============================================================================= 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. PHE 5 1.000 32.625 61.437 45.461 -99.200 -91.000 TYR 8 0.840 18.202 55.446 38.501 -99.200 -91.000 TYR 11 0.840 21.918 61.238 32.228 -99.200 -91.000 PHE 26 1.000 25.630 57.944 63.040 -99.200 -91.000 PHE 34 1.000 30.534 57.367 68.507 -99.200 -91.000 PHE 46 1.000 14.550 67.799 39.994 -99.200 -91.000 TYR 55 0.840 20.814 66.310 30.225 -99.200 -91.000 TRP 57 1.040 25.017 68.135 34.857 -99.200 -91.000 TRP6 57 1.020 23.431 66.854 36.064 -99.200 -91.000 PHE 63 1.000 12.486 69.678 47.597 -99.200 -91.000 PHE 84 1.000 7.585 65.715 48.696 -99.200 -91.000 PHE 85 1.000 3.870 73.795 49.109 -99.200 -91.000 HIS 86 0.900 12.155 70.846 51.554 -99.200 -91.000 HIS 113 0.900 3.259 59.006 39.723 -99.200 -91.000 PHE 114 1.000 3.939 66.339 36.344 -99.200 -91.000 PHE 115 1.000 10.077 62.472 40.771 -99.200 -91.000 TYR 131 0.840 7.406 68.009 32.952 -99.200 -91.000 PHE 139 1.000 7.408 56.873 41.495 -99.200 -91.000 PHE 146 1.000 13.964 57.585 46.614 -99.200 -91.000 PHE 148 1.000 20.385 49.142 50.337 -99.200 -91.000 TYR 152 0.840 21.610 50.347 55.053 -99.200 -91.000 TRP 156 1.040 16.013 52.473 63.048 -99.200 -91.000 TRP6 156 1.020 13.991 51.285 63.387 -99.200 -91.000 HIS 157 0.900 23.441 51.986 58.959 -99.200 -91.000 PHE 163 1.000 19.158 44.711 67.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3aA1 THR 89 HA -0.01 -0.07 0.19 -0.75 4.39 3.74 1l3aA1 THR 89 HB -0.02 0.03 0.02 -0.04 4.32 4.31 1l3aA1 THR 89 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.17 1l3aA1 PRO 90 HA -0.02 0.10 0.52 -0.51 4.44 4.54 1l3aA1 PRO 90 HB2 -0.01 0.03 0.08 -0.04 2.28 2.34 1l3aA1 PRO 90 HB3 -0.00 0.00 0.09 -0.04 2.02 2.06 1l3aA1 PRO 90 HG2 -0.02 0.02 -0.12 -0.04 2.03 1.87 1l3aA1 PRO 90 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 1l3aA1 PRO 90 HD2 -0.02 0.08 0.14 -0.04 3.68 3.84 1l3aA1 PRO 90 HD3 -0.01 0.10 0.10 -0.04 3.65 3.80 1l3aA1 LYS 91 H -0.02 0.10 0.14 -0.55 8.42 8.09 1l3aA1 LYS 91 HA -0.13 0.18 0.78 -0.75 4.32 4.40 1l3aA1 LYS 91 HB2 -0.08 0.03 0.05 -0.04 1.87 1.84 1l3aA1 LYS 91 HB3 -0.03 -0.04 0.13 -0.04 1.79 1.81 1l3aA1 LYS 91 HG2 -0.23 -0.02 -0.05 -0.04 1.46 1.11 1l3aA1 LYS 91 HG3 -0.68 -0.03 -0.32 -0.04 1.46 0.38 1l3aA1 LYS 91 HD2 -0.28 -0.02 0.10 -0.04 1.69 1.44 1l3aA1 LYS 91 HD3 -0.19 0.01 0.00 -0.04 1.68 1.47 1l3aA1 LYS 91 HE2 -0.40 -0.03 -0.04 -0.04 2.99 2.48 1l3aA1 LYS 91 HE3 -0.93 0.02 -0.13 -0.04 2.99 1.90 1l3aA1 VAL 92 H -0.20 0.26 0.15 -0.55 8.24 7.89 1l3aA1 VAL 92 HA -0.02 0.17 0.97 -0.75 4.13 4.50 1l3aA1 VAL 92 HB -0.07 -0.01 0.02 -0.04 2.12 2.01 1l3aA1 VAL 92 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.78 1l3aA1 VAL 92 HG23 -0.03 0.04 -0.28 -0.04 0.95 0.63 1l3aA1 PHE 93 H 0.23 0.18 0.08 -0.55 8.34 8.27 1l3aA1 PHE 93 HA -0.03 0.15 0.88 -0.75 4.62 4.87 1l3aA1 PHE 93 HB2 -0.04 -0.03 0.19 -0.04 3.15 3.23 1l3aA1 PHE 93 HB3 -0.04 0.08 0.04 -0.04 3.06 3.10 1l3aA1 PHE 93 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.21 1l3aA1 PHE 93 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 1l3aA1 PHE 93 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 1l3aA1 VAL 94 H -0.00 0.18 0.13 -0.55 8.24 8.00 1l3aA1 VAL 94 HA 0.03 0.17 0.74 -0.75 4.13 4.32 1l3aA1 VAL 94 HB 0.00 -0.12 0.15 -0.04 2.12 2.11 1l3aA1 VAL 94 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1l3aA1 VAL 94 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.90 1l3aA1 GLY 95 H 0.03 0.07 0.01 -0.55 8.43 7.99 1l3aA1 GLY 95 HA2 0.03 0.27 0.49 -0.51 4.01 4.28 1l3aA1 GLY 95 HA3 -0.00 0.13 0.61 -0.51 4.01 4.25 1l3aA1 TYR 96 H 0.11 0.51 0.34 -0.55 8.29 8.69 1l3aA1 TYR 96 HA -0.08 0.08 0.75 -0.75 4.56 4.56 1l3aA1 TYR 96 HB2 -0.08 -0.01 0.13 -0.04 3.06 3.06 1l3aA1 TYR 96 HB3 -0.09 0.00 0.21 -0.04 2.98 3.06 1l3aA1 TYR 96 HD2 -0.13 -0.02 -0.01 -0.04 7.15 6.96 1l3aA1 TYR 96 HE2 -0.12 -0.00 -0.02 -0.04 6.85 6.66 1l3aA1 SER 97 H -0.40 0.18 0.25 -0.55 8.46 7.94 1l3aA1 SER 97 HA -0.47 0.42 1.26 -0.75 4.49 4.95 1l3aA1 SER 97 HB2 -0.33 -0.01 0.05 -0.04 3.95 3.62 1l3aA1 SER 97 HB3 -0.92 -0.02 -0.12 -0.04 3.93 2.83 1l3aA1 ILE 98 H -0.58 0.62 0.34 -0.55 8.25 8.08 1l3aA1 ILE 98 HA -0.40 0.12 0.90 -0.75 4.18 4.04 1l3aA1 ILE 98 HB -0.35 -0.01 0.15 -0.04 1.89 1.65 1l3aA1 ILE 98 HG12 -0.36 0.00 -0.08 -0.04 1.49 1.01 1l3aA1 ILE 98 HG13 -0.64 -0.02 -0.42 -0.04 1.21 0.10 1l3aA1 ILE 98 HG23 -0.15 -0.00 -0.07 -0.04 0.93 0.67 1l3aA1 ILE 98 HD13 -0.21 -0.00 -0.10 -0.04 0.88 0.52 1l3aA1 TYR 99 H -0.07 0.20 0.15 -0.55 8.29 8.02 1l3aA1 TYR 99 HA -0.21 0.15 1.08 -0.75 4.56 4.83 1l3aA1 TYR 99 HB2 0.02 -0.02 0.14 -0.04 3.06 3.16 1l3aA1 TYR 99 HB3 0.14 0.11 -0.02 -0.04 2.98 3.16 1l3aA1 TYR 99 HD2 -0.32 0.02 -0.06 -0.04 7.15 6.75 1l3aA1 TYR 99 HE2 0.09 0.01 -0.09 -0.04 6.85 6.81 1l3aA1 LYS 100 H 0.10 0.63 0.33 -0.55 8.42 8.92 1l3aA1 LYS 100 HA 0.12 0.17 0.93 -0.75 4.32 4.78 1l3aA1 LYS 100 HB2 0.05 0.10 0.12 -0.04 1.87 2.10 1l3aA1 LYS 100 HB3 0.07 -0.18 0.23 -0.04 1.79 1.87 1l3aA1 LYS 100 HG2 -0.00 -0.09 -0.49 -0.04 1.46 0.83 1l3aA1 LYS 100 HG3 0.01 0.15 0.02 -0.04 1.46 1.60 1l3aA1 LYS 100 HD2 0.05 -0.08 0.08 -0.04 1.69 1.70 1l3aA1 LYS 100 HD3 0.06 0.12 0.18 -0.04 1.68 2.00 1l3aA1 LYS 100 HE2 0.04 -0.05 0.04 -0.04 2.99 2.98 1l3aA1 LYS 100 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1l3aA1 GLY 101 H 0.09 0.10 0.18 -0.55 8.43 8.25 1l3aA1 GLY 101 HA2 0.06 0.06 0.37 -0.51 4.01 3.99 1l3aA1 GLY 101 HA3 0.06 0.00 0.40 -0.51 4.01 3.96 1l3aA1 LYS 102 H 0.10 0.04 0.05 -0.55 8.42 8.06 1l3aA1 LYS 102 HA 0.05 0.22 0.89 -0.75 4.32 4.73 1l3aA1 LYS 102 HB2 0.13 0.06 0.12 -0.04 1.87 2.13 1l3aA1 LYS 102 HB3 0.06 0.01 0.20 -0.04 1.79 2.03 1l3aA1 LYS 102 HG2 0.03 0.05 0.01 -0.04 1.46 1.51 1l3aA1 LYS 102 HG3 0.07 -0.10 0.04 -0.04 1.46 1.43 1l3aA1 LYS 102 HD2 0.02 0.03 0.07 -0.04 1.69 1.76 1l3aA1 LYS 102 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1l3aA1 LYS 102 HE2 0.20 0.07 0.02 -0.04 2.99 3.24 1l3aA1 LYS 102 HE3 -0.05 0.00 0.01 -0.04 2.99 2.92 1l3aA1 ALA 103 H 0.15 0.10 -0.09 -0.55 8.40 8.01 1l3aA1 ALA 103 HA 0.19 0.13 0.56 -0.75 4.34 4.46 1l3aA1 ALA 103 HB3 0.07 0.03 -0.01 -0.04 1.41 1.46 1l3aA1 ALA 104 H -0.25 0.54 0.35 -0.55 8.40 8.50 1l3aA1 ALA 104 HA -0.34 0.25 1.04 -0.75 4.34 4.52 1l3aA1 ALA 104 HB3 -1.05 -0.01 -0.03 -0.04 1.41 0.27 1l3aA1 LEU 105 H -0.39 0.56 0.35 -0.55 8.37 8.35 1l3aA1 LEU 105 HA -0.33 0.49 1.12 -0.75 4.35 4.88 1l3aA1 LEU 105 HB2 -0.63 0.02 -0.14 -0.04 1.64 0.85 1l3aA1 LEU 105 HB3 -0.39 -0.05 0.04 -0.04 1.64 1.21 1l3aA1 LEU 105 HG -0.39 -0.02 -0.39 -0.04 1.64 0.80 1l3aA1 LEU 105 HD13 -0.99 0.02 -0.13 -0.04 0.93 -0.21 1l3aA1 LEU 105 HD23 -0.49 -0.01 -0.15 -0.04 0.89 0.19 1l3aA1 THR 106 H -0.06 0.55 0.35 -0.55 8.28 8.56 1l3aA1 THR 106 HA -0.18 0.28 1.00 -0.75 4.39 4.74 1l3aA1 THR 106 HB 0.03 -0.04 0.04 -0.04 4.32 4.30 1l3aA1 THR 106 HG23 -0.09 0.01 -0.28 -0.04 1.22 0.82 1l3aA1 VAL 107 H -0.05 0.59 0.24 -0.55 8.24 8.47 1l3aA1 VAL 107 HA 0.03 0.33 1.04 -0.75 4.13 4.78 1l3aA1 VAL 107 HB 0.12 -0.07 0.17 -0.04 2.12 2.30 1l3aA1 VAL 107 HG13 0.26 -0.01 -0.15 -0.04 0.97 1.03 1l3aA1 VAL 107 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.67 1l3aA1 GLU 108 H 0.04 0.59 0.31 -0.55 8.60 8.99 1l3aA1 GLU 108 HA 0.04 0.12 0.92 -0.75 4.29 4.61 1l3aA1 GLU 108 HB2 0.03 -0.05 0.03 -0.04 2.09 2.05 1l3aA1 GLU 108 HB3 0.02 0.13 0.03 -0.04 1.99 2.13 1l3aA1 GLU 108 HG2 0.02 0.20 -0.01 -0.04 2.34 2.50 1l3aA1 GLU 108 HG3 0.01 -0.16 -0.42 -0.04 2.34 1.73 1l3aA1 PRO 109 HA -0.02 0.14 0.77 -0.51 4.44 4.82 1l3aA1 PRO 109 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 1l3aA1 PRO 109 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 1l3aA1 PRO 109 HG2 -0.02 0.05 0.05 -0.04 2.03 2.06 1l3aA1 PRO 109 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 1l3aA1 PRO 109 HD2 0.01 0.09 0.21 -0.04 3.68 3.94 1l3aA1 PRO 109 HD3 0.04 0.11 0.10 -0.04 3.65 3.85 1l3aA1 ARG 110 H -0.04 0.57 0.37 -0.55 8.46 8.81 1l3aA1 ARG 110 HA -0.02 0.12 0.93 -0.75 4.34 4.61 1l3aA1 ARG 110 HB2 -0.02 -0.02 -0.15 -0.04 1.90 1.66 1l3aA1 ARG 110 HB3 -0.03 -0.10 0.11 -0.04 1.80 1.73 1l3aA1 ARG 110 HG2 -0.02 0.18 -0.13 -0.04 1.67 1.65 1l3aA1 ARG 110 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.64 1l3aA1 ARG 110 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.11 1l3aA1 ARG 110 HD3 -0.01 -0.04 -0.10 -0.04 3.22 3.03 1l3aA1 SER 111 H -0.01 0.10 0.12 -0.55 8.46 8.12 1l3aA1 SER 111 HA 0.02 0.03 0.35 -0.75 4.49 4.14 1l3aA1 SER 111 HB2 0.02 -0.05 0.14 -0.04 3.95 4.01 1l3aA1 SER 111 HB3 0.02 -0.05 0.11 -0.04 3.93 3.97 1l3aA1 PRO 112 HA -0.12 0.22 0.29 -0.51 4.44 4.32 1l3aA1 PRO 112 HB2 -0.43 -0.07 -0.07 -0.04 2.28 1.66 1l3aA1 PRO 112 HB3 -0.21 0.06 0.13 -0.04 2.02 1.95 1l3aA1 PRO 112 HG2 0.15 0.08 0.12 -0.04 2.03 2.34 1l3aA1 PRO 112 HG3 0.00 -0.02 0.28 -0.04 2.03 2.25 1l3aA1 PRO 112 HD2 0.19 0.06 0.21 -0.04 3.68 4.10 1l3aA1 PRO 112 HD3 0.07 0.05 0.21 -0.04 3.65 3.94 1l3aA1 GLU 113 H -0.26 0.79 0.38 -0.55 8.60 8.97 1l3aA1 GLU 113 HA -0.04 0.17 0.90 -0.75 4.29 4.57 1l3aA1 GLU 113 HB2 -0.06 0.08 -0.01 -0.04 2.09 2.07 1l3aA1 GLU 113 HB3 -0.10 -0.16 0.17 -0.04 1.99 1.86 1l3aA1 GLU 113 HG2 -0.00 0.07 -0.10 -0.04 2.34 2.26 1l3aA1 GLU 113 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 1l3aA1 PHE 114 H 0.19 0.23 0.17 -0.55 8.34 8.38 1l3aA1 PHE 114 HA 0.02 0.10 1.09 -0.75 4.62 5.07 1l3aA1 PHE 114 HB2 -0.13 0.02 -0.03 -0.04 3.15 2.97 1l3aA1 PHE 114 HB3 -0.02 0.00 -0.11 -0.04 3.06 2.89 1l3aA1 PHE 114 HD2 -0.04 -0.01 -0.20 -0.04 7.28 6.99 1l3aA1 PHE 114 HE2 -0.03 0.05 -0.10 -0.04 7.38 7.26 1l3aA1 PHE 114 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 1l3aA1 SER 115 H 0.23 0.71 0.30 -0.55 8.46 9.15 1l3aA1 SER 115 HA 0.15 0.20 0.97 -0.75 4.49 5.05 1l3aA1 SER 115 HB2 0.09 0.03 0.11 -0.04 3.95 4.14 1l3aA1 SER 115 HB3 0.08 0.09 0.02 -0.04 3.93 4.08 1l3aA1 PRO 116 HA 0.09 0.06 0.55 -0.51 4.44 4.63 1l3aA1 PRO 116 HB2 0.02 0.10 0.06 -0.04 2.28 2.42 1l3aA1 PRO 116 HB3 0.26 -0.00 0.11 -0.04 2.02 2.35 1l3aA1 PRO 116 HG2 0.06 0.03 0.12 -0.04 2.03 2.19 1l3aA1 PRO 116 HG3 0.09 0.02 0.10 -0.04 2.03 2.20 1l3aA1 PRO 116 HD2 0.11 0.07 0.27 -0.04 3.68 4.09 1l3aA1 PRO 116 HD3 0.18 0.15 0.18 -0.04 3.65 4.12 1l3aA1 LEU 117 H -0.35 0.39 0.25 -0.55 8.37 8.12 1l3aA1 LEU 117 HA -0.05 0.18 0.87 -0.75 4.35 4.60 1l3aA1 LEU 117 HB2 -0.12 0.18 -0.32 -0.04 1.64 1.34 1l3aA1 LEU 117 HB3 -0.09 -0.42 0.09 -0.04 1.64 1.18 1l3aA1 LEU 117 HG -0.01 -0.02 -0.19 -0.04 1.64 1.38 1l3aA1 LEU 117 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1l3aA1 LEU 117 HD23 0.03 0.09 -0.26 -0.04 0.89 0.71 1l3aA1 ASP 118 H -0.08 0.07 0.03 -0.55 8.40 7.87 1l3aA1 ASP 118 HA -0.07 0.15 0.49 -0.75 4.63 4.45 1l3aA1 ASP 118 HB2 -0.06 0.04 0.17 -0.04 2.71 2.82 1l3aA1 ASP 118 HB3 -0.05 -0.04 0.21 -0.04 2.70 2.78 1l3aA1 SER 119 H -0.06 0.11 0.11 -0.55 8.46 8.07 1l3aA1 SER 119 HA -0.07 0.04 0.42 -0.75 4.49 4.14 1l3aA1 SER 119 HB2 -0.04 0.06 0.05 -0.04 3.95 3.98 1l3aA1 SER 119 HB3 -0.04 -0.00 0.13 -0.04 3.93 3.98 1l3aA1 GLY 120 H -0.12 0.19 0.29 -0.55 8.43 8.25 1l3aA1 GLY 120 HA2 -0.19 0.02 0.31 -0.51 4.01 3.65 1l3aA1 GLY 120 HA3 -0.09 -0.00 0.34 -0.51 4.01 3.75 1l3aA1 ALA 121 H -0.27 0.15 -0.68 -0.55 8.40 7.06 1l3aA1 ALA 121 HA -0.12 0.23 0.92 -0.75 4.34 4.61 1l3aA1 ALA 121 HB3 -0.08 -0.01 -0.10 -0.04 1.41 1.18 1l3aA1 PHE 122 H 0.07 0.25 0.16 -0.55 8.34 8.28 1l3aA1 PHE 122 HA 0.03 0.24 0.89 -0.75 4.62 5.02 1l3aA1 PHE 122 HB2 -0.03 0.00 -0.04 -0.04 3.15 3.04 1l3aA1 PHE 122 HB3 0.08 -0.03 -0.10 -0.04 3.06 2.97 1l3aA1 PHE 122 HD2 -0.02 0.05 -0.28 -0.04 7.28 6.99 1l3aA1 PHE 122 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 1l3aA1 PHE 122 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 1l3aA1 LYS 123 H 0.29 0.59 0.22 -0.55 8.42 8.97 1l3aA1 LYS 123 HA 0.14 0.12 0.86 -0.75 4.32 4.68 1l3aA1 LYS 123 HB2 0.06 0.00 -0.12 -0.04 1.87 1.78 1l3aA1 LYS 123 HB3 0.09 0.04 0.02 -0.04 1.79 1.89 1l3aA1 LYS 123 HG2 0.05 0.08 -0.07 -0.04 1.46 1.47 1l3aA1 LYS 123 HG3 0.03 -0.05 -0.04 -0.04 1.46 1.37 1l3aA1 LYS 123 HD2 0.05 -0.11 -0.51 -0.04 1.69 1.08 1l3aA1 LYS 123 HD3 0.02 0.06 -0.15 -0.04 1.68 1.57 1l3aA1 LYS 123 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1l3aA1 LYS 123 HE3 0.05 0.02 -0.08 -0.04 2.99 2.93 1l3aA1 LEU 124 H 0.10 0.15 0.12 -0.55 8.37 8.20 1l3aA1 LEU 124 HA -0.28 0.07 0.60 -0.75 4.35 3.98 1l3aA1 LEU 124 HB2 -0.09 -0.00 0.08 -0.04 1.64 1.59 1l3aA1 LEU 124 HB3 -0.03 -0.02 0.12 -0.04 1.64 1.67 1l3aA1 LEU 124 HG -0.50 0.12 -0.03 -0.04 1.64 1.19 1l3aA1 LEU 124 HD13 -0.15 0.05 -0.15 -0.04 0.93 0.64 1l3aA1 LEU 124 HD23 -0.10 -0.02 -0.49 -0.04 0.89 0.23 1l3aA1 SER 125 H -0.16 0.58 0.42 -0.55 8.46 8.75 1l3aA1 SER 125 HA -0.03 0.17 0.89 -0.75 4.49 4.77 1l3aA1 SER 125 HB2 -0.02 -0.03 -0.01 -0.04 3.95 3.84 1l3aA1 SER 125 HB3 0.01 0.02 -0.06 -0.04 3.93 3.85 1l3aA1 ARG 126 H -0.17 0.39 0.26 -0.55 8.46 8.38 1l3aA1 ARG 126 HA -0.07 0.11 0.86 -0.75 4.34 4.48 1l3aA1 ARG 126 HB2 -0.06 0.02 -0.11 -0.04 1.90 1.71 1l3aA1 ARG 126 HB3 -0.08 -0.06 0.13 -0.04 1.80 1.74 1l3aA1 ARG 126 HG2 -0.07 0.28 -0.09 -0.04 1.67 1.75 1l3aA1 ARG 126 HG3 -0.06 -0.06 0.07 -0.04 1.67 1.59 1l3aA1 ARG 126 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.08 1l3aA1 ARG 126 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.10 1l3aA1 GLU 127 H -0.08 0.07 0.14 -0.55 8.60 8.18 1l3aA1 GLU 127 HA -0.10 0.13 