============================================================================= 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 8 0.840 20.173 37.659 38.795 -99.200 -91.000 PHE 13 1.000 16.634 37.619 35.400 -99.200 -91.000 TRP 36 1.040 38.139 49.342 34.222 -99.200 -91.000 TRP6 36 1.020 37.924 46.988 34.411 -99.200 -91.000 TRP 54 1.040 29.203 43.038 29.115 -99.200 -91.000 TRP6 54 1.020 29.929 44.479 27.390 -99.200 -91.000 HIS 57 0.900 32.676 42.380 23.073 -99.200 -91.000 HIS 63 0.900 40.483 43.617 26.477 -99.200 -91.000 HIS 82 0.900 31.059 33.062 25.813 -99.200 -91.000 PHE 87 1.000 32.786 31.937 31.613 -99.200 -91.000 HIS 88 0.900 37.689 30.781 38.726 -99.200 -91.000 HIS 89 0.900 28.379 26.893 40.831 -99.200 -91.000 TRP 102 1.040 41.084 37.216 38.848 -99.200 -91.000 TRP6 102 1.020 40.413 36.079 40.812 -99.200 -91.000 TRP 108 1.040 27.795 46.282 32.549 -99.200 -91.000 TRP6 108 1.020 28.995 48.304 32.834 -99.200 -91.000 TYR 109 0.840 23.861 47.629 35.109 -99.200 -91.000 HIS 113 0.900 19.172 41.681 42.792 -99.200 -91.000 PHE 137 1.000 26.371 53.203 41.008 -99.200 -91.000 PHE 138 1.000 19.726 49.004 38.615 -99.200 -91.000 TYR 146 0.840 9.774 44.642 39.563 -99.200 -91.000 HIS 147 0.900 16.502 42.575 39.068 -99.200 -91.000 TYR 153 0.840 18.405 47.147 48.814 -99.200 -91.000 TRP 155 1.040 23.743 51.046 47.256 -99.200 -91.000 TRP6 155 1.020 24.833 51.280 49.340 -99.200 -91.000 PHE 169 1.000 38.014 48.330 45.595 -99.200 -91.000 HIS 175 0.900 31.465 59.192 33.495 -99.200 -91.000 TRP 176 1.040 22.462 58.677 38.079 -99.200 -91.000 TRP6 176 1.020 21.545 60.261 39.576 -99.200 -91.000 PHE 180 1.000 17.246 58.263 31.122 -99.200 -91.000 HIS 182 0.900 19.620 51.577 33.429 -99.200 -91.000 TYR 184 0.840 29.590 54.817 33.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h2bA1 THR 59 HA 0.00 -0.07 0.24 -0.75 4.39 3.81 3h2bA1 THR 59 HB 0.01 0.07 0.07 -0.04 4.32 4.42 3h2bA1 THR 59 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 3h2bA1 ASP 60 H 0.01 0.18 0.07 -0.55 8.40 8.10 3h2bA1 ASP 60 HA 0.01 0.20 0.88 -0.75 4.63 4.97 3h2bA1 ASP 60 HB2 0.02 0.05 0.08 -0.04 2.71 2.82 3h2bA1 ASP 60 HB3 0.03 -0.08 0.17 -0.04 2.70 2.77 3h2bA1 ASP 61 H 0.00 0.20 -0.25 -0.55 8.40 7.80 3h2bA1 ASP 61 HA -0.00 0.08 0.41 -0.75 4.63 4.36 3h2bA1 ASP 61 HB2 -0.01 0.02 0.06 -0.04 2.71 2.75 3h2bA1 ASP 61 HB3 -0.02 0.10 -0.02 -0.04 2.70 2.71 3h2bA1 VAL 62 H -0.02 0.16 -0.20 -0.55 8.24 7.63 3h2bA1 VAL 62 HA -0.11 0.17 0.36 -0.75 4.13 3.80 3h2bA1 VAL 62 HB 0.00 -0.04 0.09 -0.04 2.12 2.13 3h2bA1 VAL 62 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 3h2bA1 VAL 62 HG23 -0.10 0.03 -0.02 -0.04 0.95 0.83 3h2bA1 SER 63 H 0.04 0.13 -0.13 -0.55 8.46 7.94 3h2bA1 SER 63 HA 0.13 0.05 0.33 -0.75 4.49 4.24 3h2bA1 SER 63 HB2 0.07 -0.06 -0.34 -0.04 3.95 3.59 3h2bA1 SER 63 HB3 0.04 0.02 0.02 -0.04 3.93 3.97 3h2bA1 LYS 64 H 0.03 0.68 -0.23 -0.55 8.42 8.34 3h2bA1 LYS 64 HA 0.05 -0.06 0.48 -0.75 4.32 4.03 3h2bA1 LYS 64 HB2 0.01 0.14 0.16 -0.04 1.87 2.14 3h2bA1 LYS 64 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 3h2bA1 LYS 64 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 3h2bA1 LYS 64 HG3 0.05 -0.09 0.04 -0.04 1.46 1.41 3h2bA1 LYS 64 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 3h2bA1 LYS 64 HD3 0.02 0.13 -0.14 -0.04 1.68 1.65 3h2bA1 LYS 64 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 3h2bA1 LYS 64 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 3h2bA1 ALA 65 H -0.02 0.54 -0.19 -0.55 8.40 8.18 3h2bA1 ALA 65 HA -0.04 -0.02 0.48 -0.75 4.34 4.01 3h2bA1 ALA 65 HB3 -0.18 0.04 0.18 -0.04 1.41 1.41 3h2bA1 TYR 66 H 0.06 0.42 -0.22 -0.55 8.29 7.99 3h2bA1 TYR 66 HA -0.29 0.08 0.51 -0.75 4.56 4.10 3h2bA1 TYR 66 HB2 -0.06 0.06 0.17 -0.04 3.06 3.19 3h2bA1 TYR 66 HB3 -0.01 -0.11 0.01 -0.04 2.98 2.84 3h2bA1 TYR 66 HD2 -0.12 -0.00 -0.07 -0.04 7.15 6.91 3h2bA1 TYR 66 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.76 3h2bA1 SER 67 H 0.10 0.35 -0.30 -0.55 8.46 8.06 3h2bA1 SER 67 HA 0.11 -0.01 0.56 -0.75 4.49 4.40 3h2bA1 SER 67 HB2 0.06 0.23 0.18 -0.04 3.95 4.38 3h2bA1 SER 67 HB3 0.05 -0.04 0.09 -0.04 3.93 3.99 3h2bA1 SER 68 H 0.07 0.29 -0.39 -0.55 8.46 7.88 3h2bA1 SER 68 HA 0.05 0.09 0.44 -0.75 4.49 4.32 3h2bA1 SER 68 HB2 0.03 0.09 0.18 -0.04 3.95 4.20 3h2bA1 SER 68 HB3 0.07 0.18 0.20 -0.04 3.93 4.34 3h2bA1 PRO 69 HA 0.04 0.03 0.47 -0.51 4.44 4.47 3h2bA1 PRO 69 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 3h2bA1 PRO 69 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 3h2bA1 PRO 69 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 3h2bA1 PRO 69 HG3 0.03 0.08 0.13 -0.04 2.03 2.22 3h2bA1 PRO 69 HD2 0.03 0.07 0.24 -0.04 3.68 3.98 3h2bA1 PRO 69 HD3 0.04 0.19 0.28 -0.04 3.65 4.12 3h2bA1 THR 70 H 0.05 0.07 -0.30 -0.55 8.28 7.55 3h2bA1 THR 70 HA 0.02 0.09 0.37 -0.75 4.39 4.11 3h2bA1 THR 70 HB 0.05 -0.01 0.03 -0.04 4.32 4.35 3h2bA1 THR 70 HG23 0.04 0.02 -0.09 -0.04 1.22 1.14 3h2bA1 PHE 71 H 0.18 0.25 -0.29 -0.55 8.34 7.92 3h2bA1 PHE 71 HA -0.03 0.07 0.43 -0.75 4.62 4.34 3h2bA1 PHE 71 HB2 -0.07 0.07 0.08 -0.04 3.15 3.18 3h2bA1 PHE 71 HB3 -0.00 0.14 0.08 -0.04 3.06 3.23 3h2bA1 PHE 71 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 3h2bA1 PHE 71 HE2 0.12 -0.04 -0.00 -0.04 7.38 7.41 3h2bA1 PHE 71 HZ 0.26 0.03 -0.03 -0.04 7.32 7.54 3h2bA1 ASP 72 H 0.06 0.21 -0.30 -0.55 8.40 7.82 3h2bA1 ASP 72 HA -0.03 -0.02 0.33 -0.75 4.63 4.15 3h2bA1 ASP 72 HB2 -0.08 0.21 -0.27 -0.04 2.71 2.53 3h2bA1 ASP 72 HB3 -0.20 0.12 0.10 -0.04 2.70 2.69 3h2bA1 ALA 73 H 0.11 0.23 -0.04 -0.55 8.40 8.16 3h2bA1 ALA 73 HA -0.07 0.10 0.33 -0.75 4.34 3.95 3h2bA1 ALA 73 HB3 0.32 0.04 0.06 -0.04 1.41 1.78 3h2bA1 GLU 74 H 0.01 0.10 -0.21 -0.55 8.60 7.96 3h2bA1 GLU 74 HA 0.01 0.10 0.25 -0.75 4.29 3.90 3h2bA1 GLU 74 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.03 3h2bA1 GLU 74 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.92 3h2bA1 GLU 74 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.33 3h2bA1 GLU 74 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.28 3h2bA1 ALA 75 H -0.07 0.22 -0.32 -0.55 8.40 7.69 3h2bA1 ALA 75 HA -0.04 0.09 0.63 -0.75 4.34 4.26 3h2bA1 ALA 75 HB3 -0.07 0.03 0.07 -0.04 1.41 1.39 3h2bA1 LEU 76 H -0.17 0.46 0.08 -0.55 8.37 8.19 3h2bA1 LEU 76 HA -0.08 0.10 0.58 -0.75 4.35 4.19 3h2bA1 LEU 76 HB2 -0.42 0.02 0.10 -0.04 1.64 1.29 3h2bA1 LEU 76 HB3 -0.11 -0.04 -0.03 -0.04 1.64 1.42 3h2bA1 LEU 76 HG -0.15 -0.05 0.05 -0.04 1.64 1.45 3h2bA1 LEU 76 HD13 -0.30 0.05 0.04 -0.04 0.93 0.68 3h2bA1 LEU 76 HD23 -0.49 -0.01 0.02 -0.04 0.89 0.38 3h2bA1 LEU 77 H 0.01 0.47 0.07 -0.55 8.37 8.37 3h2bA1 LEU 77 HA 0.11 0.15 0.86 -0.75 4.35 4.72 3h2bA1 LEU 77 HB2 0.14 0.07 0.13 -0.04 1.64 1.93 3h2bA1 LEU 77 HB3 0.18 -0.06 0.04 -0.04 1.64 1.76 3h2bA1 LEU 77 HG 0.23 -0.05 -0.15 -0.04 1.64 1.62 3h2bA1 LEU 77 HD13 0.40 -0.03 0.02 -0.04 0.93 1.29 3h2bA1 LEU 77 HD23 0.26 0.01 -0.01 -0.04 0.89 1.12 3h2bA1 GLY 78 H 0.01 0.16 -0.06 -0.55 8.43 7.99 3h2bA1 GLY 78 HA2 -0.02 0.23 0.42 -0.51 4.01 4.12 3h2bA1 GLY 78 HA3 -0.03 0.16 0.77 -0.51 4.01 4.39 3h2bA1 THR 79 