============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 4 1.000 74.347 73.103 28.577 -99.200 -91.000 PHE 17 1.000 83.895 64.021 29.045 -99.200 -91.000 TYR 18 0.840 78.787 60.258 36.403 -99.200 -91.000 TRP 20 1.040 85.349 58.929 27.935 -99.200 -91.000 TRP6 20 1.020 83.959 59.638 26.157 -99.200 -91.000 PHE 36 1.000 84.361 68.253 21.676 -99.200 -91.000 PHE 37 1.000 77.621 69.076 27.114 -99.200 -91.000 HIS 38 0.900 79.533 60.473 28.393 -99.200 -91.000 HIS 41 0.900 71.443 59.119 26.677 -99.200 -91.000 PHE 48 1.000 81.734 76.337 26.261 -99.200 -91.000 PHE 49 1.000 81.007 80.114 21.837 -99.200 -91.000 TYR 51 0.840 73.332 71.997 22.338 -99.200 -91.000 TRP 57 1.040 84.476 60.816 20.679 -99.200 -91.000 TRP6 57 1.020 85.964 62.595 20.288 -99.200 -91.000 TRP 64 1.040 92.035 71.692 21.982 -99.200 -91.000 TRP6 64 1.020 90.230 73.219 21.895 -99.200 -91.000 HIS 67 0.900 85.349 71.998 19.429 -99.200 -91.000 TRP 70 1.040 84.212 65.624 12.509 -99.200 -91.000 TRP6 70 1.020 83.369 64.783 10.470 -99.200 -91.000 PHE 71 1.000 80.973 69.907 15.376 -99.200 -91.000 PHE 76 1.000 86.245 76.552 24.367 -99.200 -91.000 TYR 85 0.840 94.575 72.967 16.274 -99.200 -91.000 HIS 90 0.900 88.815 72.124 7.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i3hA1 GLY 78 HA2 0.06 -0.08 0.17 -0.51 4.01 3.64 2i3hA1 GLY 78 HA3 -0.03 -0.02 0.14 -0.51 4.01 3.59 2i3hA1 PRO 79 HA -1.47 0.07 0.53 -0.51 4.44 3.06 2i3hA1 PRO 79 HB2 0.04 -0.04 -0.30 -0.04 2.28 1.93 2i3hA1 PRO 79 HB3 -0.15 -0.06 -0.03 -0.04 2.02 1.74 2i3hA1 PRO 79 HG2 0.08 -0.02 0.03 -0.04 2.03 2.08 2i3hA1 PRO 79 HG3 0.25 0.02 0.04 -0.04 2.03 2.30 2i3hA1 PRO 79 HD2 -0.02 0.11 0.14 -0.04 3.68 3.87 2i3hA1 PRO 79 HD3 0.07 0.10 0.14 -0.04 3.65 3.92 2i3hA1 ALA 80 H -0.34 0.46 0.36 -0.55 8.40 8.34 2i3hA1 ALA 80 HA -0.15 0.07 0.49 -0.75 4.34 3.99 2i3hA1 ALA 80 HB3 -0.08 -0.00 -0.07 -0.04 1.41 1.22 2i3hA1 PHE 81 H 0.17 0.39 -0.14 -0.55 8.34 8.20 2i3hA1 PHE 81 HA 0.00 0.16 0.74 -0.75 4.62 4.76 2i3hA1 PHE 81 HB2 0.30 0.06 -0.16 -0.04 3.15 3.30 2i3hA1 PHE 81 HB3 0.31 0.01 0.20 -0.04 3.06 3.53 2i3hA1 PHE 81 HD2 0.18 -0.02 -0.11 -0.04 7.28 7.29 2i3hA1 PHE 81 HE2 -0.27 0.02 -0.08 -0.04 7.38 7.01 2i3hA1 PHE 81 HZ -0.19 0.04 -0.08 -0.04 7.32 7.04 2i3hA1 PRO 82 HA 0.15 0.05 0.32 -0.51 4.44 4.44 2i3hA1 PRO 82 HB2 0.06 0.01 -0.02 -0.04 2.28 2.28 2i3hA1 PRO 82 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 2i3hA1 PRO 82 HG2 0.05 0.02 0.03 -0.04 2.03 2.09 2i3hA1 PRO 82 HG3 0.03 0.16 0.01 -0.04 2.03 2.19 2i3hA1 PRO 82 HD2 0.15 0.08 0.09 -0.04 3.68 3.96 2i3hA1 PRO 82 HD3 0.07 0.40 -0.43 -0.04 3.65 3.65 2i3hA1 GLY 83 H 0.24 0.16 -0.32 -0.55 8.43 7.95 2i3hA1 GLY 83 HA2 -0.06 0.06 0.32 -0.51 4.01 3.82 2i3hA1 GLY 83 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 2i3hA1 MET 84 H -0.59 0.44 -0.38 -0.55 8.47 7.39 2i3hA1 MET 84 HA -0.45 0.14 0.82 -0.75 4.52 4.27 2i3hA1 MET 84 HB2 -0.95 0.07 0.05 -0.04 2.15 1.29 2i3hA1 MET 84 HB3 -0.32 -0.00 0.13 -0.04 2.03 1.80 2i3hA1 MET 84 HG2 -1.29 -0.04 -0.22 -0.04 2.63 1.04 2i3hA1 MET 84 HG3 -1.76 0.02 -0.07 -0.04 2.56 0.70 2i3hA1 MET 84 HE3 -0.29 0.05 -0.08 -0.04 2.10 1.75 2i3hA1 GLY 85 H -0.34 0.50 -0.23 -0.55 8.43 7.81 2i3hA1 GLY 85 HA2 -2.02 0.03 0.40 -0.51 4.01 1.91 2i3hA1 GLY 85 HA3 -0.46 0.07 0.31 -0.51 4.01 3.42 2i3hA1 SER 86 H -0.30 0.13 -0.34 -0.55 8.46 7.40 2i3hA1 SER 86 HA -0.15 0.13 0.65 -0.75 4.49 4.36 2i3hA1 SER 86 HB2 -0.11 0.10 0.06 -0.04 3.95 3.96 2i3hA1 SER 86 HB3 -0.15 0.07 0.11 -0.04 3.93 3.93 2i3hA1 GLU 87 H -0.08 0.22 0.18 -0.55 8.60 8.37 2i3hA1 GLU 87 HA -0.07 0.21 0.34 -0.75 4.29 4.01 2i3hA1 GLU 87 HB2 0.01 0.10 0.12 -0.04 2.09 2.29 2i3hA1 GLU 87 