0.52 -0.75 4.29 4.08 1l3aA1 GLU 127 HB2 -0.07 -0.09 0.14 -0.04 2.09 2.02 1l3aA1 GLU 127 HB3 -0.08 0.12 0.16 -0.04 1.99 2.14 1l3aA1 GLU 127 HG2 -0.06 0.06 0.09 -0.04 2.34 2.40 1l3aA1 GLU 127 HG3 -0.05 -0.02 0.08 -0.04 2.34 2.31 1l3aA1 GLY 128 H -0.07 0.50 0.38 -0.55 8.43 8.70 1l3aA1 GLY 128 HA2 -0.06 0.28 0.54 -0.51 4.01 4.27 1l3aA1 GLY 128 HA3 -0.05 0.03 0.38 -0.51 4.01 3.86 1l3aA1 MET 129 H -0.06 0.49 0.33 -0.55 8.47 8.68 1l3aA1 MET 129 HA -0.11 0.07 0.61 -0.75 4.52 4.33 1l3aA1 MET 129 HB2 -0.09 -0.01 -0.04 -0.04 2.15 1.97 1l3aA1 MET 129 HB3 -0.10 -0.07 -0.03 -0.04 2.03 1.79 1l3aA1 MET 129 HG2 -0.07 0.08 -0.48 -0.04 2.63 2.11 1l3aA1 MET 129 HG3 -0.06 -0.01 -0.16 -0.04 2.56 2.29 1l3aA1 MET 129 HE3 -0.10 -0.01 -0.17 -0.04 2.10 1.78 1l3aA1 VAL 130 H -0.14 0.51 0.29 -0.55 8.24 8.35 1l3aA1 VAL 130 HA -0.06 0.23 1.04 -0.75 4.13 4.59 1l3aA1 VAL 130 HB -0.28 -0.05 0.10 -0.04 2.12 1.86 1l3aA1 VAL 130 HG13 0.02 0.01 -0.23 -0.04 0.97 0.72 1l3aA1 VAL 130 HG23 -0.31 -0.01 -0.14 -0.04 0.95 0.45 1l3aA1 MET 131 H 0.00 0.81 0.32 -0.55 8.47 9.06 1l3aA1 MET 131 HA 0.03 0.11 0.91 -0.75 4.52 4.81 1l3aA1 MET 131 HB2 0.03 0.00 0.07 -0.04 2.15 2.22 1l3aA1 MET 131 HB3 0.05 0.00 -0.09 -0.04 2.03 1.95 1l3aA1 MET 131 HG2 -0.00 0.04 -0.19 -0.04 2.63 2.43 1l3aA1 MET 131 HG3 0.02 0.02 -0.12 -0.04 2.56 2.44 1l3aA1 MET 131 HE3 -0.05 0.02 -0.39 -0.04 2.10 1.64 1l3aA1 LEU 132 H 0.14 0.64 0.33 -0.55 8.37 8.94 1l3aA1 LEU 132 HA 0.04 0.28 0.96 -0.75 4.35 4.87 1l3aA1 LEU 132 HB2 0.40 -0.03 0.17 -0.04 1.64 2.14 1l3aA1 LEU 132 HB3 0.12 -0.00 -0.06 -0.04 1.64 1.66 1l3aA1 LEU 132 HG 0.22 0.02 -0.16 -0.04 1.64 1.68 1l3aA1 LEU 132 HD13 0.50 -0.02 -0.15 -0.04 0.93 1.23 1l3aA1 LEU 132 HD23 0.16 0.01 -0.15 -0.04 0.89 0.86 1l3aA1 GLN 133 H -0.06 0.62 0.32 -0.55 8.47 8.80 1l3aA1 GLN 133 HA 0.21 0.25 1.07 -0.75 4.36 5.14 1l3aA1 GLN 133 HB2 0.17 -0.08 0.12 -0.04 2.15 2.32 1l3aA1 GLN 133 HB3 0.32 0.02 -0.11 -0.04 2.02 2.21 1l3aA1 GLN 133 HG2 0.15 0.02 -0.20 -0.04 2.40 2.33 1l3aA1 GLN 133 HG3 0.09 -0.01 -0.43 -0.04 2.39 2.00 1l3aA1 GLN 133 HE21 0.04 0.01 -0.11 -0.04 6.97 6.87 1l3aA1 GLN 133 HE22 0.07 -0.02 -0.16 -0.04 7.69 7.54 1l3aA1 PHE 134 H 0.38 0.88 0.33 -0.55 8.34 9.37 1l3aA1 PHE 134 HA -0.06 0.34 1.14 -0.75 4.62 5.29 1l3aA1 PHE 134 HB2 0.02 -0.04 0.14 -0.04 3.15 3.24 1l3aA1 PHE 134 HB3 -0.03 0.00 -0.04 -0.04 3.06 2.95 1l3aA1 PHE 134 HD2 0.05 0.09 -0.20 -0.04 7.28 7.18 1l3aA1 PHE 134 HE2 0.14 0.01 -0.21 -0.04 7.38 7.28 1l3aA1 PHE 134 HZ 0.28 -0.03 -0.20 -0.04 7.32 7.33 1l3aA1 ALA 135 H -0.26 0.64 0.34 -0.55 8.40 8.57 1l3aA1 ALA 135 HA -0.21 0.24 0.95 -0.75 4.34 4.56 1l3aA1 ALA 135 HB3 -1.29 -0.02 -0.21 -0.04 1.41 -0.15 1l3aA1 PRO 136 HA 0.01 0.22 0.74 -0.51 4.44 4.91 1l3aA1 PRO 136 HB2 -0.03 -0.06 0.04 -0.04 2.28 2.19 1l3aA1 PRO 136 HB3 -0.01 0.07 0.16 -0.04 2.02 2.19 1l3aA1 PRO 136 HG2 -0.02 0.06 0.12 -0.04 2.03 2.15 1l3aA1 PRO 136 HG3 -0.01 0.00 0.06 -0.04 2.03 2.04 1l3aA1 PRO 136 HD2 -0.09 0.13 0.16 -0.04 3.68 3.83 1l3aA1 PRO 136 HD3 -0.06 0.21 0.19 -0.04 3.65 3.95 1l3aA1 ALA 137 H 0.04 0.64 0.26 -0.55 8.40 8.80 1l3aA1 ALA 137 HA -0.23 0.08 0.64 -0.75 4.34 4.08 1l3aA1 ALA 137 HB3 -0.07 -0.04 -0.04 -0.04 1.41 1.22 1l3aA1 ALA 138 H -0.20 0.26 0.18 -0.55 8.40 8.09 1l3aA1 ALA 138 HA -0.06 0.09 0.46 -0.75 4.34 4.07 1l3aA1 ALA 138 HB3 -0.06 -0.04 0.04 -0.04 1.41 1.31 1l3aA1 GLY 139 H -0.09 0.13 0.09 -0.55 8.43 8.02 1l3aA1 GLY 139 HA2 -0.07 0.25 0.87 -0.51 4.01 4.55 1l3aA1 GLY 139 HA3 -0.05 0.04 0.28 -0.51 4.01 3.77 1l3aA1 VAL 140 H -0.05 0.18 0.12 -0.55 8.24 7.94 1l3aA1 VAL 140 HA -0.05 0.04 0.30 -0.75 4.13 3.66 1l3aA1 VAL 140 HB -0.04 -0.03 -0.01 -0.04 2.12 2.01 1l3aA1 VAL 140 HG13 -0.05 -0.00 -0.26 -0.04 0.97 0.62 1l3aA1 VAL 140 HG23 -0.03 0.01 0.07 -0.04 0.95 0.96 1l3aA1 ARG 141 H -0.11 0.00 -0.55 -0.55 8.46 7.24 1l3aA1 ARG 141 HA -0.27 0.09 0.15 -0.75 4.34 3.55 1l3aA1 ARG 141 HB2 -0.06 -0.01 -0.26 -0.04 1.90 1.52 1l3aA1 ARG 141 HB3 -0.07 0.01 0.13 -0.04 1.80 1.83 1l3aA1 ARG 141 HG2 -0.06 0.18 -0.00 -0.04 1.67 1.75 1l3aA1 ARG 141 HG3 -0.05 -0.08 -0.04 -0.04 1.67 1.45 1l3aA1 ARG 141 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 1l3aA1 ARG 141 HD3 0.04 0.01 -0.11 -0.04 3.22 3.13 1l3aA1 GLN 142 H -0.30 0.26 -0.13 -0.55 8.47 7.76 1l3aA1 GLN 142 HA -0.17 0.16 0.70 -0.75 4.36 4.30 1l3aA1 GLN 142 HB2 -0.08 0.12 -0.06 -0.04 2.15 2.09 1l3aA1 GLN 142 HB3 -0.09 -0.14 -0.02 -0.04 2.02 1.73 1l3aA1 GLN 142 HG2 0.10 -0.17 0.13 -0.04 2.40 2.42 1l3aA1 GLN 142 HG3 0.05 0.06 0.08 -0.04 2.39 2.53 1l3aA1 GLN 142 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 1l3aA1 GLN 142 HE22 0.11 0.04 -0.00 -0.04 7.69 7.80 1l3aA1 TYR 143 H 0.21 0.22 0.12 -0.55 8.29 8.30 1l3aA1 TYR 143 HA -0.12 0.10 1.10 -0.75 4.56 4.88 1l3aA1 TYR 143 HB2 -0.34 -0.05 -0.08 -0.04 3.06 2.54 1l3aA1 TYR 143 HB3 -0.63 0.10 -0.25 -0.04 2.98 2.16 1l3aA1 TYR 143 HD2 0.03 0.01 -0.35 -0.04 7.15 6.81 1l3aA1 TYR 143 HE2 0.01 0.10 -0.27 -0.04 6.85 6.64 1l3aA1 ASP 144 H -0.09 0.52 0.15 -0.55 8.40 8.44 1l3aA1 ASP 144 HA 0.08 0.12 0.74 -0.75 4.63 4.82 1l3aA1 ASP 144 HB2 -0.00 0.02 0.09 -0.04 2.71 2.77 1l3aA1 ASP 144 HB3 -0.03 0.12 0.22 -0.04 2.70 2.97 1l3aA1 TRP 145 H 0.39 0.35 0.08 -0.55 7.97 8.24 1l3aA1 TRP 145 HA 0.07 0.11 0.34 -0.75 4.62 4.39 1l3aA1 TRP 145 HB2 0.04 0.02 0.02 -0.04 3.23 3.27 1l3aA1 TRP 145 HB3 0.04 0.03 0.08 -0.04 3.23 3.34 1l3aA1 TRP 145 HD1 0.09 0.10 0.08 -0.04 7.22 7.46 1l3aA1 TRP 145 HE1 0.19 -0.03 -0.03 -0.04 10.20 10.30 1l3aA1 TRP 145 HE3 0.02 0.01 -0.16 -0.04 7.59 7.42 1l3aA1 TRP 145 HZ2 0.04 0.00 -0.14 -0.04 7.44 7.30 1l3aA1 TRP 145 HZ3 -0.08 0.02 -0.22 -0.04 7.13 6.81 1l3aA1 TRP 145 HH2 -0.21 -0.04 -0.27 -0.04 7.19 6.63 1l3aA1 SER 146 H 0.12 -0.04 -0.92 -0.55 8.46 7.08 1l3aA1 SER 146 HA 0.11 0.13 0.53 -0.75 4.49 4.52 1l3aA1 SER 146 HB2 0.08 -0.02 0.03 -0.04 3.95 4.00 1l3aA1 SER 146 HB3 0.06 -0.03 0.02 -0.04 3.93 3.94 1l3aA1 ARG 147 H 0.04 0.27 -0.09 -0.55 8.46 8.13 1l3aA1 ARG 147 HA 0.05 0.22 0.82 -0.75 4.34 4.67 1l3aA1 ARG 147 HB2 0.02 -0.07 0.10 -0.04 1.90 1.91 1l3aA1 ARG 147 HB3 0.01 0.00 0.25 -0.04 1.80 2.02 1l3aA1 ARG 147 HG2 0.03 0.00 0.05 -0.04 1.67 1.70 1l3aA1 ARG 147 HG3 0.03 0.04 -0.05 -0.04 1.67 1.65 1l3aA1 ARG 147 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1l3aA1 ARG 147 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 1l3aA1 LYS 148 H 0.10 0.21 -0.56 -0.55 8.42 7.62 1l3aA1 LYS 148 HA 0.03 0.22 0.83 -0.75 4.32 4.64 1l3aA1 LYS 148 HB2 0.18 0.06 -0.14 -0.04 1.87 1.93 1l3aA1 LYS 148 HB3 0.15 -0.16 -0.01 -0.04 1.79 1.72 1l3aA1 LYS 148 HG2 0.18 0.08 -0.04 -0.04 1.46 1.63 1l3aA1 LYS 148 HG3 0.19 -0.06 -0.31 -0.04 1.46 1.24 1l3aA1 LYS 148 HD2 0.48 -0.07 -0.14 -0.04 1.69 1.92 