 HB -0.27 0.17 0.05 -0.04 2.12 2.02 2b3tA1 VAL 246 HG13 0.27 -0.01 -0.14 -0.04 0.97 1.06 2b3tA1 VAL 246 HG23 -0.19 -0.01 0.07 -0.04 0.95 0.79 2b3tA1 ARG 247 H -0.05 0.45 -0.45 -0.55 8.46 7.86 2b3tA1 ARG 247 HA 0.03 -0.01 0.34 -0.75 4.34 3.95 2b3tA1 ARG 247 HB2 -0.02 0.30 0.21 -0.04 1.90 2.34 2b3tA1 ARG 247 HB3 -0.01 -0.08 -0.03 -0.04 1.80 1.65 2b3tA1 ARG 247 HG2 -0.05 -0.05 -0.10 -0.04 1.67 1.44 2b3tA1 ARG 247 HG3 -0.05 0.08 -0.07 -0.04 1.67 1.60 2b3tA1 ARG 247 HD2 -0.04 -0.11 -0.31 -0.04 3.22 2.72 2b3tA1 ARG 247 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.06 2b3tA1 GLN 248 H 0.01 0.70 0.05 -0.55 8.47 8.69 2b3tA1 GLN 248 HA 0.05 -0.00 0.49 -0.75 4.36 4.14 2b3tA1 GLN 248 HB2 0.00 0.17 0.22 -0.04 2.15 2.50 2b3tA1 GLN 248 HB3 0.02 -0.07 -0.01 -0.04 2.02 1.92 2b3tA1 GLN 248 HG2 -0.00 0.09 0.05 -0.04 2.40 2.50 2b3tA1 GLN 248 HG3 0.00 -0.04 0.01 -0.04 2.39 2.31 2b3tA1 GLN 248 HE21 0.01 0.01 0.00 -0.04 6.97 6.96 2b3tA1 GLN 248 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 2b3tA1 ALA 249 H 0.02 0.33 -0.01 -0.55 8.40 8.20 2b3tA1 ALA 249 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 2b3tA1 ALA 249 HB3 -0.05 0.02 0.04 -0.04 1.41 1.37 2b3tA1 PHE 250 H 0.17 0.42 -0.62 -0.55 8.34 7.76 2b3tA1 PHE 250 HA -0.07 0.02 0.37 -0.75 4.62 4.18 2b3tA1 PHE 250 HB2 -0.05 0.27 0.19 -0.04 3.15 3.52 2b3tA1 PHE 250 HB3 -0.01 -0.04 -0.03 -0.04 3.06 2.94 2b3tA1 PHE 250 HD2 -0.27 0.08 -0.08 -0.04 7.28 6.97 2b3tA1 PHE 250 HE2 -0.29 -0.02 -0.03 -0.04 7.38 7.00 2b3tA1 PHE 250 HZ -0.16 0.02 -0.08 -0.04 7.32 7.06 2b3tA1 ILE 251 H 0.17 0.35 0.10 -0.55 8.25 8.31 2b3tA1 ILE 251 HA 0.17 0.08 0.61 -0.75 4.18 4.28 2b3tA1 ILE 251 HB 0.06 -0.03 0.06 -0.04 1.89 1.94 2b3tA1 ILE 251 HG12 0.09 0.15 0.43 -0.04 1.49 2.12 2b3tA1 ILE 251 HG13 0.04 -0.12 0.02 -0.04 1.21 1.11 2b3tA1 ILE 251 HG23 0.04 -0.01 0.05 -0.04 0.93 0.96 2b3tA1 ILE 251 HD13 0.06 -0.06 -0.01 -0.04 0.88 0.82 2b3tA1 LEU 252 H 0.08 0.89 0.15 -0.55 8.37 8.94 2b3tA1 LEU 252 HA 0.05 0.00 0.38 -0.75 4.35 4.03 2b3tA1 LEU 252 HB2 0.03 -0.07 0.03 -0.04 1.64 1.59 2b3tA1 LEU 252 HB3 0.04 -0.01 0.07 -0.04 1.64 1.70 2b3tA1 LEU 252 HG 0.03 0.00 -0.05 -0.04 1.64 1.58 2b3tA1 LEU 252 