============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 9 0.900 26.685 27.752 72.494 -99.200 -91.000 TYR 32 0.840 37.272 40.410 71.139 -99.200 -91.000 TRP 37 1.040 26.448 32.010 69.903 -99.200 -91.000 TRP6 37 1.020 25.889 31.823 72.197 -99.200 -91.000 TRP 45 1.040 24.516 40.678 80.363 -99.200 -91.000 TRP6 45 1.020 23.757 39.472 78.472 -99.200 -91.000 TYR 48 0.840 34.135 37.479 81.898 -99.200 -91.000 TRP 50 1.040 35.761 32.517 82.452 -99.200 -91.000 TRP6 50 1.020 34.488 32.256 80.474 -99.200 -91.000 TYR 55 0.840 39.768 26.828 76.663 -99.200 -91.000 TYR 57 0.840 42.899 17.437 69.345 -99.200 -91.000 HIS 70 0.900 52.167 17.356 74.783 -99.200 -91.000 PHE 73 1.000 43.163 25.932 81.871 -99.200 -91.000 TYR 75 0.840 45.776 29.536 86.551 -99.200 -91.000 TYR 94 0.840 50.860 18.105 80.306 -99.200 -91.000 TRP 100 1.040 46.185 8.574 66.720 -99.200 -91.000 TRP6 100 1.020 45.122 6.635 67.558 -99.200 -91.000 PHE 108 1.000 34.247 15.859 79.591 -99.200 -91.000 TRP 134 1.040 30.843 38.892 90.180 -99.200 -91.000 TRP6 134 1.020 29.273 37.865 88.738 -99.200 -91.000 TYR 135 0.840 38.674 37.887 86.194 -99.200 -91.000 TYR 137 0.840 32.947 41.430 75.891 -99.200 -91.000 TYR 143 0.840 44.840 41.305 77.552 -99.200 -91.000 TYR 181 0.840 34.686 21.488 68.523 -99.200 -91.000 TYR 184 0.840 30.878 29.340 76.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x36A1 GLY 72 H 0.01 0.08 0.08 -0.55 8.43 8.05 1x36A1 GLY 72 HA2 0.02 -0.01 0.38 -0.51 4.01 3.90 1x36A1 GLY 72 HA3 0.03 0.01 0.44 -0.51 4.01 3.98 1x36A1 GLY 73 H 0.04 0.16 0.25 -0.55 8.43 8.34 1x36A1 GLY 73 HA2 0.05 0.02 0.40 -0.51 4.01 3.97 1x36A1 GLY 73 HA3 -0.00 0.13 0.61 -0.51 4.01 4.24 1x36A1 ILE 74 H 0.04 0.03 -0.41 -0.55 8.25 7.36 1x36A1 ILE 74 HA 0.02 0.30 0.84 -0.75 4.18 4.59 1x36A1 ILE 74 HB 0.08 -0.06 0.02 -0.04 1.89 1.88 1x36A1 ILE 74 HG12 0.07 0.04 -0.19 -0.04 1.49 1.37 1x36A1 ILE 74 HG13 0.04 0.07 -0.16 -0.04 1.21 1.12 1x36A1 ILE 74 HG23 0.14 -0.02 -0.28 -0.04 0.93 0.73 1x36A1 ILE 74 HD13 0.24 -0.01 -0.08 -0.04 0.88 0.99 1x36A1 THR 75 H -0.11 0.63 0.30 -0.55 8.28 8.55 1x36A1 THR 75 HA 0.00 0.12 0.90 -0.75 4.39 4.66 1x36A1 THR 75 HB -0.60 0.01 0.22 -0.04 4.32 3.91 1x36A1 THR 75 HG23 -0.07 -0.00 -0.09 -0.04 1.22 1.01 1x36A1 VAL 76 H 0.01 0.18 0.12 -0.55 8.24 7.99 1x36A1 VAL 76 HA 0.00 0.31 1.02 -0.75 4.13 4.70 1x36A1 VAL 76 HB 0.04 -0.02 0.04 -0.04 2.12 2.14 1x36A1 VAL 76 HG13 0.06 -0.00 -0.15 -0.04 0.97 0.83 1x36A1 VAL 76 HG23 0.05 0.00 -0.11 -0.04 0.95 0.85 1x36A1 LEU 77 H 0.07 0.54 0.35 -0.55 8.37 8.78 1x36A1 LEU 77 HA 0.09 0.11 0.87 -0.75 4.35 4.68 1x36A1 LEU 77 HB2 0.07 0.06 -0.21 -0.04 1.64 1.52 1x36A1 LEU 77 HB3 0.09 0.04 0.04 -0.04 1.64 1.77 1x36A1 LEU 77 HG 0.31 0.03 -0.09 -0.04 1.64 1.85 1x36A1 LEU 77 HD13 0.23 -0.01 -0.11 -0.04 0.93 1.01 1x36A1 LEU 77 HD23 0.56 -0.01 -0.41 -0.04 0.89 0.98 1x36A1 THR 78 H 0.09 0.24 0.20 -0.55 8.28 8.27 1x36A1 THR 78 HA 0.10 0.43 1.26 -0.75 4.39 5.43 1x36A1 THR 78 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 1x36A1 THR 78 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.06 1x36A1 HIS 79 H -0.25 0.62 0.39 -0.55 8.41 8.63 1x36A1 HIS 79 HA -0.25 0.12 0.66 -0.75 4.63 4.40 1x36A1 HIS 79 HB2 -0.13 0.07 -0.33 -0.04 3.26 2.84 1x36A1 HIS 79 HB3 -0.08 -0.06 -0.13 -0.04 3.20 2.89 1x36A1 HIS 79 HD2 -0.33 0.06 0.19 -0.04 6.97 6.84 1x36A1 HIS 79 HE1 -0.98 -0.12 0.04 -0.04 7.75 6.64 1x36A1 SER 80 H -1.07 0.23 0.26 -0.55 8.46 7.34 1x36A1 SER 80 HA -0.49 0.43 1.14 -0.75 4.49 4.82 1x36A1 SER 80 HB2 -0.35 0.01 0.07 -0.04 3.95 3.64 1x36A1 SER 80 HB3 -0.23 -0.07 -0.01 -0.04 3.93 3.58 1x36A1 GLU 81 H -0.07 0.48 0.32 -0.55 8.60 8.79 1x36A1 GLU 81 HA -0.05 0.08 0.51 -0.75 4.29 4.07 1x36A1 GLU 81 HB2 0.12 -0.08 0.19 -0.04 2.09 2.27 1x36A1 GLU 81 HB3 -0.01 0.11 -0.10 -0.04 1.99 1.95 1x36A1 GLU 81 HG2 0.32 0.06 -0.14 -0.04 2.34 2.54 1x36A1 GLU 81 HG3 0.18 0.25 -0.27 -0.04 2.34 2.46 1x36A1 LEU 82 H 0.09 0.09 0.18 -0.55 8.37 8.19 1x36A1 LEU 82 HA -0.28 0.06 0.55 -0.75 4.35 3.92 1x36A1 LEU 82 HB2 -0.02 0.01 0.12 -0.04 1.64 1.71 1x36A1 LEU 82 HB3 0.00 -0.04 0.15 -0.04 1.64 1.71 1x36A1 LEU 82 HG -0.11 0.03 -0.28 -0.04 1.64 1.25 1x36A1 LEU 82 HD13 -0.47 0.02 -0.01 -0.04 0.93 0.43 1x36A1 LEU 82 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 1x36A1 SER 83 H -0.18 0.48 0.55 -0.55 8.46 8.76 1x36A1 SER 83 HA 0.05 0.30 1.15 -0.75 4.49 5.23 1x36A1 SER 83 HB2 0.10 -0.13 0.01 -0.04 3.95 3.89 1x36A1 SER 83 HB3 0.09 0.01 -0.03 -0.04 3.93 3.97 1x36A1 ALA 84 H -0.13 0.25 0.37 -0.55 8.40 8.35 1x36A1 ALA 84 HA -0.03 0.06 0.51 -0.75 4.34 4.13 1x36A1 ALA 84 HB3 -0.02 0.07 -0.05 -0.04 1.41 1.37 1x36A1 GLU 85 H -0.02 0.18 0.18 -0.55 8.60 8.39 1x36A1 GLU 85 HA -0.04 0.13 0.84 -0.75 4.29 4.47 1x36A1 GLU 85 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1x36A1 GLU 85 HB3 -0.01 0.04 0.04 -0.04 1.99 2.03 1x36A1 GLU 85 HG2 -0.04 -0.08 -0.04 -0.04 2.34 2.14 1x36A1 GLU 85 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 1x36A1 ILE 86 H 0.03 0.76 0.42 -0.55 8.25 8.91 1x36A1 ILE 86 HA 0.03 0.22 1.07 -0.75 4.18 4.75 1x36A1 ILE 86 HB 0.25 -0.08 -0.13 -0.04 1.89 1.89 1x36A1 ILE 86 HG12 0.08 -0.04 -0.45 -0.04 1.49 1.04 1x36A1 ILE 86 HG13 0.22 0.01 -0.31 -0.04 1.21 1.08 1x36A1 ILE 86 HG23 0.03 0.00 -0.21 -0.04 0.93 0.71 1x36A1 ILE 86 HD13 0.01 0.07 -0.25 -0.04 0.88 0.67 1x36A1 GLY 87 H 0.02 0.30 0.17 -0.55 8.43 8.38 1x36A1 GLY 87 HA2 0.04 0.26 0.90 -0.51 4.01 4.70 1x36A1 GLY 87 HA3 0.03 -0.02 0.11 -0.51 4.01 3.62 1x36A1 VAL 88 H 0.03 0.52 0.31 -0.55 8.24 8.56 1x36A1 VAL 88 HA 0.01 0.25 1.09 -0.75 4.13 4.73 1x36A1 VAL 88 HB 0.03 -0.03 -0.13 -0.04 2.12 1.95 1x36A1 VAL 88 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.92 1x36A1 VAL 88 HG23 0.05 0.03 0.01 -0.04 0.95 1.00 1x36A1 THR 89 H 0.01 0.25 0.11 -0.55 8.28 8.10 1x36A1 THR 89 HA 0.01 0.36 0.67 -0.75 4.39 4.68 1x36A1 THR 89 HB 0.01 0.00 0.08 -0.04 4.32 4.37 1x36A1 THR 89 HG23 0.01 -0.00 -0.41 -0.04 1.22 0.77 1x36A1 ASP 90 H 0.01 0.37 0.01 -0.55 8.40 8.24 1x36A1 ASP 90 HA 0.01 0.14 0.46 -0.75 4.63 4.49 1x36A1 ASP 90 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 1x36A1 ASP 90 HB3 0.01 0.02 -0.36 -0.04 2.70 2.33 1x36A1 SER 91 H 0.00 0.18 -0.40 -0.55 8.46 7.70 1x36A1 SER 91 HA -0.00 0.10 0.80 -0.75 4.49 4.64 1x36A1 SER 91 HB2 -0.01 0.04 0.06 -0.04 3.95 4.01 1x36A1 SER 91 HB3 -0.00 0.03 -0.11 -0.04 3.93 3.81 1x36A1 ILE 92 H -0.01 0.07 0.14 -0.55 8.25 7.90 1x36A1 ILE 92 HA -0.02 0.28 0.45 -0.75 4.18 4.13 1x36A1 ILE 92 HB -0.04 -0.09 0.09 -0.04 1.89 1.82 1x36A1 ILE 92 HG12 -0.04 0.04 -0.36 -0.04 1.49 1.10 1x36A1 ILE 92 HG13 -0.05 -0.02 -0.17 -0.04 1.21 0.93 1x36A1 ILE 92 HG23 -0.03 0.01 0.03 -0.04 0.93 0.91 1x36A1 ILE 92 HD13 -0.08 0.03 -0.20 -0.04 0.88 0.59 1x36A1 VAL 93 H -0.02 0.35 0.32 -0.55 8.24 8.34 1x36A1 VAL 93 HA -0.01 0.14 0.87 -0.75 4.13 4.38 1x36A1 VAL 93 HB -0.01 -0.05 0.25 -0.04 2.12 2.27 1x36A1 VAL 93 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 1x36A1 VAL 93 HG23 -0.00 0.06 -0.07 -0.04 0.95 0.89 1x36A1 VAL 