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.96 2i3hA1 GLU 87 HG2 -0.01 -0.07 -0.20 -0.04 2.34 2.02 2i3hA1 GLU 87 HG3 0.00 0.14 -0.25 -0.04 2.34 2.20 2i3hA1 GLU 88 H -0.04 0.08 -0.17 -0.55 8.60 7.92 2i3hA1 GLU 88 HA -0.01 0.09 0.40 -0.75 4.29 4.02 2i3hA1 GLU 88 HB2 -0.02 0.02 0.08 -0.04 2.09 2.12 2i3hA1 GLU 88 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.93 2i3hA1 GLU 88 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.17 2i3hA1 GLU 88 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2i3hA1 LEU 89 H -0.08 0.08 -0.26 -0.55 8.37 7.57 2i3hA1 LEU 89 HA -0.04 0.05 0.43 -0.75 4.35 4.03 2i3hA1 LEU 89 HB2 -0.15 0.11 0.11 -0.04 1.64 1.67 2i3hA1 LEU 89 HB3 -0.13 0.05 0.04 -0.04 1.64 1.55 2i3hA1 LEU 89 HG -0.09 -0.11 0.05 -0.04 1.64 1.45 2i3hA1 LEU 89 HD13 -0.12 0.03 0.08 -0.04 0.93 0.88 2i3hA1 LEU 89 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 2i3hA1 ARG 90 H -0.07 0.46 -0.20 -0.55 8.46 8.09 2i3hA1 ARG 90 HA 0.02 -0.01 0.46 -0.75 4.34 4.06 2i3hA1 ARG 90 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 2i3hA1 ARG 90 HB3 0.15 0.20 0.03 -0.04 1.80 2.14 2i3hA1 ARG 90 HG2 -0.01 -0.13 -0.05 -0.04 1.67 1.44 2i3hA1 ARG 90 HG3 -0.16 0.17 -0.10 -0.04 1.67 1.54 2i3hA1 ARG 90 HD2 0.15 -0.03 -0.70 -0.04 3.22 2.59 2i3hA1 ARG 90 HD3 -0.02 0.07 -0.10 -0.04 3.22 3.14 2i3hA1 LEU 91 H 0.04 0.54 -0.13 -0.55 8.37 8.27 2i3hA1 LEU 91 HA 0.19 0.01 0.37 -0.75 4.35 4.17 2i3hA1 LEU 91 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 2i3hA1 LEU 91 HB3 0.03 0.09 0.13 -0.04 1.64 1.85 2i3hA1 LEU 91 HG 0.04 0.01 -0.19 -0.04 1.64 1.46 2i3hA1 LEU 91 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.69 2i3hA1 LEU 91 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2i3hA1 ALA 92 H 0.05 0.51 -0.17 -0.55 8.40 8.25 2i3hA1 ALA 92 HA 0.10 -0.01 0.38 -0.75 4.34 4.06 2i3hA1 ALA 92 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2i3hA1 SER 93 H 0.05 0.41 -0.41 -0.55 8.46 7.96 2i3hA1 SER 93 HA 0.07 0.03 0.40 -0.75 4.49 4.24 2i3hA1 SER 93 HB2 -0.09 0.09 0.18 -0.04 3.95 4.09 2i3hA1 SER 93 HB3 -0.06 0.08 0.17 -0.04 3.93 4.08 2i3hA1 PHE 94 H 0.21 0.53 -0.42 -0.55 8.34 8.10 2i3hA1 PHE 94 HA 0.16 0.05 0.53 -0.75 4.62 4.60 2i3hA1 PHE 94 HB2 -0.09 0.25 0.16 -0.04 3.15 3.43 2i3hA1 PHE 94 HB3 -0.13 -0.10 0.22 -0.04 3.06 3.00 2i3hA1 PHE 94 HD2 -0.52 0.08 0.07 -0.04 7.28 6.86 2i3hA1 PHE 94 HE2 -0.89 0.15 -0.16 -0.04 7.38 6.44 2i3hA1 PHE 94 HZ -0.41 -0.02 -0.49 -0.04 7.32 6.36 2i3hA1 TYR 95 H 0.20 0.37 -0.45 -0.55 8.29 7.86 2i3hA1 TYR 95 HA 0.12 0.03 0.27 -0.75 4.56 4.23 2i3hA1 TYR 95 HB2 0.06 -0.05 0.09 -0.04 3.06 3.12 2i3hA1 TYR 95 HB3 0.06 0.13 0.14 -0.04 2.98 3.26 2i3hA1 TYR 95 HD2 0.04 0.12 -0.10 -0.04 7.15 7.17 2i3hA1 TYR 95 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 2i3hA1 ASP 96 H -0.43 0.13 -0.32 -0.55 8.40 7.24 2i3hA1 ASP 96 HA 0.08 0.21 0.80 -0.75 4.63 4.97 2i3hA1 ASP 96 HB2 -0.29 -0.03 -0.04 -0.04 2.71 2.31 2i3hA1 ASP 96 HB3 -0.22 0.02 0.07 -0.04 2.70 2.52 2i3hA1 TRP 97 H 0.35 0.50 -0.26 -0.55 7.97 8.01 2i3hA1 TRP 97 HA -0.03 0.10 0.46 -0.75 4.62 4.39 2i3hA1 TRP 97 HB2 0.22 -0.01 0.15 -0.04 3.23 3.56 2i3hA1 TRP 97 HB3 0.05 0.05 0.14 -0.04 3.23 3.43 2i3hA1 TRP 97 HD1 -0.10 -0.05 -0.27 -0.04 7.22 6.76 2i3hA1 TRP 97 HE1 -0.23 0.43 -0.17 -0.04 10.20 10.18 2i3hA1 TRP 97 HE3 -1.14 0.02 -0.02 -0.04 7.59 6.42 2i3hA1 TRP 97 HZ2 -0.59 0.00 -0.08 -0.04 7.44 6.74 2i3hA1 TRP 97 HZ3 -0.42 0.02 -0.25 -0.04 7.13 6.44 2i3hA1 TRP 97 HH2 -0.66 0.10 -0.04 -0.04 7.19 6.54 2i3hA1 PRO 98 HA -0.18 0.16 0.54 -0.51 4.44 4.45 2i3hA1 PRO 98 HB2 -0.28 -0.03 0.04 -0.04 2.28 1.98 2i3hA1 PRO 98 HB3 -0.18 0.07 0.08 -0.04 2.02 1.95 2i3hA1 PRO 98 HG2 -0.80 -0.04 -0.08 -0.04 2.03 