H -0.04 0.05 0.23 -0.55 8.28 7.97 3h2bA1 THR 79 HA -0.01 0.14 0.86 -0.75 4.39 4.62 3h2bA1 THR 79 HB -0.02 0.06 0.05 -0.04 4.32 4.37 3h2bA1 THR 79 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.08 3h2bA1 VAL 80 H -0.07 0.03 0.18 -0.55 8.24 7.83 3h2bA1 VAL 80 HA -0.07 0.25 0.92 -0.75 4.13 4.48 3h2bA1 VAL 80 HB -0.06 0.06 -0.03 -0.04 2.12 2.05 3h2bA1 VAL 80 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 3h2bA1 VAL 80 HG23 -0.06 -0.03 -0.04 -0.04 0.95 0.78 3h2bA1 ILE 81 H -0.25 0.23 0.08 -0.55 8.25 7.76 3h2bA1 ILE 81 HA -0.46 0.13 0.74 -0.75 4.18 3.84 3h2bA1 ILE 81 HB -0.87 0.02 0.08 -0.04 1.89 1.09 3h2bA1 ILE 81 HG12 -0.73 0.09 -0.23 -0.04 1.49 0.58 3h2bA1 ILE 81 HG13 -1.71 -0.00 -0.15 -0.04 1.21 -0.69 3h2bA1 ILE 81 HG23 -0.90 0.02 -0.20 -0.04 0.93 -0.20 3h2bA1 ILE 81 HD13 -1.49 -0.00 -0.25 -0.04 0.88 -0.90 3h2bA1 SER 82 H -0.19 0.17 0.16 -0.55 8.46 8.05 3h2bA1 SER 82 HA -0.08 0.10 0.48 -0.75 4.49 4.23 3h2bA1 SER 82 HB2 -0.06 0.11 0.10 -0.04 3.95 4.06 3h2bA1 SER 82 HB3 -0.06 -0.00 0.14 -0.04 3.93 3.97 3h2bA1 ALA 83 H -0.03 0.18 0.19 -0.55 8.40 8.19 3h2bA1 ALA 83 HA 0.02 0.13 0.34 -0.75 4.34 4.07 3h2bA1 ALA 83 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 3h2bA1 GLU 84 H -0.01 -0.05 -0.56 -0.55 8.60 7.43 3h2bA1 GLU 84 HA 0.02 0.25 0.76 -0.75 4.29 4.56 3h2bA1 GLU 84 HB2 -0.00 -0.04 -0.02 -0.04 2.09 1.99 3h2bA1 GLU 84 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 3h2bA1 GLU 84 HG2 0.01 0.01 -0.03 -0.04 2.34 2.28 3h2bA1 GLU 84 HG3 0.01 0.07 -0.06 -0.04 2.34 2.32 3h2bA1 ASP 85 H -0.01 0.67 -0.25 -0.55 8.40 8.27 3h2bA1 ASP 85 HA 0.04 0.09 0.45 -0.75 4.63 4.45 3h2bA1 ASP 85 HB2 -0.06 -0.02 0.19 -0.04 2.71 2.78 3h2bA1 ASP 85 HB3 0.04 -0.02 0.10 -0.04 2.70 2.79 3h2bA1 PRO 86 HA 0.05 0.11 0.42 -0.51 4.44 4.52 3h2bA1 PRO 86 HB2 0.05 0.03 0.01 -0.04 2.28 2.33 3h2bA1 PRO 86 HB3 0.04 0.07 0.13 -0.04 2.02 2.21 3h2bA1 PRO 86 HG2 0.10 -0.01 0.06 -0.04 2.03 2.14 3h2bA1 PRO 86 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 3h2bA1 PRO 86 HD2 0.07 0.04 0.26 -0.04 3.68 4.01 3h2bA1 PRO 86 HD3 0.04 0.24 0.26 -0.04 3.65 4.15 3h2bA1 ASP 87 H 0.19 0.12 -0.32 -0.55 8.40 7.84 3h2bA1 ASP 87 HA 0.04 0.12 0.42 -0.75 4.63 4.46 3h2bA1 ASP 87 HB2 0.49 0.01 -0.01 -0.04 2.71 3.16 3h2bA1 ASP 87 HB3 -0.22 0.00 0.00 -0.04 2.70 2.44 3h2bA1 ARG 88 H 0.17 0.47 -0.40 -0.55 8.46 8.14 3h2bA1 ARG 88 HA 0.15 -0.02 0.34 -0.75 4.34 4.06 3h2bA1 ARG 88 HB2 0.11 0.15 0.04 -0.04 1.90 2.16 3h2bA1 ARG 88 HB3 0.17 -0.00 -0.05 -0.04 1.80 1.87 3h2bA1 ARG 88 HG2 0.28 -0.09 -0.04 -0.04 1.67 1.78 3h2bA1 ARG 88 HG3 0.15 0.00 0.02 -0.04 1.67 1.80 3h2bA1 ARG 88 HD2 -0.04 0.00 -0.11 -0.04 3.22 3.04 3h2bA1 ARG 88 HD3 0.07 0.20 -0.07 -0.04 3.22 3.38 3h2bA1 VAL 89 H 0.03 0.27 -0.21 -0.55 8.24 7.78 3h2bA1 VAL 89 HA 0.02 0.07 0.37 -0.75 4.13 3.84 3h2bA1 VAL 89 HB 0.02 0.00 0.06 -0.04 2.12 2.16 3h2bA1 VAL 89 HG13 0.04 -0.00 -0.00 -0.04 0.97 0.96 3h2bA1 VAL 89 HG23 0.01 0.04 -0.04 -0.04 0.95 0.92 3h2bA1 LEU 90 H -0.12 0.20 -0.70 -0.55 8.37 7.21 3h2bA1 LEU 90 HA -0.08 0.14 0.68 -0.75 4.35 4.33 3h2bA1 LEU 90 HB2 -0.33 0.08 0.11 -0.04 1.64 1.45 3h2bA1 LEU 90 HB3 -0.37 -0.03 -0.04 -0.04 1.64 1.16 3h2bA1 LEU 90 HG -0.12 0.08 -0.04 -0.04 1.64 1.52 3h2bA1 LEU 90 HD13 -0.42 -0.03 -0.07 -0.04 0.93 0.37 3h2bA1 LEU 90 HD23 -0.16 0.00 -0.14 -0.04 0.89 0.56 3h2bA1 ILE 91 H -0.41 0.53 0.12 -0.55 8.25 7.94 3h2bA1 ILE 91 HA -0.37 0.08 0.49 -0.75 4.18 3.62 3h2bA1 ILE 91 HB -0.79 0.00 0.07 -0.04 1.89 1.13 3h2bA1 ILE 91 HG12 -1.58 0.01 -0.06 -0.04 1.49 -0.19 3h2bA1 ILE 91 HG13 -1.42 0.06 0.02 -0.04 1.21 -0.17 3h2bA1 ILE 91 HG23 -0.54 -0.01 -0.16 -0.04 0.93 0.17 3h2bA1 ILE 91 HD13 -3.26 -0.02 -0.09 -0.04 0.88 -2.53 3h2bA1 GLU 92 H -0.07 0.54 0.07 -0.55 8.60 8.60 3h2bA1 GLU 92 HA -0.02 0.00 0.35 -0.75 4.29 3.87 3h2bA1 GLU 92 HB2 0.07 0.26 0.11 -0.04 2.09 2.49 3h2bA1 GLU 92 HB3 0.09 -0.01 -0.08 -0.04 1.99 1.95 3h2bA1 GLU 92 HG2 0.15 0.03 -0.02 -0.04 2.34 2.46 3h2bA1 GLU 92 HG3 0.17 -0.10 -0.01 -0.04 2.34 2.36 3h2bA1 PRO 93 HA 0.05 0.05 0.37 -0.51 4.44 4.40 3h2bA1 PRO 93 HB2 0.08 0.07 -0.05 -0.04 2.28 2.34 3h2bA1 PRO 93 HB3 0.05 -0.02 0.02 -0.04 2.02 2.04 3h2bA1 PRO 93 HG2 0.03 0.35 0.08 -0.04 2.03 2.45 3h2bA1 PRO 93 HG3 0.04 -0.06 -0.00 -0.04 2.03 1.97 3h2bA1 PRO 93 HD2 0.00 0.11 -0.73 -0.04 3.68 3.03 3h2bA1 PRO 93 HD3 0.02 0.11 -0.02 -0.04 3.65 3.73 3h2bA1 TRP 94 H 0.19 0.28 -0.46 -0.55 7.97 7.44 3h2bA1 TRP 94 HA -0.03 0.04 0.37 -0.75 4.62 4.25 3h2bA1 TRP 94 HB2 -0.05 0.03 0.06 -0.04 3.23 3.22 3h2bA1 TRP 94 HB3 -0.15 0.14 0.14 -0.04 3.23 3.33 3h2bA1 TRP 94 HD1 0.00 -0.01 -0.06 -0.04 7.22 7.11 3h2bA1 TRP 94 HE1 -0.01 -0.03 -0.24 -0.04 10.20 9.87 3h2bA1 TRP 94 HE3 -0.20 0.08 -0.11 -0.04 7.59 7.32 3h2bA1 TRP 94 HZ2 -0.03 0.06 -0.44 -0.04 7.44 6.99 3h2bA1 TRP 94 HZ3 -0.14 -0.04 -0.19 -0.04 7.13 6.71 3h2bA1 TRP 94 HH2 -0.06 -0.10 -0.58 -0.04 7.19 6.41 3h2bA1 ALA 95 H 0.17 0.64 -0.01 -0.55 8.40 8.64 3h2bA1 ALA 95 HA -0.60 -0.02 0.31 -0.75 4.34 3.27 3h2bA1 ALA 95 HB3 -0.39 0.00 0.03 -0.04 1.41 1.00 3h2bA1 THR 96 H -0.04 0.46 -0.38 -0.55 8.28 7.77 3h2bA1 THR 96 HA 0.17 0.04 0.34 -0.75 4.39 4.19 3h2bA1 THR 96 HB 0.02 0.13 0.04 -0.04 4.32 4.47 3h2bA1 THR 96 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.14 3h2bA1 GLY 97 H -0.20 0.40 -0.46 -0.55 8.43 7.62 3h2bA1 GLY 97 HA2 -0.10 -0.00 0.45 -0.51 4.01 3.85 3h2bA1 GLY 97 HA3 -0.18 -0.03 0.29 -0.51 4.01 3.58 3h2bA1 VAL 98 H -0.38 0.40 -0.36 -0.55 8.24 7.34 3h2bA1 VAL 98 HA -0.26 0.05 0.58 -0.75 4.13 3.75 3h2bA1 VAL 98 HB -0.37 0.13 0.12 -0.04 2.12 1.96 3h2bA1 VAL 98 HG13 -0.15 -0.01 -0.44 -0.04 0.97 0.33 3h2bA1 VAL 98 HG23 -1.16 0.01 -0.10 -0.04 0.95 -0.34 3h2bA1 ASP 99 H -0.09 0.20 0.10 -0.55 8.40 8.06 3h2bA1 ASP 99 HA -0.05 0.17 0.67 -0.75 4.63 4.66 3h2bA1 ASP 99 HB2 -0.05 0.06 0.08 -0.04 2.71 2.77 3h2bA1 ASP 99 HB3 -0.04 -0.02 0.23 -0.04 2.70 2.84 3h2bA1 GLY 100 H -0.03 0.61 -0.13 -0.55 8.43 8.33 3h2bA1 GLY 100 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 3h2bA1 GLY 100 HA3 -0.00 0.04 0.48 -0.51 4.01 4.01 3h2bA1 VAL 101 H 0.04 0.11 0.18 -0.55 8.24 8.01 3h2bA1 VAL 101 HA 0.10 0.27 0.62 -0.75 4.13 4.37 3h2bA1 VAL 101 HB 0.11 -0.03 0.15 -0.04 2.12 2.31 3h2bA1 VAL 101 HG13 0.34 0.01 -0.25 -0.04 0.97 1.04 3h2bA1 VAL 101 HG23 0.03 -0.01 0.00 -0.04 0.95 0.93 3h2bA1 ILE 102 H 0.13 0.70 0.45 -0.55 8.25 8.98 3h2bA1 ILE 102 HA 0.16 0.17 0.84 -0.75 4.18 4.60 3h2bA1 ILE 102 HB 0.08 0.01 0.12 -0.04 1.89 2.05 3h2bA1 ILE 102 HG12 -0.13 -0.06 -0.12 -0.04 1.49 1.14 3h2bA1 ILE 102 HG13 -0.03 0.13 -0.07 -0.04 1.21 1.20 3h2bA1 ILE 102 HG23 0.23 -0.04 -0.31 -0.04 0.93 0.77 3h2bA1 ILE 102 HD13 -0.13 0.02 -0.02 -0.04 0.88 0.71 3h2bA1 LEU 103 H 0.03 0.71 0.37 -0.55 8.37 8.94 3h2bA1 LEU 103 HA -0.32 0.20 0.96 -0.75 4.35 4.44 3h2bA1 LEU 103 HB2 -1.52 0.04 -0.04 -0.04 1.64 0.08 3h2bA1 LEU 103 HB3 -0.52 -0.01 0.14 -0.04 1.64 1.22 3h2bA1 LEU 103 HG -2.88 0.07 -0.14 -0.04 1.64 -1.35 3h2bA1 LEU 103 HD13 -0.49 -0.02 -0.28 -0.04 0.93 0.10 3h2bA1 LEU 103 HD23 -0.50 -0.00 -0.25 -0.04 0.89 0.10 3h2bA1 ASP 104 H -0.08 0.77 0.31 -0.55 8.40 8.86 3h2bA1 ASP 