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2b3tA1 LEU 252 HD23 0.03 0.02 -0.35 -0.04 0.89 0.55 2b3tA1 ALA 253 H 0.11 0.63 -0.21 -0.55 8.40 8.38 2b3tA1 ALA 253 HA 0.07 -0.05 0.36 -0.75 4.34 3.96 2b3tA1 ALA 253 HB3 0.16 -0.01 0.02 -0.04 1.41 1.53 2b3tA1 GLY 254 H 0.18 0.22 -0.76 -0.55 8.43 7.52 2b3tA1 GLY 254 HA2 0.08 0.02 0.29 -0.51 4.01 3.89 2b3tA1 GLY 254 HA3 0.08 0.08 0.83 -0.51 4.01 4.49 2b3tA1 TYR 255 H 0.32 0.31 0.32 -0.55 8.29 8.69 2b3tA1 TYR 255 HA 0.28 0.22 1.22 -0.75 4.56 5.52 2b3tA1 TYR 255 HB2 0.36 0.16 0.14 -0.04 3.06 3.68 2b3tA1 TYR 255 HB3 0.31 -0.18 0.08 -0.04 2.98 3.16 2b3tA1 TYR 255 HD2 0.18 0.12 0.01 -0.04 7.15 7.42 2b3tA1 TYR 255 HE2 -0.06 0.02 -0.15 -0.04 6.85 6.62 2b3tA1 HIS 256 H 0.30 0.22 0.01 -0.55 8.41 8.40 2b3tA1 HIS 256 HA 0.09 0.05 0.54 -0.75 4.63 4.55 2b3tA1 HIS 256 HB2 0.25 -0.02 -0.03 -0.04 3.26 3.43 2b3tA1 HIS 256 HB3 0.23 0.07 -0.16 -0.04 3.20 3.29 2b3tA1 HIS 256 HD2 0.01 0.02 -0.01 -0.04 6.97 6.94 2b3tA1 HIS 256 HE1 -0.12 0.00 -0.02 -0.04 7.75 7.56 2b3tA1 ASP 257 H 0.01 0.09 0.15 -0.55 8.40 8.09 2b3tA1 ASP 257 HA 0.05 -0.01 0.34 -0.75 4.63 4.26 2b3tA1 ASP 257 HB2 0.09 0.20 -0.18 -0.04 2.71 2.77 2b3tA1 ASP 257 HB3 0.11 0.02 0.13 -0.04 2.70 2.92 2b3tA1 VAL 258 H 0.03 0.03 -0.25 -0.55 8.24 7.50 2b3tA1 VAL 258 HA -0.14 0.16 0.39 -0.75 4.13 3.79 2b3tA1 VAL 258 HB -0.02 -0.09 0.01 -0.04 2.12 1.98 2b3tA1 VAL 258 HG13 -0.15 -0.01 -0.03 -0.04 0.97 0.74 2b3tA1 VAL 258 HG23 0.07 0.03 -0.05 -0.04 0.95 0.97 2b3tA1 GLU 259 H -0.23 0.22 0.31 -0.55 8.60 8.36 2b3tA1 GLU 259 HA -0.05 -0.00 0.42 -0.75 4.29 3.90 2b3tA1 GLU 259 HB2 -0.01 0.37 -0.16 -0.04 2.09 2.25 2b3tA1 GLU 259 HB3 -0.04 -0.06 -0.01 -0.04 1.99 1.84 2b3tA1 GLU 259 HG2 -0.02 -0.20 0.01 -0.04 2.34 2.09 2b3tA1 GLU 259 HG3 -0.01 0.01 0.12 -0.04 2.34 2.42 2b3tA1 THR 260 H -0.03 0.18 0.06 -0.55 8.28 7.94 2b3tA1 THR 260 HA -0.02 0.30 1.11 -0.75 4.39 5.02 2b3tA1 THR 260 HB -0.00 -0.05 0.10 -0.04 4.32 4.33 2b3tA1 THR 260 HG23 0.08 -0.01 -0.17 -0.04 1.22 1.08 2b3tA1 CYS 261 H -0.03 0.25 0.15 -0.55 8.50 8.32 2b3tA1 CYS 261 HA -0.02 0.08 0.56 -0.75 4.58 4.44 2b3tA1 CYS 261 HB2 -0.05 -0.06 0.04 -0.04 2.97 2.86 2b3tA1 CYS 261 HB3 -0.05 0.02 0.09 -0.04 2.97 3.00 2b3tA1 ARG 262 H -0.03 0.20 