1l3aA1 LYS 148 HD3 0.54 -0.03 0.03 -0.04 1.68 2.18 1l3aA1 LYS 148 HE2 0.17 0.07 -0.00 -0.04 2.99 3.18 1l3aA1 LYS 148 HE3 0.16 -0.06 -0.09 -0.04 2.99 2.96 1l3aA1 GLN 149 H 0.14 0.56 0.35 -0.55 8.47 8.97 1l3aA1 GLN 149 HA 0.12 0.16 0.91 -0.75 4.36 4.79 1l3aA1 GLN 149 HB2 0.08 -0.04 0.07 -0.04 2.15 2.22 1l3aA1 GLN 149 HB3 0.09 0.02 -0.05 -0.04 2.02 2.04 1l3aA1 GLN 149 HG2 0.05 0.09 -0.24 -0.04 2.40 2.26 1l3aA1 GLN 149 HG3 0.02 -0.07 -0.10 -0.04 2.39 2.20 1l3aA1 GLN 149 HE21 0.04 -0.04 -0.09 -0.04 6.97 6.84 1l3aA1 GLN 149 HE22 0.04 0.05 -0.18 -0.04 7.69 7.56 1l3aA1 VAL 150 H 0.16 0.17 0.17 -0.55 8.24 8.18 1l3aA1 VAL 150 HA 0.28 0.40 1.24 -0.75 4.13 5.30 1l3aA1 VAL 150 HB 0.14 0.02 -0.01 -0.04 2.12 2.22 1l3aA1 VAL 150 HG13 0.15 -0.00 -0.19 -0.04 0.97 0.88 1l3aA1 VAL 150 HG23 0.10 -0.02 -0.06 -0.04 0.95 0.94 1l3aA1 PHE 151 H 0.32 0.63 0.32 -0.55 8.34 9.05 1l3aA1 PHE 151 HA 0.10 0.11 0.80 -0.75 4.62 4.88 1l3aA1 PHE 151 HB2 0.12 0.01 -0.23 -0.04 3.15 3.01 1l3aA1 PHE 151 HB3 0.21 -0.03 -0.01 -0.04 3.06 3.19 1l3aA1 PHE 151 HD2 0.01 -0.00 -0.16 -0.04 7.28 7.09 1l3aA1 PHE 151 HE2 -0.28 -0.01 -0.11 -0.04 7.38 6.94 1l3aA1 PHE 151 HZ -0.79 -0.05 -0.18 -0.04 7.32 6.26 1l3aA1 SER 152 H -0.41 0.15 0.10 -0.55 8.46 7.76 1l3aA1 SER 152 HA -0.08 0.20 0.81 -0.75 4.49 4.67 1l3aA1 SER 152 HB2 -0.16 -0.03 0.09 -0.04 3.95 3.80 1l3aA1 SER 152 HB3 -0.13 -0.00 -0.16 -0.04 3.93 3.60 1l3aA1 LEU 153 H -0.09 0.78 0.32 -0.55 8.37 8.83 1l3aA1 LEU 153 HA -0.19 0.09 0.87 -0.75 4.35 4.37 1l3aA1 LEU 153 HB2 -0.16 0.01 0.21 -0.04 1.64 1.66 1l3aA1 LEU 153 HB3 -0.22 -0.01 -0.06 -0.04 1.64 1.31 1l3aA1 LEU 153 HG 0.12 0.05 -0.23 -0.04 1.64 1.54 1l3aA1 LEU 153 HD13 0.04 -0.00 -0.14 -0.04 0.93 0.79 1l3aA1 LEU 153 HD23 -0.12 0.01 -0.15 -0.04 0.89 0.59 1l3aA1 SER 154 H -0.14 0.13 0.10 -0.55 8.46 8.01 1l3aA1 SER 154 HA -0.12 0.25 0.55 -0.75 4.49 4.43 1l3aA1 SER 154 HB2 -0.09 0.05 0.16 -0.04 3.95 4.03 1l3aA1 SER 154 HB3 -0.10 0.11 0.08 -0.04 3.93 3.98 1l3aA1 VAL 155 H -0.10 0.26 0.18 -0.55 8.24 8.04 1l3aA1 VAL 155 HA -0.14 0.12 0.38 -0.75 4.13 3.74 1l3aA1 VAL 155 HB -0.09 -0.02 0.16 -0.04 2.12 2.14 1l3aA1 VAL 155 HG13 -0.11 0.01 -0.18 -0.04 0.97 0.65 1l3aA1 VAL 155 HG23 -0.12 0.07 0.02 -0.04 0.95 0.88 1l3aA1 THR 156 H -0.07 0.11 -0.12 -0.55 8.28 7.65 1l3aA1 THR 156 HA -0.03 0.14 0.43 -0.75 4.39 4.17 1l3aA1 THR 156 HB -0.01 -0.02 0.03 -0.04 4.32 4.27 1l3aA1 THR 156 HG23 0.03 0.03 -0.05 -0.04 1.22 1.18 1l3aA1 GLU 157 H -0.10 0.08 -0.33 -0.55 8.60 7.71 1l3aA1 GLU 157 HA -0.00 0.11 0.46 -0.75 4.29 4.11 1l3aA1 GLU 157 HB2 -0.29 0.04 0.10 -0.04 2.09 1.90 1l3aA1 GLU 157 HB3 -0.92 0.05 0.00 -0.04 1.99 1.08 1l3aA1 GLU 157 HG2 -0.08 0.07 0.00 -0.04 2.34 2.30 1l3aA1 GLU 157 HG3 -0.06 -0.10 0.01 -0.04 2.34 2.15 1l3aA1 ILE 158 H -0.15 0.46 -0.26 -0.55 8.25 7.76 1l3aA1 ILE 158 HA -0.13 0.02 0.35 -0.75 4.18 3.66 1l3aA1 ILE 158 HB -0.16 0.18 0.10 -0.04 1.89 1.96 1l3aA1 ILE 158 HG12 -0.63 -0.04 -0.06 -0.04 1.49 0.71 1l3aA1 ILE 158 HG13 -0.28 0.08 -0.15 -0.04 1.21 0.82 1l3aA1 ILE 158 HG23 -0.23 -0.00 -0.14 -0.04 0.93 0.52 1l3aA1 ILE 158 HD13 -0.30 -0.03 -0.13 -0.04 0.88 0.38 1l3aA1 GLY 159 H -0.03 0.29 -0.42 -0.55 8.43 7.72 1l3aA1 GLY 159 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1l3aA1 GLY 159 HA3 0.01 0.07 0.24 -0.51 4.01 3.82 1l3aA1 SER 160 H 0.09 0.25 -0.47 -0.55 8.46 7.79 1l3aA1 SER 160 HA 0.10 0.05 0.38 -0.75 4.49 4.27 1l3aA1 SER 160 HB2 0.38 0.20 0.13 -0.04 3.95 4.61 1l3aA1 SER 160 HB3 0.23 -0.04 -0.08 -0.04 3.93 4.01 1l3aA1 ILE 161 H 0.17 0.32 -0.28 -0.55 8.25 7.91 1l3aA1 ILE 161 HA 0.22 0.06 0.37 -0.75 4.18 4.08 1l3aA1 ILE 161 HB 0.28 0.11 0.08 -0.04 1.89 2.32 1l3aA1 ILE 161 HG12 0.24 0.19 0.01 -0.04 1.49 1.89 1l3aA1 ILE 161 HG13 0.34 -0.06 -0.08 -0.04 1.21 1.36 1l3aA1 ILE 161 HG23 0.20 -0.02 -0.16 -0.04 0.93 0.91 1l3aA1 ILE 161 HD13 0.32 -0.02 -0.15 -0.04 0.88 0.99 1l3aA1 ILE 162 H 0.13 0.47 -0.12 -0.55 8.25 8.18 1l3aA1 ILE 162 HA 0.09 0.08 0.48 -0.75 4.18 4.07 1l3aA1 ILE 162 HB 0.07 -0.03 0.07 -0.04 1.89 1.95 1l3aA1 ILE 162 HG12 0.07 0.14 0.08 -0.04 1.49 1.75 1l3aA1 ILE 162 HG13 0.06 0.07 -0.15 -0.04 1.21 1.15 1l3aA1 ILE 162 HG23 0.15 -0.01 -0.03 -0.04 0.93 1.00 1l3aA1 ILE 162 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 1l3aA1 SER 163 H 0.09 0.31 -0.53 -0.55 8.46 7.78 1l3aA1 SER 163 HA 0.06 0.16 0.81 -0.75 4.49 4.76 1l3aA1 SER 163 HB2 0.04 -0.09 0.13 -0.04 3.95 3.99 1l3aA1 SER 163 HB3 0.04 -0.04 -0.03 -0.04 3.93 3.86 1l3aA1 LEU 164 H 0.12 0.28 -0.45 -0.55 8.37 7.77 1l3aA1 LEU 164 HA 0.03 -0.03 0.54 -0.75 4.35 4.13 1l3aA1 LEU 164 HB2 0.08 0.17 0.13 -0.04 1.64 1.98 1l3aA1 LEU 164 HB3 0.01 0.00 0.06 -0.04 1.64 1.68 1l3aA1 LEU 164 HG -0.12 0.11 -0.22 -0.04 1.64 1.37 1l3aA1 LEU 164 HD13 -0.02 -0.04 -0.29 -0.04 0.93 0.54 1l3aA1 LEU 164 HD23 -0.23 -0.02 -0.15 -0.04 0.89 0.44 1l3aA1 GLY 165 H 0.02 0.05 0.14 -0.55 8.43 8.09 1l3aA1 GLY 165 HA2 0.03 0.17 0.47 -0.51 4.01 4.17 1l3aA1 GLY 165 HA3 0.02 -0.06 0.35 -0.51 4.01 3.82 1l3aA1 THR 166 H 0.02 0.11 0.14 -0.55 8.28 8.01 1l3aA1 THR 166 HA 0.05 0.13 0.40 -0.75 4.39 4.21 1l3aA1 THR 166 HB -0.01 -0.05 0.12 -0.04 4.32 4.34 1l3aA1 THR 166 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1l3aA1 LYS 167 H -0.00 -0.00 -0.09 -0.55 8.42 7.76 1l3aA1 LYS 167 HA -0.08 0.28 0.89 -0.75 4.32 4.66 1l3aA1 LYS 167 HB2 -0.02 -0.07 0.06 -0.04 1.87 1.81 1l3aA1 LYS 167 HB3 -0.03 0.02 0.17 -0.04 1.79 1.91 1l3aA1 LYS 167 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 1l3aA1 LYS 167 HG3 -0.05 0.08 0.02 -0.04 1.46 1.47 1l3aA1 LYS 167 HD2 -0.04 -0.06 -0.46 -0.04 1.69 1.09 1l3aA1 LYS 167 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1l3aA1 LYS 167 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1l3aA1 LYS 167 HE3 -0.04 0.06 -0.03 -0.04 2.99 2.94 1l3aA1 ASP 168 H 0.05 0.18 -0.47 -0.55 8.40 7.61 1l3aA1 ASP 168 HA -0.01 0.15 0.80 -0.75 4.63 4.82 1l3aA1 ASP 168 HB2 0.02 -0.03 0.07 -0.04 2.71 2.73 1l3aA1 ASP 168 HB3 -0.00 0.12 0.12 -0.04 2.70 2.90 1l3aA1 SER 169 H -0.04 0.16 0.25 -0.55 8.46 8.29 1l3aA1 SER 169 HA -0.09 0.33 0.93 -0.75 4.49 4.91 1l3aA1 SER 169 HB2 -0.07 -0.08 0.03 -0.04 3.95 3.79 1l3aA1 SER 169 HB3 -0.13 0.03 0.16 -0.04 3.93 3.95 1l3aA1 CYS 170 H -0.22 0.58 0.38 -0.55 8.50 8.70 1l3aA1 CYS 170 HA -0.18 0.08 0.59 -0.75 4.58 4.32 1l3aA1 CYS 170 HB2 -0.31 -0.04 0.05 -0.04 2.97 2.63 1l3aA1 CYS 170 HB3 -0.11 0.13 -0.10 -0.04 2.97 2.85 1l3aA1 GLU 171 H -0.33 0.25 0.19 -0.55 8.60 8.17 1l3aA1 GLU 171 HA -0.56 0.31 1.08 -0.75 4.29 4.36 1l3aA1 GLU 171 HB2 -0.16 -0.05 -0.17 -0.04 2.09 1.67 1l3aA1 GLU 171 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 1l3aA1 GLU 171 HG2 -0.66 0.03 -0.12 -0.04 2.34 1.56 1l3aA1 GLU 171 HG3 -0.32 