============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 4 1.040 31.716 14.164 10.394 -99.200 -91.000 TRP6 4 1.020 30.912 14.396 8.164 -99.200 -91.000 TYR 22 0.840 24.422 -4.448 -1.505 -99.200 -91.000 PHE 34 1.000 28.946 -3.265 2.728 -99.200 -91.000 PHE 49 1.000 15.421 -5.689 3.796 -99.200 -91.000 HIS 54 0.900 27.424 -7.054 2.100 -99.200 -91.000 TYR 58 0.840 32.542 -4.222 6.784 -99.200 -91.000 TYR 69 0.840 24.873 8.997 9.422 -99.200 -91.000 TRP 78 1.040 10.433 -1.733 3.266 -99.200 -91.000 TRP6 78 1.020 11.013 -2.261 1.024 -99.200 -91.000 TRP 98 1.040 10.959 -10.877 -4.842 -99.200 -91.000 TRP6 98 1.020 10.241 -9.946 -2.767 -99.200 -91.000 TRP 107 1.040 22.209 -12.056 9.644 -99.200 -91.000 TRP6 107 1.020 22.299 -9.985 10.807 -99.200 -91.000 HIS 111 0.900 21.963 -13.794 12.751 -99.200 -91.000 TYR 113 0.840 20.241 -4.651 14.010 -99.200 -91.000 TRP 120 1.040 23.504 11.964 4.096 -99.200 -91.000 TRP6 120 1.020 25.473 12.167 5.426 -99.200 -91.000 TRP 125 1.040 23.613 16.728 7.807 -99.200 -91.000 TRP6 125 1.020 22.973 14.707 8.824 -99.200 -91.000 TYR 132 0.840 26.409 2.773 -6.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8dA1 GLU 62 HA 0.10 -0.05 0.12 -0.75 4.29 3.70 3i8dA1 GLU 62 HB2 -0.27 -0.30 0.17 -0.04 2.09 1.65 3i8dA1 GLU 62 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 3i8dA1 GLU 62 HG2 -0.02 0.01 0.02 -0.04 2.34 2.30 3i8dA1 GLU 62 HG3 0.00 0.00 0.01 -0.04 2.34 2.32 3i8dA1 ILE 63 H -0.51 0.10 0.06 -0.55 8.25 7.34 3i8dA1 ILE 63 HA -0.75 0.08 0.13 -0.75 4.18 2.88 3i8dA1 ILE 63 HB -1.21 -0.01 0.08 -0.04 1.89 0.71 3i8dA1 ILE 63 HG12 -3.18 0.00 -0.10 -0.04 1.49 -1.83 3i8dA1 ILE 63 HG13 -1.93 -0.07 -0.03 -0.04 1.21 -0.86 3i8dA1 ILE 63 HG23 -2.02 -0.02 -0.36 -0.04 0.93 -1.50 3i8dA1 ILE 63 HD13 -1.50 0.01 -0.04 -0.04 0.88 -0.69 3i8dA1 ILE 64 H -0.02 0.19 0.08 -0.55 8.25 7.95 3i8dA1 ILE 64 HA -0.09 0.10 0.80 -0.75 4.18 4.23 3i8dA1 ILE 64 HB 0.04 -0.01 0.10 -0.04 1.89 1.98 3i8dA1 ILE 64 HG12 -0.01 0.01 -0.00 -0.04 1.49 1.45 3i8dA1 ILE 64 HG13 -0.03 0.03 -0.05 -0.04 1.21 1.13 3i8dA1 ILE 64 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.74 3i8dA1 ILE 64 HD13 -0.03 0.01 0.01 -0.04 0.88 0.83 3i8dA1 TRP 65 H 0.05 0.22 0.02 -0.55 7.97 7.72 3i8dA1 TRP 65 HA 0.06 0.09 0.17 -0.75 4.62 4.18 3i8dA1 TRP 65 HB2 -0.00 0.00 0.06 -0.04 3.23 3.25 3i8dA1 TRP 65 HB3 0.00 -0.03 0.00 -0.04 3.23 3.16 3i8dA1 TRP 65 HD1 -0.04 0.02 0.04 -0.04 