0.24 -0.55 8.46 8.32 2b3tA1 ARG 262 HA -0.02 -0.02 1.11 -0.75 4.34 4.65 2b3tA1 ARG 262 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 2b3tA1 ARG 262 HB3 0.01 0.20 0.15 -0.04 1.80 2.13 2b3tA1 ARG 262 HG2 0.02 0.00 -0.13 -0.04 1.67 1.53 2b3tA1 ARG 262 HG3 0.00 -0.02 -0.09 -0.04 1.67 1.52 2b3tA1 ARG 262 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 2b3tA1 ARG 262 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 2b3tA1 ASP 263 H -0.04 0.12 0.14 -0.55 8.40 8.07 2b3tA1 ASP 263 HA -0.26 0.24 0.65 -0.75 4.63 4.51 2b3tA1 ASP 263 HB2 -0.08 -0.07 0.22 -0.04 2.71 2.74 2b3tA1 ASP 263 HB3 -0.07 0.08 0.10 -0.04 2.70 2.77 2b3tA1 TYR 264 H -0.16 0.15 0.16 -0.55 8.29 7.89 2b3tA1 TYR 264 HA 0.01 0.23 0.51 -0.75 4.56 4.56 2b3tA1 TYR 264 HB2 0.01 -0.04 0.07 -0.04 3.06 3.06 2b3tA1 TYR 264 HB3 0.00 0.07 0.12 -0.04 2.98 3.14 2b3tA1 TYR 264 HD2 0.01 0.00 0.01 -0.04 7.15 7.14 2b3tA1 TYR 264 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 2b3tA1 GLY 265 H 0.06 -0.01 -0.32 -0.55 8.43 7.61 2b3tA1 GLY 265 HA2 0.05 0.21 0.62 -0.51 4.01 4.39 2b3tA1 GLY 265 HA3 0.03 -0.04 0.25 -0.51 4.01 3.74 2b3tA1 ASP 266 H 0.06 0.12 -0.71 -0.55 8.40 7.33 2b3tA1 ASP 266 HA 0.04 0.18 0.29 -0.75 4.63 4.39 2b3tA1 ASP 266 HB2 0.06 0.02 -0.09 -0.04 2.71 2.65 2b3tA1 ASP 266 HB3 0.06 0.10 0.01 -0.04 2.70 2.82 2b3tA1 ASN 267 H 0.04 -0.11 -0.13 -0.55 8.53 7.79 2b3tA1 ASN 267 HA 0.14 0.25 0.76 -0.75 4.76 5.16 2b3tA1 ASN 267 HB2 0.05 -0.17 -0.11 -0.04 2.88 2.61 2b3tA1 ASN 267 HB3 0.14 0.02 0.03 -0.04 2.79 2.94 2b3tA1 ASN 267 HD21 -0.21 0.04 -0.01 -0.04 7.03 6.81 2b3tA1 ASN 267 HD22 -0.08 -0.09 -0.03 -0.04 7.74 7.50 2b3tA1 GLU 268 H 0.16 0.24 0.17 -0.55 8.60 8.63 2b3tA1 GLU 268 HA 0.05 0.21 0.87 -0.75 4.29 4.66 2b3tA1 GLU 268 HB2 0.15 0.10 0.22 -0.04 2.09 2.52 2b3tA1 GLU 268 HB3 0.17 0.05 -0.05 -0.04 1.99 2.11 2b3tA1 GLU 268 HG2 0.05 0.09 -0.12 -0.04 2.34 2.32 2b3tA1 GLU 268 HG3 0.07 -0.02 -0.05 -0.04 2.34 2.30 2b3tA1 ARG 269 H -0.05 0.27 0.18 -0.55 8.46 8.31 2b3tA1 ARG 269 HA -0.28 0.32 1.03 -0.75 4.34 4.65 2b3tA1 ARG 269 HB2 -0.06 -0.17 -0.10 -0.04 1.90 1.53 2b3tA1 ARG 269 HB3 -0.10 0.02 -0.00 -0.04 1.80 1.68 2b3tA1 ARG 269 HG2 -0.03 -0.07 -0.13 -0.04 1.67 1.41 2b3tA1 