0.01 0.01 -0.04 2.34 1.99 1l3aA1 PHE 172 H -0.42 0.78 0.37 -0.55 8.34 8.52 1l3aA1 PHE 172 HA 0.15 0.18 1.08 -0.75 4.62 5.27 1l3aA1 PHE 172 HB2 0.01 -0.07 0.11 -0.04 3.15 3.17 1l3aA1 PHE 172 HB3 0.18 0.01 0.04 -0.04 3.06 3.25 1l3aA1 PHE 172 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.18 1l3aA1 PHE 172 HE2 0.01 0.01 -0.11 -0.04 7.38 7.25 1l3aA1 PHE 172 HZ 0.03 0.06 -0.13 -0.04 7.32 7.23 1l3aA1 PHE 173 H 0.57 0.20 0.19 -0.55 8.34 8.75 1l3aA1 PHE 173 HA 0.14 0.25 1.12 -0.75 4.62 5.38 1l3aA1 PHE 173 HB2 0.13 -0.02 0.15 -0.04 3.15 3.37 1l3aA1 PHE 173 HB3 0.11 0.03 -0.02 -0.04 3.06 3.14 1l3aA1 PHE 173 HD2 0.06 0.00 -0.07 -0.04 7.28 7.22 1l3aA1 PHE 173 HE2 -0.01 0.02 -0.10 -0.04 7.38 7.25 1l3aA1 PHE 173 HZ -0.02 -0.00 -0.09 -0.04 7.32 7.18 1l3aA1 HIS 174 H 0.35 0.91 0.41 -0.55 8.41 9.53 1l3aA1 HIS 174 HA 0.15 0.16 1.07 -0.75 4.63 5.24 1l3aA1 HIS 174 HB2 0.29 0.02 0.19 -0.04 3.26 3.72 1l3aA1 HIS 174 HB3 0.05 -0.02 0.01 -0.04 3.20 3.20 1l3aA1 HIS 174 HD2 0.20 0.33 -0.45 -0.04 6.97 7.01 1l3aA1 HIS 174 HE1 -0.57 0.34 0.10 -0.04 7.75 7.57 1l3aA1 ASP 175 H 0.13 0.24 0.08 -0.55 8.40 8.30 1l3aA1 ASP 175 HA 0.11 0.32 1.05 -0.75 4.63 5.36 1l3aA1 ASP 175 HB2 0.12 -0.02 -0.13 -0.04 2.71 2.65 1l3aA1 ASP 175 HB3 0.08 0.01 0.03 -0.04 2.70 2.77 1l3aA1 PRO 176 HA 0.01 0.06 0.41 -0.51 4.44 4.41 1l3aA1 PRO 176 HB2 0.03 -0.04 0.07 -0.04 2.28 2.30 1l3aA1 PRO 176 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 1l3aA1 PRO 176 HG2 0.05 0.01 0.06 -0.04 2.03 2.10 1l3aA1 PRO 176 HG3 0.04 0.04 0.04 -0.04 2.03 2.10 1l3aA1 PRO 176 HD2 0.06 0.36 0.28 -0.04 3.68 4.34 1l3aA1 PRO 176 HD3 0.09 0.21 0.11 -0.04 3.65 4.02 1l3aA1 ASN 177 H 0.03 0.16 -0.43 -0.55 8.53 7.76 1l3aA1 ASN 177 HA 0.01 0.04 0.82 -0.75 4.76 4.88 1l3aA1 ASN 177 HB2 0.03 0.16 0.02 -0.04 2.88 3.04 1l3aA1 ASN 177 HB3 0.02 0.15 -0.05 -0.04 2.79 2.86 1l3aA1 ASN 177 HD21 0.02 0.03 -0.01 -0.04 7.03 7.02 1l3aA1 ASN 177 HD22 0.01 -0.17 0.00 -0.04 7.74 7.55 1l3aA1 LYS 178 H 0.01 0.28 -0.07 -0.55 8.42 8.09 1l3aA1 LYS 178 HA 0.02 0.10 0.35 -0.75 4.32 4.04 1l3aA1 LYS 178 HB2 0.00 0.02 0.06 -0.04 1.87 1.92 1l3aA1 LYS 178 HB3 -0.00 0.06 0.14 -0.04 1.79 1.94 1l3aA1 LYS 178 HG2 -0.00 0.01 0.16 -0.04 1.46 1.59 1l3aA1 LYS 178 HG3 0.00 -0.13 -0.04 -0.04 1.46 1.26 1l3aA1 LYS 178 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1l3aA1 LYS 178 HD3 -0.01 0.04 0.05 -0.04 1.68 1.71 1l3aA1 LYS 178 HE2 -0.01 0.03 0.03 -0.04 2.99 2.99 1l3aA1 LYS 178 HE3 -0.01 0.03 0.07 -0.04 2.99 3.03 1l3aA1 GLY 179 H 0.01 -0.25 -0.43 -0.55 8.43 7.21 1l3aA1 GLY 179 HA2 0.01 0.15 0.13 -0.51 4.01 3.78 1l3aA1 GLY 179 HA3 0.00 0.19 0.80 -0.51 4.01 4.49 1l3aA1 ARG 180 H 0.00 -0.16 0.04 -0.55 8.46 7.80 1l3aA1 ARG 180 HA 0.00 0.20 0.63 -0.75 4.34 4.41 1l3aA1 ARG 180 HB2 0.00 -0.00 0.07 -0.04 1.90 1.92 1l3aA1 ARG 180 HB3 0.00 -0.10 0.14 -0.04 1.80 1.80 1l3aA1 ARG 180 HG2 0.00 0.03 -0.10 -0.04 1.67 1.56 1l3aA1 ARG 180 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 1l3aA1 ARG 180 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1l3aA1 ARG 180 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1l3aA1 SER 181 H 0.01 -0.07 0.06 -0.55 8.46 7.91 1l3aA1 SER 181 HA 0.01 0.12 0.46 -0.75 4.49 4.32 1l3aA1 SER 181 HB2 0.01 -0.18 0.22 -0.04 3.95 3.96 1l3aA1 SER 181 HB3 0.01 0.03 0.08 -0.04 3.93 4.00 1l3aA1 ASP 182 H 0.01 0.05 0.05 -0.55 8.40 7.96 1l3aA1 ASP 182 HA 0.01 0.31 0.72 -0.75 4.63 4.91 1l3aA1 ASP 182 HB2 0.01 -0.11 0.16 -0.04 2.71 2.73 1l3aA1 ASP 182 HB3 0.01 0.11 -0.05 -0.04 2.70 2.73 1l3aA1 GLU 183 H 0.01 0.11 0.11 -0.55 8.60 8.28 1l3aA1 GLU 183 HA 0.01 0.16 0.41 -0.75 4.29 4.12 1l3aA1 GLU 183 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1l3aA1 GLU 183 HB3 0.01 -0.08 0.03 -0.04 1.99 1.91 1l3aA1 GLU 183 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 1l3aA1 GLU 183 HG3 0.01 0.12 -0.01 -0.04 2.34 2.42 1l3aA1 GLY 184 H 0.02 -0.07 -0.12 -0.55 8.43 7.71 1l3aA1 GLY 184 HA2 0.02 -0.14 0.38 -0.51 4.01 3.76 1l3aA1 GLY 184 HA3 0.03 0.15 0.40 -0.51 4.01 4.08 1l3aA1 ARG 185 H 0.03 -0.03 0.20 -0.55 8.46 8.10 1l3aA1 ARG 185 HA 0.04 0.34 0.82 -0.75 4.34 4.78 1l3aA1 ARG 185 HB2 0.02 0.05 -0.03 -0.04 1.90 1.89 1l3aA1 ARG 185 HB3 0.02 -0.19 0.09 -0.04 1.80 1.68 1l3aA1 ARG 185 HG2 0.03 -0.04 0.03 -0.04 1.67 1.65 1l3aA1 ARG 185 HG3 0.03 0.11 0.08 -0.04 1.67 1.84 1l3aA1 ARG 185 HD2 0.02 0.05 -0.01 -0.04 3.22 3.24 1l3aA1 ARG 185 HD3 0.02 -0.11 0.02 -0.04 3.22 3.11 1l3aA1 VAL 186 H 0.04 -0.09 0.14 -0.55 8.24 7.78 1l3aA1 VAL 186 HA 0.04 0.27 0.93 -0.75 4.13 4.63 1l3aA1 VAL 186 HB 0.04 -0.03 0.26 -0.04 2.12 2.35 1l3aA1 VAL 186 HG13 0.05 0.03 -0.02 -0.04 0.97 0.99 1l3aA1 VAL 186 HG23 0.03 -0.07 0.16 -0.04 0.95 1.03 1l3aA1 ARG 187 H 0.06 0.69 0.50 -0.55 8.46 9.16 1l3aA1 ARG 187 HA 0.11 0.25 1.06 -0.75 4.34 5.01 1l3aA1 ARG 187 HB2 0.09 -0.01 -0.33 -0.04 1.90 1.61 1l3aA1 ARG 187 HB3 0.09 -0.02 -0.03 -0.04 1.80 1.79 1l3aA1 ARG 187 HG2 0.15 0.00 -0.20 -0.04 1.67 1.58 1l3aA1 ARG 187 HG3 0.18 0.02 -0.12 -0.04 1.67 1.71 1l3aA1 ARG 187 HD2 0.32 -0.04 -0.13 -0.04 3.22 3.34 1l3aA1 ARG 187 HD3 0.14 0.03 -0.13 -0.04 3.22 3.22 1l3aA1 LYS 188 H 0.18 0.59 0.40 -0.55 8.42 9.04 1l3aA1 LYS 188 HA 0.06 0.41 1.13 -0.75 4.32 5.17 1l3aA1 LYS 188 HB2 0.28 0.01 0.22 -0.04 1.87 2.34 1l3aA1 LYS 188 HB3 0.34 -0.03 0.04 -0.04 1.79 2.10 1l3aA1 LYS 188 HG2 0.12 0.02 0.08 -0.04 1.46 1.64 1l3aA1 LYS 188 HG3 0.12 -0.04 -0.12 -0.04 1.46 1.38 1l3aA1 LYS 188 HD2 0.17 -0.05 0.02 -0.04 1.69 1.79 1l3aA1 LYS 188 HD3 0.29 0.07 0.07 -0.04 1.68 2.08 1l3aA1 LYS 188 HE2 0.12 -0.03 0.02 -0.04 2.99 3.07 1l3aA1 LYS 188 HE3 0.10 -0.07 -0.01 -0.04 2.99 2.97 1l3aA1 VAL 189 H -0.11 0.57 0.37 -0.55 8.24 8.51 1l3aA1 VAL 189 HA -0.26 0.35 1.23 -0.75 4.13 4.70 1l3aA1 VAL 189 HB -0.21 -0.05 0.11 -0.04 2.12 1.93 1l3aA1 VAL 189 HG13 -0.67 0.01 -0.23 -0.04 0.97 0.04 1l3aA1 VAL 189 HG23 -0.13 -0.02 -0.21 -0.04 0.95 0.56 1l3aA1 LEU 190 H -0.52 0.54 0.36 -0.55 8.37 8.20 1l3aA1 LEU 190 HA -0.44 0.31 1.03 -0.75 4.35 4.49 1l3aA1 LEU 190 HB2 -1.44 -0.02 -0.02 -0.04 1.64 0.12 1l3aA1 LEU 190 HB3 -0.45 -0.06 0.13 -0.04 1.64 1.21 1l3aA1 LEU 190 HG -0.09 0.01 -0.36 -0.04 1.64 1.16 1l3aA1 LEU 190 HD13 -0.07 0.03 -0.14 -0.04 0.93 0.71 1l3aA1 LEU 190 HD23 0.29 -0.01 -0.16 -0.04 0.89 0.97 1l3aA1 LYS 191 H -0.22 0.64 0.40 -0.55 8.42 8.69 1l3aA1 LYS 191 HA -0.33 0.21 1.11 -0.75 4.32 4.56 1l3aA1 LYS 191 HB2 -0.18 -0.01 -0.11 -0.04 1.87 1.53 1l3aA1 LYS 191 HB3 -0.03 -0.05 0.12 -0.04 1.79 1.79 1l3aA1 LYS 191 HG2 -0.12 0.02 -0.17 -0.04 1.46 1.15 1l3aA1 LYS 191 HG3 -0.16 0.01 -0.01 -0.04 1.46 1.26 1l3aA1 LYS 191 HD2 -0.04 -0.01 -0.09 -0.04 1.69 1.50 1l3aA1 LYS 191 HD3 0.10 -0.03 -0.10 -0.04 1.68 1.62 1l3aA1 LYS 191 