94 H -0.02 0.19 0.12 -0.55 8.24 7.98 1x36A1 VAL 94 HA -0.03 0.29 1.13 -0.75 4.13 4.77 1x36A1 VAL 94 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 1x36A1 VAL 94 HG13 -0.03 0.09 -0.15 -0.04 0.97 0.84 1x36A1 VAL 94 HG23 -0.04 -0.04 -0.25 -0.04 0.95 0.58 1x36A1 SER 95 H -0.04 0.80 0.44 -0.55 8.46 9.11 1x36A1 SER 95 HA -0.03 0.13 0.74 -0.75 4.49 4.59 1x36A1 SER 95 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.98 1x36A1 SER 95 HB3 -0.02 0.03 -0.16 -0.04 3.93 3.74 1x36A1 SER 96 H -0.04 0.27 0.23 -0.55 8.46 8.38 1x36A1 SER 96 HA -0.10 0.32 0.86 -0.75 4.49 4.81 1x36A1 SER 96 HB2 -0.07 0.02 -0.11 -0.04 3.95 3.74 1x36A1 SER 96 HB3 -0.05 0.01 -0.25 -0.04 3.93 3.60 1x36A1 GLU 97 H -0.12 0.52 0.31 -0.55 8.60 8.76 1x36A1 GLU 97 HA -0.05 0.13 0.89 -0.75 4.29 4.51 1x36A1 GLU 97 HB2 -0.13 -0.04 0.03 -0.04 2.09 1.92 1x36A1 GLU 97 HB3 -0.03 0.12 0.01 -0.04 1.99 2.05 1x36A1 GLU 97 HG2 -0.03 0.02 0.02 -0.04 2.34 2.32 1x36A1 GLU 97 HG3 -0.06 -0.09 -0.40 -0.04 2.34 1.74 1x36A1 LEU 98 H -0.05 0.12 0.13 -0.55 8.37 8.03 1x36A1 LEU 98 HA -0.05 0.14 0.59 -0.75 4.35 4.27 1x36A1 LEU 98 HB2 -0.12 -0.06 0.08 -0.04 1.64 1.49 1x36A1 LEU 98 HB3 -0.15 0.07 -0.02 -0.04 1.64 1.49 1x36A1 LEU 98 HG -0.15 -0.03 0.01 -0.04 1.64 1.43 1x36A1 LEU 98 HD13 -0.84 0.01 -0.07 -0.04 0.93 -0.01 1x36A1 LEU 98 HD23 -0.08 0.02 -0.12 -0.04 0.89 0.66 1x36A1 VAL 99 H 0.02 0.74 0.28 -0.55 8.24 8.72 1x36A1 VAL 99 HA 0.15 0.16 0.73 -0.75 4.13 4.41 1x36A1 VAL 99 HB 0.04 -0.03 0.14 -0.04 2.12 2.23 1x36A1 VAL 99 HG13 -0.22 -0.01 -0.09 -0.04 0.97 0.62 1x36A1 VAL 99 HG23 0.13 0.01 -0.27 -0.04 0.95 0.77 1x36A1 MET 100 H 0.14 0.35 -0.19 -0.55 8.47 8.23 1x36A1 MET 100 HA 0.33 0.26 0.69 -0.75 4.52 5.04 1x36A1 MET 100 HB2 -0.06 0.08 0.09 -0.04 2.15 2.22 1x36A1 MET 100 HB3 0.06 0.12 -0.07 -0.04 2.03 2.10 1x36A1 MET 100 HG2 -0.05 -0.06 -0.17 -0.04 2.63 2.30 1x36A1 MET 100 HG3 -0.04 -0.25 -0.13 -0.04 2.56 2.09 1x36A1 MET 100 HE3 -0.23 -0.02 -0.22 -0.04 2.10 1.59 1x36A1 PRO 101 HA -0.05 0.00 0.27 -0.51 4.44 4.16 1x36A1 PRO 101 HB2 -0.30 0.06 -0.00 -0.04 2.28 1.99 1x36A1 PRO 101 HB3 -0.19 0.04 -0.06 -0.04 2.02 1.78 1x36A1 PRO 101 HG2 -1.50 0.15 -0.03 -0.04 2.03 0.61 1x36A1 PRO 101 HG3 -1.31 0.01 -0.01 -0.04 2.03 0.67 1x36A1 PRO 101 HD2 -0.67 0.16 0.14 -0.04 3.68 3.27 1x36A1 PRO 101 HD3 -1.11 0.19 0.16 -0.04 3.65 2.84 1x36A1 TYR 102 H -0.22 0.16 -0.20 -0.55 8.29 7.48 1x36A1 TYR 102 HA -0.04 0.06 0.37 -0.75 4.56 4.19 1x36A1 TYR 102 HB2 -0.49 0.21 0.17 -0.04 3.06 2.91 1x36A1 TYR 102 HB3 -0.21 -0.05 0.05 -0.04 2.98 2.74 1x36A1 TYR 102 HD2 0.02 0.11 -0.16 -0.04 7.15 7.08 1x36A1 TYR 102 HE2 0.04 0.06 0.03 -0.04 6.85 6.95 1x36A1 THR 103 H 0.07 0.21 -0.22 -0.55 8.28 7.79 1x36A1 THR 103 HA 0.04 0.21 0.93 -0.75 4.39 4.82 1x36A1 THR 103 HB 0.05 0.00 0.12 -0.04 4.32 4.45 1x36A1 THR 103 HG23 0.11 -0.03 -0.05 -0.04 1.22 1.21 1x36A1 VAL 104 H 0.08 0.34 -0.08 -0.55 8.24 8.04 1x36A1 VAL 104 HA 0.15 0.08 0.39 -0.75 4.13 4.00 1x36A1 VAL 104 HB 0.09 -0.04 -0.03 -0.04 2.12 2.10 1x36A1 VAL 104 HG13 0.12 0.07 -0.15 -0.04 0.97 0.96 1x36A1 VAL 104 HG23 0.03 0.03 -0.12 -0.04 0.95 0.85 1x36A1 GLY 105 H 0.05 0.31 -0.19 -0.55 8.43 8.06 1x36A1 GLY 105 HA2 0.07 0.19 0.45 -0.51 4.01 4.21 1x36A1 GLY 105 HA3 0.15 0.02 0.31 -0.51 4.01 3.98 1x36A1 THR 106 H 0.09 0.22 0.16 -0.55 8.28 8.20 1x36A1 THR 106 HA -0.02 0.16 0.43 -0.75 4.39 4.21 1x36A1 THR 106 HB 0.05 0.03 0.06 -0.04 4.32 4.41 1x36A1 THR 106 HG23 0.02 0.02 0.06 -0.04 1.22 1.29 1x36A1 TRP 107 H 0.34 0.09 -0.12 -0.55 7.97 7.73 1x36A1 TRP 107 HA 0.07 0.12 0.45 -0.75 4.62 4.51 1x36A1 TRP 107 HB2 0.15 0.01 0.10 -0.04 3.23 3.45 1x36A1 TRP 107 HB3 0.23 -0.04 0.06 -0.04 3.23 3.44 1x36A1 TRP 107 HD1 0.07 -0.01 0.01 -0.04 7.22 7.26 1x36A1 TRP 107 HE1 0.00 0.02 -0.01 -0.04 10.20 10.16 1x36A1 TRP 107 HE3 0.38 -0.05 -0.21 -0.04 7.59 7.68 1x36A1 TRP 107 HZ2 -0.09 0.02 -0.03 -0.04 7.44 7.29 1x36A1 TRP 107 HZ3 0.22 0.02 -0.14 -0.04 7.13 7.18 1x36A1 TRP 107 HH2 -0.07 0.03 -0.07 -0.04 7.19 7.04 1x36A1 LEU 108 H 0.48 0.11 -0.15 -0.55 8.37 8.27 1x36A1 LEU 108 HA -0.04 0.02 0.32 -0.75 4.35 3.90 1x36A1 LEU 108 HB2 0.27 -0.00 -0.01 -0.04 1.64 1.86 1x36A1 LEU 108 HB3 0.06 0.12 -0.00 -0.04 1.64 1.78 1x36A1 LEU 108 HG -0.08 -0.01 -0.15 -0.04 1.64 1.36 1x36A1 LEU 108 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1x36A1 LEU 108 HD23 -0.54 0.01 -0.10 -0.04 0.89 0.22 1x36A1 ARG 109 H 0.03 0.36 -0.41 -0.55 8.46 7.89 1x36A1 ARG 109 HA 0.07 -0.03 0.12 -0.75 4.34 3.75 1x36A1 ARG 109 HB2 -0.21 0.25 0.18 -0.04 1.90 2.07 1x36A1 ARG 109 HB3 -0.11 0.02 0.15 -0.04 1.80 1.82 1x36A1 ARG 109 HG2 -0.10 -0.00 -0.32 -0.04 1.67 1.21 1x36A1 ARG 109 HG3 -0.51 -0.10 0.07 -0.04 1.67 1.09 1x36A1 ARG 109 HD2 -0.24 -0.03 0.01 -0.04 3.22 2.92 1x36A1 ARG 109 HD3 -0.54 -0.09 0.00 -0.04 3.22 2.55 1x36A1 GLY 110 H -0.10 0.40 -0.23 -0.55 8.43 7.95 1x36A1 GLY 110 HA2 -0.07 0.03 0.45 -0.51 4.01 3.91 1x36A1 GLY 110 HA3 -0.14 0.01 0.32 -0.51 4.01 3.69 1x36A1 VAL 111 H -0.36 0.44 -0.07 -0.55 8.24 7.70 1x36A1 VAL 111 HA -0.17 0.03 0.42 -0.75 4.13 3.65 1x36A1 VAL 111 HB -0.45 -0.03 0.13 -0.04 2.12 1.72 1x36A1 VAL 111 HG13 -0.07 -0.00 -0.18 -0.04 0.97 0.67 1x36A1 VAL 111 HG23 -1.46 0.02 -0.03 -0.04 0.95 -0.55 1x36A1 ALA 112 H -0.04 0.60 0.03 -0.55 8.40 8.44 1x36A1 ALA 112 HA 0.22 0.02 0.30 -0.75 4.34 4.12 1x36A1 ALA 112 HB3 0.13 0.00 -0.00 -0.04 1.41 1.50 1x36A1 ALA 113 H -0.19 0.28 -0.65 -0.55 8.40 7.30 1x36A1 ALA 113 HA -1.52 0.07 0.38 -0.75 4.34 2.51 1x36A1 ALA 113 HB3 -0.24 0.05 0.10 -0.04 1.41 1.28 1x36A1 ASN 114 H -0.06 0.45 -0.39 -0.55 8.53 7.98 1x36A1 ASN 114 HA -0.29 0.12 0.59 -0.75 4.76 4.42 1x36A1 ASN 114 HB2 -0.52 0.12 0.10 -0.04 2.88 2.54 1x36A1 ASN 114 HB3 -0.71 -0.11 0.20 -0.04 2.79 2.14 1x36A1 ASN 114 HD21 -0.13 -0.08 0.09 -0.04 7.03 6.87 1x36A1 ASN 114 HD22 -0.05 0.40 0.26 -0.04 7.74 8.31 1x36A1 TRP 115 H 0.06 0.55 -0.46 -0.55 7.97 7.58 1x36A1 TRP 115 HA -0.05 0.00 0.70 -0.75 4.62 4.52 1x36A1 TRP 115 HB2 -0.02 0.03 0.02 -0.04 3.23 3.22 1x36A1 TRP 115 HB3 0.02 0.16 -0.02 -0.04 3.23 3.35 1x36A1 TRP 115 HD1 -0.02 -0.13 -0.67 -0.04 7.22 6.36 1x36A1 TRP 115 HE1 -0.01 -0.01 -0.10 -0.04 10.20 10.04 1x36A1 TRP 115 HE3 -0.09 0.04 -0.16 -0.04 7.59 7.33 1x36A1 TRP 115 HZ2 -0.00 -0.04 -0.05 -0.04 7.44 7.31 1x36A1 TRP 115 HZ3 -0.10 0.03 -0.11 -0.04 7.13 6.91 1x36A1 TRP 115 HH2 -0.03 -0.05 -0.05 -0.04 7.19 7.02 1x36A1 SER 116 H 0.14 0.69 0.22 -0.55 8.46 8.97 1x36A1 SER 116 HA 0.10 0.03 0.53 -0.75 4.49 4.39 1x36A1 SER 116 HB2 0.05 -0.02 0.24 -0.04 3.95 4.18 1x36A1 SER 116 HB3 0.05 -0.11 0.07 -0.04 3.93 3.90 1x36A1 LYS 117 H 0.17 0.39 0.16 -0.55 8.42 8.59 1x36A1 LYS 117 HA 0.24 0.22 1.04 -0.75 4.32 5.06 1x36A1 LYS 117 HB2 0.02 -0.11 -0.06 -0.04 1.87 1.68 1x36A1 LYS 117 HB3 0.12 0.05 0.02 -0.04 1.79 1.94 1x36A1 LYS 117 HG2 0.09 0.13 -0.32 -0.04 1.46 1.32 1x36A1 LYS 117 HG3 0.02 -0.07 -0.24 -0.04 1.46 1.13 1x36A1 LYS 117 HD2 0.04 0.06 -0.42 -0.04 1.69 1.34 1x36A1 LYS 117 HD3 0.01 -0.02 -0.15 -0.04 1.68 1.49 1x36A1 LYS 117 HE2 -0.07 -0.03 -0.14 -0.04 2.99 2.71 1x36A1 LYS 117 HE3 -0.01 0.01 -0.11 -0.04 2.99 2.85 1x36A1 TYR 118 H -0.06 0.60 0.39 -0.55 8.29 8.68 1x36A1 TYR 118 HA 0.23 0.22 0.84 -0.75 4.56 5.10 1x36A1 TYR 118 HB2 -0.22 -0.05 0.09 -0.04 3.06 2.84 1x36A1 TYR 118 HB3 -0.03 0.07 -0.22 -0.04 2.98 2.76 1x36A1 TYR 118 HD2 -0.44 -0.01 -0.34 -0.04 7.15 6.32 1x36A1 TYR 118 HE2 -0.77 0.11 -0.19 -0.04 6.85 5.96 1x36A1 SER 119 H 0.05 0.46 0.40 -0.55 8.46 8.82 1x36A1 SER 119 HA -0.37 0.32 0.94 -0.75 4.49 4.64 1x36A1 SER 119 HB2 -1.63 0.01 -0.18 -0.04 3.95 2.11 1x36A1 SER 119 HB3 -0.82 -0.13 0.03 -0.04 3.93 2.98 1x36A1 TRP 120 H 0.07 0.29 0.19 -0.55 7.97 7.98 1x36A1 TRP 120 HA 0.06 0.10 0.84 -0.75 4.62 4.86 1x36A1 TRP 120 HB2 -0.00 0.05 0.18 -0.04 3.23 3.42 1x36A1 TRP 120 HB3 0.00 -0.07 -0.09 -0.04 3.23 3.03 1x36A1 TRP 120 HD1 -0.01 0.02 0.04 -0.04 7.22 7.23 1x36A1 TRP 120 HE1 0.02 0.44 0.08 -0.04 10.20 10.70 1x36A1 TRP 120 HE3 0.05 0.06 -0.03 -0.04 7.59 7.64 1x36A1 TRP 120 HZ2 -0.15 -0.15 -0.47 -0.04 7.44 6.63 1x36A1 TRP 120 HZ3 -0.26 -0.02 -0.14 -0.04 7.13 6.67 1x36A1 TRP 120 HH2 -0.36 -0.04 -0.22 -0.04 7.19 6.53 1x36A1 LEU 121 H 0.25 0.64 0.45 -0.55 8.37 9.17 1x36A1 LEU 121 HA 0.04 0.12 0.73 -0.75 4.35 4.48 1x36A1 LEU 121 HB2 0.10 0.10 0.08 -0.04 1.64 1.89 1x36A1 LEU 121 HB3 0.05 -0.04 0.02 -0.04 1.64 1.63 1x36A1 LEU 121 HG 0.01 -0.01 -0.14 -0.04 1.64 1.46 1x36A1 LEU 121 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.81 1x36A1 LEU 121 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.80 1x36A1 SER 122 H 0.20 0.32 0.26 -0.55 8.46 8.70 1x36A1 SER 122 HA -0.01 0.10 0.54 -0.75 4.49 4.36 1x36A1 SER 122 HB2 0.02 0.16 -0.12 -0.04 3.95 3.96 1x36A1 SER 122 HB3 0.04 -0.09 0.00 -0.04 3.93 3.84 1x36A1 VAL 123 H -0.16 0.24 0.16 -0.55 8.24 7.94 1x36A1 VAL 123 HA -0.29 0.27 0.97 -0.75 4.13 4.34 1x36A1 VAL 123 HB -0.52 -0.08 0.10 -0.04 2.12 1.58 1x36A1 VAL 123 HG13 -0.92 0.01 -0.12 -0.04 0.97 -0.10 1x36A1 VAL 123 HG23 -1.12 0.02 -0.22 -0.04 0.95 -0.41 1x36A1 ARG 124 H -0.27 0.75 0.35 -0.55 8.46 8.73 1x36A1 ARG 124 HA -0.07 0.23 1.14 -0.75 4.34 4.89 1x36A1 ARG 124 HB2 -0.17 0.04 -0.11 -0.04 1.90 1.62 1x36A1 ARG 124 HB3 -0.17 -0.06 -0.16 -0.04 1.80 1.37 1x36A1 ARG 124 HG2 -0.16 -0.07 -0.04 -0.04 1.67 1.36 1x36A1 ARG 124 HG3 -0.16 0.01 -0.47 -0.04 1.67 1.01 1x36A1 ARG 124 HD2 -0.26 0.01 -0.15 -0.04 3.22 2.79 1x36A1 ARG 124 HD3 -0.23 -0.04 -0.18 -0.04 3.22 2.72 1x36A1 TYR 125 H 0.13 0.66 0.34 -0.55 8.29 8.87 1x36A1 TYR 125 HA -0.01 0.32 1.09 -0.75 4.56 5.21 1x36A1 TYR 125 HB2 -0.07 -0.02 0.13 -0.04 3.06 3.06 1x36A1 TYR 125 HB3 -0.04 0.00 -0.05 -0.04 2.98 2.86 1x36A1 TYR 125 HD2 0.06 0.03 -0.15 -0.04 7.15 7.05 1x36A1 TYR 125 HE2 0.04 0.02 -0.14 -0.04 6.85 6.73 1x36A1 THR 126 H 0.11 0.71 0.33 -0.55 8.28 8.88 1x36A1 THR 126 HA 0.07 0.21 1.13 -0.75 4.39 5.05 1x36A1 THR 126 HB 0.09 -0.06 0.02 -0.04 4.32 4.33 1x36A1 THR 126 HG23 0.11 0.04 -0.26 -0.04 1.22 1.07 1x36A1 TYR 127 H 0.17 0.68 0.30 -0.55 8.29 8.89 1x36A1 TYR 127 HA 0.05 0.20 0.93 -0.75 4.56 4.99 1x36A1 TYR 127 HB2 -0.03 -0.05 -0.03 -0.04 3.06 2.91 1x36A1 TYR 127 HB3 -0.04 0.05 0.18 -0.04 2.98 3.13 1x36A1 TYR 127 HD2 -0.04 -0.03 -0.22 -0.04 7.15 6.83 1x36A1 TYR 127 HE2 -0.02 0.02 -0.24 -0.04 6.85 6.56 1x36A1 ILE 128 H -0.32 0.72 0.36 -0.55 8.25 8.46 1x36A1 ILE 128 HA -0.18 0.20 0.83 -0.75 4.18 4.28 1x36A1 ILE 128 HB 0.15 -0.07 0.10 -0.04 1.89 2.03 1x36A1 ILE 128 HG12 0.10 -0.01 -0.40 -0.04 1.49 1.13 1x36A1 ILE 128 HG13 -0.18 -0.05 -0.13 -0.04 1.21 0.80 1x36A1 ILE 128 HG23 -0.07 0.04 -0.10 -0.04 0.93 0.75 1x36A1 ILE 128 HD13 -0.05 0.06 -0.24 -0.04 0.88 0.60 1x36A1 PRO 129 HA -0.20 0.14 0.68 -0.51 4.44 4.56 1x36A1 PRO 129 HB2 0.12 -0.01 0.04 -0.04 2.28 2.38 1x36A1 PRO 129 HB3 0.13 0.22 -0.10 -0.04 2.02 2.22 1x36A1 PRO 129 HG2 0.01 -0.02 -0.09 -0.04 2.03 1.89 1x36A1 PRO 129 HG3 0.04 -0.09 -0.47 -0.04 2.03 1.47 1x36A1 PRO 129 HD2 -0.09 -0.02 -0.09 -0.04 3.68 3.44 1x36A1 PRO 129 HD3 -0.10 0.33 -0.14 -0.04 3.65 3.70 1x36A1 SER 130 H 0.04 0.70 0.46 -0.55 8.46 9.10 1x36A1 SER 130 HA 0.01 0.12 0.73 -0.75 4.49 4.60 1x36A1 SER 130 HB2 0.01 -0.05 0.09 -0.04 3.95 3.97 1x36A1 SER 130 HB3 -0.00 -0.00 -0.14 -0.04 3.93 3.75 1x36A1 CYS 131 H 0.10 0.11 0.22 -0.55 8.50 8.37 1x36A1 CYS 131 HA 0.05 0.19 0.95 -0.75 4.58 5.01 1x36A1 CYS 131 HB2 0.07 -0.04 0.17 -0.04 2.97 3.14 1x36A1 CYS 131 HB3 0.08 0.11 0.15 -0.04 2.97 3.28 1x36A1 PRO 132 HA -0.03 0.10 0.50 -0.51 4.44 4.50 1x36A1 PRO 132 HB2 -0.07 -0.08 0.05 -0.04 2.28 2.13 1x36A1 PRO 132 HB3 -0.07 0.03 0.13 -0.04 2.02 2.08 1x36A1 PRO 132 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 1x36A1 PRO 132 HG3 -0.01 0.09 0.08 -0.04 2.03 2.14 1x36A1 PRO 132 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 1x36A1 PRO 132 HD3 0.02 0.22 0.26 -0.04 3.65 4.11 1x36A1 SER 133 H -0.19 0.16 0.19 -0.55 8.46 8.07 1x36A1 SER 133 HA -0.84 0.15 0.42 -0.75 4.49 3.47 1x36A1 SER 133 HB2 -1.23 0.02 0.13 -0.04 3.95 2.82 1x36A1 SER 133 HB3 -0.34 0.03 0.15 -0.04 3.93 3.74 1x36A1 SER 134 H -0.27 -0.03 -0.53 -0.55 8.46 7.08 1x36A1 SER 134 HA -0.32 0.18 0.61 -0.75 4.49 4.20 1x36A1 SER 134 HB2 -0.11 0.02 0.09 -0.04 3.95 3.90 1x36A1 SER 134 HB3 -0.17 -0.01 0.02 -0.04 3.93 3.73 1x36A1 THR 135 H -0.19 0.44 -0.37 -0.55 8.28 7.61 1x36A1 THR 135 HA -0.00 -0.03 0.46 -0.75 4.39 4.06 1x36A1 THR 135 HB 0.17 0.00 -0.01 -0.04 4.32 4.44 1x36A1 THR 135 HG23 0.09 0.04 -0.12 -0.04 1.22 1.19 1x36A1 ALA 136 H 0.04 0.03 0.21 -0.55 8.40 8.13 1x36A1 ALA 136 HA 0.12 0.10 0.55 -0.75 4.34 4.35 1x36A1 ALA 136 HB3 0.04 0.01 0.10 -0.04 1.41 1.51 1x36A1 GLY 137 H 0.10 0.10 0.14 -0.55 8.43 8.22 1x36A1 GLY 137 HA2 0.05 0.06 0.07 -0.51 4.01 3.68 1x36A1 GLY 137 HA3 0.06 0.14 0.78 -0.51 4.01 4.48 1x36A1 SER 138 H 0.03 0.63 0.34 -0.55 8.46 8.91 1x36A1 SER 138 HA -0.11 0.13 0.88 -0.75 4.49 4.63 1x36A1 SER 138 HB2 -0.15 0.06 -0.04 -0.04 3.95 3.77 1x36A1 SER 138 HB3 0.00 -0.04 -0.20 -0.04 3.93 3.65 1x36A1 ILE 139 H -0.34 0.65 0.29 -0.55 8.25 8.30 1x36A1 ILE 139 HA -0.11 0.29 1.13 -0.75 4.18 4.74 1x36A1 ILE 139 HB -0.48 -0.04 -0.11 -0.04 1.89 1.22 1x36A1 ILE 139 HG12 -0.28 0.03 -0.22 -0.04 1.49 0.97 1x36A1 ILE 139 HG13 -0.20 0.04 0.06 -0.04 1.21 1.06 1x36A1 ILE 139 HG23 -0.67 0.03 -0.13 -0.04 0.93 0.12 1x36A1 ILE 139 HD13 -0.43 -0.01 -0.16 -0.04 0.88 0.23 1x36A1 HIS 140 H -0.02 0.44 0.36 -0.55 8.41 8.65 1x36A1 HIS 140 HA -0.24 0.36 1.03 -0.75 4.63 5.02 1x36A1 HIS 140 HB2 -0.00 -0.10 0.06 -0.04 3.26 3.18 1x36A1 HIS 140 HB3 0.15 0.07 0.01 -0.04 3.20 3.38 1x36A1 HIS 140 HD2 -0.05 0.16 -0.38 -0.04 6.97 6.65 1x36A1 HIS 140 HE1 0.06 -0.02 -0.12 -0.04 7.75 7.62 1x36A1 MET 141 H -0.28 0.52 0.36 -0.55 8.47 8.52 1x36A1 MET 141 HA -0.14 0.48 1.06 -0.75 4.52 5.17 1x36A1 MET 141 HB2 -0.23 -0.01 -0.03 -0.04 2.15 1.84 1x36A1 MET 141 HB3 -0.30 -0.00 0.03 -0.04 2.03 1.71 1x36A1 MET 141 HG2 -0.16 0.08 -0.20 -0.04 2.63 2.30 1x36A1 MET 141 HG3 -0.19 -0.10 -0.46 -0.04 2.56 1.76 1x36A1 MET 141 HE3 -0.06 -0.00 -0.20 -0.04 2.10 1.80 1x36A1 GLY 142 H -0.28 0.43 0.35 -0.55 