104 HA -0.02 0.16 0.73 -0.75 4.63 4.75 3h2bA1 ASP 104 HB2 0.05 0.07 0.04 -0.04 2.71 2.82 3h2bA1 ASP 104 HB3 0.07 -0.13 0.29 -0.04 2.70 2.88 3h2bA1 VAL 105 H -0.08 0.59 0.22 -0.55 8.24 8.42 3h2bA1 VAL 105 HA -0.09 -0.04 0.50 -0.75 4.13 3.75 3h2bA1 VAL 105 HB -0.09 0.01 0.12 -0.04 2.12 2.13 3h2bA1 VAL 105 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.70 3h2bA1 VAL 105 HG23 -0.13 0.04 -0.07 -0.04 0.95 0.75 3h2bA1 GLY 106 H -0.01 0.52 0.47 -0.55 8.43 8.87 3h2bA1 GLY 106 HA2 -0.01 -0.06 0.59 -0.51 4.01 4.02 3h2bA1 GLY 106 HA3 -0.03 0.07 0.71 -0.51 4.01 4.25 3h2bA1 SER 107 H 0.07 0.37 0.13 -0.55 8.46 8.49 3h2bA1 SER 107 HA 0.14 0.10 0.29 -0.75 4.49 4.27 3h2bA1 SER 107 HB2 0.26 -0.12 0.02 -0.04 3.95 4.07 3h2bA1 SER 107 HB3 0.17 0.13 0.14 -0.04 3.93 4.33 3h2bA1 GLY 108 H 0.03 0.03 -0.42 -0.55 8.43 7.53 3h2bA1 GLY 108 HA2 0.02 -0.01 0.23 -0.51 4.01 3.73 3h2bA1 GLY 108 HA3 0.07 0.07 0.31 -0.51 4.01 3.95 3h2bA1 THR 109 H 0.07 0.18 0.18 -0.55 8.28 8.17 3h2bA1 THR 109 HA -0.03 0.12 0.46 -0.75 4.39 4.18 3h2bA1 THR 109 HB 0.00 0.02 0.11 -0.04 4.32 4.41 3h2bA1 THR 109 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.15 3h2bA1 GLY 110 H 0.07 0.51 -0.26 -0.55 8.43 8.20 3h2bA1 GLY 110 HA2 0.19 -0.03 0.19 -0.51 4.01 3.86 3h2bA1 GLY 110 HA3 0.03 0.19 0.45 -0.51 4.01 4.17 3h2bA1 ARG 111 H 0.06 0.10 -0.18 -0.55 8.46 7.89 3h2bA1 ARG 111 HA 0.01 0.26 0.22 -0.75 4.34 4.08 3h2bA1 ARG 111 HB2 -0.30 -0.06 -0.46 -0.04 1.90 1.03 3h2bA1 ARG 111 HB3 -0.07 0.10 -0.32 -0.04 1.80 1.47 3h2bA1 ARG 111 HG2 0.03 -0.06 -0.03 -0.04 1.67 1.56 3h2bA1 ARG 111 HG3 -0.39 -0.09 -0.14 -0.04 1.67 1.01 3h2bA1 ARG 111 HD2 -0.31 -0.04 -0.27 -0.04 3.22 2.56 3h2bA1 ARG 111 HD3 -0.04 0.19 -0.40 -0.04 3.22 2.94 3h2bA1 TRP 112 H 0.15 0.13 -0.17 -0.55 7.97 7.52 3h2bA1 TRP 112 HA 0.01 0.10 0.49 -0.75 4.62 4.46 3h2bA1 TRP 112 HB2 -0.03 0.01 0.00 -0.04 3.23 3.17 3h2bA1 TRP 112 HB3 -0.09 0.05 -0.09 -0.04 3.23 3.06 3h2bA1 TRP 112 HD1 0.04 0.05 -0.05 -0.04 7.22 7.21 3h2bA1 TRP 112 HE1 0.06 0.06 -0.06 -0.04 10.20 10.21 3h2bA1 TRP 112 HE3 -0.01 -0.02 -0.03 -0.04 7.59 7.50 3h2bA1 TRP 112 HZ2 -0.11 -0.03 -0.09 -0.04 7.44 7.17 3h2bA1 TRP 112 HZ3 -0.08 0.03 -0.10 -0.04 7.13 6.94 3h2bA1 TRP 112 HH2 -0.19 -0.08 -0.24 -0.04 7.19 6.64 3h2bA1 THR 113 H 0.21 0.03 -0.35 -0.55 8.28 7.62 3h2bA1 THR 113 HA 0.12 0.06 0.24 -0.75 4.39 4.05 3h2bA1 THR 113 HB 0.32 0.14 -0.06 -0.04 4.32 4.68 3h2bA1 THR 113 HG23 -0.07 0.02 -0.25 -0.04 1.22 0.88 3h2bA1 GLY 114 H -0.17 0.67 -0.14 -0.55 8.43 8.25 3h2bA1 GLY 114 HA2 -0.22 0.06 0.40 -0.51 4.01 3.74 3h2bA1 GLY 114 HA3 -0.87 0.11 0.26 -0.51 4.01 3.00 3h2bA1 HIS 115 H 0.01 0.37 -0.26 -0.55 8.41 7.98 3h2bA1 HIS 115 HA -0.03 0.02 0.36 -0.75 4.63 4.22 3h2bA1 HIS 115 HB2 -0.19 0.05 0.16 -0.04 3.26 3.24 3h2bA1 HIS 115 HB3 0.03 0.02 0.20 -0.04 3.20 3.41 3h2bA1 HIS 115 HD2 0.41 -0.02 -0.12 -0.04 6.97 7.20 3h2bA1 HIS 115 HE1 0.01 -0.00 -0.08 -0.04 7.75 7.64 3h2bA1 LEU 116 H 0.20 0.68 -0.06 -0.55 8.37 8.65 3h2bA1 LEU 116 HA 0.07 0.01 0.35 -0.75 4.35 4.02 3h2bA1 LEU 116 HB2 0.10 0.09 0.01 -0.04 1.64 1.80 3h2bA1 LEU 116 HB3 0.04 -0.01 -0.07 -0.04 1.64 1.56 3h2bA1 LEU 116 HG 0.33 0.03 0.01 -0.04 1.64 1.97 3h2bA1 LEU 116 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.73 3h2bA1 LEU 116 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 3h2bA1 ALA 117 H 0.03 0.43 -0.39 -0.55 8.40 7.92 3h2bA1 ALA 117 HA 0.04 0.29 0.47 -0.75 4.34 4.39 3h2bA1 ALA 117 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 3h2bA1 SER 118 H -0.03 0.63 -0.10 -0.55 8.46 8.41 3h2bA1 SER 118 HA -0.02 0.00 0.40 -0.75 4.49 4.13 3h2bA1 SER 118 HB2 -0.01 -0.10 0.12 -0.04 3.95 3.92 3h2bA1 SER 118 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 3h2bA1 LEU 119 H -0.05 0.31 -0.59 -0.55 8.37 7.50 3h2bA1 LEU 119 HA -0.08 0.07 0.66 -0.75 4.35 4.24 3h2bA1 LEU 119 HB2 0.10 0.11 0.10 -0.04 1.64 1.90 3h2bA1 LEU 119 HB3 -0.05 -0.06 0.12 -0.04 1.64 1.61 3h2bA1 LEU 119 HG -0.34 0.23 -0.05 -0.04 1.64 1.44 3h2bA1 LEU 119 HD13 -0.08 -0.04 -0.07 -0.04 0.93 0.70 3h2bA1 LEU 119 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 3h2bA1 GLY 120 H -0.06 0.53 -0.34 -0.55 8.43 8.01 3h2bA1 GLY 120 HA2 -0.08 -0.01 0.26 -0.51 4.01 3.67 3h2bA1 GLY 120 HA3 -0.16 0.09 0.71 -0.51 4.01 4.13 3h2bA1 HIS 121 H -0.02 0.42 0.01 -0.55 8.41 8.27 3h2bA1 HIS 121 HA -0.02 0.12 0.65 -0.75 4.63 4.62 3h2bA1 HIS 121 HB2 -0.01 -0.02 -0.20 -0.04 3.26 2.99 3h2bA1 HIS 121 HB3 -0.01 0.02 -0.14 -0.04 3.20 3.03 3h2bA1 HIS 121 HD2 -0.05 0.15 -0.13 -0.04 6.97 6.89 3h2bA1 HIS 121 HE1 -0.01 -0.06 -0.07 -0.04 7.75 7.57 3h2bA1 GLN 122 H 0.07 0.22 0.18 -0.55 8.47 8.39 3h2bA1 GLN 122 HA 0.04 0.08 0.58 -0.75 4.36 4.30 3h2bA1 GLN 122 HB2 0.04 0.12 0.13 -0.04 2.15 2.40 3h2bA1 GLN 122 HB3 0.05 -0.07 0.00 -0.04 2.02 1.96 3h2bA1 GLN 122 HG2 0.01 0.08 0.02 -0.04 2.40 2.46 3h2bA1 GLN 122 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 3h2bA1 GLN 122 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 3h2bA1 GLN 122 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 3h2bA1 ILE 123 H 0.04 0.30 0.27 -0.55 8.25 8.31 3h2bA1 ILE 123 HA 0.10 0.17 0.85 -0.75 4.18 4.55 3h2bA1 ILE 123 HB 0.07 0.03 -0.38 -0.04 1.89 1.57 3h2bA1 ILE 123 HG12 0.01 0.02 -0.15 -0.04 1.49 1.32 3h2bA1 ILE 123 HG13 0.05 0.10 -0.08 -0.04 1.21 1.24 3h2bA1 ILE 123 HG23 0.03 0.04 -0.14 -0.04 0.93 0.81 3h2bA1 ILE 123 HD13 0.07 -0.03 -0.17 -0.04 0.88 0.71 3h2bA1 GLU 124 H 0.04 0.66 0.42 -0.55 8.60 9.17 3h2bA1 GLU 124 HA -0.18 0.21 0.89 -0.75 4.29 4.46 3h2bA1 GLU 124 HB2 0.25 -0.02 0.01 -0.04 2.09 2.28 3h2bA1 GLU 124 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 3h2bA1 GLU 124 HG2 0.05 0.04 -0.02 -0.04 2.34 2.38 3h2bA1 GLU 124 HG3 0.23 -0.07 -0.35 -0.04 2.34 2.11 3h2bA1 GLY 125 H -0.29 0.69 0.45 -0.55 8.43 8.73 3h2bA1 GLY 125 HA2 0.03 0.16 1.14 -0.51 4.01 4.83 3h2bA1 GLY 125 HA3 0.24 -0.02 0.36 -0.51 4.01 4.08 3h2bA1 LEU 126 H 0.06 0.58 0.35 -0.55 8.37 8.81 3h2bA1 LEU 126 HA 0.14 0.29 0.93 -0.75 4.35 4.96 3h2bA1 LEU 126 HB2 -0.09 0.09 -0.14 -0.04 1.64 1.46 3h2bA1 LEU 126 HB3 -0.06 -0.11 0.15 -0.04 1.64 1.58 3h2bA1 LEU 126 HG 0.01 0.01 -0.33 -0.04 1.64 1.28 3h2bA1 LEU 126 HD13 0.04 0.01 -0.30 -0.04 0.93 0.64 3h2bA1 LEU 126 HD23 -0.08 -0.01 -0.31 -0.04 0.89 0.44 3h2bA1 GLU 127 H 0.15 0.78 0.30 -0.55 8.60 9.29 3h2bA1 GLU 127 HA 0.05 0.09 0.92 -0.75 4.29 4.60 3h2bA1 GLU 127 HB2 0.07 -0.10 -0.19 -0.04 2.09 1.83 3h2bA1 GLU 127 HB3 0.08 0.10 -0.02 -0.04 1.99 2.10 3h2bA1 GLU 127 HG2 0.00 0.18 -0.10 -0.04 2.34 2.38 3h2bA1 GLU 127 HG3 0.04 -0.00 -0.19 -0.04 2.34 2.15 3h2bA1 PRO 128 HA 0.13 0.12 0.50 -0.51 4.44 4.68 3h2bA1 PRO 128 HB2 0.03 -0.03 -0.03 -0.04 2.28 2.21 3h2bA1 PRO 128 HB3 0.01 0.04 -0.19 -0.04 2.02 1.83 3h2bA1 PRO 128 HG2 0.01 -0.05 0.11 -0.04 2.03 2.07 3h2bA1 PRO 128 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 3h2bA1 PRO 128 HD2 0.00 0.05 0.33 -0.04 3.68 4.02 3h2bA1 PRO 128 HD3 0.02 0.28 0.19 -0.04 3.65 4.10 3h2bA1 ALA 129 H 0.06 0.12 -0.07 -0.55 8.40 7.97 3h2bA1 ALA 129 HA 0.10 0.09 0.40 -0.75 4.34 4.17 3h2bA1 ALA 129 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 