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.88 1l3aA1 LYS 191 HE3 0.02 0.01 -0.10 -0.04 2.99 2.88 1l3aA1 VAL 192 H -0.34 0.66 0.34 -0.55 8.24 8.35 1l3aA1 VAL 192 HA -0.46 0.38 1.14 -0.75 4.13 4.44 1l3aA1 VAL 192 HB -0.31 -0.04 0.13 -0.04 2.12 1.86 1l3aA1 VAL 192 HG13 -0.38 0.02 -0.14 -0.04 0.97 0.42 1l3aA1 VAL 192 HG23 -0.60 -0.02 -0.21 -0.04 0.95 0.07 1l3aA1 GLU 193 H -0.88 0.37 0.28 -0.55 8.60 7.84 1l3aA1 GLU 193 HA -0.22 0.26 0.92 -0.75 4.29 4.49 1l3aA1 GLU 193 HB2 -0.88 -0.05 -0.05 -0.04 2.09 1.07 1l3aA1 GLU 193 HB3 -0.23 0.09 0.04 -0.04 1.99 1.86 1l3aA1 GLU 193 HG2 -0.21 0.12 -0.28 -0.04 2.34 1.93 1l3aA1 GLU 193 HG3 -0.23 -0.08 -0.35 -0.04 2.34 1.63 1l3aA1 PRO 194 HA -0.77 0.11 0.70 -0.51 4.44 3.96 1l3aA1 PRO 194 HB2 -0.23 0.04 0.10 -0.04 2.28 2.14 1l3aA1 PRO 194 HB3 -0.50 0.27 0.23 -0.04 2.02 1.98 1l3aA1 PRO 194 HG2 -0.12 -0.04 0.06 -0.04 2.03 1.88 1l3aA1 PRO 194 HG3 -0.14 0.05 0.00 -0.04 2.03 1.90 1l3aA1 PRO 194 HD2 -0.16 -0.02 0.12 -0.04 3.68 3.58 1l3aA1 PRO 194 HD3 -0.15 0.50 -0.02 -0.04 3.65 3.94 1l3aA1 LEU 195 H -0.16 0.52 0.26 -0.55 8.37 8.44 1l3aA1 LEU 195 HA 0.30 0.13 0.42 -0.75 4.35 4.45 1l3aA1 LEU 195 HB2 0.02 -0.21 -0.04 -0.04 1.64 1.38 1l3aA1 LEU 195 HB3 0.10 -0.06 -0.01 -0.04 1.64 1.63 1l3aA1 LEU 195 HG 0.11 0.03 -0.54 -0.04 1.64 1.20 1l3aA1 LEU 195 HD13 0.08 -0.03 -0.33 -0.04 0.93 0.61 1l3aA1 LEU 195 HD23 0.31 0.01 -0.15 -0.04 0.89 1.02 1l3aA1 PRO 196 HA 0.03 0.17 0.44 -0.51 4.44 4.58 1l3aA1 PRO 196 HB2 0.03 -0.05 0.10 -0.04 2.28 2.31 1l3aA1 PRO 196 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 1l3aA1 PRO 196 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1l3aA1 PRO 196 HG3 0.06 0.11 0.06 -0.04 2.03 2.22 1l3aA1 PRO 196 HD2 0.10 0.02 0.17 -0.04 3.68 3.93 1l3aA1 PRO 196 HD3 0.20 0.18 0.18 -0.04 3.65 4.17 1l3aA1 ASP 197 H 0.03 0.08 -0.08 -0.55 8.40 7.89 1l3aA1 ASP 197 HA 0.01 0.17 0.43 -0.75 4.63 4.49 1l3aA1 ASP 197 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 1l3aA1 ASP 197 HB3 0.02 0.01 0.07 -0.04 2.70 2.76 1l3aA1 GLY 198 H -0.01 0.29 -0.97 -0.55 8.43 7.19 1l3aA1 GLY 198 HA2 -0.07 0.14 0.28 -0.51 4.01 3.86 1l3aA1 GLY 198 HA3 -0.03 0.09 0.36 -0.51 4.01 3.92 1l3aA1 SER 199 H 0.00 -0.01 -0.29 -0.55 8.46 7.61 1l3aA1 SER 199 HA 0.01 0.24 0.75 -0.75 4.49 4.74 1l3aA1 SER 199 HB2 0.03 -0.06 0.16 -0.04 3.95 4.04 1l3aA1 SER 199 HB3 0.02 0.10 -0.05 -0.04 3.93 3.95 1l3aA1 GLY 200 H -0.06 0.20 -0.20 -0.55 8.43 7.82 1l3aA1 GLY 200 HA2 0.01 0.06 0.23 -0.51 4.01 3.80 1l3aA1 GLY 200 HA3 0.05 0.16 0.67 -0.51 4.01 4.38 1l3aA1 HIS 201 H 0.15 0.58 0.28 -0.55 8.41 8.87 1l3aA1 HIS 201 HA -0.12 0.14 0.98 -0.75 4.63 4.88 1l3aA1 HIS 201 HB2 -0.13 -0.05 -0.05 -0.04 3.26 2.99 1l3aA1 HIS 201 HB3 -0.19 0.04 -0.04 -0.04 3.20 2.96 1l3aA1 HIS 201 HD2 -0.31 -0.08 -0.39 -0.04 6.97 6.15 1l3aA1 HIS 201 HE1 -0.30 0.02 -0.07 -0.04 7.75 7.36 1l3aA1 PHE 202 H -0.34 0.64 0.32 -0.55 8.34 8.41 1l3aA1 PHE 202 HA 0.12 0.05 1.14 -0.75 4.62 5.17 1l3aA1 PHE 202 HB2 -0.39 0.01 -0.10 -0.04 3.15 2.63 1l3aA1 PHE 202 HB3 0.04 -0.09 -0.11 -0.04 3.06 2.86 1l3aA1 PHE 202 HD2 0.07 -0.04 -0.39 -0.04 7.28 6.88 1l3aA1 PHE 202 HE2 0.05 0.05 -0.14 -0.04 7.38 7.29 1l3aA1 PHE 202 HZ 0.04 0.00 -0.11 -0.04 7.32 7.21 1l3aA1 PHE 203 H 0.39 0.86 0.37 -0.55 8.34 9.41 1l3aA1 PHE 203 HA 0.12 0.27 1.05 -0.75 4.62 5.31 1l3aA1 PHE 203 HB2 0.23 0.01 0.10 -0.04 3.15 3.45 1l3aA1 PHE 203 HB3 0.39 -0.01 -0.08 -0.04 3.06 3.32 1l3aA1 PHE 203 HD2 0.23 -0.09 -0.32 -0.04 7.28 7.06 1l3aA1 PHE 203 HE2 0.30 -0.01 -0.17 -0.04 7.38 7.46 1l3aA1 PHE 203 HZ 0.21 0.01 -0.12 -0.04 7.32 7.38 1l3aA1 ASN 204 H 0.05 0.67 0.35 -0.55 8.53 9.05 1l3aA1 ASN 204 HA 0.02 0.28 1.17 -0.75 4.76 5.47 1l3aA1 ASN 204 HB2 0.34 -0.05 -0.14 -0.04 2.88 2.99 1l3aA1 ASN 204 HB3 0.14 -0.02 0.11 -0.04 2.79 2.98 1l3aA1 ASN 204 HD21 -0.03 -0.00 -0.24 -0.04 7.03 6.72 1l3aA1 ASN 204 HD22 -0.03 -0.04 -0.23 -0.04 7.74 7.40 1l3aA1 LEU 205 H -0.30 0.71 0.30 -0.55 8.37 8.53 1l3aA1 LEU 205 HA -0.35 0.31 1.13 -0.75 4.35 4.69 1l3aA1 LEU 205 HB2 -0.88 -0.03 -0.10 -0.04 1.64 0.59 1l3aA1 LEU 205 HB3 -0.73 -0.00 0.10 -0.04 1.64 0.97 1l3aA1 LEU 205 HG -0.19 -0.04 -0.45 -0.04 1.64 0.91 1l3aA1 LEU 205 HD13 -0.26 0.01 -0.16 -0.04 0.93 0.48 1l3aA1 LEU 205 HD23 -0.12 -0.01 -0.25 -0.04 0.89 0.47 1l3aA1 SER 206 H -0.21 0.59 0.36 -0.55 8.46 8.65 1l3aA1 SER 206 HA -0.08 0.27 1.09 -0.75 4.49 5.02 1l3aA1 SER 206 HB2 -0.11 -0.06 0.20 -0.04 3.95 3.93 1l3aA1 SER 206 HB3 -0.05 0.04 -0.00 -0.04 3.93 3.87 1l3aA1 VAL 207 H -0.03 0.59 0.27 -0.55 8.24 8.52 1l3aA1 VAL 207 HA 0.02 0.31 1.16 -0.75 4.13 4.87 1l3aA1 VAL 207 HB 0.01 -0.10 0.05 -0.04 2.12 2.04 1l3aA1 VAL 207 HG13 0.05 0.00 -0.05 -0.04 0.97 0.92 1l3aA1 VAL 207 HG23 0.00 0.01 -0.23 -0.04 0.95 0.69 1l3aA1 GLN 208 H 0.04 0.57 0.34 -0.55 8.47 8.88 1l3aA1 GLN 208 HA 0.02 0.16 0.59 -0.75 4.36 4.38 1l3aA1 GLN 208 HB2 0.02 0.01 0.07 -0.04 2.15 2.21 1l3aA1 GLN 208 HB3 0.01 0.06 -0.07 -0.04 2.02 1.98 1l3aA1 GLN 208 HG2 0.03 0.02 -0.13 -0.04 2.40 2.28 1l3aA1 GLN 208 HG3 0.04 -0.12 0.22 -0.04 2.39 2.49 1l3aA1 GLN 208 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.90 1l3aA1 GLN 208 HE22 0.06 -0.04 -0.10 -0.04 7.69 7.58 1l3aA1 ASN 209 H 0.02 0.48 0.21 -0.55 8.53 8.69 1l3aA1 ASN 209 HA 0.03 0.11 0.59 -0.75 4.76 4.75 1l3aA1 ASN 209 HB2 0.03 -0.07 0.13 -0.04 2.88 2.93 1l3aA1 ASN 209 HB3 0.04 0.14 -0.15 -0.04 2.79 2.78 1l3aA1 ASN 209 HD21 0.03 0.07 -0.04 -0.04 7.03 7.05 1l3aA1 ASN 209 HD22 0.03 0.06 -0.13 -0.04 7.74 7.66 1l3aA1 LYS 210 H 0.02 0.15 0.04 -0.55 8.42 8.08 1l3aA1 LYS 210 HA 0.02 0.15 0.50 -0.75 4.32 4.23 1l3aA1 LYS 210 HB2 0.01 0.09 0.07 -0.04 1.87 2.00 1l3aA1 LYS 210 HB3 0.02 0.07 0.10 -0.04 1.79 1.94 1l3aA1 LYS 210 HG2 0.02 -0.16 0.11 -0.04 1.46 1.38 1l3aA1 LYS 210 HG3 0.02 0.06 -0.09 -0.04 1.46 1.41 1l3aA1 LYS 210 HD2 0.01 0.08 -0.02 -0.04 1.69 1.72 1l3aA1 LYS 210 HD3 0.02 0.05 0.01 -0.04 1.68 1.71 1l3aA1 LYS 210 HE2 0.02 -0.22 0.06 -0.04 2.99 2.81 1l3aA1 LYS 210 HE3 0.02 0.05 0.01 -0.04 2.99 3.02 1l3aA1 LEU 211 H 0.02 -0.00 -0.19 -0.55 8.37 7.65 1l3aA1 LEU 211 HA 0.02 0.10 0.35 -0.75 4.35 4.07 1l3aA1 LEU 211 HB2 0.02 -0.06 0.05 -0.04 1.64 1.61 1l3aA1 LEU 211 HB3 0.02 0.09 -0.03 -0.04 1.64 1.69 1l3aA1 LEU 211 HG 0.02 0.06 0.05 -0.04 1.64 1.72 1l3aA1 LEU 211 HD13 0.02 -0.04 0.06 -0.04 0.93 0.93 1l3aA1 LEU 211 HD23 0.02 0.02 0.02 -0.04 0.89 0.90 1l3aA1 ILE 212 H 0.02 0.09 -0.27 -0.55 8.25 7.54 1l3aA1 ILE 212 HA 0.01 0.27 0.89 -0.75 4.18 4.60 1l3aA1 ILE 212 HB 0.02 -0.03 -0.11 -0.04 1.89 1.72 1l3aA1 ILE 212 HG12 0.01 0.02 0.12 -0.04 1.49 1.61 1l3aA1 ILE 212 HG13 0.01 0.05 0.09 -0.04 1.21 1.33 1l3aA1 ILE 212 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1l3aA1 ILE 