1.08 2i3hA1 PRO 98 HG3 -0.33 0.05 -0.12 -0.04 2.03 1.59 2i3hA1 PRO 98 HD2 -1.50 0.02 0.18 -0.04 3.68 2.33 2i3hA1 PRO 98 HD3 -0.16 0.30 0.22 -0.04 3.65 3.98 2i3hA1 LEU 99 H -1.55 0.15 -0.38 -0.55 8.37 6.04 2i3hA1 LEU 99 HA -0.22 0.19 0.81 -0.75 4.35 4.38 2i3hA1 LEU 99 HB2 -0.72 0.08 0.02 -0.04 1.64 0.98 2i3hA1 LEU 99 HB3 -0.09 -0.10 0.08 -0.04 1.64 1.48 2i3hA1 LEU 99 HG -0.59 -0.05 -0.36 -0.04 1.64 0.60 2i3hA1 LEU 99 HD13 -0.20 0.01 -0.08 -0.04 0.93 0.62 2i3hA1 LEU 99 HD23 -0.14 0.04 -0.08 -0.04 0.89 0.67 2i3hA1 THR 100 H -0.01 0.27 -0.20 -0.55 8.28 7.80 2i3hA1 THR 100 HA 0.32 0.10 0.15 -0.75 4.39 4.21 2i3hA1 THR 100 HB 0.07 -0.05 0.09 -0.04 4.32 4.39 2i3hA1 THR 100 HG23 0.06 0.00 -0.10 -0.04 1.22 1.14 2i3hA1 ALA 101 H 0.03 0.08 -0.13 -0.55 8.40 7.84 2i3hA1 ALA 101 HA 0.03 0.09 0.37 -0.75 4.34 4.07 2i3hA1 ALA 101 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 2i3hA1 GLU 102 H 0.04 0.03 -0.43 -0.55 8.60 7.69 2i3hA1 GLU 102 HA 0.05 0.03 0.27 -0.75 4.29 3.88 2i3hA1 GLU 102 HB2 0.03 0.05 0.01 -0.04 2.09 2.15 2i3hA1 GLU 102 HB3 0.07 -0.05 -0.11 -0.04 1.99 1.86 2i3hA1 GLU 102 HG2 0.01 0.01 -0.02 -0.04 2.34 2.31 2i3hA1 GLU 102 HG3 0.02 0.00 -0.04 -0.04 2.34 2.28 2i3hA1 VAL 103 H 0.16 0.64 -0.13 -0.55 8.24 8.36 2i3hA1 VAL 103 HA 0.03 0.19 0.68 -0.75 4.13 4.28 2i3hA1 VAL 103 HB 0.14 -0.07 0.03 -0.04 2.12 2.19 2i3hA1 VAL 103 HG13 -0.39 0.03 -0.13 -0.04 0.97 0.44 2i3hA1 VAL 103 HG23 0.26 -0.02 -0.28 -0.04 0.95 0.86 2i3hA1 PRO 104 HA -0.08 0.28 0.46 -0.51 4.44 4.58 2i3hA1 PRO 104 HB2 -0.13 -0.30 0.11 -0.04 2.28 1.92 2i3hA1 PRO 104 HB3 -0.08 0.05 0.12 -0.04 2.02 2.07 2i3hA1 PRO 104 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.04 2i3hA1 PRO 104 HG3 -0.02 0.17 0.06 -0.04 2.03 2.20 2i3hA1 PRO 104 HD2 -0.05 0.04 0.15 -0.04 3.68 3.77 2i3hA1 PRO 104 HD3 0.00 0.28 -0.03 -0.04 3.65 3.86 2i3hA1 PRO 105 HA -1.48 0.07 0.51 -0.51 4.44 3.03 2i3hA1 PRO 105 HB2 -0.27 0.00 0.06 -0.04 2.28 2.03 2i3hA1 PRO 105 HB3 -0.58 0.08 0.13 -0.04 2.02 1.61 2i3hA1 PRO 105 HG2 -0.04 0.09 0.10 -0.04 2.03 2.14 2i3hA1 PRO 105 HG3 -0.51 0.04 0.11 -0.04 2.03 1.64 2i3hA1 PRO 105 HD2 -0.11 0.07 0.25 -0.04 3.68 3.85 2i3hA1 PRO 105 HD3 -0.06 0.28 0.21 -0.04 3.65 4.03 2i3hA1 GLU 106 H -0.23 0.14 -0.25 -0.55 8.60 7.72 2i3hA1 GLU 106 HA -0.16 0.08 0.33 -0.75 4.29 3.78 2i3hA1 GLU 106 HB2 -0.10 -0.01 0.06 -0.04 2.09 2.00 2i3hA1 GLU 106 HB3 -0.07 0.04 -0.03 -0.04 1.99 1.89 2i3hA1 GLU 106 HG2 -0.04 0.04 0.01 -0.04 2.34 2.30 2i3hA1 GLU 106 HG3 -0.06 0.02 0.01 -0.04 2.34 2.26 2i3hA1 LEU 107 H -0.22 0.21 -0.24 -0.55 8.37 7.57 2i3hA1 LEU 107 HA -0.11 0.07 0.48 -0.75 4.35 4.04 2i3hA1 LEU 107 HB2 -0.17 0.17 0.10 -0.04 1.64 1.71 2i3hA1 LEU 107 HB3 -0.08 -0.06 0.02 -0.04 1.64 1.47 2i3hA1 LEU 107 HG -0.06 -0.05 0.04 -0.04 1.64 1.53 2i3hA1 LEU 107 HD13 0.01 0.01 0.04 -0.04 0.93 0.96 2i3hA1 LEU 107 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2i3hA1 LEU 108 H -0.49 0.46 -0.14 -0.55 8.37 7.66 2i3hA1 LEU 108 HA -0.21 -0.02 0.39 -0.75 4.35 3.76 2i3hA1 LEU 108 HB2 -1.27 0.07 0.09 -0.04 1.64 0.49 2i3hA1 LEU 108 HB3 -0.58 -0.01 -0.15 -0.04 1.64 0.86 2i3hA1 LEU 108 HG -0.74 0.00 -0.13 -0.04 1.64 0.73 2i3hA1 LEU 108 HD13 -1.56 -0.00 -0.23 -0.04 0.93 -0.91 2i3hA1 LEU 108 HD23 -1.26 -0.02 -0.12 -0.04 0.89 -0.55 2i3hA1 ALA 109 H -0.40 0.67 -0.11 -0.55 8.40 8.02 2i3hA1 ALA 109 HA 0.06 0.33 0.38 -0.75 4.34 4.35 2i3hA1 ALA 109 HB3 -0.03 0.01 0.01 -0.04 1.41 1.35 2i3hA1 ALA 110 H -0.14 0.44 -0.22 -0.55 8.40 7.93 2i3hA1 ALA 110 HA 0.04 -0.00 0.44 -0.75 4.34 4.06 2i3hA1 ALA 110 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2i3hA1 ALA 111 H -0.35 0.37 -0.49 -0.55 8.40 7.38 2i3hA1 ALA 111 HA -2.35 