3h2bA1 THR 130 H 0.11 0.24 0.23 -0.55 8.28 8.31 3h2bA1 THR 130 HA -0.29 0.12 0.26 -0.75 4.39 3.72 3h2bA1 THR 130 HB 0.02 -0.07 0.13 -0.04 4.32 4.36 3h2bA1 THR 130 HG23 -0.09 0.02 -0.10 -0.04 1.22 1.01 3h2bA1 ARG 131 H 0.01 0.11 -0.06 -0.55 8.46 7.97 3h2bA1 ARG 131 HA -0.02 0.09 0.43 -0.75 4.34 4.08 3h2bA1 ARG 131 HB2 0.02 0.01 0.14 -0.04 1.90 2.02 3h2bA1 ARG 131 HB3 0.04 0.02 0.09 -0.04 1.80 1.91 3h2bA1 ARG 131 HG2 0.01 -0.03 -0.07 -0.04 1.67 1.54 3h2bA1 ARG 131 HG3 0.00 -0.01 0.07 -0.04 1.67 1.69 3h2bA1 ARG 131 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 3h2bA1 ARG 131 HD3 0.03 0.06 0.07 -0.04 3.22 3.34 3h2bA1 LEU 132 H 0.02 0.09 -0.36 -0.55 8.37 7.56 3h2bA1 LEU 132 HA -0.01 0.06 0.40 -0.75 4.35 4.04 3h2bA1 LEU 132 HB2 0.02 0.04 -0.02 -0.04 1.64 1.64 3h2bA1 LEU 132 HB3 0.01 0.01 -0.38 -0.04 1.64 1.24 3h2bA1 LEU 132 HG 0.10 -0.05 -0.13 -0.04 1.64 1.51 3h2bA1 LEU 132 HD13 0.15 0.00 -0.06 -0.04 0.93 0.97 3h2bA1 LEU 132 HD23 0.10 0.01 -0.12 -0.04 0.89 0.84 3h2bA1 VAL 133 H -0.06 0.57 -0.12 -0.55 8.24 8.08 3h2bA1 VAL 133 HA -0.16 0.07 0.31 -0.75 4.13 3.59 3h2bA1 VAL 133 HB -0.01 0.01 -0.09 -0.04 2.12 1.99 3h2bA1 VAL 133 HG13 -0.28 0.04 -0.09 -0.04 0.97 0.59 3h2bA1 VAL 133 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.75 3h2bA1 GLU 134 H -0.10 0.46 -0.24 -0.55 8.60 8.17 3h2bA1 GLU 134 HA -0.07 0.06 0.43 -0.75 4.29 3.96 3h2bA1 GLU 134 HB2 -0.06 0.05 0.10 -0.04 2.09 2.15 3h2bA1 GLU 134 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.90 3h2bA1 GLU 134 HG2 -0.08 -0.02 -0.00 -0.04 2.34 2.19 3h2bA1 GLU 134 HG3 -0.13 0.23 0.09 -0.04 2.34 2.49 3h2bA1 LEU 135 H -0.08 0.40 -0.23 -0.55 8.37 7.91 3h2bA1 LEU 135 HA -0.07 -0.01 0.43 -0.75 4.35 3.95 3h2bA1 LEU 135 HB2 -0.04 0.00 0.14 -0.04 1.64 1.70 3h2bA1 LEU 135 HB3 -0.07 0.10 0.21 -0.04 1.64 1.85 3h2bA1 LEU 135 HG -0.08 0.08 -0.18 -0.04 1.64 1.41 3h2bA1 LEU 135 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.85 3h2bA1 LEU 135 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.78 3h2bA1 ALA 136 H -0.21 0.61 -0.13 -0.55 8.40 8.12 3h2bA1 ALA 136 HA -0.22 0.14 0.39 -0.75 4.34 3.89 3h2bA1 ALA 136 HB3 -0.94 -0.00 -0.13 -0.04 1.41 0.29 3h2bA1 ARG 137 H -0.21 0.44 -0.27 -0.55 8.46 7.87 3h2bA1 ARG 137 HA 0.22 0.14 0.29 -0.75 4.34 4.23 3h2bA1 ARG 137 HB2 -0.01 0.07 0.14 -0.04 1.90 2.06 3h2bA1 ARG 137 HB3 0.07 -0.04 -0.02 -0.04 1.80 1.76 3h2bA1 ARG 137 HG2 0.26 0.01 0.07 -0.04 1.67 1.97 3h2bA1 ARG 137 HG3 0.08 0.08 0.06 -0.04 1.67 1.85 3h2bA1 ARG 137 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 3h2bA1 ARG 137 HD3 0.06 -0.04 0.01 -0.04 3.22 3.21 3h2bA1 GLN 138 H -0.06 0.41 -0.20 -0.55 8.47 8.07 3h2bA1 GLN 138 HA -0.01 0.04 0.47 -0.75 4.36 4.11 3h2bA1 GLN 138 HB2 -0.03 -0.08 0.08 -0.04 2.15 2.08 3h2bA1 GLN 138 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 3h2bA1 GLN 138 HG2 -0.07 0.16 0.17 -0.04 2.40 2.62 3h2bA1 GLN 138 HG3 -0.08 0.05 -0.31 -0.04 2.39 2.01 3h2bA1 GLN 138 HE21 -0.04 -0.07 -0.01 -0.04 6.97 6.81 3h2bA1 GLN 138 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.60 3h2bA1 THR 139 H -0.15 0.47 -0.20 -0.55 8.28 7.85 3h2bA1 THR 139 HA -0.18 -0.01 0.51 -0.75 4.39 3.95 3h2bA1 THR 139 HB -0.59 0.12 0.12 -0.04 4.32 3.93 3h2bA1 THR 139 HG23 -0.49 -0.04 -0.02 -0.04 1.22 0.63 3h2bA1 HIS 140 H -0.05 0.63 -0.19 -0.55 8.41 8.26 3h2bA1 HIS 140 HA 0.08 0.11 0.82 -0.75 4.63 4.88 3h2bA1 HIS 140 HB2 0.40 0.05 0.17 -0.04 3.26 3.83 3h2bA1 HIS 140 HB3 0.16 -0.09 0.10 -0.04 3.20 3.33 3h2bA1 HIS 140 HD2 0.06 0.04 -0.03 -0.04 6.97 7.00 3h2bA1 HIS 140 HE1 0.01 -0.00 -0.23 -0.04 7.75 7.48 3h2bA1 PRO 141 HA 0.10 0.20 0.48 -0.51 4.44 4.71 3h2bA1 PRO 141 HB2 0.04 -0.06 0.02 -0.04 2.28 2.25 3h2bA1 PRO 141 HB3 0.04 0.07 0.12 -0.04 2.02 2.20 3h2bA1 PRO 141 HG2 0.05 -0.05 0.00 -0.04 2.03 1.99 3h2bA1 PRO 141 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 3h2bA1 PRO 141 HD2 0.07 0.08 0.04 -0.04 3.68 3.84 3h2bA1 PRO 141 HD3 0.02 0.33 -0.33 -0.04 3.65 3.62 3h2bA1 SER 142 H 0.10 0.05 -0.43 -0.55 8.46 7.63 3h2bA1 SER 142 HA 0.04 0.10 0.57 -0.75 4.49 4.44 3h2bA1 SER 142 HB2 0.04 -0.04 0.03 -0.04 3.95 3.94 3h2bA1 SER 142 HB3 0.06 0.00 -0.01 -0.04 3.93 3.94 3h2bA1 VAL 143 H 0.11 0.51 -0.20 -0.55 8.24 8.11 3h2bA1 VAL 143 HA -0.10 0.16 0.90 -0.75 4.13 4.34 3h2bA1 VAL 143 HB 0.00 0.09 0.00 -0.04 2.12 2.17 3h2bA1 VAL 143 HG13 -0.60 0.02 -0.18 -0.04 0.97 0.17 3h2bA1 VAL 143 HG23 0.00 -0.03 -0.13 -0.04 0.95 0.75 3h2bA1 THR 144 H -0.22 0.20 0.22 -0.55 8.28 7.93 3h2bA1 THR 144 HA -0.14 0.15 0.66 -0.75 4.39 4.31 3h2bA1 THR 144 HB -0.13 -0.02 0.18 -0.04 4.32 4.31 3h2bA1 THR 144 HG23 -0.32 -0.01 -0.18 -0.04 1.22 0.67 3h2bA1 PHE 145 H -0.02 0.27 0.16 -0.55 8.34 8.20 3h2bA1 PHE 145 HA -0.08 0.09 0.95 -0.75 4.62 4.83 3h2bA1 PHE 145 HB2 -0.00 0.04 0.07 -0.04 3.15 3.21 3h2bA1 PHE 145 HB3 0.01 -0.04 -0.12 -0.04 3.06 2.87 3h2bA1 PHE 145 HD2 0.03 -0.02 -0.14 -0.04 7.28 7.11 3h2bA1 PHE 145 HE2 0.09 0.06 -0.14 -0.04 7.38 7.34 3h2bA1 PHE 145 HZ 0.08 -0.01 -0.12 -0.04 7.32 7.23 3h2bA1 HIS 146 H 0.07 0.86 0.31 -0.55 8.41 9.10 3h2bA1 HIS 146 HA 0.14 0.10 0.68 -0.75 4.63 4.80 3h2bA1 HIS 146 HB2 0.07 -0.04 0.14 -0.04 3.26 3.40 3h2bA1 HIS 146 HB3 0.11 0.01 -0.08 -0.04 3.20 3.20 3h2bA1 HIS 146 HD2 0.08 0.04 -0.12 -0.04 6.97 6.91 3h2bA1 HIS 146 HE1 0.15 0.00 -0.08 -0.04 7.75 7.77 3h2bA1 HIS 147 H 0.27 0.20 0.11 -0.55 8.41 8.45 3h2bA1 HIS 147 HA 0.08 0.34 0.73 -0.75 4.63 5.04 3h2bA1 HIS 147 HB2 0.07 0.02 0.07 -0.04 3.26 3.39 3h2bA1 HIS 147 HB3 0.08 -0.02 0.23 -0.04 3.20 3.45 3h2bA1 HIS 147 HD2 0.04 0.26 0.07 -0.04 6.97 7.30 3h2bA1 HIS 147 HE1 0.03 -0.04 0.01 -0.04 7.75 7.70 3h2bA1 GLY 148 H 0.11 0.32 -0.11 -0.55 8.43 8.19 3h2bA1 GLY 148 HA2 -0.11 0.07 0.39 -0.51 4.01 3.85 3h2bA1 GLY 148 HA3 0.00 0.11 0.20 -0.51 4.01 3.81 3h2bA1 THR 149 H -0.02 0.15 0.12 -0.55 8.28 7.98 3h2bA1 THR 149 HA -0.01 0.22 0.87 -0.75 4.39 4.72 3h2bA1 THR 149 HB -0.01 0.01 0.14 -0.04 4.32 4.41 3h2bA1 THR 149 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 3h2bA1 ILE 150 H -0.02 0.19 0.13 -0.55 8.25 7.99 3h2bA1 ILE 150 HA -0.03 0.14 0.31 -0.75 4.18 3.85 3h2bA1 ILE 150 HB -0.03 -0.06 0.12 -0.04 1.89 1.88 3h2bA1 ILE 150 HG12 -0.05 0.07 -0.01 -0.04 1.49 1.45 3h2bA1 ILE 150 HG13 -0.04 -0.12 0.07 -0.04 1.21 1.08 3h2bA1 ILE 150 HG23 -0.02 0.05 -0.14 -0.04 0.93 0.78 3h2bA1 ILE 150 HD13 -0.06 0.03 -0.05 -0.04 0.88 0.76 3h2bA1 THR 151 H -0.01 0.03 -0.18 -0.55 8.28 7.57 3h2bA1 THR 151 HA 0.00 0.19 0.37 -0.75 4.39 4.20 3h2bA1 THR 151 HB -0.01 0.01 0.06 -0.04 4.32 4.35 3h2bA1 THR 151 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.03 3h2bA1 ASP 152 H -0.01 0.15 -0.45 -0.55 8.40 7.55 3h2bA1 ASP 152 HA 0.00 0.07 0.44 -0.75 4.63 4.39 3h2bA1 ASP 152 HB2 -0.00 0.14 0.12 -0.04 2.71 2.92 3h2bA1 ASP 152 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 3h2bA1 LEU 153 H 0.01 0.43 -0.43 -0.55 8.37 7.83 3h2bA1 LEU 153 HA 0.07 -0.04 0.35 -0.75 4.35 3.98 3h2bA1 LEU 153 HB2 0.04 0.18 0.10 -0.04 1.64 1.92 3h2bA1 LEU 153 HB3 0.12 0.15 0.04 -0.04 1.64 1.89 3h2bA1 LEU 153 HG -0.01 -0.10 0.00 -0.04 1.64 1.48 