212 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85 1l3aA1 ASN 213 H 0.01 0.20 -0.24 -0.55 8.53 7.95 1l3aA1 ASN 213 HA 0.01 0.01 0.33 -0.75 4.76 4.36 1l3aA1 ASN 213 HB2 0.01 0.13 0.01 -0.04 2.88 2.99 1l3aA1 ASN 213 HB3 0.01 -0.03 0.16 -0.04 2.79 2.89 1l3aA1 ASN 213 HD21 0.01 0.00 -0.08 -0.04 7.03 6.91 1l3aA1 ASN 213 HD22 0.01 0.03 -0.19 -0.04 7.74 7.55 1l3aA1 LEU 214 H 0.02 0.18 -0.05 -0.55 8.37 7.97 1l3aA1 LEU 214 HA 0.01 0.18 0.66 -0.75 4.35 4.44 1l3aA1 LEU 214 HB2 0.02 0.07 -0.04 -0.04 1.64 1.65 1l3aA1 LEU 214 HB3 0.02 -0.15 0.08 -0.04 1.64 1.54 1l3aA1 LEU 214 HG 0.02 0.01 -0.28 -0.04 1.64 1.35 1l3aA1 LEU 214 HD13 0.01 -0.03 0.00 -0.04 0.93 0.87 1l3aA1 LEU 214 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.78 1l3aA1 ASP 215 H 0.01 0.16 0.03 -0.55 8.40 8.05 1l3aA1 ASP 215 HA 0.00 0.22 0.75 -0.75 4.63 4.84 1l3aA1 ASP 215 HB2 0.01 0.03 -0.28 -0.04 2.71 2.42 1l3aA1 ASP 215 HB3 0.00 -0.01 0.16 -0.04 2.70 2.80 1l3aA1 GLU 216 H -0.00 0.45 0.27 -0.55 8.60 8.77 1l3aA1 GLU 216 HA -0.01 0.21 0.99 -0.75 4.29 4.73 1l3aA1 GLU 216 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 1l3aA1 GLU 216 HB3 -0.01 0.00 -0.03 -0.04 1.99 1.91 1l3aA1 GLU 216 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1l3aA1 GLU 216 HG3 0.00 0.05 0.01 -0.04 2.34 2.37 1l3aA1 ASN 217 H -0.02 0.20 0.10 -0.55 8.53 8.27 1l3aA1 ASN 217 HA -0.06 0.34 0.88 -0.75 4.76 5.17 1l3aA1 ASN 217 HB2 -0.03 0.03 -0.25 -0.04 2.88 2.59 1l3aA1 ASN 217 HB3 -0.03 -0.04 0.13 -0.04 2.79 2.81 1l3aA1 ASN 217 HD21 -0.02 -0.03 -0.18 -0.04 7.03 6.76 1l3aA1 ASN 217 HD22 -0.03 -0.05 -0.15 -0.04 7.74 7.48 1l3aA1 ILE 218 H -0.10 0.43 0.23 -0.55 8.25 8.26 1l3aA1 ILE 218 HA 0.02 0.16 0.97 -0.75 4.18 4.58 1l3aA1 ILE 218 HB -0.12 -0.04 0.10 -0.04 1.89 1.79 1l3aA1 ILE 218 HG12 0.03 0.04 -0.12 -0.04 1.49 1.39 1l3aA1 ILE 218 HG13 0.01 0.05 -0.06 -0.04 1.21 1.17 1l3aA1 ILE 218 HG23 0.13 0.00 -0.24 -0.04 0.93 0.78 1l3aA1 ILE 218 HD13 -0.02 -0.05 -0.12 -0.04 0.88 0.65 1l3aA1 TYR 219 H 0.15 0.20 0.19 -0.55 8.29 8.28 1l3aA1 TYR 219 HA 0.03 0.24 0.94 -0.75 4.56 5.01 1l3aA1 TYR 219 HB2 -0.08 0.02 -0.07 -0.04 3.06 2.88 1l3aA1 TYR 219 HB3 -0.05 -0.01 0.08 -0.04 2.98 2.96 1l3aA1 TYR 219 HD2 -0.17 -0.01 -0.19 -0.04 7.15 6.74 1l3aA1 TYR 219 HE2 -0.84 -0.01 -0.12 -0.04 6.85 5.84 1l3aA1 ILE 220 H -0.42 0.49 0.21 -0.55 8.25 7.98 1l3aA1 ILE 220 HA -0.14 0.06 0.57 -0.75 4.18 3.92 1l3aA1 ILE 220 HB 0.09 0.06 -0.32 -0.04 1.89 1.68 1l3aA1 ILE 220 HG12 -0.07 0.06 -0.30 -0.04 1.49 1.14 1l3aA1 ILE 220 HG13 -0.02 -0.04 0.02 -0.04 1.21 1.13 1l3aA1 ILE 220 HG23 0.19 0.02 -0.11 -0.04 0.93 0.99 1l3aA1 ILE 220 HD13 -0.13 -0.02 -0.34 -0.04 0.88 0.35 1l3aA1 PRO 221 HA 0.06 0.10 0.83 -0.51 4.44 4.92 1l3aA1 PRO 221 HB2 0.08 0.02 -0.07 -0.04 2.28 2.27 1l3aA1 PRO 221 HB3 0.09 0.02 0.03 -0.04 2.02 2.11 1l3aA1 PRO 221 HG2 0.03 0.03 0.13 -0.04 2.03 2.18 1l3aA1 PRO 221 HG3 0.09 0.02 0.07 -0.04 2.03 2.17 1l3aA1 PRO 221 HD2 -0.01 0.10 0.22 -0.04 3.68 3.95 1l3aA1 PRO 221 HD3 -0.03 0.13 0.08 -0.04 3.65 3.78 1l3aA1 VAL 222 H 0.17 0.86 0.43 -0.55 8.24 9.16 1l3aA1 VAL 222 HA 0.02 0.08 0.91 -0.75 4.13 4.39 1l3aA1 VAL 222 HB 0.32 0.05 0.05 -0.04 2.12 2.50 1l3aA1 VAL 222 HG13 0.13 0.03 -0.20 -0.04 0.97 0.88 1l3aA1 VAL 222 HG23 -0.35 0.01 -0.25 -0.04 0.95 0.31 1l3aA1 THR 223 H 0.06 0.12 0.12 -0.55 8.28 8.04 1l3aA1 THR 223 HA 0.08 0.23 0.48 -0.75 4.39 4.42 1l3aA1 THR 223 HB 0.06 0.00 0.23 -0.04 4.32 4.57 1l3aA1 THR 223 HG23 0.05 0.04 0.06 -0.04 1.22 1.33 1l3aA1 LYS 224 H 0.06 0.48 0.38 -0.55 8.42 8.79 1l3aA1 LYS 224 HA 0.13 0.11 0.46 -0.75 4.32 4.26 1l3aA1 LYS 224 HB2 0.04 0.12 0.02 -0.04 1.87 2.01 1l3aA1 LYS 224 HB3 0.05 -0.04 0.15 -0.04 1.79 1.91 1l3aA1 LYS 224 HG2 0.07 -0.04 -0.15 -0.04 1.46 1.30 1l3aA1 LYS 224 HG3 0.07 0.03 0.04 -0.04 1.46 1.56 1l3aA1 LYS 224 HD2 0.03 0.06 -0.01 -0.04 1.69 1.73 1l3aA1 LYS 224 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 1l3aA1 LYS 224 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1l3aA1 LYS 224 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 1l3aA1 ALA 225 H 0.06 0.09 -0.09 -0.55 8.40 7.91 1l3aA1 ALA 225 HA 0.04 0.14 0.47 -0.75 4.34 4.24 1l3aA1 ALA 225 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1l3aA1 GLU 226 H 0.08 0.06 -0.24 -0.55 8.60 7.96 1l3aA1 GLU 226 HA 0.06 0.12 0.51 -0.75 4.29 4.23 1l3aA1 GLU 226 HB2 0.06 0.04 0.04 -0.04 2.09 2.19 1l3aA1 GLU 226 HB3 0.07 0.06 0.04 -0.04 1.99 2.11 1l3aA1 GLU 226 HG2 0.07 0.08 0.03 -0.04 2.34 2.49 1l3aA1 GLU 226 HG3 0.06 -0.11 0.04 -0.04 2.34 2.28 1l3aA1 PHE 227 H 0.20 0.40 -0.33 -0.55 8.34 8.07 1l3aA1 PHE 227 HA -0.04 0.05 0.40 -0.75 4.62 4.28 1l3aA1 PHE 227 HB2 0.07 0.12 0.04 -0.04 3.15 3.35 1l3aA1 PHE 227 HB3 0.03 0.11 0.05 -0.04 3.06 3.20 1l3aA1 PHE 227 HD2 0.09 -0.02 -0.12 -0.04 7.28 7.19 1l3aA1 PHE 227 HE2 0.10 0.07 -0.07 -0.04 7.38 7.44 1l3aA1 PHE 227 HZ -0.10 0.07 -0.02 -0.04 7.32 7.23 1l3aA1 ALA 228 H 0.10 0.39 -0.25 -0.55 8.40 8.09 1l3aA1 ALA 228 HA -0.01 0.05 0.39 -0.75 4.34 4.01 1l3aA1 ALA 228 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 1l3aA1 VAL 229 H -0.11 0.26 -0.39 -0.55 8.24 7.46 1l3aA1 VAL 229 HA -0.22 0.04 0.43 -0.75 4.13 3.63 1l3aA1 VAL 229 HB -0.28 0.13 0.11 -0.04 2.12 2.04 1l3aA1 VAL 229 HG13 -0.82 -0.01 -0.08 -0.04 0.97 0.02 1l3aA1 VAL 229 HG23 -0.13 0.06 0.06 -0.04 0.95 0.90 1l3aA1 LEU 230 H -0.34 0.39 -0.30 -0.55 8.37 7.56 1l3aA1 LEU 230 HA -0.68 0.00 0.40 -0.75 4.35 3.32 1l3aA1 LEU 230 HB2 -0.60 0.16 0.20 -0.04 1.64 1.35 1l3aA1 LEU 230 HB3 -1.00 -0.01 -0.08 -0.04 1.64 0.51 1l3aA1 LEU 230 HG -0.62 -0.04 -0.06 -0.04 1.64 0.88 1l3aA1 LEU 230 HD13 -0.13 0.02 -0.07 -0.04 0.93 0.71 1l3aA1 LEU 230 HD23 -0.33 0.01 -0.09 -0.04 0.89 0.43 1l3aA1 VAL 231 H -0.46 0.67 -0.02 -0.55 8.24 7.88 1l3aA1 VAL 231 HA -0.18 -0.00 0.33 -0.75 4.13 3.53 1l3aA1 VAL 231 HB -0.11 0.03 0.15 -0.04 2.12 2.15 1l3aA1 VAL 231 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1l3aA1 VAL 231 HG23 -0.19 0.05 -0.02 -0.04 0.95 0.76 1l3aA1 SER 232 H -0.16 0.64 -0.16 -0.55 8.46 8.24 1l3aA1 SER 232 HA -0.03 0.00 0.38 -0.75 4.49 4.09 1l3aA1 SER 232 HB2 -0.08 0.01 0.12 -0.04 3.95 3.97 1l3aA1 SER 232 HB3 -0.15 0.09 0.17 -0.04 3.93 4.00 1l3aA1 ALA 233 H -0.21 0.60 -0.19 -0.55 8.40 8.05 1l3aA1 ALA 233 HA -0.01 -0.00 0.47 -0.75 4.34 4.05 1l3aA1 ALA 233 HB3 -0.16 0.00 0.11 -0.04 1.41 1.32 1l3aA1 PHE 234 H -0.03 0.86 -0.07 -0.55 8.34 8.55 1l3aA1 PHE 234 HA -0.01 -0.04 0.43 -0.75 4.62 4.26 1l3aA1 PHE 234 HB2 -0.05 0.13 0.10 -0.04 3.15 3.29 1l3aA1 PHE 234 HB3 -0.03 -0.08 -0.05 -0.04 3.06 2.86 1l3aA1 PHE 234 HD2 -0.04 -0.03 -0.17 -0.04 7.28 7.00 1l3aA1 PHE 234 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.20 1l3aA1 PHE 234 HZ 0.02 -0.01 -0.12 -0.04 7.32 7.17 1l3aA1 ASN 235 H 0.12 0.69 -0.10 -0.55 8.53 8.69 1l3aA1 ASN 235 HA 0.06 -0.00 0.44 -0.75 4.76 4.50 1l3aA1 ASN 235 HB2 0.06 0.17 0.16 -0.04 2.88 3.23 1l3aA1 ASN 235 HB3 0.07 -0.04 -0.04 -0.04 2.79 2.74 1l3aA1 ASN 235 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 1l3aA1 ASN 235 HD22 0.03 0.02 -0.11 -0.04 7.74 7.63 1l3aA1 PHE 236 H 0.23 0.38 -0.30 -0.55 8.34 8.10 1l3aA1 PHE 236 HA 0.07 0.06 0.51 -0.75 4.62 4.50 1l3aA1 PHE 236 HB2 0.00 -0.01 0.10 -0.04 3.15 3.20 1l3aA1 PHE 236 HB3 -0.01 0.12 0.18 -0.04 3.06 3.32 1l3aA1 PHE 236 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.20 1l3aA1 PHE 236 HE2 -0.14 -0.01 -0.04 -0.04 7.38 7.14 1l3aA1 PHE 236 HZ -0.32 -0.01 -0.04 -0.04 7.32 6.92 1l3aA1 VAL 237 H 0.20 0.49 -0.09 -0.55 8.24 8.28 1l3aA1 VAL 237 HA -0.21 0.04 0.40 -0.75 4.13 3.60 1l3aA1 VAL 237 HB 0.16 0.17 0.12 -0.04 2.12 2.52 1l3aA1 VAL 237 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.79 1l3aA1 VAL 237 HG23 -0.02 -0.04 -0.02 -0.04 0.95 0.84 1l3aA1 MET 238 H 0.00 0.52 -0.25 -0.55 8.47 8.19 1l3aA1 MET 238 HA -0.10 -0.06 0.33 -0.75 4.52 3.93 1l3aA1 MET 238 HB2 -0.05 0.24 0.11 -0.04 2.15 2.41 1l3aA1 MET 238 HB3 -0.14 -0.05 -0.04 -0.04 2.03 1.76 1l3aA1 MET 238 HG2 -0.07 0.03 0.03 -0.04 2.63 2.58 1l3aA1 MET 238 HG3 -0.05 -0.00 -0.05 -0.04 2.56 2.42 1l3aA1 MET 238 HE3 -0.08 -0.01 -0.07 -0.04 2.10 1.90 1l3aA1 PRO 239 HA -0.35 0.02 0.50 -0.51 4.44 4.11 1l3aA1 PRO 239 HB2 -0.24 -0.05 -0.04 -0.04 2.28 1.91 1l3aA1 PRO 239 HB3 -0.20 0.04 0.08 -0.04 2.02 1.90 1l3aA1 PRO 239 HG2 -0.31 0.07 0.00 -0.04 2.03 1.75 1l3aA1 PRO 239 HG3 -0.15 0.07 0.04 -0.04 2.03 1.95 1l3aA1 PRO 239 HD2 -0.08 0.24 -0.33 -0.04 3.68 3.46 1l3aA1 PRO 239 HD3 -0.13 0.12 0.08 -0.04 3.65 3.68 1l3aA1 TYR 240 H -0.01 0.46 -0.35 -0.55 8.29 7.84 1l3aA1 TYR 240 HA 0.09 -0.11 0.57 -0.75 4.56 4.35 1l3aA1 TYR 240 HB2 -0.26 0.22 0.14 -0.04 3.06 3.11 1l3aA1 TYR 240 HB3 -0.37 -0.03 0.05 -0.04 2.98 2.59 1l3aA1 TYR 240 HD2 -0.91 0.10 0.07 -0.04 7.15 6.37 1l3aA1 TYR 240 HE2 -0.57 0.06 0.00 -0.04 6.85 6.30 1l3aA1 LEU 241 H -0.01 0.53 -0.03 -0.55 8.37 8.30 1l3aA1 LEU 241 HA 0.00 0.09 0.52 -0.75 4.35 4.21 1l3aA1 LEU 241 HB2 -0.09 0.10 0.06 -0.04 1.64 1.67 1l3aA1 LEU 241 HB3 -0.07 0.00 -0.04 -0.04 1.64 1.49 1l3aA1 LEU 241 HG -0.05 0.17 -0.20 -0.04 1.64 1.52 1l3aA1 LEU 241 HD13 -0.12 -0.01 -0.28 -0.04 0.93 0.47 1l3aA1 LEU 241 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 1l3aA1 LEU 242 H -0.07 0.28 -0.38 -0.55 8.37 7.65 1l3aA1 LEU 242 HA -0.04 0.08 0.66 -0.75 4.35 4.30 1l3aA1 LEU 242 HB2 -0.37 0.06 0.15 -0.04 1.64 1.43 1l3aA1 LEU 242 HB3 -0.22 -0.02 0.12 -0.04 1.64 1.48 1l3aA1 LEU 242 HG -0.25 0.10 -0.00 -0.04 1.64 1.45 1l3aA1 LEU 242 HD13 -0.73 -0.01 -0.03 -0.04 0.93 0.12 1l3aA1 LEU 242 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.71 1l3aA1 GLY 243 H 0.17 0.24 -0.39 -0.55 8.43 7.92 1l3aA1 GLY 243 HA2 0.24 0.05 0.37 -0.51 4.01 4.16 1l3aA1 GLY 243 HA3 0.17 0.12 0.50 -0.51 4.01 4.29 1l3aA1 TRP 244 H 0.34 0.42 -0.12 -0.55 7.97 8.07 1l3aA1 TRP 244 HA -0.11 0.08 0.44 -0.75 4.62 4.28 1l3aA1 TRP 244 HB2 -0.11 0.07 0.13 -0.04 3.23 3.27 1l3aA1 TRP 244 HB3 -0.12 -0.01 0.05 -0.04 3.23 3.11 1l3aA1 TRP 244 HD1 -0.04 0.11 -0.26 -0.04 7.22 6.99 1l3aA1 TRP 244 HE1 -0.02 0.02 0.00 -0.04 10.20 10.17 1l3aA1 TRP 244 HE3 -0.04 -0.00 0.01 -0.04 7.59 7.51 1l3aA1 TRP 244 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 1l3aA1 TRP 244 HZ3 0.01 0.01 -0.00 -0.04 7.13 7.10 1l3aA1 TRP 244 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15 1l3aA1 HIS 245 H 0.17 0.13 -0.35 -0.55 8.41 7.81 1l3aA1 HIS 245 HA -0.20 0.10 0.42 -0.75 4.63 4.20 1l3aA1 HIS 245 HB2 -0.14 0.06 -0.03 -0.04 3.26 3.12 1l3aA1 HIS 245 HB3 -0.79 0.01 -0.02 -0.04 3.20 2.36 1l3aA1 HIS 245 HD2 0.09 0.04 -0.15 -0.04 6.97 6.91 1l3aA1 HIS 245 HE1 0.19 0.16 0.12 -0.04 7.75 8.18 1l3aA1 THR 246 H -0.74 0.24 -0.20 -0.55 8.28 7.03 1l3aA1 THR 246 HA -0.23 0.10 0.44 -0.75 4.39 3.94 1l3aA1 THR 246 HB -0.21 0.01 0.03 -0.04 4.32 4.11 1l3aA1 THR 246 HG23 -0.56 -0.02 0.01 -0.04 1.22 0.62 1l3aA1 ALA 247 H -0.21 0.18 -0.33 -0.55 8.40 7.50 1l3aA1 ALA 247 HA -0.17 0.10 0.46 -0.75 4.34 3.98 1l3aA1 ALA 247 HB3 -0.28 0.03 0.10 -0.04 1.41 1.22 1l3aA1 VAL 248 H -0.40 0.55 0.01 -0.55 8.24 7.86 1l3aA1 VAL 248 HA -1.91 0.03 0.35 -0.75 4.13 1.86 1l3aA1 VAL 248 HB -0.33 -0.01 0.11 -0.04 2.12 1.85 1l3aA1 VAL 248 HG13 -0.39 0.02 0.07 -0.04 0.97 0.63 1l3aA1 VAL 248 HG23 -0.15 0.02 0.02 -0.04 0.95 0.80 1l3aA1 ASN 249 H -0.22 0.29 -0.64 -0.55 8.53 7.42 1l3aA1 ASN 249 HA -0.06 0.04 0.40 -0.75 4.76 4.38 1l3aA1 ASN 249 HB2 -0.08 0.14 0.04 -0.04 2.88 2.93 1l3aA1 ASN 249 HB3 -0.03 -0.05 0.08 -0.04 2.79 2.74 1l3aA1 ASN 249 HD21 0.08 -0.12 -0.11 -0.04 7.03 6.83 1l3aA1 ASN 249 HD22 -0.04 -0.04 -0.01 -0.04 7.74 7.61 1l3aA1 SER 250 H -0.14 0.44 -0.45 -0.55 8.46 7.76 1l3aA1 SER 250 HA 0.03 0.17 0.78 -0.75 4.49 4.72 1l3aA1 SER 250 HB2 0.06 -0.05 0.15 -0.04 3.95 4.06 1l3aA1 SER 250 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 1l3aA1 PHE 251 H 0.09 0.43 -0.31 -0.55 8.34 7.99 1l3aA1 PHE 251 HA -0.03 0.03 0.54 -0.75 4.62 4.41 1l3aA1 PHE 251 HB2 -0.02 0.18 0.28 -0.04 3.15 3.55 1l3aA1 PHE 251 HB3 -0.02 -0.08 0.14 -0.04 3.06 3.06 1l3aA1 PHE 251 HD2 -0.04 -0.02 -0.13 -0.04 7.28 7.04 1l3aA1 PHE 251 HE2 -0.10 -0.02 -0.06 -0.04 7.38 7.17 1l3aA1 PHE 251 HZ -0.18 -0.04 -0.07 -0.04 7.32 6.99 1l3aA1 LYS 252 H 0.09 0.56 0.03 -0.55 8.42 8.55 1l3aA1 LYS 252 HA 0.05 0.04 0.55 -0.75 4.32 4.22 1l3aA1 LYS 252 HB2 0.03 -0.04 0.05 -0.04 1.87 1.87 1l3aA1 LYS 252 HB3 0.05 0.07 -0.26 -0.04 1.79 1.61 1l3aA1 LYS 252 HG2 0.05 -0.00 -0.29 -0.04 1.46 1.17 1l3aA1 LYS 252 HG3 0.03 0.09 -0.19 -0.04 1.46 1.35 1l3aA1 LYS 252 HD2 0.03 0.10 -0.14 -0.04 1.69 1.64 1l3aA1 LYS 252 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 1l3aA1 LYS 252 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1l3aA1 LYS 252 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.90 1l3aA1 PRO 253 HA 0.00 -0.08 0.41 -0.51 4.44 4.26 1l3aA1 PRO 253 HB2 0.01 0.04 0.05 -0.04 2.28 2.33 1l3aA1 PRO 253 HB3 0.00 -0.02 0.07 -0.04 2.02 2.04 1l3aA1 PRO 253 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1l3aA1 PRO 253 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1l3aA1 PRO 253 HD2 0.02 0.13 0.17 -0.04 3.68 3.95 1l3aA1 PRO 253 HD3 0.02 0.14 0.20 -0.04 3.65 3.97 1l3aA1 GLU 254 H -0.00 0.02 0.11 -0.55 8.60 8.18 1l3aA1 GLU 254 HA -0.00 -0.02 0.20 -0.75 4.29 3.72 1l3aA1 GLU 254 HB2 0.01 0.64 0.77 -0.04 2.09 3.46 1l3aA1 GLU 254 HB3 0.00 -0.03 0.16 -0.04 1.99 2.08 1l3aA1 GLU 254 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1l3aA1 GLU 254 HG3 0.00 -0.06 0.01 -0.04 2.34 2.24