7.22 7.19 3i8dA1 TRP 65 HE1 -0.12 0.01 0.00 -0.04 10.20 10.05 3i8dA1 TRP 65 HE3 0.01 -0.05 -0.16 -0.04 7.59 7.35 3i8dA1 TRP 65 HZ2 -0.18 0.00 -0.02 -0.04 7.44 7.20 3i8dA1 TRP 65 HZ3 0.09 0.06 -0.05 -0.04 7.13 7.19 3i8dA1 TRP 65 HH2 0.03 0.06 -0.03 -0.04 7.19 7.21 3i8dA1 GLU 66 H 0.17 0.08 -0.19 -0.55 8.60 8.12 3i8dA1 GLU 66 HA 0.13 0.03 0.63 -0.75 4.29 4.33 3i8dA1 GLU 66 HB2 0.10 -0.04 0.14 -0.04 2.09 2.25 3i8dA1 GLU 66 HB3 0.08 0.05 0.21 -0.04 1.99 2.29 3i8dA1 GLU 66 HG2 0.07 0.02 0.04 -0.04 2.34 2.43 3i8dA1 GLU 66 HG3 0.07 0.02 0.04 -0.04 2.34 2.43 3i8dA1 SER 67 H 0.13 0.32 0.25 -0.55 8.46 8.61 3i8dA1 SER 67 HA 0.07 0.17 0.71 -0.75 4.49 4.69 3i8dA1 SER 67 HB2 0.10 0.09 0.02 -0.04 3.95 4.12 3i8dA1 SER 67 HB3 0.12 0.06 -0.30 -0.04 3.93 3.78 3i8dA1 LEU 68 H 0.06 0.78 0.36 -0.55 8.37 9.02 3i8dA1 LEU 68 HA 0.01 0.20 1.08 -0.75 4.35 4.88 3i8dA1 LEU 68 HB2 0.06 0.01 -0.03 -0.04 1.64 1.63 3i8dA1 LEU 68 HB3 0.04 0.01 0.12 -0.04 1.64 1.77 3i8dA1 LEU 68 HG -0.05 0.01 -0.25 -0.04 1.64 1.30 3i8dA1 LEU 68 HD13 -0.12 0.02 -0.16 -0.04 0.93 0.62 3i8dA1 LEU 68 HD23 0.17 0.00 -0.10 -0.04 0.89 0.93 3i8dA1 SER 69 H -0.08 0.63 0.32 -0.55 8.46 8.78 3i8dA1 SER 69 HA 0.02 0.18 0.98 -0.75 4.49 4.92 3i8dA1 SER 69 HB2 -0.19 0.05 0.08 -0.04 3.95 3.84 3i8dA1 SER 69 HB3 -0.27 0.01 -0.05 -0.04 3.93 3.58 3i8dA1 VAL 70 H -0.03 0.61 0.39 -0.55 8.24 8.66 3i8dA1 VAL 70 HA -0.13 0.31 1.18 -0.75 4.13 4.73 3i8dA1 VAL 70 HB -0.01 -0.04 -0.13 -0.04 2.12 1.90 3i8dA1 VAL 70 HG13 0.02 0.01 -0.22 -0.04 0.97 0.74 3i8dA1 VAL 70 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.83 3i8dA1 ASP 71 H -0.02 0.67 0.39 -0.55 8.40 8.89 3i8dA1 ASP 71 HA 0.01 0.08 0.99 -0.75 4.63 4.96 3i8dA1 ASP 71 HB2 -0.00 -0.01 -0.13 -0.04 2.71 2.53 3i8dA1 ASP 71 HB3 0.04 -0.06 -0.02 -0.04 2.70 2.62 3i8dA1 VAL 72 H 0.09 0.12 0.22 -0.55 8.24 8.12 3i8dA1 VAL 72 HA 0.14 0.31 1.06 -0.75 4.13 4.88 3i8dA1 VAL 72 HB 0.04 -0.05 -0.08 -0.04 2.12 1.99 3i8dA1 VAL 72 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 3i8dA1 VAL 72 HG23 0.02 0.05 -0.01 -0.04 0.95 0.97 3i8dA1 GLY 73 H -0.28 0.73 0.27 -0.55 8.43 8.60 3i8dA1 GLY 73 HA2 -0.27 0.07 0.80 -0.51 4.01 4.10 3i8dA1 GLY 73 HA3 -1.11 0.05 0.24 -0.51 4.01 2.68 3i8dA1 SER 74 H -0.10 0.04 0.10 -0.55 8.46 7.96 3i8dA1 SER 74 HA -0.11 0.40 0.78 -0.75 4.49 4.81 3i8dA1 SER 74 HB2 -0.04 0.21 -0.19 -0.04 3.95 3.89 3i8dA1 SER 74 HB3 -0.06 -0.14 -0.22 -0.04 3.93 3.48 3i8dA1 