8.43 8.38 1x36A1 GLY 142 HA2 -0.19 0.21 0.22 -0.51 4.01 3.74 1x36A1 GLY 142 HA3 -0.00 0.06 0.24 -0.51 4.01 3.80 1x36A1 PHE 143 H 0.12 0.50 0.20 -0.55 8.34 8.60 1x36A1 PHE 143 HA -0.17 0.31 1.27 -0.75 4.62 5.29 1x36A1 PHE 143 HB2 -0.01 -0.02 0.05 -0.04 3.15 3.13 1x36A1 PHE 143 HB3 -0.58 0.02 0.01 -0.04 3.06 2.47 1x36A1 PHE 143 HD2 -0.07 0.10 -0.19 -0.04 7.28 7.08 1x36A1 PHE 143 HE2 0.03 0.01 -0.29 -0.04 7.38 7.10 1x36A1 PHE 143 HZ 0.11 0.02 -0.29 -0.04 7.32 7.12 1x36A1 GLN 144 H -0.15 0.52 0.38 -0.55 8.47 8.67 1x36A1 GLN 144 HA 0.08 0.13 0.79 -0.75 4.36 4.60 1x36A1 GLN 144 HB2 -0.04 0.02 -0.03 -0.04 2.15 2.06 1x36A1 GLN 144 HB3 0.01 -0.03 -0.09 -0.04 2.02 1.87 1x36A1 GLN 144 HG2 0.05 0.00 0.02 -0.04 2.40 2.44 1x36A1 GLN 144 HG3 0.00 0.01 -0.29 -0.04 2.39 2.07 1x36A1 GLN 144 HE21 0.01 0.44 -0.25 -0.04 6.97 7.14 1x36A1 GLN 144 HE22 0.03 -0.09 -0.08 -0.04 7.69 7.51 1x36A1 TYR 145 H 0.26 0.06 0.16 -0.55 8.29 8.22 1x36A1 TYR 145 HA 0.06 0.25 1.11 -0.75 4.56 5.22 1x36A1 TYR 145 HB2 0.04 -0.03 0.05 -0.04 3.06 3.08 1x36A1 TYR 145 HB3 0.05 0.14 0.19 -0.04 2.98 3.32 1x36A1 TYR 145 HD2 0.03 0.06 -0.02 -0.04 7.15 7.18 1x36A1 TYR 145 HE2 -0.02 -0.00 -0.13 -0.04 6.85 6.66 1x36A1 ASP 146 H 0.13 0.06 0.06 -0.55 8.40 8.10 1x36A1 ASP 146 HA 0.10 0.25 0.87 -0.75 4.63 5.10 1x36A1 ASP 146 HB2 0.09 0.10 0.05 -0.04 2.71 2.91 1x36A1 ASP 146 HB3 0.08 -0.02 0.21 -0.04 2.70 2.92 1x36A1 MET 147 H 0.09 0.30 -0.09 -0.55 8.47 8.22 1x36A1 MET 147 HA 0.05 0.09 0.19 -0.75 4.52 4.10 1x36A1 MET 147 HB2 0.09 0.01 -0.07 -0.04 2.15 2.14 1x36A1 MET 147 HB3 0.11 0.03 -0.02 -0.04 2.03 2.11 1x36A1 MET 147 HG2 0.11 0.07 -0.16 -0.04 2.63 2.62 1x36A1 MET 147 HG3 0.21 0.02 -0.13 -0.04 2.56 2.62 1x36A1 MET 147 HE3 0.02 0.02 -0.54 -0.04 2.10 1.56 1x36A1 ALA 148 H 0.05 -0.04 -0.62 -0.55 8.40 7.24 1x36A1 ALA 148 HA 0.03 0.09 0.42 -0.75 4.34 4.13 1x36A1 ALA 148 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.34 1x36A1 ASP 149 H 0.04 0.50 -0.26 -0.55 8.40 8.13 1x36A1 ASP 149 HA 0.03 -0.02 0.40 -0.75 4.63 4.28 1x36A1 ASP 149 HB2 0.04 0.13 0.06 -0.04 2.71 2.90 1x36A1 ASP 149 HB3 0.03 0.06 -0.02 -0.04 2.70 2.73 1x36A1 THR 150 H 0.01 0.03 0.11 -0.55 8.28 7.89 1x36A1 THR 150 HA 0.01 0.11 0.47 -0.75 4.39 4.23 1x36A1 THR 150 HB 0.00 -0.06 0.02 -0.04 4.32 4.24 1x36A1 THR 150 HG23 -0.00 0.06 -0.10 -0.04 1.22 1.14 1x36A1 VAL 151 H 0.00 0.10 0.08 -0.55 8.24 7.88 1x36A1 VAL 151 HA -0.01 0.09 0.37 -0.75 4.13 3.82 1x36A1 VAL 151 HB -0.01 -0.04 0.03 -0.04 2.12 2.06 1x36A1 VAL 151 HG13 -0.02 0.06 -0.19 -0.04 0.97 0.77 1x36A1 VAL 151 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 1x36A1 PRO 152 HA -0.02 -0.01 0.32 -0.51 4.44 4.23 1x36A1 PRO 152 HB2 -0.03 0.03 -0.12 -0.04 2.28 2.12 1x36A1 PRO 152 HB3 -0.04 -0.12 -0.06 -0.04 2.02 1.76 1x36A1 PRO 152 HG2 -0.02 0.06 -0.09 -0.04 2.03 1.95 1x36A1 PRO 152 HG3 -0.01 0.08 -0.07 -0.04 2.03 1.99 1x36A1 PRO 152 HD2 -0.02 0.09 0.05 -0.04 3.68 3.75 1x36A1 PRO 152 HD3 -0.01 0.19 0.13 -0.04 3.65 3.92 1x36A1 VAL 153 H -0.03 -0.00 0.16 -0.55 8.24 7.82 1x36A1 VAL 153 HA -0.03 0.29 0.90 -0.75 4.13 4.54 1x36A1 VAL 153 HB -0.02 -0.00 0.12 -0.04 2.12 2.17 1x36A1 VAL 153 HG13 -0.01 0.04 -0.12 -0.04 0.97 0.84 1x36A1 VAL 153 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.77 1x36A1 SER 154 H -0.05 0.07 0.09 -0.55 8.46 8.02 1x36A1 SER 154 HA -0.06 0.26 0.77 -0.75 4.49 4.70 1x36A1 SER 154 HB2 -0.06 -0.04 0.09 -0.04 3.95 3.91 1x36A1 SER 154 HB3 -0.04 0.17 -0.14 -0.04 3.93 3.88 1x36A1 VAL 155 H -0.11 0.22 0.09 -0.55 8.24 7.89 1x36A1 VAL 155 HA -0.19 0.14 0.30 -0.75 4.13 3.62 1x36A1 VAL 155 HB -0.14 -0.03 0.07 -0.04 2.12 1.98 1x36A1 VAL 155 HG13 -0.12 0.03 -0.19 -0.04 0.97 0.65 1x36A1 VAL 155 HG23 -0.45 0.02 -0.07 -0.04 0.95 0.41 1x36A1 ASN 156 H -0.09 0.04 -0.20 -0.55 8.53 7.74 1x36A1 ASN 156 HA -0.11 0.13 0.28 -0.75 4.76 4.31 1x36A1 ASN 156 HB2 -0.06 0.00 0.05 -0.04 2.88 2.84 1x36A1 ASN 156 HB3 -0.06 -0.07 0.01 -0.04 2.79 2.63 1x36A1 ASN 156 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.95 1x36A1 ASN 156 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.63 1x36A1 GLN 157 H -0.07 -0.01 -0.28 -0.55 8.47 7.56 1x36A1 GLN 157 HA -0.07 0.12 0.40 -0.75 4.36 4.05 1x36A1 GLN 157 HB2 -0.05 -0.09 0.13 -0.04 2.15 2.09 1x36A1 GLN 157 HB3 -0.04 0.09 -0.00 -0.04 2.02 2.03 1x36A1 GLN 157 HG2 -0.04 0.08 -0.00 -0.04 2.40 2.40 1x36A1 GLN 157 HG3 -0.04 -0.09 0.03 -0.04 2.39 2.24 1x36A1 GLN 157 HE21 -0.02 0.06 -0.03 -0.04 6.97 6.94 1x36A1 GLN 157 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1x36A1 LEU 158 H -0.09 0.44 -0.15 -0.55 8.37 8.03 1x36A1 LEU 158 HA -0.04 0.03 0.30 -0.75 4.35 3.89 1x36A1 LEU 158 HB2 -0.05 0.02 -0.02 -0.04 1.64 1.56 1x36A1 LEU 158 HB3 0.04 0.06 -0.11 -0.04 1.64 1.59 1x36A1 LEU 158 HG -0.00 -0.03 -0.16 -0.04 1.64 1.41 1x36A1 LEU 158 HD13 0.03 -0.00 -0.36 -0.04 0.93 0.56 1x36A1 LEU 158 HD23 0.16 0.02 -0.27 -0.04 0.89 0.77 1x36A1 SER 159 H -0.33 0.50 -0.33 -0.55 8.46 7.75 1x36A1 SER 159 HA -2.18 0.03 0.29 -0.75 4.49 1.88 1x36A1 SER 159 HB2 -0.60 -0.05 0.05 -0.04 3.95 3.30 1x36A1 SER 159 HB3 -0.53 -0.02 0.03 -0.04 3.93 3.37 1x36A1 ASN 160 H -0.17 0.38 -0.54 -0.55 8.53 7.64 1x36A1 ASN 160 HA -0.08 0.05 0.56 -0.75 4.76 4.54 1x36A1 ASN 160 HB2 -0.05 0.15 0.11 -0.04 2.88 3.04 1x36A1 ASN 160 HB3 -0.03 -0.09 0.07 -0.04 2.79 2.71 1x36A1 ASN 160 HD21 -0.05 -0.07 -0.03 -0.04 7.03 6.84 1x36A1 ASN 160 HD22 -0.03 -0.04 0.02 -0.04 7.74 7.65 1x36A1 LEU 161 H -0.04 0.37 -0.17 -0.55 8.37 7.98 1x36A1 LEU 161 HA 0.08 -0.01 0.47 -0.75 4.35 4.14 1x36A1 LEU 161 HB2 0.09 0.08 0.07 -0.04 1.64 1.84 1x36A1 LEU 161 HB3 0.11 0.07 0.17 -0.04 1.64 1.96 1x36A1 LEU 161 HG 0.01 0.03 0.07 -0.04 1.64 1.70 1x36A1 LEU 161 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.67 1x36A1 LEU 161 HD23 0.06 0.03 0.02 -0.04 0.89 0.95 1x36A1 ARG 162 H 0.21 0.14 0.25 -0.55 8.46 8.51 1x36A1 ARG 162 HA 0.14 0.07 0.55 -0.75 4.34 4.35 1x36A1 ARG 162 HB2 0.25 0.02 0.21 -0.04 1.90 2.34 1x36A1 ARG 162 HB3 0.35 -0.03 0.04 -0.04 1.80 2.12 1x36A1 ARG 162 HG2 0.06 0.04 0.11 -0.04 1.67 1.84 1x36A1 ARG 162 HG3 0.03 0.00 0.06 -0.04 1.67 1.72 1x36A1 ARG 162 HD2 0.10 -0.08 0.14 -0.04 3.22 3.35 1x36A1 ARG 162 HD3 0.04 0.00 0.06 -0.04 3.22 3.28 1x36A1 GLY 163 H 0.15 0.14 0.24 -0.55 8.43 8.41 1x36A1 GLY 163 HA2 0.13 0.02 0.36 -0.51 4.01 4.01 1x36A1 GLY 163 HA3 0.30 0.02 0.43 -0.51 4.01 4.25 1x36A1 TYR 164 H 0.20 0.19 -0.14 -0.55 8.29 7.99 1x36A1 TYR 164 HA -0.05 0.44 0.69 -0.75 4.56 4.88 1x36A1 TYR 164 HB2 0.00 0.11 0.04 -0.04 3.06 3.18 1x36A1 TYR 164 HB3 0.01 -0.04 0.14 -0.04 2.98 3.05 1x36A1 TYR 164 HD2 -0.00 0.03 -0.18 -0.04 7.15 6.96 1x36A1 TYR 164 HE2 0.07 -0.10 -0.16 -0.04 6.85 6.61 1x36A1 VAL 165 H -0.55 0.45 0.42 -0.55 8.24 8.01 1x36A1 VAL 165 HA -0.35 0.16 0.84 -0.75 4.13 4.03 1x36A1 VAL 165 HB -0.21 -0.04 0.02 -0.04 2.12 1.86 1x36A1 VAL 165 HG13 -0.11 0.08 -0.26 -0.04 0.97 0.64 1x36A1 VAL 165 HG23 -0.22 -0.01 -0.18 -0.04 0.95 0.50 1x36A1 SER 166 H -0.31 0.30 0.21 -0.55 8.46 8.11 1x36A1 SER 166 HA -0.55 