3h2bA1 LEU 153 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 3h2bA1 LEU 153 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.77 3h2bA1 SER 154 H 0.02 0.26 -0.38 -0.55 8.46 7.82 3h2bA1 SER 154 HA 0.03 0.18 0.36 -0.75 4.49 4.30 3h2bA1 SER 154 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 3h2bA1 SER 154 HB3 0.01 -0.01 0.10 -0.04 3.93 3.99 3h2bA1 ASP 155 H 0.02 0.38 -0.41 -0.55 8.40 7.84 3h2bA1 ASP 155 HA 0.01 0.01 0.45 -0.75 4.63 4.34 3h2bA1 ASP 155 HB2 0.02 0.16 0.11 -0.04 2.71 2.95 3h2bA1 ASP 155 HB3 0.01 -0.09 0.04 -0.04 2.70 2.62 3h2bA1 SER 156 H 0.03 0.37 -0.19 -0.55 8.46 8.13 3h2bA1 SER 156 HA 0.00 0.16 0.94 -0.75 4.49 4.83 3h2bA1 SER 156 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.84 3h2bA1 SER 156 HB3 0.05 0.09 0.09 -0.04 3.93 4.12 3h2bA1 PRO 157 HA -0.02 0.21 0.49 -0.51 4.44 4.62 3h2bA1 PRO 157 HB2 -0.04 -0.01 0.07 -0.04 2.28 2.25 3h2bA1 PRO 157 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 3h2bA1 PRO 157 HG2 -0.05 -0.00 -0.05 -0.04 2.03 1.88 3h2bA1 PRO 157 HG3 -0.03 -0.02 0.05 -0.04 2.03 1.99 3h2bA1 PRO 157 HD2 -0.03 0.01 0.22 -0.04 3.68 3.85 3h2bA1 PRO 157 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 3h2bA1 LYS 158 H -0.08 -0.07 -0.46 -0.55 8.42 7.26 3h2bA1 LYS 158 HA -0.25 -0.03 0.36 -0.75 4.32 3.65 3h2bA1 LYS 158 HB2 -0.22 0.02 -0.04 -0.04 1.87 1.59 3h2bA1 LYS 158 HB3 -0.83 0.03 -0.07 -0.04 1.79 0.89 3h2bA1 LYS 158 HG2 -0.24 0.00 0.00 -0.04 1.46 1.18 3h2bA1 LYS 158 HG3 -0.13 -0.06 0.00 -0.04 1.46 1.23 3h2bA1 LYS 158 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.53 3h2bA1 LYS 158 HD3 -0.06 -0.00 -0.03 -0.04 1.68 1.54 3h2bA1 LYS 158 HE2 -0.26 0.05 -0.09 -0.04 2.99 2.65 3h2bA1 LYS 158 HE3 -0.15 -0.00 -0.05 -0.04 2.99 2.75 3h2bA1 ARG 159 H -0.45 0.10 0.18 -0.55 8.46 7.75 3h2bA1 ARG 159 HA 0.01 0.37 0.73 -0.75 4.34 4.70 3h2bA1 ARG 159 HB2 -0.11 -0.15 -0.03 -0.04 1.90 1.57 3h2bA1 ARG 159 HB3 -0.00 0.01 -0.22 -0.04 1.80 1.54 3h2bA1 ARG 159 HG2 0.02 0.22 -0.20 -0.04 1.67 1.67 3h2bA1 ARG 159 HG3 -0.05 0.06 -0.30 -0.04 1.67 1.34 3h2bA1 ARG 159 HD2 -0.02 -0.17 -0.14 -0.04 3.22 2.85 3h2bA1 ARG 159 HD3 0.02 0.12 -0.43 -0.04 3.22 2.89 3h2bA1 TRP 160 H 0.42 0.86 0.37 -0.55 7.97 9.07 3h2bA1 TRP 160 HA 0.02 0.09 0.96 -0.75 4.62 4.93 3h2bA1 TRP 160 HB2 0.05 0.12 0.07 -0.04 3.23 3.43 3h2bA1 TRP 160 HB3 0.05 0.07 0.16 -0.04 3.23 3.46 3h2bA1 TRP 160 HD1 0.04 -0.01 -0.48 -0.04 7.22 6.73 3h2bA1 TRP 160 HE1 0.08 -0.06 -0.16 -0.04 10.20 10.02 3h2bA1 TRP 160 HE3 0.02 0.41 -0.00 -0.04 7.59 7.97 3h2bA1 TRP 160 HZ2 -0.06 -0.06 -0.14 -0.04 7.44 7.14 3h2bA1 TRP 160 HZ3 -0.03 0.17 -0.13 -0.04 7.13 7.10 3h2bA1 TRP 160 HH2 -0.16 -0.05 -0.13 -0.04 7.19 6.81 3h2bA1 ALA 161 H 0.18 0.39 0.26 -0.55 8.40 8.68 3h2bA1 ALA 161 HA 0.07 0.07 0.60 -0.75 4.34 4.33 3h2bA1 ALA 161 HB3 0.01 -0.00 -0.13 -0.04 1.41 1.25 3h2bA1 GLY 162 H 0.22 0.29 0.03 -0.55 8.43 8.42 3h2bA1 GLY 162 HA2 0.20 0.27 0.74 -0.51 4.01 4.71 3h2bA1 GLY 162 HA3 0.02 -0.02 0.24 -0.51 4.01 3.73 3h2bA1 LEU 163 H 0.43 0.75 0.34 -0.55 8.37 9.34 3h2bA1 LEU 163 HA 0.10 0.20 1.13 -0.75 4.35 5.04 3h2bA1 LEU 163 HB2 0.04 -0.05 0.12 -0.04 1.64 1.71 3h2bA1 LEU 163 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.53 3h2bA1 LEU 163 HG 0.20 -0.02 -0.32 -0.04 1.64 1.46 3h2bA1 LEU 163 HD13 0.15 0.05 -0.20 -0.04 0.93 0.88 3h2bA1 LEU 163 HD23 0.04 0.04 -0.15 -0.04 0.89 0.78 3h2bA1 LEU 164 H 0.00 0.68 0.35 -0.55 8.37 8.85 3h2bA1 LEU 164 HA -0.50 0.24 0.95 -0.75 4.35 4.28 3h2bA1 LEU 164 HB2 -0.15 0.03 -0.06 -0.04 1.64 1.41 3h2bA1 LEU 164 HB3 -0.05 -0.05 0.14 -0.04 1.64 1.63 3h2bA1 LEU 164 HG -0.19 -0.09 -0.22 -0.04 1.64 1.09 3h2bA1 LEU 164 HD13 -0.67 0.05 -0.04 -0.04 0.93 0.22 3h2bA1 LEU 164 HD23 -0.31 -0.02 -0.11 -0.04 0.89 0.41 3h2bA1 ALA 165 H -0.20 0.83 0.18 -0.55 8.40 8.67 3h2bA1 ALA 165 HA -0.06 0.25 0.94 -0.75 4.34 4.72 3h2bA1 ALA 165 HB3 -0.15 -0.01 0.01 -0.04 1.41 1.21 3h2bA1 TRP 166 H 0.13 0.21 -0.07 -0.55 7.97 7.69 3h2bA1 TRP 166 HA -0.40 0.22 0.74 -0.75 4.62 4.42 3h2bA1 TRP 166 HB2 -0.28 -0.04 0.03 -0.04 3.23 2.90 3h2bA1 TRP 166 HB3 -0.01 -0.00 0.15 -0.04 3.23 3.33 3h2bA1 TRP 166 HD1 0.32 -0.01 -0.05 -0.04 7.22 7.44 3h2bA1 TRP 166 HE1 0.21 -0.04 -0.04 -0.04 10.20 10.29 3h2bA1 TRP 166 HE3 -0.47 0.04 -0.36 -0.04 7.59 6.76 3h2bA1 TRP 166 HZ2 -0.22 -0.06 -0.03 -0.04 7.44 7.08 3h2bA1 TRP 166 HZ3 -0.42 -0.00 -0.17 -0.04 7.13 6.50 3h2bA1 TRP 166 HH2 -0.58 -0.02 -0.08 -0.04 7.19 6.47 3h2bA1 TYR 167 H -0.66 0.61 0.35 -0.55 8.29 8.03 3h2bA1 TYR 167 HA -0.36 0.12 0.37 -0.75 4.56 3.94 3h2bA1 TYR 167 HB2 -0.10 0.19 -0.02 -0.04 3.06 3.09 3h2bA1 TYR 167 HB3 -0.20 -0.06 0.21 -0.04 2.98 2.88 3h2bA1 TYR 167 HD2 -0.60 -0.00 -0.15 -0.04 7.15 6.36 3h2bA1 TYR 167 HE2 -0.45 0.01 -0.04 -0.04 6.85 6.32 3h2bA1 SER 168 H -0.10 0.19 -0.43 -0.55 8.46 7.58 3h2bA1 SER 168 HA -0.05 0.16 0.80 -0.75 4.49 4.64 3h2bA1 SER 168 HB2 -0.06 -0.15 0.14 -0.04 3.95 3.83 3h2bA1 SER 168 HB3 -0.02 0.17 0.14 -0.04 3.93 4.18 3h2bA1 LEU 169 H -0.14 0.14 -0.15 -0.55 8.37 7.67 3h2bA1 LEU 169 HA -0.08 0.19 0.86 -0.75 4.35 4.57 3h2bA1 LEU 169 HB2 -0.23 0.08 -0.02 -0.04 1.64 1.44 3h2bA1 LEU 169 HB3 -0.22 0.01 0.07 -0.04 1.64 1.46 3h2bA1 LEU 169 HG -0.16 -0.08 -0.21 -0.04 1.64 1.15 3h2bA1 LEU 169 HD13 -0.25 0.03 -0.11 -0.04 0.93 0.56 3h2bA1 LEU 169 HD23 -0.11 0.04 -0.16 -0.04 0.89 0.61 3h2bA1 ILE 170 H -0.15 0.15 -0.22 -0.55 8.25 7.48 3h2bA1 ILE 170 HA -0.01 0.12 0.41 -0.75 4.18 3.95 3h2bA1 ILE 170 HB -0.06 -0.00 0.12 -0.04 1.89 1.91 3h2bA1 ILE 170 HG12 -0.27 0.07 -0.01 -0.04 1.49 1.24 3h2bA1 ILE 170 HG13 -0.94 0.02 -0.22 -0.04 1.21 0.04 3h2bA1 ILE 170 HG23 -0.52 -0.04 0.08 -0.04 0.93 0.41 3h2bA1 ILE 170 HD13 -0.17 -0.00 0.01 -0.04 0.88 0.67 3h2bA1 HIS 171 H -0.01 0.05 -0.45 -0.55 8.41 7.46 3h2bA1 HIS 171 HA 0.21 0.31 0.65 -0.75 4.63 5.05 3h2bA1 HIS 171 HB2 0.05 -0.05 -0.01 -0.04 3.26 3.22 3h2bA1 HIS 171 HB3 0.08 0.00 0.03 -0.04 3.20 3.27 3h2bA1 HIS 171 HD2 0.08 -0.00 -0.07 -0.04 6.97 6.93 3h2bA1 HIS 171 HE1 -0.86 -0.08 -0.07 -0.04 7.75 6.69 3h2bA1 GLY 173 HA2 -0.82 0.07 0.12 -0.51 4.01 2.87 3h2bA1 GLY 173 HA3 -0.81 -0.01 0.17 -0.51 4.01 2.85 3h2bA1 PRO 174 HA 0.45 0.07 0.39 -0.51 4.44 4.83 3h2bA1 PRO 174 HB2 -0.05 0.04 0.01 -0.04 2.28 2.24 3h2bA1 PRO 174 HB3 -0.28 0.03 0.10 -0.04 2.02 1.83 3h2bA1 PRO 174 HG2 -0.10 0.00 0.02 -0.04 2.03 1.91 3h2bA1 PRO 174 HG3 -0.17 0.07 0.04 -0.04 2.03 1.93 3h2bA1 PRO 174 HD2 -0.36 0.12 0.13 -0.04 3.68 3.52 3h2bA1 PRO 174 HD3 -0.47 0.16 0.09 -0.04 3.65 3.39 3h2bA1 GLY 175 H -0.04 0.10 -0.46 -0.55 8.43 7.48 3h2bA1 GLY 175 HA2 0.02 0.16 0.65 -0.51 4.01 4.32 3h2bA1 GLY 175 HA3 -0.00 -0.00 0.26 -0.51 4.01 3.75 3h2bA1 GLU 176 H 0.03 0.51 -0.17 -0.55 8.60 8.42 3h2bA1 GLU 176 HA -0.00 0.16 0.93 -0.75 4.29 4.63 3h2bA1 GLU 176 HB2 -0.00 -0.04 -0.19 -0.04 2.09 1.81 3h2bA1 GLU 176 HB3 -0.00 0.18 -0.10 -0.04 1.99 2.02 3h2bA1 GLU 176 HG2 -0.01 -0.07 -0.14 -0.04 2.34 2.08 3h2bA1 GLU 176 HG3 0.00 -0.01 0.00 -0.04 2.34 2.29 3h2bA1 LEU 177 H 0.03 0.56 0.15 -0.55 8.37 8.57 3h2bA1 LEU 177 HA -0.14 0.01 0.34 -0.75 4.35 3.81 3h2bA1 LEU 177 HB2 -0.24 0.11 0.06 -0.04 1.64 