0.09 0.49 -0.75 4.34 1.82 2i3hA1 ALA 111 HB3 -0.76 -0.01 -0.02 -0.04 1.41 0.58 2i3hA1 GLY 112 H -0.10 0.47 -0.51 -0.55 8.43 7.74 2i3hA1 GLY 112 HA2 -0.05 0.06 0.26 -0.51 4.01 3.76 2i3hA1 GLY 112 HA3 -0.06 -0.03 0.58 -0.51 4.01 4.00 2i3hA1 PHE 113 H -0.08 0.45 -0.08 -0.55 8.34 8.08 2i3hA1 PHE 113 HA -0.08 0.23 0.47 -0.75 4.62 4.50 2i3hA1 PHE 113 HB2 -0.09 0.01 -0.15 -0.04 3.15 2.87 2i3hA1 PHE 113 HB3 -0.07 -0.03 -0.17 -0.04 3.06 2.75 2i3hA1 PHE 113 HD2 -0.13 -0.01 -0.32 -0.04 7.28 6.77 2i3hA1 PHE 113 HE2 0.02 0.04 -0.14 -0.04 7.38 7.27 2i3hA1 PHE 113 HZ -0.06 -0.02 -0.10 -0.04 7.32 7.09 2i3hA1 PHE 114 H -0.37 0.53 0.34 -0.55 8.34 8.29 2i3hA1 PHE 114 HA -0.13 0.21 0.72 -0.75 4.62 4.65 2i3hA1 PHE 114 HB2 -0.17 0.05 0.10 -0.04 3.15 3.09 2i3hA1 PHE 114 HB3 -0.09 0.01 0.05 -0.04 3.06 2.99 2i3hA1 PHE 114 HD2 -0.04 0.10 -0.29 -0.04 7.28 7.01 2i3hA1 PHE 114 HE2 0.12 -0.02 -0.24 -0.04 7.38 7.20 2i3hA1 PHE 114 HZ 0.23 0.00 -0.16 -0.04 7.32 7.35 2i3hA1 HIS 115 H -0.75 0.18 0.03 -0.55 8.41 7.32 2i3hA1 HIS 115 HA -0.30 0.14 0.69 -0.75 4.63 4.41 2i3hA1 HIS 115 HB2 -1.43 -0.04 -0.07 -0.04 3.26 1.68 2i3hA1 HIS 115 HB3 -0.47 0.23 -0.05 -0.04 3.20 2.86 2i3hA1 HIS 115 HD2 0.06 -0.06 -0.12 -0.04 6.97 6.80 2i3hA1 HIS 115 HE1 0.12 0.37 -0.33 -0.04 7.75 7.87 2i3hA1 THR 116 H 0.18 0.61 0.29 -0.55 8.28 8.80 2i3hA1 THR 116 HA 0.10 0.10 0.47 -0.75 4.39 4.31 2i3hA1 THR 116 HB -0.06 -0.01 0.05 -0.04 4.32 4.26 2i3hA1 THR 116 HG23 0.01 0.02 -0.17 -0.04 1.22 1.04 2i3hA1 GLY 117 H -0.77 0.11 -0.27 -0.55 8.43 6.95 2i3hA1 GLY 117 HA2 -0.80 0.03 0.22 -0.51 4.01 2.95 2i3hA1 GLY 117 HA3 -0.34 0.18 0.70 -0.51 4.01 4.04 2i3hA1 HIS 118 H -0.02 0.08 -0.23 -0.55 8.41 7.70 2i3hA1 HIS 118 HA -0.00 0.16 0.85 -0.75 4.63 4.89 2i3hA1 HIS 118 HB2 0.03 -0.03 0.04 -0.04 3.26 3.27 2i3hA1 HIS 118 HB3 0.02 -0.02 -0.04 -0.04 3.20 3.12 2i3hA1 HIS 118 HD2 -0.03 0.17 -0.28 -0.04 6.97 6.78 2i3hA1 HIS 118 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 2i3hA1 GLN 119 H 0.09 0.18 0.13 -0.55 8.47 8.33 2i3hA1 GLN 119 HA 0.02 0.08 0.34 -0.75 4.36 4.04 2i3hA1 GLN 119 HB2 0.08 0.08 -0.01 -0.04 2.15 2.25 2i3hA1 GLN 119 HB3 0.02 -0.08 0.22 -0.04 2.02 2.14 2i3hA1 GLN 119 HG2 0.00 0.03 0.02 -0.04 2.40 2.40 2i3hA1 GLN 119 HG3 -0.00 0.05 0.07 -0.04 2.39 2.47 2i3hA1 GLN 119 HE21 -0.13 0.04 -0.01 -0.04 6.97 6.83 2i3hA1 GLN 119 HE22 -0.04 0.04 0.03 -0.04 7.69 7.67 2i3hA1 ASP 120 H 0.04 0.06 0.19 -0.55 8.40 8.15 2i3hA1 ASP 120 HA -0.16 0.25 0.84 -0.75 4.63 4.80 2i3hA1 ASP 120 HB2 -0.19 0.03 0.16 -0.04 2.71 2.67 2i3hA1 ASP 120 HB3 -0.36 0.04 0.01 -0.04 2.70 2.35 2i3hA1 LYS 121 H 0.22 0.50 -0.02 -0.55 8.42 8.57 2i3hA1 LYS 121 HA 0.21 0.18 0.68 -0.75 4.32 4.63 2i3hA1 LYS 121 HB2 0.16 0.06 0.19 -0.04 1.87 2.24 2i3hA1 LYS 121 HB3 0.09 0.04 -0.01 -0.04 1.79 1.87 2i3hA1 LYS 121 HG2 0.06 0.01 -0.04 -0.04 1.46 1.45 2i3hA1 LYS 121 HG3 0.10 -0.16 0.03 -0.04 1.46 1.40 2i3hA1 LYS 121 HD2 0.13 -0.00 -0.06 -0.04 1.69 1.72 2i3hA1 LYS 121 HD3 0.09 0.03 -0.04 -0.04 1.68 1.72 2i3hA1 LYS 121 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 2i3hA1 LYS 121 HE3 0.03 0.02 -0.05 -0.04 2.99 2.94 2i3hA1 VAL 122 H 0.20 0.68 0.46 -0.55 8.24 9.03 2i3hA1 VAL 122 HA -0.06 0.16 0.99 -0.75 4.13 4.47 2i3hA1 VAL 122 HB -0.06 0.03 -0.01 -0.04 2.12 2.03 2i3hA1 VAL 122 HG13 -0.11 0.02 -0.27 -0.04 0.97 0.57 2i3hA1 VAL 122 HG23 -0.11 0.02 -0.12 -0.04 0.95 0.70 2i3hA1 ARG 123 H -0.52 0.49 0.30 -0.55 8.46 8.18 2i3hA1 ARG 123 HA -0.11 0.30 0.81 -0.75 4.34 4.58 2i3hA1 ARG 123 HB2 -0.40 -0.03 -0.31 -0.04 1.90 1.11 2i3hA1 ARG 123 HB3 -1.06 -0.04 -0.13 -0.04 1.80 0.54 2i3hA1 ARG 123 HG2 -0.35 0.01 -0.29 -0.04 1.67 1.00 2i3hA1 ARG 123 HG3 -0.34 0.05 -0.48 -0.04 1.67 0.86 2i3hA1 ARG 123 HD2 -0.68 -0.05 -0.16 -0.04 3.22 2.29 2i3hA1 ARG 123 HD3 -1.88 0.07 -0.09 -0.04 3.22 1.28 2i3hA1 CYS 124 H -0.06 0.56 0.13 -0.55 8.50 8.58 2i3hA1 CYS 124 HA -0.14 0.37 0.60 -0.75 4.58 4.66 2i3hA1 CYS 124 HB2 -0.49 0.15 0.05 -0.04 2.97 2.64 2i3hA1 CYS 124 HB3 -0.14 -0.17 0.19 -0.04 2.97 2.81 2i3hA1 PHE 125 H 0.29 0.65 0.29 -0.55 8.34 9.02 2i3hA1 PHE 125 HA 0.39 0.09 0.33 -0.75 4.62 4.68 2i3hA1 PHE 125 HB2 -0.10 0.03 -0.05 -0.04 3.15 2.99 2i3hA1 PHE 125 HB3 0.02 0.18 0.07 -0.04 3.06 3.30 2i3hA1 PHE 125 HD2 -0.16 0.13 -0.11 -0.04 7.28 7.10 2i3hA1 PHE 125 HE2 -0.86 0.01 -0.02 -0.04 7.38 6.47 2i3hA1 PHE 125 HZ -0.22 0.01 0.01 -0.04 7.32 7.08 2i3hA1 PHE 126 H -0.57 0.05 -0.20 -0.55 8.34 7.06 2i3hA1 PHE 126 HA -0.42 0.08 0.64 -0.75 4.62 4.17 2i3hA1 PHE 126 HB2 -1.43 0.09 0.07 -0.04 3.15 1.83 2i3hA1 PHE 126 HB3 -0.30 -0.11 0.12 -0.04 3.06 2.72 2i3hA1 PHE 126 HD2 -0.09 0.02 -0.18 -0.04 7.28 7.00 2i3hA1 PHE 126 HE2 0.07 0.07 -0.07 -0.04 7.38 7.41 2i3hA1 PHE 126 HZ 0.05 0.13 -0.14 -0.04 7.32 7.32 2i3hA1 CYS 127 H 0.10 0.03 0.06 -0.55 8.50 8.14 2i3hA1 CYS 127 HA 0.12 0.27 0.79 -0.75 4.58 5.02 2i3hA1 CYS 127 HB2 0.09 0.11 0.13 -0.04 2.97 3.26 2i3hA1 CYS 127 HB3 0.22 -0.11 0.11 -0.04 2.97 3.16 2i3hA1 TYR 128 H 0.10 0.16 -0.27 -0.55 8.29 7.73 2i3hA1 TYR 128 HA 0.03 0.24 0.23 -0.75 4.56 4.30 2i3hA1 TYR 128 HB2 -0.00 -0.02 -0.36 -0.04 3.06 2.63 2i3hA1 TYR 128 HB3 -0.02 0.06 0.16 -0.04 2.98 3.14 2i3hA1 TYR 128 HD2 0.11 0.02 -0.04 -0.04 7.15 7.19 2i3hA1 TYR 128 HE2 0.10 -0.03 -0.06 -0.04 6.85 6.82 2i3hA1 GLY 129 H -0.30 -0.12 -0.32 -0.55 8.43 7.15 2i3hA1 GLY 129 HA2 -0.43 0.13 0.53 -0.51 4.01 3.73 2i3hA1 GLY 129 HA3 -1.74 0.02 0.24 -0.51 4.01 2.01 2i3hA1 GLY 130 H -0.01 0.17 0.22 -0.55 8.43 8.26 2i3hA1 GLY 130 HA2 -0.04 0.27 1.03 -0.51 4.01 4.76 2i3hA1 GLY 130 HA3 -0.04 -0.00 0.34 -0.51 4.01 3.80 2i3hA1 LEU 131 H 0.04 0.55 0.28 -0.55 8.37 8.68 2i3hA1 LEU 131 HA -0.21 0.15 0.79 -0.75 4.35 4.32 2i3hA1 LEU 131 HB2 0.01 -0.05 -0.02 -0.04 1.64 1.54 2i3hA1 LEU 131 HB3 -0.59 0.05 -0.06 -0.04 1.64 1.00 2i3hA1 LEU 131 HG 0.30 -0.04 -0.51 -0.04 1.64 1.36 2i3hA1 LEU 131 HD13 -0.06 0.00 -0.23 -0.04 0.93 0.60 2i3hA1 LEU 131 HD23 -0.56 0.04 -0.00 -0.04 0.89 0.33 2i3hA1 GLN 132 H -0.29 0.26 0.11 -0.55 8.47 8.01 2i3hA1 GLN 132 HA 0.21 0.28 0.54 -0.75 4.36 4.64 2i3hA1 GLN 132 HB2 0.05 -0.16 0.05 -0.04 2.15 2.05 2i3hA1 GLN 132 HB3 0.03 0.04 -0.16 -0.04 2.02 1.89 2i3hA1 GLN 132 HG2 -0.12 0.02 -0.09 -0.04 2.40 2.17 2i3hA1 GLN 132 HG3 -0.10 0.06 -0.26 -0.04 2.39 2.04 2i3hA1 GLN 132 HE21 -0.04 0.01 -0.05 -0.04 6.97 6.85 2i3hA1 GLN 132 HE22 -0.08 0.03 -0.07 -0.04 7.69 7.54 2i3hA1 SER 133 H 0.04 0.06 0.07 -0.55 8.46 8.09 2i3hA1 SER 133 HA -0.00 0.02 0.31 -0.75 4.49 4.06 2i3hA1 SER 133 HB2 -0.15 0.16 0.02 -0.04 3.95 3.93 2i3hA1 SER 133 HB3 -0.07 0.02 0.13 -0.04 3.93 3.97 2i3hA1 TRP 134 H 0.33 -0.00 -0.15 -0.55 7.97 7.60 2i3hA1 TRP 134 HA 0.03 0.08 0.42 -0.75 4.62 4.39 2i3hA1 TRP 134 HB2 0.06 -0.07 0.00 -0.04 3.23 3.19 2i3hA1 TRP 134 HB3 0.10 0.07 -0.12 -0.04 3.23 3.25 2i3hA1 TRP 134 HD1 0.12 -0.06 -0.05 -0.04 7.22 7.18 2i3hA1 TRP 134 HE1 -0.04 0.18 -0.17 -0.04 10.20 10.13 2i3hA1 TRP 134 HE3 0.05 0.04 -0.13 -0.04 7.59 7.51 2i3hA1 TRP 134 HZ2 -0.67 -0.01 -0.14 -0.04 7.44 6.58 2i3hA1 TRP 134 HZ3 0.01 -0.06 -0.41 -0.04 7.13 6.63 2i3hA1 TRP 134 HH2 -0.29 -0.00 -0.11 -0.04 7.19 6.74 2i3hA1 LYS 135 H 0.16 0.14 0.15 -0.55 8.42 8.32 2i3hA1 LYS 135 HA 0.08 0.13 0.77 -0.75 4.32 4.55 2i3hA1 LYS 135 HB2 0.07 -0.01 0.03 -0.04 1.87 1.91 2i3hA1 LYS 135 HB3 0.05 0.01 0.06 -0.04 1.79 1.86 2i3hA1 LYS 135 HG2 -0.00 0.09 -0.01 -0.04 1.46 1.50 2i3hA1 LYS 135 