0.37 0.93 -0.75 4.49 4.48 1x36A1 SER 166 HB2 -0.25 0.04 -0.10 -0.04 3.95 3.60 1x36A1 SER 166 HB3 -0.15 -0.03 -0.01 -0.04 3.93 3.70 1x36A1 GLY 167 H -0.44 0.48 0.32 -0.55 8.43 8.23 1x36A1 GLY 167 HA2 -0.21 0.03 0.48 -0.51 4.01 3.79 1x36A1 GLY 167 HA3 -0.23 0.11 0.38 -0.51 4.01 3.76 1x36A1 GLN 168 H -0.30 0.11 0.19 -0.55 8.47 7.92 1x36A1 GLN 168 HA -0.16 0.20 0.62 -0.75 4.36 4.27 1x36A1 GLN 168 HB2 -0.91 -0.07 0.16 -0.04 2.15 1.29 1x36A1 GLN 168 HB3 -0.89 0.01 0.09 -0.04 2.02 1.19 1x36A1 GLN 168 HG2 0.02 0.09 0.10 -0.04 2.40 2.57 1x36A1 GLN 168 HG3 -0.18 -0.05 0.11 -0.04 2.39 2.24 1x36A1 GLN 168 HE21 0.18 -0.01 0.03 -0.04 6.97 7.13 1x36A1 GLN 168 HE22 0.21 0.03 0.03 -0.04 7.69 7.91 1x36A1 VAL 169 H -0.00 0.72 0.19 -0.55 8.24 8.59 1x36A1 VAL 169 HA -0.08 0.07 0.25 -0.75 4.13 3.62 1x36A1 VAL 169 HB 0.05 0.02 -0.40 -0.04 2.12 1.76 1x36A1 VAL 169 HG13 0.21 0.04 -0.32 -0.04 0.97 0.86 1x36A1 VAL 169 HG23 0.02 -0.02 -0.18 -0.04 0.95 0.72 1x36A1 TRP 170 H -0.14 0.01 -0.47 -0.55 7.97 6.83 1x36A1 TRP 170 HA 0.08 0.18 0.81 -0.75 4.62 4.93 1x36A1 TRP 170 HB2 0.03 -0.03 -0.01 -0.04 3.23 3.17 1x36A1 TRP 170 HB3 0.03 0.10 -0.08 -0.04 3.23 3.25 1x36A1 TRP 170 HD1 0.02 0.18 0.01 -0.04 7.22 7.39 1x36A1 TRP 170 HE1 0.01 -0.04 0.03 -0.04 10.20 10.16 1x36A1 TRP 170 HE3 0.01 -0.00 -0.04 -0.04 7.59 7.52 1x36A1 TRP 170 HZ2 0.00 -0.02 0.03 -0.04 7.44 7.41 1x36A1 TRP 170 HZ3 0.00 -0.05 0.01 -0.04 7.13 7.06 1x36A1 TRP 170 HH2 0.00 -0.03 0.02 -0.04 7.19 7.14 1x36A1 SER 171 H -0.27 0.47 -0.29 -0.55 8.46 7.83 1x36A1 SER 171 HA -0.23 0.09 0.82 -0.75 4.49 4.42 1x36A1 SER 171 HB2 -0.89 -0.05 0.06 -0.04 3.95 3.03 1x36A1 SER 171 HB3 -0.37 0.13 0.09 -0.04 3.93 3.73 1x36A1 GLY 172 H -0.09 0.04 0.17 -0.55 8.43 8.00 1x36A1 GLY 172 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.88 1x36A1 GLY 172 HA3 0.07 0.43 0.90 -0.51 4.01 4.89 1x36A1 SER 173 H -0.02 0.13 -0.00 -0.55 8.46 8.02 1x36A1 SER 173 HA -0.04 0.16 0.38 -0.75 4.49 4.24 1x36A1 SER 173 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.91 1x36A1 SER 173 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 1x36A1 ALA 174 H -0.03 0.02 -0.29 -0.55 8.40 7.56 1x36A1 ALA 174 HA -0.07 0.09 0.36 -0.75 4.34 3.97 1x36A1 ALA 174 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 1x36A1 GLY 175 H 0.00 0.54 -0.45 -0.55 8.43 7.98 1x36A1 GLY 175 HA2 0.13 0.05 0.36 -0.51 4.01 4.04 1x36A1 GLY 175 HA3 0.14 0.12 0.22 -0.51 4.01 3.98 1x36A1 LEU 176 H -0.07 0.53 -0.44 -0.55 8.37 7.85 1x36A1 LEU 176 HA -0.11 0.03 0.31 -0.75 4.35 3.83 1x36A1 LEU 176 HB2 -0.09 0.09 0.12 -0.04 1.64 1.72 1x36A1 LEU 176 HB3 -0.10 0.03 0.07 -0.04 1.64 1.60 1x36A1 LEU 176 HG -0.11 -0.05 -0.22 -0.04 1.64 1.22 1x36A1 LEU 176 HD13 -0.17 -0.02 0.02 -0.04 0.93 0.72 1x36A1 LEU 176 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.74 1x36A1 CYS 177 H -0.20 0.31 -0.30 -0.55 8.50 7.76 1x36A1 CYS 177 HA -0.15 -0.01 0.29 -0.75 4.58 3.96 1x36A1 CYS 177 HB2 -0.22 0.12 -0.24 -0.04 2.97 2.59 1x36A1 CYS 177 HB3 -0.20 -0.02 -0.05 -0.04 2.97 2.66 1x36A1 PHE 178 H -0.22 0.35 -0.41 -0.55 8.34 7.51 1x36A1 PHE 178 HA -0.06 0.12 0.37 -0.75 4.62 4.30 1x36A1 PHE 178 HB2 -0.07 0.11 -0.01 -0.04 3.15 3.14 1x36A1 PHE 178 HB3 -0.07 -0.01 -0.11 -0.04 3.06 2.83 1x36A1 PHE 178 HD2 -0.04 0.05 -0.03 -0.04 7.28 7.21 1x36A1 PHE 178 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.22 1x36A1 PHE 178 HZ -0.02 0.01 -0.08 -0.04 7.32 7.20 1x36A1 ILE 179 H -0.00 0.26 -0.25 -0.55 8.25 7.70 1x36A1 ILE 179 HA -0.10 0.04 0.34 -0.75 4.18 3.70 1x36A1 ILE 179 HB -0.17 0.16 0.12 -0.04 1.89 1.96 1x36A1 ILE 179 HG12 -0.11 -0.04 -0.12 -0.04 1.49 1.17 1x36A1 ILE 179 HG13 -0.03 0.04 -0.06 -0.04 1.21 1.12 1x36A1 ILE 179 HG23 -0.29 -0.02 -0.20 -0.04 0.93 0.39 1x36A1 ILE 179 HD13 -0.36 -0.01 -0.12 -0.04 0.88 0.35 1x36A1 ASN 180 H -0.11 0.49 -0.04 -0.55 8.53 8.33 1x36A1 ASN 180 HA -0.11 0.04 0.37 -0.75 4.76 4.32 1x36A1 ASN 180 HB2 -0.11 0.08 0.05 -0.04 2.88 2.86 1x36A1 ASN 180 HB3 -0.09 -0.10 -0.00 -0.04 2.79 2.56 1x36A1 ASN 180 HD21 -0.06 -0.01 -0.02 -0.04 7.03 6.90 1x36A1 ASN 180 HD22 -0.08 -0.02 -0.04 -0.04 7.74 7.56 1x36A1 GLY 181 H -0.06 0.22 -0.81 -0.55 8.43 7.23 1x36A1 GLY 181 HA2 -0.02 0.06 0.22 -0.51 4.01 3.76 1x36A1 GLY 181 HA3 -0.04 0.03 0.39 -0.51 4.01 3.88 1x36A1 THR 182 H -0.07 -0.08 -0.57 -0.55 8.28 7.00 1x36A1 THR 182 HA -0.05 0.07 0.32 -0.75 4.39 3.98 1x36A1 THR 182 HB -0.07 -0.00 0.08 -0.04 4.32 4.29 1x36A1 THR 182 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.10 1x36A1 ARG 183 H -0.05 0.05 0.12 -0.55 8.46 8.03 1x36A1 ARG 183 HA -0.05 0.12 0.48 -0.75 4.34 4.13 1x36A1 CYS 184 H -0.07 0.25 0.08 -0.55 8.50 8.21 1x36A1 CYS 184 HA -0.09 -0.03 0.50 -0.75 4.58 4.21 1x36A1 CYS 184 HB2 -0.20 -0.06 -0.20 -0.04 2.97 2.46 1x36A1 CYS 184 HB3 -0.16 0.15 -0.22 -0.04 2.97 2.71 1x36A1 SER 185 H -0.07 0.05 0.12 -0.55 8.46 8.02 1x36A1 ASP 186 H -0.06 0.04 0.10 -0.55 8.40 7.94 1x36A1 ASP 186 HA -0.03 0.10 0.55 -0.75 4.63 4.50 1x36A1 ASP 186 HB2 -0.03 -0.00 0.16 -0.04 2.71 2.79 1x36A1 ASP 186 HB3 -0.03 0.04 0.13 -0.04 2.70 2.80 1x36A1 THR 187 H -0.03 0.54 0.17 -0.55 8.28 8.41 1x36A1 THR 187 HA -0.05 0.16 0.90 -0.75 4.39 4.64 1x36A1 THR 187 HB 0.10 -0.01 0.06 -0.04 4.32 4.43 1x36A1 THR 187 HG23 -0.39 0.02 -0.35 -0.04 1.22 0.46 1x36A1 SER 188 H -0.01 0.08 -0.05 -0.55 8.46 7.93 1x36A1 SER 188 HA 0.01 0.15 0.41 -0.75 4.49 4.31 1x36A1 SER 188 HB2 -0.01 -0.06 0.06 -0.04 3.95 3.89 1x36A1 SER 188 HB3 -0.01 0.07 0.03 -0.04 3.93 3.98 1x36A1 THR 189 H -0.02 0.01 -0.29 -0.55 8.28 7.43 1x36A1 THR 189 HA -0.05 0.25 0.62 -0.75 4.39 4.45 1x36A1 THR 189 HB -0.08 -0.02 0.13 -0.04 4.32 4.31 1x36A1 THR 189 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.12 1x36A1 ALA 190 H 0.03 0.32 -0.50 -0.55 8.40 7.69 1x36A1 ALA 190 HA 0.04 -0.15 0.34 -0.75 4.34 3.81 1x36A1 ALA 190 HB3 0.20 0.04 -0.06 -0.04 1.41 1.54 1x36A1 ILE 191 H 0.04 0.12 0.20 -0.55 8.25 8.06 1x36A1 ILE 191 HA -0.06 0.16 0.60 -0.75 4.18 4.13 1x36A1 ILE 191 HB 0.12 0.04 0.23 -0.04 1.89 2.24 1x36A1 ILE 191 HG12 -0.12 0.07 -0.17 -0.04 1.49 1.22 1x36A1 ILE 191 HG13 -0.04 0.02 -0.01 -0.04 1.21 1.14 1x36A1 ILE 191 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.57 1x36A1 ILE 191 HD13 -0.09 0.00 -0.22 -0.04 0.88 0.53 1x36A1 SER 192 H -0.02 0.55 -0.13 -0.55 8.46 8.31 1x36A1 SER 192 HA -0.01 0.29 1.01 -0.75 4.49 5.03 1x36A1 SER 192 HB2 0.06 -0.10 -0.18 -0.04 3.95 3.69 1x36A1 SER 192 HB3 -0.08 0.00 -0.09 -0.04 3.93 3.72 1x36A1 THR 193 H -0.01 0.62 0.32 -0.55 8.28 8.66 1x36A1 THR 193 HA -0.02 0.18 0.96 -0.75 4.39 4.75 1x36A1 THR 193 HB -0.08 0.06 -0.14 -0.04 4.32 4.12 1x36A1 THR 193 HG23 -0.11 -0.03 -0.07 -0.04 1.22 0.97 1x36A1 THR 194 H 0.06 0.21 0.18 -0.55 8.28 8.19 1x36A1 THR 194 HA 0.03 0.23 1.22 -0.75 4.39 5.11 1x36A1 THR 194 HB -0.14 -0.03 -0.11 -0.04 4.32 4.00 1x36A1 THR 194 HG23 -0.04 -0.00 -0.07 -0.04 1.22 1.07 1x36A1 LEU 195 H -0.14 0.69 0.37 -0.55 8.37 8.74 1x36A1 LEU 195 HA -0.60 0.08 0.53 -0.75 4.35 3.61 1x36A1 LEU 195 HB2 -0.52 0.05 0.06 -0.04 