1.52 3h2bA1 LEU 177 HB3 -0.30 0.03 0.02 -0.04 1.64 1.35 3h2bA1 LEU 177 HG -0.52 -0.03 -0.29 -0.04 1.64 0.76 3h2bA1 LEU 177 HD13 -0.40 0.00 -0.03 -0.04 0.93 0.47 3h2bA1 LEU 177 HD23 -1.88 0.01 -0.11 -0.04 0.89 -1.13 3h2bA1 PRO 178 HA -0.08 0.10 0.36 -0.51 4.44 4.31 3h2bA1 PRO 178 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.20 3h2bA1 PRO 178 HB3 -0.00 0.05 0.02 -0.04 2.02 2.05 3h2bA1 PRO 178 HG2 0.07 0.21 0.08 -0.04 2.03 2.35 3h2bA1 PRO 178 HG3 0.05 -0.01 0.05 -0.04 2.03 2.08 3h2bA1 PRO 178 HD2 0.03 0.03 -0.35 -0.04 3.68 3.35 3h2bA1 PRO 178 HD3 0.08 0.06 0.05 -0.04 3.65 3.80 3h2bA1 ASP 179 H -0.02 0.23 -0.30 -0.55 8.40 7.76 3h2bA1 ASP 179 HA -0.01 0.11 0.55 -0.75 4.63 4.53 3h2bA1 ASP 179 HB2 -0.01 0.09 0.04 -0.04 2.71 2.78 3h2bA1 ASP 179 HB3 -0.01 -0.01 0.00 -0.04 2.70 2.64 3h2bA1 ALA 180 H -0.05 0.40 -0.21 -0.55 8.40 8.00 3h2bA1 ALA 180 HA -0.03 -0.01 0.50 -0.75 4.34 4.05 3h2bA1 ALA 180 HB3 -0.07 0.02 0.05 -0.04 1.41 1.36 3h2bA1 LEU 181 H -0.07 0.57 -0.18 -0.55 8.37 8.15 3h2bA1 LEU 181 HA 0.00 0.00 0.35 -0.75 4.35 3.95 3h2bA1 LEU 181 HB2 -0.04 0.19 0.05 -0.04 1.64 1.80 3h2bA1 LEU 181 HB3 0.08 -0.01 -0.05 -0.04 1.64 1.61 3h2bA1 LEU 181 HG -0.20 0.13 -0.06 -0.04 1.64 1.46 3h2bA1 LEU 181 HD13 -0.26 -0.03 -0.25 -0.04 0.93 0.35 3h2bA1 LEU 181 HD23 -0.23 -0.02 -0.12 -0.04 0.89 0.47 3h2bA1 VAL 182 H -0.00 0.19 -0.32 -0.55 8.24 7.56 3h2bA1 VAL 182 HA -0.00 0.17 0.49 -0.75 4.13 4.03 3h2bA1 VAL 182 HB -0.01 0.03 0.16 -0.04 2.12 2.27 3h2bA1 VAL 182 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.79 3h2bA1 VAL 182 HG23 -0.01 0.07 0.05 -0.04 0.95 1.01 3h2bA1 ALA 183 H 0.01 0.37 -0.21 -0.55 8.40 8.02 3h2bA1 ALA 183 HA 0.02 0.04 0.32 -0.75 4.34 3.97 3h2bA1 ALA 183 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 3h2bA1 LEU 184 H 0.06 0.29 -0.39 -0.55 8.37 7.78 3h2bA1 LEU 184 HA 0.08 -0.03 0.35 -0.75 4.35 4.00 3h2bA1 LEU 184 HB2 0.09 0.04 0.11 -0.04 1.64 1.84 3h2bA1 LEU 184 HB3 0.22 0.01 -0.14 -0.04 1.64 1.68 3h2bA1 LEU 184 HG -0.02 -0.04 -0.09 -0.04 1.64 1.45 3h2bA1 LEU 184 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.78 3h2bA1 LEU 184 HD23 -0.11 -0.02 -0.14 -0.04 0.89 0.57 3h2bA1 ARG 185 H 0.15 0.47 -0.24 -0.55 8.46 8.29 3h2bA1 ARG 185 HA -0.13 -0.09 0.12 -0.75 4.34 3.49 3h2bA1 ARG 185 HB2 -0.41 -0.00 0.08 -0.04 1.90 1.53 3h2bA1 ARG 185 HB3 -0.11 0.14 0.22 -0.04 1.80 2.01 3h2bA1 ARG 185 HG2 -0.28 0.07 0.18 -0.04 1.67 1.60 3h2bA1 ARG 185 HG3 -0.19 -0.06 0.12 -0.04 1.67 1.50 3h2bA1 ARG 185 HD2 -0.56 -0.02 0.04 -0.04 3.22 2.64 3h2bA1 ARG 185 HD3 -1.15 -0.00 -0.10 -0.04 3.22 1.93 3h2bA1 ALA 187 HA 0.20 0.03 0.32 -0.75 4.34 4.13 3h2bA1 ALA 187 HB3 0.25 -0.06 0.09 -0.04 1.41 1.65 3h2bA1 VAL 188 H 0.12 0.56 -0.60 -0.55 8.24 7.77 3h2bA1 VAL 188 HA 0.23 0.13 1.12 -0.75 4.13 4.84 3h2bA1 VAL 188 HB 0.25 -0.07 -0.24 -0.04 2.12 2.02 3h2bA1 VAL 188 HG13 0.18 0.03 -0.15 -0.04 0.97 0.99 3h2bA1 VAL 188 HG23 0.20 0.00 -0.19 -0.04 0.95 0.92 3h2bA1 GLU 189 H 0.10 0.50 0.25 -0.55 8.60 8.91 3h2bA1 GLU 189 HA 0.01 0.01 0.43 -0.75 4.29 3.99 3h2bA1 GLU 189 HB2 0.04 -0.02 0.08 -0.04 2.09 2.15 3h2bA1 GLU 189 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 3h2bA1 GLU 189 HG2 0.02 0.09 -0.27 -0.04 2.34 2.14 3h2bA1 GLU 189 HG3 -0.01 -0.05 -0.08 -0.04 2.34 2.16 3h2bA1 ASP 190 H -0.00 0.03 0.19 -0.55 8.40 8.07 3h2bA1 ASP 190 HA -0.02 0.22 0.47 -0.75 4.63 4.55 3h2bA1 ASP 190 HB2 -0.01 -0.09 0.17 -0.04 2.71 2.73 3h2bA1 ASP 190 HB3 -0.02 -0.02 0.09 -0.04 2.70 2.71 3h2bA1 GLY 191 H 0.01 0.51 0.15 -0.55 8.43 8.55 3h2bA1 GLY 191 HA2 0.03 0.07 0.38 -0.51 4.01 3.98 3h2bA1 GLY 191 HA3 0.02 -0.02 0.59 -0.51 4.01 4.08 3h2bA1 GLY 192 H 0.05 0.57 -0.28 -0.55 8.43 8.23 3h2bA1 GLY 192 HA2 0.05 0.04 0.45 -0.51 4.01 4.03 3h2bA1 GLY 192 HA3 0.11 0.09 0.31 -0.51 4.01 4.01 3h2bA1 GLY 193 H 0.10 0.35 0.37 -0.55 8.43 8.70 3h2bA1 GLY 193 HA2 0.23 0.30 1.08 -0.51 4.01 5.11 3h2bA1 GLY 193 HA3 0.21 -0.02 0.36 -0.51 4.01 4.05 3h2bA1 LEU 194 H 0.29 0.57 0.39 -0.55 8.37 9.08 3h2bA1 LEU 194 HA 0.13 0.25 1.00 -0.75 4.35 4.98 3h2bA1 LEU 194 HB2 -0.24 0.08 -0.14 -0.04 1.64 1.30 3h2bA1 LEU 194 HB3 -0.24 -0.05 0.02 -0.04 1.64 1.33 3h2bA1 LEU 194 HG -0.31 -0.06 -0.35 -0.04 1.64 0.89 3h2bA1 LEU 194 HD13 -0.26 0.04 -0.05 -0.04 0.93 0.62 3h2bA1 LEU 194 HD23 -0.91 -0.01 -0.18 -0.04 0.89 -0.26 3h2bA1 LEU 195 H -0.50 0.73 0.32 -0.55 8.37 8.38 3h2bA1 LEU 195 HA -0.39 0.31 0.92 -0.75 4.35 4.44 3h2bA1 LEU 195 HB2 -2.12 0.03 -0.04 -0.04 1.64 -0.54 3h2bA1 LEU 195 HB3 -2.12 -0.02 0.09 -0.04 1.64 -0.45 3h2bA1 LEU 195 HG -0.35 -0.04 -0.05 -0.04 1.64 1.16 3h2bA1 LEU 195 HD13 -0.06 0.04 -0.06 -0.04 0.93 0.81 3h2bA1 LEU 195 HD23 -0.76 -0.01 -0.08 -0.04 0.89 -0.01 3h2bA1 SER 197 HA -0.46 0.04 0.59 -0.75 4.49 3.91 3h2bA1 SER 197 HB2 -1.86 0.09 0.16 -0.04 3.95 2.30 3h2bA1 SER 197 HB3 -2.67 -0.05 0.12 -0.04 3.93 1.28 3h2bA1 PHE 198 H -0.64 0.64 0.35 -0.55 8.34 8.14 3h2bA1 PHE 198 HA -0.52 0.02 0.66 -0.75 4.62 4.02 3h2bA1 PHE 198 HB2 -0.20 -0.02 0.13 -0.04 3.15 3.01 3h2bA1 PHE 198 HB3 -0.33 0.09 -0.21 -0.04 3.06 2.57 3h2bA1 PHE 198 HD2 -0.15 0.12 -0.28 -0.04 7.28 6.93 3h2bA1 PHE 198 HE2 -0.16 0.05 -0.25 -0.04 7.38 6.98 3h2bA1 PHE 198 HZ -0.15 -0.04 -0.16 -0.04 7.32 6.92 3h2bA1 PHE 199 H 0.11 0.23 0.24 -0.55 8.34 8.36 3h2bA1 PHE 199 HA -0.10 0.31 0.89 -0.75 4.62 4.96 3h2bA1 PHE 199 HB2 0.10 0.20 0.18 -0.04 3.15 3.59 3h2bA1 PHE 199 HB3 0.02 0.04 0.03 -0.04 3.06 3.11 3h2bA1 PHE 199 HD2 -0.08 0.06 -0.12 -0.04 7.28 7.09 3h2bA1 PHE 199 HE2 -0.36 -0.02 -0.03 -0.04 7.38 6.93 3h2bA1 PHE 199 HZ -0.19 -0.00 -0.01 -0.04 7.32 7.08 3h2bA1 SER 200 H -0.04 0.73 0.31 -0.55 8.46 8.92 3h2bA1 SER 200 HA 0.00 0.15 0.93 -0.75 4.49 4.82 3h2bA1 SER 200 HB2 -0.74 -0.03 -0.08 -0.04 3.95 3.06 3h2bA1 SER 200 HB3 -1.99 0.02 -0.04 -0.04 3.93 1.89 3h2bA1 GLY 201 H -0.48 0.25 0.01 -0.55 8.43 7.67 3h2bA1 GLY 201 HA2 0.13 0.11 0.29 -0.51 4.01 4.04 3h2bA1 GLY 201 HA3 0.02 0.13 0.36 -0.51 4.01 4.01 3h2bA1 PRO 202 HA 0.05 0.05 0.53 -0.51 4.44 4.57 3h2bA1 PRO 202 HB2 0.05 0.01 0.03 -0.04 2.28 2.33 3h2bA1 PRO 202 HB3 0.11 0.02 0.10 -0.04 2.02 2.21 3h2bA1 PRO 202 HG2 0.04 0.04 0.04 -0.04 2.03 2.11 3h2bA1 PRO 202 HG3 0.08 0.05 0.06 -0.04 2.03 2.18 3h2bA1 PRO 202 HD2 0.09 0.17 0.21 -0.04 3.68 4.12 3h2bA1 PRO 202 HD3 0.22 0.16 0.15 -0.04 3.65 4.14 3h2bA1 SER 203 H -0.01 0.24 -0.19 -0.55 8.46 7.96 3h2bA1 SER 203 HA -0.05 0.10 0.65 -0.75 4.49 4.44 3h2bA1 SER 203 HB2 -0.05 0.03 -0.01 -0.04 3.95 3.89 3h2bA1 SER 203 HB3 -0.02 0.05 -0.15 -0.04 3.93 3.77 3h2bA1 LEU 204 H -0.13 0.09 0.11 -0.55 8.37 7.90 3h2bA1 LEU 204 HA -0.29 0.48 0.68 -0.75 4.35 4.47 3h2bA1 LEU 204 HB2 -0.32 -0.10 0.20 -0.04 1.64 1.39 3h2bA1 LEU 204 HB3 -0.32 -0.03 0.21 -0.04 1.64 1.45 3h2bA1 LEU 204 HG -1.20 0.03 0.13 -0.04 1.64 0.56 3h2bA1 LEU 204 HD13 -1.15 -0.03 0.02 -0.04 0.93 -0.28 3h2bA1 LEU 204 HD23 -0.86 0.02 -0.10 -0.04 0.89 -0.08 3h2bA1 GLU 205 H -0.09 0.41 0.39 -0.55 8.60 8.77 3h2bA1 GLU 205 HA -0.02 0.12 0.77 -0.75 4.29 4.40 3h2bA1 GLU 205 HB2 -0.02 0.06 0.05 -0.04 2.09 2.13 3h2bA1 GLU 205 HB3 -0.03 -0.06 -0.27 -0.04 1.99 1.59 3h2bA1 GLU 205 HG2 -0.03 0.16 -0.01 -0.04 2.34 2.42 3h2bA1 GLU 205 HG3 -0.02 0.06 -0.12 -0.04 2.34 2.22 3h2bA1 PRO 206 HA -0.49 0.37 0.64 -0.51 4.44 4.45 3h2bA1 PRO 206 HB2 -0.25 0.02 0.12 -0.04 2.28 2.14 3h2bA1 PRO 206 HB3 -0.37 0.00 0.07 -0.04 2.02 1.68 3h2bA1 PRO 206 HG2 -0.06 0.04 0.09 -0.04 2.03 2.06 3h2bA1 PRO 206 HG3 -0.03 0.00 0.07 -0.04 2.03 2.04 3h2bA1 PRO 206 HD2 -0.02 0.08 0.21 -0.04 3.68 3.90 3h2bA1 PRO 206 HD3 0.03 0.11 0.15 -0.04 3.65 3.91 3h2bA1 TYR 208 HA -0.00 -0.10 0.22 -0.75 4.56 3.93 3h2bA1 TYR 208 HB2 -0.02 -0.02 0.04 -0.04 3.06 3.01 3h2bA1 TYR 208 HB3 -0.04 -0.00 0.04 -0.04 2.98 2.94 3h2bA1 TYR 208 HD2 -0.03 -0.00 -0.14 -0.04 7.15 6.94 3h2bA1 TYR 208 HE2 -0.03 0.02 -0.12 -0.04 6.85 6.67 3h2bA1 HIS 209 H -0.66 0.23 -0.02 -0.55 8.41 7.41 3h2bA1 HIS 209 HA -0.50 0.12 0.48 -0.75 4.63 3.98 3h2bA1 HIS 209 HB2 -0.10 0.11 -0.13 -0.04 3.26 3.10 3h2bA1 HIS 209 HB3 -0.03 0.37 -0.00 -0.04 3.20 3.50 3h2bA1 HIS 209 HD2 0.11 0.05 0.04 -0.04 6.97 7.13 3h2bA1 HIS 209 HE1 -0.21 -0.02 0.00 -0.04 7.75 7.48 3h2bA1 PRO 210 HA -0.10 0.06 0.36 -0.51 4.44 4.24 3h2bA1 PRO 210 HB2 0.16 -0.01 0.05 -0.04 2.28 2.44 3h2bA1 PRO 210 HB3 0.09 0.05 0.05 -0.04 2.02 2.17 3h2bA1 PRO 210 HG2 -0.06 0.08 0.07 -0.04 2.03 2.07 3h2bA1 PRO 210 HG3 0.01 0.03 0.05 -0.04 2.03 2.09 3h2bA1 PRO 210 HD2 -1.09 0.09 0.17 -0.04 3.68 2.81 3h2bA1 PRO 210 HD3 -0.57 0.17 0.13 -0.04 3.65 3.33 3h2bA1 VAL 211 H 0.19 0.06 -0.21 -0.55 8.24 7.73 3h2bA1 VAL 211 HA -0.28 0.06 0.43 -0.75 4.13 3.60 3h2bA1 VAL 211 HB -0.39 -0.01 0.05 -0.04 2.12 1.73 3h2bA1 VAL 211 HG13 -0.63 -0.02 -0.18 -0.04 0.97 0.10 3h2bA1 VAL 211 HG23 -1.82 0.00 -0.08 -0.04 0.95 -0.98 3h2bA1 ALA 212 H 0.03 0.24 -0.06 -0.55 8.40 8.06 3h2bA1 ALA 212 HA -0.06 0.09 0.41 -0.75 4.34 4.03 3h2bA1 ALA 212 HB3 -0.23 0.01 -0.06 -0.04 1.41 1.08 3h2bA1 THR 213 H 0.01 0.06 0.11 -0.55 8.28 7.91 3h2bA1 THR 213 HA -0.03 -0.00 0.38 -0.75 4.39 3.98 3h2bA1 THR 213 HB 0.01 0.00 0.07 -0.04 4.32 4.36 3h2bA1 THR 213 HG23 -0.35 0.06 0.01 -0.04 1.22 0.89 3h2bA1 ALA 214 H -0.09 0.11 0.21 -0.55 8.40 8.08 3h2bA1 ALA 214 HA 0.06 0.21 0.78 -0.75 4.34 4.63 3h2bA1 ALA 214 HB3 0.07 0.00 -0.02 -0.04 1.41 1.42 3h2bA1 TYR 215 H 0.32 0.51 0.33 -0.55 8.29 8.89 3h2bA1 TYR 215 HA 0.06 0.17 1.06 -0.75 4.56 5.10 3h2bA1 TYR 215 HB2 0.33 0.03 -0.01 -0.04 3.06 3.36 3h2bA1 TYR 215 HB3 -0.09 0.01 -0.12 -0.04 2.98 2.73 3h2bA1 TYR 215 HD2 0.02 0.01 -0.31 -0.04 7.15 6.84 3h2bA1 TYR 215 HE2 0.04 0.04 -0.25 -0.04 6.85 6.64 3h2bA1 ARG 216 H 0.07 0.74 0.35 -0.55 8.46 9.07 3h2bA1 ARG 216 HA 0.27 0.22 0.63 -0.75 4.34 4.71 3h2bA1 ARG 216 HB2 0.01 -0.05 0.14 -0.04 1.90 1.96 3h2bA1 ARG 216 HB3 0.05 -0.03 -0.43 -0.04 1.80 1.34 3h2bA1 ARG 216 HG2 0.10 -0.03 -0.18 -0.04 1.67 1.52 3h2bA1 ARG 216 HG3 0.03 0.05 -0.08 -0.04 1.67 1.63 3h2bA1 ARG 216 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.10 3h2bA1 ARG 216 HD3 0.07 0.19 -0.04 -0.04 3.22 3.40 3h2bA1 TRP 217 H 0.40 0.85 0.36 -0.55 7.97 9.03 3h2bA1 TRP 217 HA -0.01 0.14 0.93 -0.75 4.62 4.93 3h2bA1 TRP 217 HB2 -0.05 0.05 0.07 -0.04 3.23 3.26 3h2bA1 TRP 217 HB3 -0.16 -0.04 -0.09 -0.04 3.23 2.89 3h2bA1 TRP 217 HD1 0.06 0.14 -0.30 -0.04 7.22 7.08 3h2bA1 TRP 217 HE1 -0.07 0.06 -0.14 -0.04 10.20 10.01 3h2bA1 TRP 217 HE3 -0.12 -0.06 -0.24 -0.04 7.59 7.13 3h2bA1 TRP 217 HZ2 -0.17 -0.01 -0.66 -0.04 7.44 6.56 3h2bA1 TRP 217 HZ3 -0.09 0.04 -0.17 -0.04 7.13 6.88 3h2bA1 TRP 217 HH2 -0.10 0.01 -0.05 -0.04 7.19 7.01 3h2bA1 PRO 218 HA -0.14 0.14 0.55 -0.51 4.44 4.47 3h2bA1 PRO 218 HB2 -0.02 -0.20 -0.01 -0.04 2.28 2.00 3h2bA1 PRO 218 HB3 -0.05 0.14 0.04 -0.04 2.02 2.11 3h2bA1 PRO 218 HG2 -0.07 -0.05 -0.17 -0.04 2.03 1.69 3h2bA1 PRO 218 HG3 -0.07 0.17 -0.58 -0.04 2.03 1.50 3h2bA1 PRO 218 HD2 -0.12 0.01 0.11 -0.04 3.68 3.64 3h2bA1 PRO 218 HD3 -0.15 0.35 -0.26 -0.04 3.65 3.55 3h2bA1 LEU 219 H -0.08 0.17 0.14 -0.55 8.37 8.06 3h2bA1 LEU 219 HA -0.00 0.08 0.30 -0.75 4.35 3.98 3h2bA1 LEU 219 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 3h2bA1 LEU 219 HB3 0.02 0.03 0.10 -0.04 1.64 1.74 3h2bA1 LEU 219 HG 0.01 -0.02 -0.20 -0.04 1.64 1.38 3h2bA1 LEU 219 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.88 3h2bA1 LEU 219 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 3h2bA1 PRO 220 HA 0.01 0.07 0.39 -0.51 4.44 4.40 3h2bA1 PRO 220 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 3h2bA1 PRO 220 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 3h2bA1 PRO 220 HG2 0.01 0.09 0.04 -0.04 2.03 2.13 3h2bA1 PRO 220 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 3h2bA1 PRO 220 HD2 -0.00 0.06 -0.09 -0.04 3.68 3.61 3h2bA1 PRO 220 HD3 0.01 0.08 0.12 -0.04 3.65 3.82 3h2bA1 GLU 221 H 0.04 0.14 -0.22 -0.55 8.60 8.02 3h2bA1 GLU 221 HA 0.09 0.05 0.39 -0.75 4.29 4.06 3h2bA1 GLU 221 HB2 0.14 0.10 0.08 -0.04 2.09 2.37 3h2bA1 GLU 221 HB3 0.25 0.02 -0.05 -0.04 1.99 2.18 3h2bA1 GLU 221 HG2 -0.12 0.01 0.06 -0.04 2.34 2.24 3h2bA1 GLU 221 HG3 -0.01 0.01 0.04 -0.04 2.34 2.35 3h2bA1 LEU 222 H 0.13 0.55 -0.22 -0.55 8.37 8.29 3h2bA1 LEU 222 HA -0.15 0.04 0.39 -0.75 4.35 3.87 3h2bA1 LEU 222 HB2 -0.12 0.01 -0.09 -0.04 1.64 1.41 3h2bA1 LEU 222 HB3 -0.18 0.05 -0.03 -0.04 1.64 1.44 3h2bA1 LEU 222 HG -0.43 -0.02 -0.32 -0.04 1.64 0.83 3h2bA1 LEU 222 HD13 -0.77 -0.01 -0.08 -0.04 0.93 0.03 3h2bA1 LEU 222 HD23 -1.26 0.01 -0.17 -0.04 0.89 -0.58 3h2bA1 ALA 223 H -0.04 0.79 -0.04 -0.55 8.40 8.57 3h2bA1 ALA 223 HA -0.07 0.01 0.38 -0.75 4.34 3.90 3h2bA1 ALA 223 HB3 -0.02 0.00 0.07 -0.04 1.41 1.43 3h2bA1 GLN 224 H 0.01 0.56 -0.19 -0.55 8.47 8.29 3h2bA1 GLN 224 HA 0.00 0.01 0.42 -0.75 4.36 4.04 3h2bA1 GLN 224 HB2 0.02 0.03 0.12 -0.04 2.15 2.27 3h2bA1 GLN 224 HB3 0.04 0.10 0.11 -0.04 2.02 2.23 3h2bA1 GLN 224 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.33 3h2bA1 GLN 224 HG3 0.02 0.00 -0.14 -0.04 2.39 2.23 3h2bA1 GLN 224 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 3h2bA1 GLN 224 HE22 0.01 -0.02 0.05 -0.04 7.69 7.69 3h2bA1 ALA 225 H -0.01 0.43 -0.25 -0.55 8.40 8.02 3h2bA1 ALA 225 HA -0.01 0.01 0.43 -0.75 4.34 4.02 3h2bA1 ALA 225 HB3 -0.13 0.02 0.05 -0.04 1.41 1.31 3h2bA1 LEU 226 H -0.08 0.52 -0.22 -0.55 8.37 8.04 3h2bA1 LEU 226 HA 0.04 0.04 0.40 -0.75 4.35 4.07 3h2bA1 LEU 226 HB2 -0.05 0.12 0.11 -0.04 1.64 1.78 3h2bA1 LEU 226 HB3 0.04 -0.06 -0.17 -0.04 1.64 1.41 3h2bA1 LEU 226 HG -0.24 0.03 -0.08 -0.04 1.64 1.32 3h2bA1 LEU 226 HD13 -0.22 -0.03 -0.22 -0.04 0.93 0.42 3h2bA1 LEU 226 HD23 -0.27 -0.01 -0.15 -0.04 0.89 0.42 3h2bA1 GLU 227 H 0.00 0.51 -0.04 -0.55 8.60 8.53 3h2bA1 GLU 227 HA 0.03 0.37 0.54 -0.75 4.29 4.48 3h2bA1 GLU 227 HB2 0.01 0.03 0.15 -0.04 2.09 2.23 3h2bA1 GLU 227 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 3h2bA1 GLU 227 HG2 0.02 0.03 0.15 -0.04 2.34 2.50 3h2bA1 GLU 227 HG3 0.01 0.21 0.10 -0.04 2.34 2.61 3h2bA1 THR 228 H 0.00 0.46 -0.25 -0.55 8.28 7.94 3h2bA1 THR 228 HA -0.01 0.00 0.45 -0.75 4.39 4.08 3h2bA1 THR 228 HB -0.00 0.12 0.14 -0.04 4.32 4.54 3h2bA1 THR 228 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 3h2bA1 ALA 229 H 0.01 0.31 -0.39 -0.55 8.40 7.79 3h2bA1 ALA 229 HA -0.02 0.04 0.47 -0.75 4.34 4.07 