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.42 2i3hA1 LYS 135 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 2i3hA1 LYS 135 HD3 0.03 0.08 -0.49 -0.04 1.68 1.26 2i3hA1 LYS 135 HE2 -0.03 0.13 -0.06 -0.04 2.99 2.99 2i3hA1 LYS 135 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2i3hA1 ARG 136 H 0.06 0.11 0.10 -0.55 8.46 8.18 2i3hA1 ARG 136 HA 0.09 0.04 0.32 -0.75 4.34 4.04 2i3hA1 ARG 136 HB2 0.05 0.06 0.08 -0.04 1.90 2.04 2i3hA1 ARG 136 HB3 0.04 -0.03 0.12 -0.04 1.80 1.89 2i3hA1 ARG 136 HG2 0.04 -0.06 0.12 -0.04 1.67 1.73 2i3hA1 ARG 136 HG3 0.04 0.05 -0.02 -0.04 1.67 1.70 2i3hA1 ARG 136 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 2i3hA1 ARG 136 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 2i3hA1 GLY 137 H 0.10 0.60 0.35 -0.55 8.43 8.93 2i3hA1 GLY 137 HA2 0.08 0.04 0.40 -0.51 4.01 4.02 2i3hA1 GLY 137 HA3 0.07 0.02 0.43 -0.51 4.01 4.02 2i3hA1 ASP 138 H 0.18 0.49 -0.31 -0.55 8.40 8.21 2i3hA1 ASP 138 HA 0.16 0.00 0.49 -0.75 4.63 4.53 2i3hA1 ASP 138 HB2 0.47 0.09 0.08 -0.04 2.71 3.31 2i3hA1 ASP 138 HB3 0.50 -0.05 -0.19 -0.04 2.70 2.91 2i3hA1 ASP 139 H 0.20 0.13 0.15 -0.55 8.40 8.33 2i3hA1 ASP 139 HA 0.18 0.25 0.76 -0.75 4.63 5.06 2i3hA1 ASP 139 HB2 0.16 0.16 0.08 -0.04 2.71 3.07 2i3hA1 ASP 139 HB3 0.20 -0.06 0.20 -0.04 2.70 3.00 2i3hA1 PRO 140 HA 0.56 0.06 0.29 -0.51 4.44 4.85 2i3hA1 PRO 140 HB2 -0.05 0.09 -0.08 -0.04 2.28 2.20 2i3hA1 PRO 140 HB3 0.09 0.05 -0.05 -0.04 2.02 2.07 2i3hA1 PRO 140 HG2 -0.18 -0.06 -0.32 -0.04 2.03 1.44 2i3hA1 PRO 140 HG3 -0.28 0.08 -0.10 -0.04 2.03 1.69 2i3hA1 PRO 140 HD2 0.07 0.06 0.15 -0.04 3.68 3.92 2i3hA1 PRO 140 HD3 0.09 0.42 0.22 -0.04 3.65 4.34 2i3hA1 TRP 141 H 0.34 0.15 -0.14 -0.55 7.97 7.77 2i3hA1 TRP 141 HA 0.35 0.13 0.45 -0.75 4.62 4.79 2i3hA1 TRP 141 HB2 0.15 -0.04 0.06 -0.04 3.23 3.36 2i3hA1 TRP 141 HB3 0.15 0.06 -0.08 -0.04 3.23 3.31 2i3hA1 TRP 141 HD1 -0.00 -0.02 -0.02 -0.04 7.22 7.14 2i3hA1 TRP 141 HE1 -0.04 0.02 -0.11 -0.04 10.20 10.04 2i3hA1 TRP 141 HE3 0.09 -0.07 0.07 -0.04 7.59 7.64 2i3hA1 TRP 141 HZ2 -0.10 0.10 -0.02 -0.04 7.44 7.39 2i3hA1 TRP 141 HZ3 -0.31 -0.11 -0.02 -0.04 7.13 6.65 2i3hA1 TRP 141 HH2 -0.59 -0.01 -0.11 -0.04 7.19 6.44 2i3hA1 THR 142 H 0.44 0.08 -0.25 -0.55 8.28 8.00 2i3hA1 THR 142 HA 0.26 0.09 0.40 -0.75 4.39 4.38 2i3hA1 THR 142 HB 0.21 0.09 0.17 -0.04 4.32 4.75 2i3hA1 THR 142 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 2i3hA1 GLU 143 H 0.34 0.50 -0.13 -0.55 8.60 8.76 2i3hA1 GLU 143 HA 0.13 0.06 0.42 -0.75 4.29 4.15 2i3hA1 GLU 143 HB2 0.31 0.08 0.00 -0.04 2.09 2.44 2i3hA1 GLU 143 HB3 0.10 -0.01 -0.04 -0.04 1.99 2.00 2i3hA1 GLU 143 HG2 0.21 0.09 -0.05 -0.04 2.34 2.55 2i3hA1 GLU 143 HG3 -0.19 -0.02 -0.12 -0.04 2.34 1.97 2i3hA1 HIS 144 H 0.63 0.50 -0.22 -0.55 8.41 8.78 2i3hA1 HIS 144 HA 0.71 -0.02 0.38 -0.75 4.63 4.94 2i3hA1 HIS 144 HB2 0.59 0.16 0.17 -0.04 3.26 4.15 2i3hA1 HIS 144 HB3 0.62 0.07 0.09 -0.04 3.20 3.93 2i3hA1 HIS 144 HD2 0.56 0.02 0.05 -0.04 6.97 7.56 2i3hA1 HIS 144 HE1 -0.16 -0.08 0.10 -0.04 7.75 7.57 2i3hA1 ALA 145 H 0.46 0.51 -0.20 -0.55 8.40 8.62 2i3hA1 ALA 145 HA 0.29 0.01 0.27 -0.75 4.34 4.16 2i3hA1 ALA 145 HB3 0.21 0.01 0.04 -0.04 1.41 1.63 2i3hA1 LYS 146 H 0.03 0.46 -0.18 -0.55 8.42 8.18 2i3hA1 LYS 146 HA -0.49 0.04 0.33 -0.75 4.32 3.45 2i3hA1 LYS 146 HB2 -0.36 0.01 0.20 -0.04 1.87 1.69 2i3hA1 LYS 146 HB3 -1.17 -0.04 -0.06 -0.04 1.79 0.48 2i3hA1 LYS 146 HG2 -0.48 0.02 0.01 -0.04 1.46 0.97 2i3hA1 LYS 146 HG3 -0.24 0.08 0.01 -0.04 1.46 1.27 2i3hA1 LYS 146 HD2 -0.20 -0.07 -0.06 -0.04 1.69 1.32 2i3hA1 LYS 146 HD3 -0.47 -0.02 -0.02 -0.04 1.68 1.13 2i3hA1 LYS 146 HE2 -0.20 0.04 -0.01 -0.04 2.99 2.78 2i3hA1 LYS 146 HE3 -0.12 -0.01 -0.06 -0.04 2.99 2.76 2i3hA1 TRP 147 H -0.00 0.41 -0.21 -0.55 7.97 7.62 2i3hA1 TRP 147 HA -0.22 0.11 0.48 -0.75 4.62 4.25 2i3hA1 TRP 147 HB2 -0.88 0.07 0.05 -0.04 3.23 2.43 2i3hA1 TRP 147 HB3 -0.99 -0.05 0.02 -0.04 3.23 2.16 2i3hA1 TRP 147 HD1 -0.22 0.12 0.04 -0.04 7.22 7.13 2i3hA1 TRP 147 HE1 -0.22 -0.05 -0.01 -0.04 10.20 9.88 2i3hA1 TRP 147 HE3 -0.17 0.02 0.04 -0.04 7.59 7.44 2i3hA1 TRP 147 HZ2 -0.13 -0.02 -0.01 -0.04 7.44 7.23 2i3hA1 TRP 147 HZ3 -0.07 -0.02 0.00 -0.04 7.13 7.00 2i3hA1 TRP 147 HH2 -0.08 -0.03 -0.01 -0.04 7.19 7.04 2i3hA1 PHE 148 H 0.21 0.49 -0.13 -0.55 8.34 8.35 2i3hA1 PHE 148 HA 0.24 0.15 0.88 -0.75 4.62 5.13 2i3hA1 PHE 148 HB2 0.48 0.05 0.23 -0.04 3.15 3.87 2i3hA1 PHE 148 HB3 0.28 -0.13 0.15 -0.04 3.06 3.32 2i3hA1 PHE 148 HD2 0.26 0.05 -0.02 -0.04 7.28 7.53 2i3hA1 PHE 148 HE2 0.13 0.02 -0.18 -0.04 7.38 7.31 2i3hA1 PHE 148 HZ -0.01 0.25 -0.12 -0.04 7.32 7.40 2i3hA1 PRO 149 HA 0.18 0.05 0.36 -0.51 4.44 4.52 2i3hA1 PRO 149 HB2 -0.08 -0.06 -0.04 -0.04 2.28 2.07 2i3hA1 PRO 149 HB3 0.04 0.20 0.10 -0.04 2.02 2.32 2i3hA1 PRO 149 HG2 0.03 -0.07 -0.02 -0.04 2.03 1.93 2i3hA1 PRO 149 HG3 -0.03 0.11 -0.01 -0.04 2.03 2.06 2i3hA1 PRO 149 HD2 0.19 0.12 -0.12 -0.04 3.68 3.83 2i3hA1 PRO 149 HD3 0.18 0.28 -0.46 -0.04 3.65 3.61 2i3hA1 GLY 150 H 0.17 0.11 -0.36 -0.55 8.43 7.80 2i3hA1 GLY 150 HA2 0.06 0.13 0.56 -0.51 4.01 4.25 2i3hA1 GLY 150 HA3 0.10 0.01 0.25 -0.51 4.01 3.86 2i3hA1 CYS 151 H 0.20 0.49 -0.25 -0.55 8.50 8.39 2i3hA1 CYS 151 HA 0.17 0.04 0.46 -0.75 4.58 4.49 2i3hA1 CYS 151 HB2 0.32 0.11 0.16 -0.04 2.97 3.52 2i3hA1 CYS 151 HB3 0.13 0.10 0.15 -0.04 2.97 3.31 2i3hA1 GLN 152 H -0.02 0.19 0.19 -0.55 8.47 8.29 2i3hA1 GLN 152 HA -0.12 0.14 0.40 -0.75 4.36 4.03 2i3hA1 GLN 152 HB2 -0.40 0.01 0.07 -0.04 2.15 1.79 2i3hA1 GLN 152 HB3 -0.16 0.01 0.06 -0.04 2.02 1.88 2i3hA1 GLN 152 HG2 0.12 0.07 0.10 -0.04 2.40 2.64 2i3hA1 GLN 152 HG3 0.11 0.06 0.03 -0.04 2.39 2.55 2i3hA1 GLN 152 HE21 0.01 -0.05 -0.09 -0.04 6.97 6.81 2i3hA1 GLN 152 HE22 0.04 0.44 -0.11 -0.04 7.69 8.03 2i3hA1 PHE 153 H -0.61 0.03 -0.10 -0.55 8.34 7.11 2i3hA1 PHE 153 HA -0.34 0.15 0.56 -0.75 4.62 4.23 2i3hA1 PHE 153 HB2 -0.56 0.02 0.08 -0.04 3.15 2.65 2i3hA1 PHE 153 HB3 -0.23 -0.10 0.07 -0.04 3.06 2.76 2i3hA1 PHE 153 HD2 0.14 -0.01 -0.08 -0.04 7.28 7.30 2i3hA1 PHE 153 HE2 0.17 0.03 -0.23 -0.04 7.38 7.31 2i3hA1 PHE 153 HZ 0.24 0.11 -0.00 -0.04 7.32 7.63 2i3hA1 LEU 154 H -0.06 0.03 -0.24 -0.55 8.37 7.56 2i3hA1 LEU 154 HA -0.15 0.08 0.44 -0.75 4.35 3.96 2i3hA1 LEU 154 HB2 -0.30 -0.02 0.03 -0.04 1.64 1.31 2i3hA1 LEU 154 HB3 -0.05 0.17 0.05 -0.04 1.64 1.76 2i3hA1 LEU 154 HG -0.03 0.01 -0.37 -0.04 1.64 1.21 2i3hA1 LEU 154 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.92 2i3hA1 LEU 154 HD23 0.17 0.03 -0.16 -0.04 0.89 0.89 2i3hA1 LEU 155 H -0.14 0.41 -0.26 -0.55 8.37 7.83 2i3hA1 LEU 155 HA -0.13 0.02 0.24 -0.75 4.35 3.74 2i3hA1 LEU 155 HB2 -0.06 0.11 0.00 -0.04 1.64 1.65 2i3hA1 LEU 155 HB3 -0.10 0.04 0.11 -0.04 1.64 1.64 2i3hA1 LEU 155 HG -0.08 0.02 -0.27 -0.04 1.64 1.26 2i3hA1 LEU 155 HD13 -0.06 -0.04 -0.07 -0.04 0.93 0.73 2i3hA1 LEU 155 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 2i3hA1 ARG 156 H -0.22 0.56 -0.15 -0.55 8.46 8.11 2i3hA1 ARG 156 HA -0.13 -0.01 0.35 -0.75 4.34 3.80 2i3hA1 ARG 156 HB2 -0.13 0.06 0.16 -0.04 1.90 1.95 2i3hA1 ARG 156 HB3 -0.19 0.04 0.14 -0.04 1.80 1.74 2i3hA1 ARG 156 HG2 -0.04 -0.03 -0.01 -0.04 1.67 1.56 2i3hA1 ARG 156 HG3 -0.09 0.01 0.02 -0.04 1.67 1.57 2i3hA1 ARG 156 HD2 -0.05 -0.02 0.04 -0.04 3.22 3.15 2i3hA1 ARG 156 HD3 -0.04 0.01 0.03 -0.04 3.22 3.17 2i3hA1 SER 157 H -0.43 0.42 -0.31 -0.55 8.46 7.59 2i3hA1 SER 157 HA -0.29 0.03 0.40 -0.75 4.49 3.87 2i3hA1 SER 157 HB2 -0.83 0.02 0.13 -0.04 3.95 3.23 2i3hA1 SER 157 HB3 -0.45 -0.05 0.03 -0.04 3.93 3.42 2i3hA1 LYS 158 H -0.51 0.52 -0.01 -0.55 8.42 7.87 2i3hA1 LYS 158 HA -0.58 0.14 0.74 -0.75 4.32 3.86 2i3hA1 LYS 158 HB2 -0.57 0.15 0.06 -0.04 1.87 1.47 2i3hA1 LYS 158 HB3 -0.97 -0.10 0.04 -0.04 1.79 0.72 2i3hA1 LYS 158 HG2 -2.04 -0.02 -0.07 -0.04 1.46 -0.71 2i3hA1 LYS 158 HG3 -1.73 -0.05 -0.03 -0.04 1.46 -0.39 2i3hA1 LYS 158 HD2 -1.03 0.12 -0.12 -0.04 1.69 0.61 2i3hA1 LYS 158 HD3 -2.32 -0.02 -0.09 -0.04 1.68 -0.79 2i3hA1 LYS 158 HE2 -1.48 -0.08 -0.05 -0.04 2.99 1.34 2i3hA1 LYS 158 HE3 -1.84 0.00 -0.01 -0.04 2.99 1.11 2i3hA1 GLY 159 H -0.23 0.47 0.05 -0.55 8.43 8.18 2i3hA1 GLY 159 HA2 -0.11 0.12 0.41 -0.51 4.01 3.92 2i3hA1 GLY 159 HA3 -0.10 0.05 0.52 -0.51 4.01 3.97 2i3hA1 GLN 160 H -0.04 0.17 0.18 -0.55 8.47 8.22 2i3hA1 GLN 160 HA -0.02 0.14 0.36 -0.75 4.36 4.09 2i3hA1 GLN 160 HB2 -0.03 0.04 0.12 -0.04 2.15 2.24 2i3hA1 GLN 160 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2i3hA1 GLN 160 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.36 2i3hA1 GLN 160 HG3 -0.02 -0.02 -0.07 -0.04 2.39 2.24 2i3hA1 GLN 160 HE21 -0.03 0.11 -0.01 -0.04 6.97 6.99 2i3hA1 GLN 160 HE22 -0.03 -0.06 0.03 -0.04 7.69 7.58 2i3hA1 GLU 161 H -0.01 0.10 -0.05 -0.55 8.60 8.09 2i3hA1 GLU 161 HA -0.01 0.08 0.39 -0.75 4.29 3.99 2i3hA1 GLU 161 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 2i3hA1 GLU 161 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.99 2i3hA1 GLU 161 HG2 -0.02 -0.08 0.07 -0.04 2.34 2.27 2i3hA1 GLU 161 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 2i3hA1 TYR 162 H 0.08 0.20 -0.31 -0.55 8.29 7.71 2i3hA1 TYR 162 HA -0.05 0.03 0.37 -0.75 4.56 4.16 2i3hA1 TYR 162 HB2 -0.12 0.04 0.08 -0.04 3.06 3.01 2i3hA1 TYR 162 HB3 -0.14 0.21 -0.05 -0.04 2.98 2.95 2i3hA1 TYR 162 HD2 -0.10 0.02 -0.13 -0.04 7.15 6.90 2i3hA1 TYR 162 HE2 0.03 0.02 -0.12 -0.04 6.85 6.74 2i3hA1 ILE 163 H 0.08 0.30 -0.23 -0.55 8.25 7.86 2i3hA1 ILE 163 HA 0.00 0.03 0.37 -0.75 4.18 3.83 2i3hA1 ILE 163 HB 0.01 0.05 0.13 -0.04 1.89 2.05 2i3hA1 ILE 163 HG12 0.12 -0.04 -0.04 -0.04 1.49 1.49 2i3hA1 ILE 163 HG13 0.11 0.08 -0.03 -0.04 1.21 1.33 2i3hA1 ILE 163 HG23 0.03 0.03 -0.05 -0.04 0.93 0.90 2i3hA1 ILE 163 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.72 2i3hA1 ASN 164 H -0.01 0.56 -0.10 -0.55 8.53 8.44 2i3hA1 ASN 164 HA -0.01 0.03 0.36 -0.75 4.76 4.39 2i3hA1 ASN 164 HB2 -0.02 0.06 0.13 -0.04 2.88 3.01 2i3hA1 ASN 164 HB3 -0.02 -0.03 0.00 -0.04 2.79 2.70 2i3hA1 ASN 164 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 2i3hA1 ASN 164 HD22 -0.02 -0.04 -0.05 -0.04 7.74 7.59 2i3hA1 ASN 165 H -0.07 0.44 -0.28 -0.55 8.53 8.07 2i3hA1 ASN 165 HA -0.05 0.02 0.34 -0.75 4.76 4.32 2i3hA1 ASN 165 HB2 -0.13 0.10 0.12 -0.04 2.88 2.93 2i3hA1 ASN 165 HB3 -0.09 -0.06 0.00 -0.04 2.79 2.61 2i3hA1 ASN 165 HD21 -0.02 -0.08 -0.04 -0.04 7.03 6.84 2i3hA1 ASN 165 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.59 2i3hA1 ILE 166 H -0.16 0.35 -0.28 -0.55 8.25 7.61 2i3hA1 ILE 166 HA -0.18 0.01 0.54 -0.75 4.18 3.80 2i3hA1 ILE 166 HB -0.18 0.15 0.10 -0.04 1.89 1.92 2i3hA1 ILE 166 HG12 -0.21 -0.08 0.04 -0.04 1.49 1.20 2i3hA1 ILE 166 HG13 -0.40 -0.02 -0.02 -0.04 1.21 0.74 2i3hA1 ILE 166 HG23 -0.31 -0.01 -0.15 -0.04 0.93 0.42 2i3hA1 ILE 166 HD13 -0.58 -0.00 -0.05 -0.04 0.88 0.21 2i3hA1 HIS 167 H 0.09 0.35 -0.28 -0.55 8.41 8.03 2i3hA1 HIS 167 HA -0.11 0.12 0.59 -0.75 4.63 4.47 2i3hA1 HIS 167 HB2 -0.07 0.06 0.10 -0.04 3.26 3.32 2i3hA1 HIS 167 HB3 -0.07 -0.08 0.07 -0.04 3.20 3.08 2i3hA1 HIS 167 HD2 -0.08 0.33 0.01 -0.04 6.97 7.18 2i3hA1 HIS 167 HE1 -0.12 0.14 0.08 -0.04 7.75 7.81