ARG 269 HG3 -0.10 0.01 -0.13 -0.04 1.67 1.41 2b3tA1 ARG 269 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2b3tA1 ARG 269 HD3 -0.16 0.31 0.13 -0.04 3.22 3.47 2b3tA1 VAL 270 H -0.12 0.22 0.10 -0.55 8.24 7.89 2b3tA1 VAL 270 HA -0.19 0.39 1.14 -0.75 4.13 4.71 2b3tA1 VAL 270 HB -0.06 -0.06 -0.04 -0.04 2.12 1.92 2b3tA1 VAL 270 HG13 -0.04 0.04 -0.26 -0.04 0.97 0.67 2b3tA1 VAL 270 HG23 -0.07 -0.02 -0.24 -0.04 0.95 0.57 2b3tA1 THR 271 H 0.04 0.66 0.33 -0.55 8.28 8.76 2b3tA1 THR 271 HA -0.06 0.26 1.13 -0.75 4.39 4.97 2b3tA1 THR 271 HB 0.23 -0.04 0.10 -0.04 4.32 4.56 2b3tA1 THR 271 HG23 -0.47 0.03 -0.15 -0.04 1.22 0.59 2b3tA1 LEU 272 H -0.23 0.51 0.24 -0.55 8.37 8.34 2b3tA1 LEU 272 HA -0.16 0.22 1.17 -0.75 4.35 4.82 2b3tA1 LEU 272 HB2 0.06 0.11 -0.04 -0.04 1.64 1.74 2b3tA1 LEU 272 HB3 -0.03 -0.12 -0.21 -0.04 1.64 1.23 2b3tA1 LEU 272 HG -0.07 -0.08 0.04 -0.04 1.64 1.49 2b3tA1 LEU 272 HD13 0.11 0.05 -0.21 -0.04 0.93 0.84 2b3tA1 LEU 272 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.67 2b3tA1 GLY 273 H -0.01 0.47 0.25 -0.55 8.43 8.59 2b3tA1 GLY 273 HA2 -0.03 0.21 0.66 -0.51 4.01 4.34 2b3tA1 GLY 273 HA3 0.07 -0.03 0.32 -0.51 4.01 3.86 2b3tA1 ARG 274 H 0.40 0.22 0.23 -0.55 8.46 8.76 2b3tA1 ARG 274 HA -0.13 0.21 0.60 -0.75 4.34 4.27 2b3tA1 ARG 274 HB2 0.02 -0.09 -0.11 -0.04 1.90 1.68 2b3tA1 ARG 274 HB3 -0.43 -0.01 0.07 -0.04 1.80 1.39 2b3tA1 ARG 274 HG2 -1.32 0.10 -0.04 -0.04 1.67 0.37 2b3tA1 ARG 274 HG3 -0.12 0.01 -0.54 -0.04 1.67 0.98 2b3tA1 ARG 274 HD2 -0.13 -0.04 -0.10 -0.04 3.22 2.91 2b3tA1 ARG 274 HD3 -0.05 -0.15 -0.17 -0.04 3.22 2.81 2b3tA1 TYR 275 H -0.32 0.38 0.17 -0.55 8.29 7.97 2b3tA1 TYR 275 HA -0.11 0.01 0.67 -0.75 4.56 4.38 2b3tA1 TYR 275 HB2 -0.20 0.07 -0.31 -0.04 3.06 2.58 2b3tA1 TYR 275 HB3 -0.17 0.07 -0.06 -0.04 2.98 2.78 2b3tA1 TYR 275 HD2 -0.55 0.09 0.04 -0.04 7.15 6.69 2b3tA1 TYR 275 HE2 -0.22 0.10 0.06 -0.04 6.85 6.75 2b3tA1 TYR 276 H -0.91 0.20 0.13 -0.55 8.29 7.16 2b3tA1 TYR 276 HA -0.15 0.12 0.65 -0.75 4.56 4.43 2b3tA1 TYR 276 HB2 -0.34 0.02 0.05 -0.04 3.06 2.75 2b3tA1 TYR 276 HB3 -0.21 0.01 0.09 -0.04 2.98 2.83 2b3tA1 TYR 276 HD2 -0.25 -0.04 -0.09 -0.04 7.15 6.74 2b3tA1 TYR 276 HE2 -0.19 -0.01 -0.07 -0.04 6.85 6.55