3h2bA1 ALA 229 HB3 0.08 0.02 -0.09 -0.04 1.41 1.39 3h2bA1 GLY 230 H -0.04 0.28 -0.56 -0.55 8.43 7.56 3h2bA1 GLY 230 HA2 -0.10 -0.01 0.27 -0.51 4.01 3.66 3h2bA1 GLY 230 HA3 -0.22 0.13 0.73 -0.51 4.01 4.15 3h2bA1 PHE 231 H 0.06 0.66 0.12 -0.55 8.34 8.62 3h2bA1 PHE 231 HA -0.01 0.24 0.83 -0.75 4.62 4.93 3h2bA1 PHE 231 HB2 -0.05 0.03 -0.09 -0.04 3.15 3.00 3h2bA1 PHE 231 HB3 -0.03 -0.11 -0.26 -0.04 3.06 2.62 3h2bA1 PHE 231 HD2 -0.02 -0.04 -0.37 -0.04 7.28 6.81 3h2bA1 PHE 231 HE2 0.00 0.07 -0.22 -0.04 7.38 7.19 3h2bA1 PHE 231 HZ 0.01 0.09 -0.43 -0.04 7.32 6.95 3h2bA1 GLN 232 H 0.18 0.55 0.18 -0.55 8.47 8.84 3h2bA1 GLN 232 HA 0.06 0.12 0.88 -0.75 4.36 4.66 3h2bA1 GLN 232 HB2 0.07 0.05 0.12 -0.04 2.15 2.34 3h2bA1 GLN 232 HB3 0.04 0.01 -0.04 -0.04 2.02 2.00 3h2bA1 GLN 232 HG2 0.03 0.01 -0.06 -0.04 2.40 2.33 3h2bA1 GLN 232 HG3 0.03 0.02 -0.29 -0.04 2.39 2.11 3h2bA1 GLN 232 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 3h2bA1 GLN 232 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 3h2bA1 VAL 233 H 0.03 0.15 0.09 -0.55 8.24 7.95 3h2bA1 VAL 233 HA 0.02 0.14 0.70 -0.75 4.13 4.23 3h2bA1 VAL 233 HB 0.00 -0.04 0.12 -0.04 2.12 2.16 3h2bA1 VAL 233 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 3h2bA1 VAL 233 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 3h2bA1 THR 234 H 0.05 0.43 0.34 -0.55 8.28 8.55 3h2bA1 THR 234 HA 0.04 0.16 0.79 -0.75 4.39 4.62 3h2bA1 THR 234 HB 0.08 -0.02 0.00 -0.04 4.32 4.34 3h2bA1 THR 234 HG23 0.07 0.03 -0.09 -0.04 1.22 1.19 3h2bA1 SER 235 H 0.05 0.39 0.26 -0.55 8.46 8.61 3h2bA1 SER 235 HA 0.01 0.11 0.46 -0.75 4.49 4.31 3h2bA1 SER 235 HB2 0.13 0.00 0.13 -0.04 3.95 4.17 3h2bA1 SER 235 HB3 0.11 0.15 -0.16 -0.04 3.93 3.98 3h2bA1 SER 236 H -0.16 0.32 0.23 -0.55 8.46 8.30 3h2bA1 SER 236 HA -0.05 0.20 0.85 -0.75 4.49 4.74 3h2bA1 SER 236 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 3h2bA1 SER 236 HB3 -0.02 0.04 -0.16 -0.04 3.93 3.75 3h2bA1 HIS 237 H -0.20 0.64 0.39 -0.55 8.41 8.69 3h2bA1 HIS 237 HA -0.05 0.11 0.77 -0.75 4.63 4.71 3h2bA1 HIS 237 HB2 -1.10 -0.02 0.01 -0.04 3.26 2.11 3h2bA1 HIS 237 HB3 -0.08 -0.02 0.02 -0.04 3.20 3.07 3h2bA1 HIS 237 HD2 0.05 -0.03 0.02 -0.04 6.97 6.96 3h2bA1 HIS 237 HE1 0.06 -0.01 -0.08 -0.04 7.75 7.67 3h2bA1 TRP 238 H 0.15 0.23 0.14 -0.55 7.97 7.95 3h2bA1 TRP 238 HA 0.02 0.13 0.55 -0.75 4.62 4.57 3h2bA1 TRP 238 HB2 -0.05 0.11 -0.04 -0.04 3.23 3.21 3h2bA1 TRP 238 HB3 -0.01 -0.08 -0.07 -0.04 3.23 3.03 3h2bA1 TRP 238 HD1 0.01 0.32 0.02 -0.04 7.22 7.53 3h2bA1 TRP 238 HE1 0.06 0.26 0.03 -0.04 10.20 10.50 3h2bA1 TRP 238 HE3 0.01 -0.05 -0.11 -0.04 7.59 7.41 3h2bA1 TRP 238 HZ2 0.02 0.12 -0.25 -0.04 7.44 7.29 3h2bA1 TRP 238 HZ3 0.01 -0.03 -0.08 -0.04 7.13 6.99 3h2bA1 TRP 238 HH2 0.01 -0.02 -0.13 -0.04 7.19 7.00 3h2bA1 ASP 239 H -0.19 0.35 0.14 -0.55 8.40 8.15 3h2bA1 ASP 239 HA -0.41 0.17 0.87 -0.75 4.63 4.51 3h2bA1 ASP 239 HB2 -0.04 0.02 0.08 -0.04 2.71 2.72 3h2bA1 ASP 239 HB3 -0.06 0.04 0.24 -0.04 2.70 2.88 3h2bA1 PRO 240 HA -1.95 0.12 0.28 -0.51 4.44 2.38 3h2bA1 PRO 240 HB2 -0.38 0.03 0.00 -0.04 2.28 1.89 3h2bA1 PRO 240 HB3 -0.70 0.02 0.07 -0.04 2.02 1.38 3h2bA1 PRO 240 HG2 -0.40 -0.01 0.03 -0.04 2.03 1.62 3h2bA1 PRO 240 HG3 -0.31 0.04 0.07 -0.04 2.03 1.79 3h2bA1 PRO 240 HD2 -0.45 0.05 0.31 -0.04 3.68 3.55 3h2bA1 PRO 240 HD3 -0.64 0.23 0.17 -0.04 3.65 3.37 3h2bA1 ARG 241 H -0.67 -0.04 -0.59 -0.55 8.46 6.60 3h2bA1 ARG 241 HA -0.36 0.07 0.49 -0.75 4.34 3.79 3h2bA1 ARG 241 HB2 -0.93 -0.07 0.05 -0.04 1.90 0.91 3h2bA1 ARG 241 HB3 -1.89 0.02 -0.09 -0.04 1.80 -0.20 3h2bA1 ARG 241 HG2 -0.32 -0.01 0.01 -0.04 1.67 1.32 3h2bA1 ARG 241 HG3 -0.29 0.03 0.04 -0.04 1.67 1.42 3h2bA1 ARG 241 HD2 -0.18 -0.01 -0.00 -0.04 3.22 2.99 3h2bA1 ARG 241 HD3 -0.28 -0.02 -0.03 -0.04 3.22 2.86 3h2bA1 PHE 242 H -0.52 0.43 0.05 -0.55 8.34 7.74 3h2bA1 PHE 242 HA 0.10 0.22 0.95 -0.75 4.62 5.13 3h2bA1 PHE 242 HB2 0.13 0.01 0.06 -0.04 3.15 3.31 3h2bA1 PHE 242 HB3 0.17 -0.02 0.14 -0.04 3.06 3.30 3h2bA1 PHE 242 HD2 0.01 0.09 -0.06 -0.04 7.28 7.27 3h2bA1 PHE 242 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.29 3h2bA1 PHE 242 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 3h2bA1 PRO 243 HA 0.49 0.19 0.54 -0.51 4.44 5.15 3h2bA1 PRO 243 HB2 0.01 -0.03 0.07 -0.04 2.28 2.29 3h2bA1 PRO 243 HB3 0.10 0.09 0.12 -0.04 2.02 2.29 3h2bA1 PRO 243 HG2 -0.00 -0.04 0.13 -0.04 2.03 2.07 3h2bA1 PRO 243 HG3 -0.07 0.07 0.10 -0.04 2.03 2.09 3h2bA1 PRO 243 HD2 0.41 0.04 0.27 -0.04 3.68 4.36 3h2bA1 PRO 243 HD3 0.23 0.19 0.21 -0.04 3.65 4.23 3h2bA1 HIS 244 H 0.62 0.02 -0.05 -0.55 8.41 8.45 3h2bA1 HIS 244 HA 0.38 0.11 0.49 -0.75 4.63 4.86 3h2bA1 HIS 244 HB2 0.25 -0.06 0.08 -0.04 3.26 3.49 3h2bA1 HIS 244 HB3 0.24 0.02 0.02 -0.04 3.20 3.44 3h2bA1 HIS 244 HD2 0.10 0.01 0.02 -0.04 6.97 7.05 3h2bA1 HIS 244 HE1 -0.01 0.02 0.05 -0.04 7.75 7.76 3h2bA1 ALA 245 H -0.14 0.52 0.52 -0.55 8.40 8.75 3h2bA1 ALA 245 HA 0.14 0.08 0.74 -0.75 4.34 4.55 3h2bA1 ALA 245 HB3 -0.76 0.02 0.01 -0.04 1.41 0.63 3h2bA1 TYR 246 H -0.22 0.55 0.39 -0.55 8.29 8.45 3h2bA1 TYR 246 HA -0.09 0.11 0.63 -0.75 4.56 4.45 3h2bA1 TYR 246 HB2 -0.08 0.03 0.17 -0.04 3.06 3.14 3h2bA1 TYR 246 HB3 -0.33 0.09 -0.06 -0.04 2.98 2.62 3h2bA1 TYR 246 HD2 0.04 0.00 -0.25 -0.04 7.15 6.90 3h2bA1 TYR 246 HE2 -0.01 0.01 -0.14 -0.04 6.85 6.67 3h2bA1 LEU 247 H 0.15 0.34 0.28 -0.55 8.37 8.60 3h2bA1 LEU 247 HA 0.05 0.04 0.56 -0.75 4.35 4.24 3h2bA1 LEU 247 HB2 0.01 0.29 0.33 -0.04 1.64 2.23 3h2bA1 LEU 247 HB3 0.09 -0.01 -0.04 -0.04 1.64 1.64 3h2bA1 LEU 247 HG 0.00 -0.07 -0.12 -0.04 1.64 1.42 3h2bA1 LEU 247 HD13 -0.13 0.02 -0.46 -0.04 0.93 0.31 3h2bA1 LEU 247 HD23 -0.15 -0.01 -0.15 -0.04 0.89 0.54 3h2bA1 THR 248 H 0.06 0.44 0.34 -0.55 8.28 8.57 3h2bA1 THR 248 HA -0.04 0.42 1.18 -0.75 4.39 5.19 3h2bA1 THR 248 HB 0.20 0.09 0.11 -0.04 4.32 4.68 3h2bA1 THR 248 HG23 0.09 -0.02 -0.09 -0.04 1.22 1.16 3h2bA1 ALA 249 H 0.06 0.65 0.47 -0.55 8.40 9.02 3h2bA1 ALA 249 HA 0.06 0.05 0.91 -0.75 4.34 4.60 3h2bA1 ALA 249 HB3 -0.07 -0.01 -0.22 -0.04 1.41 1.07 3h2bA1 GLU 250 H 0.15 0.58 0.32 -0.55 8.60 9.11 3h2bA1 GLU 250 HA 0.20 0.37 1.09 -0.75 4.29 5.19 3h2bA1 GLU 250 HB2 0.10 -0.04 -0.02 -0.04 2.09 2.09 3h2bA1 GLU 250 HB3 0.09 -0.09 0.11 -0.04 1.99 2.06 3h2bA1 GLU 250 HG2 0.07 0.06 -0.33 -0.04 2.34 2.09 3h2bA1 GLU 250 HG3 0.08 0.26 -0.05 -0.04 2.34 2.59 3h2bA1 ALA 251 H 0.21 0.74 0.12 -0.55 8.40 8.92 3h2bA1 ALA 251 HA -0.19 0.10 0.52 -0.75 4.34 4.01 3h2bA1 ALA 251 HB3 0.02 -0.03 0.10 -0.04 1.41 1.46 3h2bA1 SER 252 H -0.17 0.79 0.40 -0.55 8.46 8.93 3h2bA1 SER 252 HA -0.02 0.01 0.40 -0.75 4.49 4.12 3h2bA1 SER 252 HB2 -0.10 0.11 0.16 -0.04 3.95 4.08 3h2bA1 SER 252 HB3 -0.05 -0.06 0.12 -0.04 3.93 3.91 3h2bA1 LEU 253 H -0.02 0.11 0.07 -0.55 8.37 7.98 3h2bA1 LEU 253 HA -0.03 0.25 0.69 -0.75 4.35 4.51 3h2bA1 LEU 253 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 3h2bA1 LEU 253 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 3h2bA1 LEU 253 HG -0.00 -0.02 -0.02 -0.04 1.64 1.56 3h2bA1 LEU 253 HD13 -0.00 0.05 -0.31 -0.04 0.93 0.62 3h2bA1 LEU 253 HD23 -0.00 -0.04 0.01 -0.04 0.89 0.82