1.64 1.19 1x36A1 LEU 195 HB3 -0.30 -0.08 0.12 -0.04 1.64 1.35 1x36A1 LEU 195 HG -0.19 -0.03 -0.37 -0.04 1.64 1.01 1x36A1 LEU 195 HD13 -0.73 0.00 -0.09 -0.04 0.93 0.07 1x36A1 LEU 195 HD23 -0.26 0.01 -0.10 -0.04 0.89 0.49 1x36A1 ASP 196 H -0.15 0.19 0.07 -0.55 8.40 7.95 1x36A1 ASP 196 HA -0.05 0.14 0.60 -0.75 4.63 4.56 1x36A1 ASP 196 HB2 -0.05 -0.03 0.15 -0.04 2.71 2.75 1x36A1 ASP 196 HB3 -0.03 0.06 0.11 -0.04 2.70 2.80 1x36A1 VAL 197 H -0.05 0.50 -0.14 -0.55 8.24 8.01 1x36A1 VAL 197 HA 0.03 0.02 0.21 -0.75 4.13 3.64 1x36A1 VAL 197 HB 0.06 0.22 0.07 -0.04 2.12 2.43 1x36A1 VAL 197 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.70 1x36A1 VAL 197 HG23 -0.00 0.05 -0.04 -0.04 0.95 0.92 1x36A1 SER 198 H -0.02 0.02 -0.41 -0.55 8.46 7.51 1x36A1 SER 198 HA -0.02 0.14 0.50 -0.75 4.49 4.36 1x36A1 SER 198 HB2 -0.02 0.02 0.06 -0.04 3.95 3.97 1x36A1 SER 198 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 1x36A1 LYS 199 H -0.03 0.48 -0.16 -0.55 8.42 8.15 1x36A1 LYS 199 HA -0.03 0.22 0.83 -0.75 4.32 4.58 1x36A1 LYS 199 HB2 -0.09 0.01 0.11 -0.04 1.87 1.87 1x36A1 LYS 199 HB3 -0.13 -0.03 0.16 -0.04 1.79 1.76 1x36A1 LYS 199 HG2 -0.07 -0.05 0.02 -0.04 1.46 1.32 1x36A1 LYS 199 HG3 -0.05 0.05 0.02 -0.04 1.46 1.43 1x36A1 LYS 199 HD2 -0.03 0.01 -0.43 -0.04 1.69 1.20 1x36A1 LYS 199 HD3 -0.04 -0.06 -0.06 -0.04 1.68 1.48 1x36A1 LYS 199 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1x36A1 LYS 199 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.91 1x36A1 LEU 200 H 0.03 0.23 -0.35 -0.55 8.37 7.73 1x36A1 LEU 200 HA 0.11 0.05 0.51 -0.75 4.35 4.27 1x36A1 LEU 200 HB2 0.16 0.25 0.08 -0.04 1.64 2.09 1x36A1 LEU 200 HB3 0.26 -0.08 0.17 -0.04 1.64 1.95 1x36A1 LEU 200 HG 0.08 0.01 0.00 -0.04 1.64 1.69 1x36A1 LEU 200 HD13 0.19 -0.01 0.06 -0.04 0.93 1.13 1x36A1 LEU 200 HD23 0.14 -0.03 -0.16 -0.04 0.89 0.80 1x36A1 GLY 201 H 0.21 0.16 0.20 -0.55 8.43 8.45 1x36A1 GLY 201 HA2 0.06 0.01 0.38 -0.51 4.01 3.94 1x36A1 GLY 201 HA3 0.12 0.03 0.34 -0.51 4.01 4.00 1x36A1 LYS 202 H 0.11 0.16 -0.22 -0.55 8.42 7.92 1x36A1 LYS 202 HA -0.07 0.14 0.49 -0.75 4.32 4.13 1x36A1 LYS 202 HB2 -0.19 -0.17 0.12 -0.04 1.87 1.59 1x36A1 LYS 202 HB3 -0.13 0.10 -0.07 -0.04 1.79 1.64 1x36A1 LYS 202 HG2 -0.47 -0.08 -0.22 -0.04 1.46 0.65 1x36A1 LYS 202 HG3 -1.09 0.04 -0.37 -0.04 1.46 -0.01 1x36A1 LYS 202 HD2 -0.26 0.02 0.01 -0.04 1.69 1.42 1x36A1 LYS 202 HD3 -0.18 -0.06 -0.06 -0.04 1.68 1.33 1x36A1 LYS 202 HE2 -0.28 -0.05 -0.01 -0.04 2.99 2.61 1x36A1 LYS 202 HE3 -0.74 0.05 -0.02 -0.04 2.99 2.24 1x36A1 LYS 203 H -0.15 0.06 0.12 -0.55 8.42 7.90 1x36A1 LYS 203 HA -0.18 0.23 0.86 -0.75 4.32 4.46 1x36A1 LYS 203 HB2 -0.24 0.04 0.05 -0.04 1.87 1.67 1x36A1 LYS 203 HB3 -0.37 -0.06 0.14 -0.04 1.79 1.46 1x36A1 LYS 203 HG2 -1.68 0.00 -0.32 -0.04 1.46 -0.58 1x36A1 LYS 203 HG3 -0.58 0.02 0.01 -0.04 1.46 0.87 1x36A1 LYS 203 HD2 -0.27 0.02 -0.03 -0.04 1.69 1.37 1x36A1 LYS 203 HD3 -0.37 -0.01 -0.04 -0.04 1.68 1.21 1x36A1 LYS 203 HE2 -0.14 -0.01 -0.06 -0.04 2.99 2.73 1x36A1 LYS 203 HE3 -1.18 -0.02 -0.11 -0.04 2.99 1.65 1x36A1 TRP 204 H -0.10 0.02 0.11 -0.55 7.97 7.45 1x36A1 TRP 204 HA -0.20 0.37 0.94 -0.75 4.62 4.97 1x36A1 TRP 204 HB2 -0.13 -0.04 0.12 -0.04 3.23 3.14 1x36A1 TRP 204 HB3 -0.12 0.04 -0.04 -0.04 3.23 3.06 1x36A1 TRP 204 HD1 -0.06 -0.02 0.01 -0.04 7.22 7.11 1x36A1 TRP 204 HE1 -0.03 -0.00 -0.06 -0.04 10.20 10.07 1x36A1 TRP 204 HE3 -0.10 0.08 -0.35 -0.04 7.59 7.18 1x36A1 TRP 204 HZ2 -0.01 -0.01 -0.11 -0.04 7.44 7.27 1x36A1 TRP 204 HZ3 -0.05 0.11 -0.29 -0.04 7.13 6.85 1x36A1 TRP 204 HH2 -0.02 -0.05 -0.17 -0.04 7.19 6.90 1x36A1 TYR 205 H -0.30 0.64 0.39 -0.55 8.29 8.47 1x36A1 TYR 205 HA -0.08 0.24 0.91 -0.75 4.56 4.88 1x36A1 TYR 205 HB2 -1.00 -0.10 0.04 -0.04 3.06 1.97 1x36A1 TYR 205 HB3 -0.14 0.24 0.01 -0.04 2.98 3.04 1x36A1 TYR 205 HD2 -0.14 0.11 -0.34 -0.04 7.15 6.73 1x36A1 TYR 205 HE2 0.02 0.21 -0.22 -0.04 6.85 6.82 1x36A1 PRO 206 HA 0.16 0.18 0.78 -0.51 4.44 5.05 1x36A1 PRO 206 HB2 0.13 0.10 0.04 -0.04 2.28 2.51 1x36A1 PRO 206 HB3 0.09 -0.05 0.11 -0.04 2.02 2.13 1x36A1 PRO 206 HG2 0.16 -0.00 0.11 -0.04 2.03 2.26 1x36A1 PRO 206 HG3 0.11 0.00 0.09 -0.04 2.03 2.19 1x36A1 PRO 206 HD2 0.23 0.17 0.31 -0.04 3.68 4.35 1x36A1 PRO 206 HD3 0.05 0.12 0.23 -0.04 3.65 4.01 1x36A1 TYR 207 H 0.34 0.72 0.34 -0.55 8.29 9.14 1x36A1 TYR 207 HA 0.24 -0.08 0.54 -0.75 4.56 4.50 1x36A1 TYR 207 HB2 0.19 0.04 -0.03 -0.04 3.06 3.21 1x36A1 TYR 207 HB3 0.13 0.10 0.16 -0.04 2.98 3.34 1x36A1 TYR 207 HD2 0.02 -0.02 -0.36 -0.04 7.15 6.76 1x36A1 TYR 207 HE2 0.07 -0.06 -0.22 -0.04 6.85 6.59 1x36A1 LYS 208 H -0.31 0.08 0.19 -0.55 8.42 7.82 1x36A1 LYS 208 HA 0.06 0.31 0.91 -0.75 4.32 4.84 1x36A1 LYS 208 HB2 -0.02 -0.05 -0.01 -0.04 1.87 1.75 1x36A1 LYS 208 HB3 0.04 -0.11 -0.00 -0.04 1.79 1.68 1x36A1 LYS 208 HG2 0.12 0.12 -0.70 -0.04 1.46 0.97 1x36A1 LYS 208 HG3 0.15 0.08 -0.06 -0.04 1.46 1.59 1x36A1 LYS 208 HD2 0.11 0.04 -0.08 -0.04 1.69 1.71 1x36A1 LYS 208 HD3 0.11 -0.12 -0.07 -0.04 1.68 1.56 1x36A1 LYS 208 HE2 0.07 -0.33 0.11 -0.04 2.99 2.79 1x36A1 LYS 208 HE3 0.11 0.44 0.03 -0.04 2.99 3.53 1x36A1 THR 209 H -0.06 0.01 0.15 -0.55 8.28 7.83 1x36A1 THR 209 HA -0.90 0.23 0.75 -0.75 4.39 3.72 1x36A1 THR 209 HB -0.29 -0.04 0.13 -0.04 4.32 4.08 1x36A1 THR 209 HG23 0.16 0.06 0.01 -0.04 1.22 1.41 1x36A1 SER 210 H -1.51 0.24 0.13 -0.55 8.46 6.77 1x36A1 SER 210 HA -0.19 0.11 0.34 -0.75 4.49 4.00 1x36A1 SER 210 HB2 -0.11 -0.03 0.13 -0.04 3.95 3.90 1x36A1 SER 210 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.91 1x36A1 ALA 211 H -0.14 0.11 -0.13 -0.55 8.40 7.69 1x36A1 ALA 211 HA -0.00 0.10 0.36 -0.75 4.34 4.04 1x36A1 ALA 211 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1x36A1 ASP 212 H -0.04 0.05 -0.17 -0.55 8.40 7.70 1x36A1 ASP 212 HA 0.00 0.08 0.38 -0.75 4.63 4.34 1x36A1 ASP 212 HB2 0.00 -0.10 0.15 -0.04 2.71 2.73 1x36A1 ASP 212 HB3 0.02 0.07 0.09 -0.04 2.70 2.84 1x36A1 TYR 213 H 0.08 0.50 -0.22 -0.55 8.29 8.10 1x36A1 TYR 213 HA -0.02 0.05 0.35 -0.75 4.56 4.19 1x36A1 TYR 213 HB2 -0.06 0.03 -0.02 -0.04 3.06 2.97 1x36A1 TYR 213 HB3 -0.07 0.08 0.10 -0.04 2.98 3.05 1x36A1 TYR 213 HD2 -0.01 0.05 -0.18 -0.04 7.15 6.98 1x36A1 TYR 213 HE2 0.02 0.04 -0.09 -0.04 6.85 6.77 1x36A1 ALA 214 H 0.12 0.75 -0.05 -0.55 8.40 8.67 1x36A1 ALA 214 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 1x36A1 ALA 214 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1x36A1 THR 215 H -0.01 0.52 -0.20 -0.55 8.28 8.04 1x36A1 THR 215 HA -0.02 0.01 0.39 -0.75 4.39 4.02 1x36A1 THR 215 HB -0.02 0.14 0.14 -0.04 4.32 4.54 1x36A1 THR 215 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 1x36A1 ALA 216 H -0.09 0.49 -0.17 -0.55 8.40 8.08 1x36A1 ALA 216 HA -0.07 0.00 0.42 -0.75 4.34 3.94 1x36A1 ALA 216 HB3 -0.15 0.03 0.08 -0.04 1.41 1.33 1x36A1 VAL 217 H -0.33 0.64 -0.02 -0.55 8.24 7.98 1x36A1 VAL 217 HA -0.15 0.11 0.09 -0.75 4.13 3.43 1x36A1 VAL 217 HB -0.10 -0.07 -0.03 -0.04 2.12 1.87 1x36A1 VAL 217 HG13 -0.49 0.01 -0.00 -0.04 0.97 0.45 1x36A1 VAL 217 HG23 -0.15 0.08 -0.07 -0.04 0.95 0.77 1x36A1 GLY 218 H -0.08 0.27 -0.83 -0.55 8.43 7.24 1x36A1 GLY 218 HA2 -0.03 -0.04 0.36 -0.51 4.01 3.80 1x36A1 GLY 218 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 1x36A1 VAL 219 H -0.05 0.43 -0.17 -0.55 8.24 7.91 1x36A1 VAL 219 HA -0.02 0.00 0.51 -0.75 4.13 3.86 1x36A1 VAL 219 HB -0.04 0.15 0.21 -0.04 2.12 2.40 1x36A1 VAL 219 HG13 -0.02 -0.04 -0.09 -0.04 0.97 0.79 1x36A1 VAL 219 HG23 -0.02 0.02 0.06 -0.04 0.95 0.97 1x36A1 ASP 220 H -0.05 0.47 -0.06 -0.55 8.40 8.22 1x36A1 ASP 220 HA -0.02 0.09 0.40 -0.75 4.63 4.34 1x36A1 ASP 220 HB2 -0.01 0.21 -0.08 -0.04 2.71 2.79 1x36A1 ASP 220 HB3 -0.02 -0.07 -0.03 -0.04 2.70 2.54 1x36A1 VAL 221 H -0.02 0.21 0.12 -0.55 8.24 8.00 1x36A1 VAL 221 HA -0.05 0.10 0.37 -0.75 4.13 3.80 1x36A1 VAL 221 HB 0.01 -0.07 0.01 -0.04 2.12 2.03 1x36A1 VAL 221 HG13 0.02 0.03 -0.26 -0.04 0.97 0.71 1x36A1 VAL 221 HG23 -0.00 0.04 0.07 -0.04 0.95 1.02 1x36A1 ASN 222 H -0.00 0.13 -0.20 -0.55 8.53 7.91 1x36A1 ASN 222 HA 0.02 -0.01 0.36 -0.75 4.76 4.38 1x36A1 ASN 222 HB2 0.00 0.04 -0.00 -0.04 2.88 2.88 1x36A1 ASN 222 HB3 0.02 0.05 0.05 -0.04 2.79 2.87 1x36A1 ASN 222 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 1x36A1 ASN 222 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 1x36A1 ILE 223 H -0.03 0.48 -0.53 -0.55 8.25 7.63 1x36A1 ILE 223 HA 0.00 0.05 0.38 -0.75 4.18 3.86 1x36A1 ILE 223 HB -0.07 0.15 -0.10 -0.04 1.89 1.82 1x36A1 ILE 223 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.38 1x36A1 ILE 223 HG13 -0.02 -0.07 -0.02 -0.04 1.21 1.06 1x36A1 ILE 223 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.83 1x36A1 ILE 223 HD13 -0.03 0.03 0.02 -0.04 0.88 0.86 1x36A1 ALA 224 H -0.02 0.58 -0.33 -0.55 8.40 8.08 1x36A1 ALA 224 HA 0.03 0.06 0.42 -0.75 4.34 4.10 1x36A1 ALA 224 HB3 0.08 -0.02 0.05 -0.04 1.41 1.47 1x36A1 THR 225 H 0.07 0.26 -0.16 -0.55 8.28 7.90 1x36A1 THR 225 HA 0.14 0.09 0.42 -0.75 4.39 4.28 1x36A1 THR 225 HB 0.07 0.15 0.17 -0.04 4.32 4.67 1x36A1 THR 225 HG23 0.09 0.00 -0.09 -0.04 1.22 1.18 1x36A1 PRO 226 HA 0.10 0.11 0.56 -0.51 4.44 4.70 1x36A1 PRO 226 HB2 0.04 0.02 0.07 -0.04 2.28 2.37 1x36A1 PRO 226 HB3 0.03 -0.04 0.06 -0.04 2.02 2.04 1x36A1 PRO 226 HG2 0.06 0.16 -0.03 -0.04 2.03 2.17 1x36A1 PRO 226 HG3 0.03 -0.05 0.02 -0.04 2.03 2.00 1x36A1 PRO 226 HD2 0.06 0.11 -0.27 -0.04 3.68 3.54 1x36A1 PRO 226 HD3 0.05 0.04 0.04 -0.04 3.65 3.74 1x36A1 LEU 227 H 0.19 0.43 -0.55 -0.55 8.37 7.90 1x36A1 LEU 227 HA 0.23 0.18 0.91 -0.75 4.35 4.92 1x36A1 LEU 227 HB2 0.26 0.01 0.09 -0.04 1.64 1.97 1x36A1 LEU 227 HB3 0.24 -0.10 0.02 -0.04 1.64 1.76 1x36A1 LEU 227 HG 0.08 0.24 -0.01 -0.04 1.64 1.91 1x36A1 LEU 227 HD13 0.02 -0.06 -0.08 -0.04 0.93 0.77 1x36A1 LEU 227 HD23 0.09 0.01 -0.13 -0.04 0.89 0.82 1x36A1 VAL 228 H 0.23 0.57 0.13 -0.55 8.24 8.61 1x36A1 VAL 228 HA -0.09 0.19 0.80 -0.75 4.13 4.27 1x36A1 VAL 228 HB 0.04 -0.02 -0.21 -0.04 2.12 1.89 1x36A1 VAL 228 HG13 0.15 0.01 -0.14 -0.04 0.97 0.96 1x36A1 VAL 228 HG23 -0.03 -0.06 -0.08 -0.04 0.95 0.74 1x36A1 PRO 229 HA 0.04 0.13 0.71 -0.51 4.44 4.81 1x36A1 PRO 229 HB2 0.04 -0.04 0.03 -0.04 2.28 2.28 1x36A1 PRO 229 HB3 -0.39 0.06 0.11 -0.04 2.02 1.76 1x36A1 PRO 229 HG2 0.09 -0.02 0.20 -0.04 2.03 2.26 1x36A1 PRO 229 HG3 0.24 0.02 0.13 -0.04 2.03 2.37 1x36A1 PRO 229 HD2 -0.08 0.11 0.23 -0.04 3.68 3.89 1x36A1 PRO 229 HD3 -1.06 0.16 0.10 -0.04 3.65 2.82 1x36A1 ALA 230 H -0.01 0.22 0.10 -0.55 8.40 8.16 1x36A1 ALA 230 HA -0.08 0.13 0.51 -0.75 4.34 4.14 1x36A1 ALA 230 HB3 -0.31 0.04 -0.01 -0.04 1.41 1.08 1x36A1 ARG 231 H -0.13 0.56 0.32 -0.55 8.46 8.66 1x36A1 ARG 231 HA -0.04 0.15 0.94 -0.75 4.34 4.65 1x36A1 ARG 231 HB2 -0.05 0.04 -0.19 -0.04 1.90 1.65 1x36A1 ARG 231 HB3 -0.03 -0.03 -0.25 -0.04 1.80 1.46 1x36A1 ARG 231 HG2 -0.04 -0.03 -0.18 -0.04 1.67 1.38 1x36A1 ARG 231 HG3 -0.06 -0.07 -0.13 -0.04 1.67 1.37 1x36A1 ARG 231 HD2 -0.03 -0.01 -0.22 -0.04 3.22 2.93 1x36A1 ARG 231 HD3 -0.03 0.01 -0.25 -0.04 3.22 2.90 1x36A1 LEU 232 H -0.14 0.65 0.26 -0.55 8.37 8.59 1x36A1 LEU 232 HA -0.36 0.21 0.87 -0.75 4.35 4.32 1x36A1 LEU 232 HB2 -0.59 -0.02 -0.02 -0.04 1.64 0.96 1x36A1 LEU 232 HB3 -0.49 -0.04 0.12 -0.04 1.64 1.19 1x36A1 LEU 232 HG -0.43 0.04 -0.36 -0.04 1.64 0.85 1x36A1 LEU 232 HD13 -0.80 0.03 -0.08 -0.04 0.93 0.04 1x36A1 LEU 232 HD23 -0.97 -0.01 -0.13 -0.04 0.89 -0.27 1x36A1 VAL 233 H -0.26 0.88 0.40 -0.55 8.24 8.71 1x36A1 VAL 233 HA -0.11 0.21 1.04 -0.75 4.13 4.51 1x36A1 VAL 233 HB -0.09 -0.02 0.05 -0.04 2.12 2.02 1x36A1 VAL 233 HG13 -0.05 -0.00 -0.17 -0.04 0.97 0.71 1x36A1 VAL 233 HG23 -0.06 -0.00 -0.18 -0.04 0.95 0.67 1x36A1 ILE 234 H -0.09 0.78 0.39 -0.55 8.25 8.78 1x36A1 ILE 234 HA -0.10 0.40 1.16 -0.75 4.18 4.89 1x36A1 ILE 234 HB -0.08 -0.06 0.01 -0.04 1.89 1.72 1x36A1 ILE 234 HG12 -0.12 -0.03 -0.15 -0.04 1.49 1.15 1x36A1 ILE 234 HG13 -0.17 0.07 -0.20 -0.04 1.21 0.86 1x36A1 ILE 234 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1x36A1 ILE 234 HD13 -0.20 -0.03 -0.32 -0.04 0.88 0.29 1x36A1 ALA 235 H -0.01 0.56 0.37 -0.55 8.40 8.77 1x36A1 ALA 235 HA -0.02 0.35 0.95 -0.75 4.34 4.87 1x36A1 ALA 235 HB3 -0.03 -0.03 -0.14 -0.04 1.41 1.17 1x36A1 LEU 236 H -0.01 0.47 0.32 -0.55 8.37 8.60 1x36A1 LEU 236 HA 0.03 0.33 1.13 -0.75 4.35 5.09 1x36A1 LEU 236 HB2 -0.01 0.03 0.20 -0.04 1.64 1.82 1x36A1 LEU 236 HB3 -0.00 -0.05 0.11 -0.04 1.64 1.66 1x36A1 LEU 236 HG -0.06 0.10 -0.06 -0.04 1.64 1.58 1x36A1 LEU 236 HD13 -0.04 0.00 -0.11 -0.04 0.93 0.74 1x36A1 LEU 236 HD23 -0.07 0.02 -0.16 -0.04 0.89 0.65 1x36A1 LEU 237 H 0.05 0.55 0.33 -0.55 8.37 8.74 1x36A1 LEU 237 HA 0.01 0.21 0.34 -0.75 4.35 4.16 1x36A1 LEU 237 HB2 -0.00 -0.09 0.01 -0.04 1.64 1.51 1x36A1 LEU 237 HB3 -0.01 0.04 -0.29 -0.04 1.64 1.33 1x36A1 LEU 237 HG 0.03 0.04 -0.21 -0.04 1.64 1.45 1x36A1 LEU 237 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1x36A1 LEU 237 HD23 0.01 0.02 -0.23 -0.04 0.89 0.65 1x36A1 ASP 238 H 0.02 0.18 0.04 -0.55 8.40 8.10 1x36A1 ASP 238 HA 0.03 0.09 0.32 -0.75 4.63 4.31 1x36A1 ASP 238 HB2 0.05 0.07 0.12 -0.04 2.71 2.92 1x36A1 ASP 238 HB3 0.05 -0.01 0.18 -0.04 2.70 2.88 1x36A1 GLY 239 H 0.02 0.29 -0.36 -0.55 8.43 7.84 1x36A1 GLY 239 HA2 0.04 0.19 -0.01 -0.51 4.01 3.73 1x36A1 GLY 239 HA3 0.03 0.01 -0.17 -0.51 4.01 3.37 1x36A1 SER 240 H 0.03 0.16 0.04 -0.55 8.46 8.14 1x36A1 SER 240 HA 0.02 0.24 0.79 -0.75 4.49 4.78 1x36A1 SER 240 HB2 0.01 0.01 0.14 -0.04 3.95 4.08 1x36A1 SER 240 HB3 0.02 0.02 0.05 -0.04 3.93 3.97 1x36A1 SER 241 H 0.02 0.11 -0.16 -0.55 8.46 7.88 1x36A1 SER 241 HA 0.01 0.22 0.94 -0.75 4.49 4.90 1x36A1 SER 241 HB2 0.01 0.04 -0.07 -0.04 3.95 3.89 1x36A1 SER 241 HB3 0.01 0.14 0.06 -0.04 3.93 4.10 1x36A1 SER 242 H 0.01 0.21 0.15 -0.55 8.46 8.29 1x36A1 SER 242 HA 0.01 -0.02 0.58 -0.75 4.49 4.30 1x36A1 SER 242 HB2 0.00 0.04 0.09 -0.04 3.95 4.05 1x36A1 SER 242 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 1x36A1 THR 243 H 0.01 -0.00 -0.15 -0.55 8.28 7.58 1x36A1 THR 243 HA 0.01 0.13 0.73 -0.75 4.39 4.50 1x36A1 THR 243 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 1x36A1 THR 243 HG23 0.01 0.06 -0.09 -0.04 1.22 1.16 1x36A1 ALA 244 H 0.01 0.10 0.04 -0.55 8.40 8.00 1x36A1 ALA 244 HA 0.01 0.27 0.14 -0.75 4.34 4.01 1x36A1 ALA 244 HB3 0.01 -0.02 -0.08 -0.04 1.41 1.29 1x36A1 VAL 245 H 0.02 0.40 0.34 -0.55 8.24 8.46 1x36A1 VAL 245 HA 0.02 0.14 0.88 -0.75 4.13 4.42 1x36A1 VAL 245 HB 0.03 -0.06 0.18 -0.04 2.12 2.24 1x36A1 VAL 245 HG13 0.03 0.04 -0.08 -0.04 0.97 0.91 1x36A1 VAL 245 HG23 0.02 0.04 -0.00 -0.04 0.95 0.96 1x36A1 ALA 246 H 0.03 0.15 0.11 -0.55 8.40 8.14 1x36A1 ALA 246 HA 0.04 0.09 0.52 -0.75 4.34 4.23 1x36A1 ALA 246 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1x36A1 ALA 247 H 0.08 0.61 0.50 -0.55 8.40 9.04 1x36A1 ALA 247 HA 0.11 0.15 0.96 -0.75 4.34 4.81 1x36A1 ALA 247 HB3 0.15 0.01 -0.05 -0.04 1.41 1.48 1x36A1 GLY 248 H 0.13 0.35 0.31 -0.55 8.43 8.67 1x36A1 GLY 248 HA2 -0.04 0.05 0.44 -0.51 4.01 3.95 1x36A1 GLY 248 HA3 -0.20 0.16 0.46 -0.51 4.01 3.92 1x36A1 ARG 249 H -0.29 0.69 0.36 -0.55 8.46 8.67 1x36A1 ARG 249 HA -0.07 0.14 1.03 -0.75 4.34 4.69 1x36A1 ARG 249 HB2 -0.25 -0.01 0.03 -0.04 1.90 1.63 1x36A1 ARG 249 HB3 -0.43 0.02 0.10 -0.04 1.80 1.45 1x36A1 ARG 249 HG2 -0.08 0.00 -0.03 -0.04 1.67 1.52 1x36A1 ARG 249 HG3 -0.05 -0.06 -0.42 -0.04 1.67 1.10 1x36A1 ARG 249 HD2 0.02 0.02 -0.07 -0.04 3.22 3.14 1x36A1 ARG 249 HD3 -0.16 -0.04 -0.05 -0.04 3.22 2.93 1x36A1 ILE 250 H -0.13 0.69 0.36 -0.55 8.25 8.62 1x36A1 ILE 250 HA 0.08 0.32 1.06 -0.75 4.18 4.89 1x36A1 ILE 250 HB 0.01 -0.06 0.09 -0.04 1.89 1.90 1x36A1 ILE 250 HG12 0.19 0.05 -0.19 -0.04 1.49 1.49 1x36A1 ILE 250 HG13 0.15 -0.07 -0.28 -0.04 1.21 0.96 1x36A1 ILE 250 HG23 0.15 -0.00 -0.26 -0.04 0.93 0.77 1x36A1 ILE 250 HD13 -0.02 0.00 -0.17 -0.04 0.88 0.64 1x36A1 TYR 251 H 0.22 0.80 0.38 -0.55 8.29 9.14 1x36A1 TYR 251 HA 0.01 0.09 1.10 -0.75 4.56 5.01 1x36A1 TYR 251 HB2 -0.04 0.01 0.04 -0.04 3.06 3.03 1x36A1 TYR 251 HB3 -0.07 0.02 -0.03 -0.04 2.98 2.86 1x36A1 TYR 251 HD2 -0.06 0.06 -0.26 -0.04 7.15 6.85 1x36A1 TYR 251 HE2 -0.07 0.01 -0.08 -0.04 6.85 6.67 1x36A1 CYS 252 H 0.09 0.57 0.31 -0.55 8.50 8.92 1x36A1 CYS 252 HA -0.21 0.35 1.19 -0.75 4.58 5.15 1x36A1 CYS 252 HB2 -0.03 0.02 -0.03 -0.04 2.97 2.88 1x36A1 CYS 252 HB3 0.11 -0.03 0.08 -0.04 2.97 3.09 1x36A1 THR 253 H -0.20 0.70 0.35 -0.55 8.28 8.58 1x36A1 THR 253 HA -0.37 0.25 1.07 -0.75 4.39 4.58 1x36A1 THR 253 HB -0.13 -0.07 0.05 -0.04 4.32 4.13 1x36A1 THR 253 HG23 -0.13 0.05 -0.17 -0.04 1.22 0.92 1x36A1 TYR 254 H -0.75 0.70 0.39 -0.55 8.29 8.08 1x36A1 TYR 254 HA -0.06 0.23 0.92 -0.75 4.56 4.89 1x36A1 TYR 254 HB2 0.27 0.01 0.00 -0.04 3.06 3.30 1x36A1 TYR 254 HB3 -0.22 -0.04 -0.10 -0.04 2.98 2.59 1x36A1 TYR 254 HD2 0.09 -0.01 -0.31 -0.04 7.15 6.88 1x36A1 TYR 254 HE2 0.27 -0.02 -0.16 -0.04 6.85 6.90 1x36A1 THR 255 H 0.24 0.63 0.37 -0.55 8.28 8.97 1x36A1 THR 255 HA 0.19 0.34 1.05 -0.75 4.39 5.22 1x36A1 THR 255 HB 0.11 -0.10 0.17 -0.04 4.32 4.45 1x36A1 THR 255 HG23 0.09 -0.01 -0.14 -0.04 1.22 1.12 1x36A1 ILE 256 H 0.26 0.69 0.35 -0.55 8.25 9.00 1x36A1 ILE 256 HA 0.21 0.20 1.22 -0.75 4.18 5.06 1x36A1 ILE 256 HB 0.30 -0.05 -0.07 -0.04 1.89 2.02 1x36A1 ILE 256 HG12 -0.08 0.05 -0.31 -0.04 1.49 1.10 1x36A1 ILE 256 HG13 -0.24 0.08 -0.00 -0.04 1.21 1.01 1x36A1 ILE 256 HG23 0.12 0.02 -0.00 -0.04 0.93 1.03 1x36A1 ILE 256 HD13 -0.55 -0.01 -0.10 -0.04 0.88 0.18 1x36A1 GLN 257 H 0.03 0.64 0.39 -0.55 8.47 8.98 1x36A1 GLN 257 HA 0.02 0.22 0.91 -0.75 4.36 4.76 1x36A1 GLN 257 HB2 0.13 -0.04 0.12 -0.04 2.15 2.32 1x36A1 GLN 257 HB3 0.27 0.00 -0.06 -0.04 2.02 2.19 1x36A1 GLN 257 HG2 0.07 -0.01 -0.15 -0.04 2.40 2.27 1x36A1 GLN 257 HG3 0.01 -0.00 -0.09 -0.04 2.39 2.26 1x36A1 GLN 257 HE21 0.12 0.01 -0.08 -0.04 6.97 6.97 1x36A1 GLN 257 HE22 0.13 -0.01 -0.10 -0.04 7.69 7.66 1x36A1 MET 258 H -0.23 0.67 0.33 -0.55 8.47 8.69 1x36A1 MET 258 HA -0.03 0.25 1.11 -0.75 4.52 5.09 1x36A1 MET 258 HB2 -1.61 -0.04 0.13 -0.04 2.15 0.59 1x36A1 MET 258 HB3 -0.91 0.10 0.05 -0.04 2.03 1.22 1x36A1 MET 258 HG2 -0.21 0.03 -0.14 -0.04 2.63 2.27 1x36A1 MET 258 HG3 -0.34 -0.02 -0.25 -0.04 2.56 1.92 1x36A1 MET 258 HE3 -0.94 0.00 -0.11 -0.04 2.10 1.01 1x36A1 ILE 259 H 0.09 0.61 0.23 -0.55 8.25 8.63 1x36A1 ILE 259 HA 0.13 0.35 1.05 -0.75 4.18 4.95 1x36A1 ILE 259 HB -0.22 -0.03 0.04 -0.04 1.89 1.63 1x36A1 ILE 259 HG12 -0.15 0.02 -0.25 -0.04 1.49 1.07 1x36A1 ILE 259 HG13 -0.13 -0.03 -0.23 -0.04 1.21 0.78 1x36A1 ILE 259 HG23 -0.29 0.01 -0.37 -0.04 0.93 0.23 1x36A1 ILE 259 HD13 -1.19 -0.00 -0.15 -0.04 0.88 -0.51 1x36A1 GLU 260 H 0.08 0.19 0.19 -0.55 8.60 8.52 1x36A1 GLU 260 HA 0.02 0.06 0.45 -0.75 4.29 4.06 1x36A1 GLU 260 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 1x36A1 GLU 260 HB3 -0.01 0.05 0.17 -0.04 1.99 2.16 1x36A1 GLU 260 HG2 -0.07 0.03 0.03 -0.04 2.34 2.29 1x36A1 GLU 260 HG3 -0.10 -0.04 -0.01 -0.04 2.34 2.14 1x36A1 PRO 261 HA -0.49 0.24 0.62 -0.51 4.44 4.31 1x36A1 PRO 261 HB2 -0.34 -0.01 0.01 -0.04 2.28 1.89 1x36A1 PRO 261 HB3 -0.72 0.05 0.13 -0.04 2.02 1.43 1x36A1 PRO 261 HG2 -0.10 -0.00 0.07 -0.04 2.03 1.96 1x36A1 PRO 261 HG3 -0.07 0.02 0.07 -0.04 2.03 2.01 1x36A1 PRO 261 HD2 0.04 0.02 0.26 -0.04 3.68 3.96 1x36A1 PRO 261 HD3 0.21 0.15 0.08 -0.04 3.65 4.05 1x36A1 THR 262 H -0.35 0.74 0.19 -0.55 8.28 8.31 1x36A1 THR 262 HA -0.13 0.03 0.58 -0.75 4.39 4.12 1x36A1 THR 262 HB -0.07 0.09 -0.15 -0.04 4.32 4.16 1x36A1 THR 262 HG23 -0.10 -0.01 -0.44 -0.04 1.22 0.63 1x36A1 ALA 263 H -0.10 0.11 0.12 -0.55 8.40 7.98 1x36A1 ALA 263 HA -0.13 0.06 0.53 -0.75 4.34 4.04 1x36A1 ALA 263 HB3 -0.07 -0.00 0.13 -0.04 1.41 1.42 1x36A1 SER 264 H -0.13 0.12 0.21 -0.55 8.46 8.11 1x36A1 SER 264 HA -0.14 0.41 0.32 -0.75 4.49 4.32 1x36A1 SER 264 HB2 -0.10 0.04 -0.01 -0.04 3.95 3.84 1x36A1 SER 264 HB3 -0.15 0.07 0.00 -0.04 3.93 3.81 1x36A1 ALA 265 H -0.06 0.00 -0.26 -0.55 8.40 7.53 1x36A1 ALA 265 HA -0.02 0.09 0.33 -0.75 4.34 3.99 1x36A1 ALA 265 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1x36A1 LEU 266 H -0.04 0.38 -0.45 -0.55 8.37 7.71 1x36A1 LEU 266 HA -0.01 0.11 0.66 -0.75 4.35 4.36 1x36A1 LEU 266 HB2 -0.03 0.12 0.01 -0.04 1.64 1.70 1x36A1 LEU 266 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.65 1x36A1 LEU 266 HG -0.04 -0.11 -0.05 -0.04 1.64 1.41 1x36A1 LEU 266 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1x36A1 LEU 266 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.76 1x36A1 ASN 267 H -0.03 0.39 -0.24 -0.55 8.53 8.11 1x36A1 ASN 267 HA 0.04 0.04 0.54 -0.75 4.76 4.62 1x36A1 ASN 267 HB2 -0.08 0.07 0.11 -0.04 2.88 2.94 1x36A1 ASN 267 HB3 -0.05 -0.07 0.20 -0.04 2.79 2.83 1x36A1 ASN 267 HD21 -0.04 0.19 0.07 -0.04 7.03 7.21 1x36A1 ASN 267 HD22 -0.22 0.32 -0.03 -0.04 7.74 7.78 1x36A1 ASN 268 H 0.07 0.22 0.16 -0.55 8.53 8.44 1x36A1 ASN 268 HA 0.08 0.18 0.73 -0.75 4.76 5.00 1x36A1 ASN 268 HB2 0.04 0.05 0.12 -0.04 2.88 3.05 1x36A1 ASN 268 HB3 0.03 -0.11 0.08 -0.04 2.79 2.75 1x36A1 ASN 268 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 1x36A1 ASN 268 HD22 0.02 -0.03 0.04 -0.04 7.74 7.74