GLN 75 H -0.04 -0.02 0.08 -0.55 8.47 7.95 3i8dA1 GLN 75 HA -0.02 0.00 0.33 -0.75 4.36 3.92 3i8dA1 GLN 75 HB2 -0.02 0.13 0.63 -0.04 2.15 2.84 3i8dA1 GLN 75 HB3 -0.01 0.00 0.19 -0.04 2.02 2.16 3i8dA1 GLN 75 HG2 -0.04 -0.03 -0.31 -0.04 2.40 1.98 3i8dA1 GLN 75 HG3 -0.02 0.05 0.03 -0.04 2.39 2.41 3i8dA1 GLN 75 HE21 -0.00 0.04 0.07 -0.04 6.97 7.04 3i8dA1 GLN 75 HE22 -0.02 0.00 0.20 -0.04 7.69 7.84 3i8dA1 GLY 76 H -0.02 0.15 0.10 -0.55 8.43 8.12 3i8dA1 GLY 76 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 3i8dA1 GLY 76 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 3i8dA1 ASN 77 H -0.00 0.18 0.06 -0.55 8.53 8.22 3i8dA1 ASN 77 HA -0.01 0.02 0.62 -0.75 4.76 4.64 3i8dA1 ASN 77 HB2 -0.01 0.11 -0.12 -0.04 2.88 2.82 3i8dA1 ASN 77 HB3 -0.00 0.04 0.21 -0.04 2.79 2.99 3i8dA1 ASN 77 HD21 -0.00 -0.11 0.04 -0.04 7.03 6.91 3i8dA1 ASN 77 HD22 -0.00 0.11 0.06 -0.04 7.74 7.86 3i8dA1 PRO 78 HA -0.00 0.10 0.50 -0.51 4.44 4.53 3i8dA1 PRO 78 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 3i8dA1 PRO 78 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 3i8dA1 PRO 78 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 3i8dA1 PRO 78 HG3 0.03 -0.07 0.02 -0.04 2.03 1.97 3i8dA1 PRO 78 HD2 0.02 0.08 0.23 -0.04 3.68 3.96 3i8dA1 PRO 78 HD3 0.02 0.17 0.53 -0.04 3.65 4.33 3i8dA1 GLY 79 H -0.01 0.44 0.31 -0.55 8.43 8.63 3i8dA1 GLY 79 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 3i8dA1 GLY 79 HA3 -0.01 0.10 0.44 -0.51 4.01 4.03 3i8dA1 ILE 80 H -0.02 0.05 0.21 -0.55 8.25 7.94 3i8dA1 ILE 80 HA -0.02 0.24 0.49 -0.75 4.18 4.14 3i8dA1 ILE 80 HB -0.03 -0.01 0.14 -0.04 1.89 1.95 3i8dA1 ILE 80 HG12 -0.01 0.00 0.06 -0.04 1.49 1.49 3i8dA1 ILE 80 HG13 -0.01 -0.03 0.18 -0.04 1.21 1.30 3i8dA1 ILE 80 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.63 3i8dA1 ILE 80 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.84 3i8dA1 VAL 81 H -0.03 0.47 0.33 -0.55 8.24 8.46 3i8dA1 VAL 81 HA -0.08 0.40 1.08 -0.75 4.13 4.77 3i8dA1 VAL 81 HB -0.00 -0.01 -0.02 -0.04 2.12 2.04 3i8dA1 VAL 81 HG13 -0.03 0.02 -0.45 -0.04 0.97 0.47 3i8dA1 VAL 81 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 3i8dA1 GLU 82 H -0.16 0.61 0.41 -0.55 8.60 8.91 3i8dA1 GLU 82 HA -0.09 0.20 0.56 -0.75 4.29 4.21 3i8dA1 GLU 82 HB2 -0.12 0.24 0.16 -0.04 2.09 2.33 3i8dA1 GLU 82 HB3 -0.12 -0.04 -0.14 -0.04 1.99 1.65 3i8dA1 GLU 82 HG2 -0.38 0.02 -0.04 -0.04 2.34 1.90 3i8dA1 GLU 82 HG3 -0.69 -0.05 -0.15 -0.04 2.34 1.41 3i8dA1 TYR 83 H -0.24 0.43 0.32 -0.55 8.29 8.25 3i8dA1 TYR 83 HA 0.16 0.11 0.54 -0.75 4.56 4.62 3i8dA1 TYR 83 HB2 0.06 0.10 0.19 -0.04 3.06 3.37 3i8dA1 TYR 83 HB3 0.03 -0.02 -0.05 -0.04 2.98 2.89 3i8dA1 TYR 83 HD2 0.07 -0.00 -0.27 -0.04 7.15 6.91 3i8dA1 TYR 83 HE2 0.01 0.01 -0.17 -0.04 6.85 6.66 3i8dA1 LYS 84 H 0.23 0.55 0.39 -0.55 8.42 9.03 3i8dA1 LYS 84 HA -0.14 0.09 0.54 -0.75 4.32 4.06 3i8dA1 LYS 84 HB2 -0.28 0.12 0.18 -0.04 1.87 1.85 3i8dA1 LYS 84 HB3 -0.08 0.01 0.02 -0.04 1.79 1.70 3i8dA1 LYS 84 HG2 -0.15 -0.09 -0.09 -0.04 1.46 1.08 3i8dA1 LYS 84 HG3 -0.27 0.01 -0.31 -0.04 1.46 0.85 3i8dA1 LYS 84 HD2 -0.32 0.04 -0.13 -0.04 1.69 1.24 3i8dA1 LYS 84 HD3 -0.37 -0.03 -0.13 -0.04 1.68 1.11 3i8dA1 LYS 84 HE2 -1.58 -0.15 -0.18 -0.04 2.99 1.03 3i8dA1 LYS 84 HE3 -0.51 0.04 -0.17 -0.04 2.99 2.31 3i8dA1 GLY 85 H -0.97 0.61 0.34 -0.55 8.43 7.86 3i8dA1 GLY 85 HA2 -0.49 0.25 0.96 -0.51 4.01 4.21 3i8dA1 GLY 85 HA3 -1.65 -0.00 0.28 -0.51 4.01 2.13 3i8dA1 VAL 86 H -0.28 0.69 0.34 -0.55 8.24 8.43 3i8dA1 VAL 86 HA -0.25 0.17 1.10 -0.75 4.13 4.40 3i8dA1 VAL 86 HB -0.16 0.08 -0.22 -0.04 2.12 1.78 3i8dA1 VAL 86 HG13 -0.25 -0.04 -0.28 -0.04 0.97 0.36 3i8dA1 VAL 86 HG23 -0.19 -0.01 -0.26 -0.04 0.95 0.45 3i8dA1 ASP 87 H -0.10 0.69 0.17 -0.55 8.40 8.62 3i8dA1 ASP 87 HA -0.01 0.21 0.77 -0.75 4.63 4.85 3i8dA1 ASP 87 HB2 -0.01 0.12 0.16 -0.04 2.71 2.94 3i8dA1 ASP 87 HB3 -0.02 -0.23 0.20 -0.04 2.70 2.60 3i8dA1 THR 88 H 0.04 0.61 0.30 -0.55 8.28 8.69 3i8dA1 THR 88 HA -0.04 0.01 0.36 -0.75 4.39 3.98 3i8dA1 THR 88 HB 0.18 0.22 0.17 -0.04 4.32 4.84 3i8dA1 THR 88 HG23 0.10 -0.01 -0.10 -0.04 1.22 1.17 3i8dA1 LYS 89 H 0.12 0.06 -0.09 -0.55 8.42 7.96 3i8dA1 LYS 89 HA 0.09 0.15 0.56 -0.75 4.32 4.36 3i8dA1 LYS 89 HB2 0.18 0.08 0.04 -0.04 1.87 2.12 3i8dA1 LYS 89 HB3 0.07 -0.09 0.12 -0.04 1.79 1.85 3i8dA1 LYS 89 HG2 -0.04 0.03 -0.22 -0.04 1.46 1.19 3i8dA1 LYS 89 HG3 -0.10 0.01 -0.02 -0.04 1.46 1.31 3i8dA1 LYS 89 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 3i8dA1 LYS 89 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.57 3i8dA1 LYS 89 HE2 0.05 -0.01 -0.07 -0.04 2.99 2.92 3i8dA1 LYS 89 HE3 0.11 0.01 -0.12 -0.04 2.99 2.95 3i8dA1 THR 90 H 0.01 -0.00 -0.02 -0.55 8.28 7.72 3i8dA1 THR 90 HA -0.03 0.20 0.45 -0.75 4.39 4.25 3i8dA1 THR 90 HB -0.02 0.05 0.10 -0.04 4.32 4.41 3i8dA1 THR 90 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 3i8dA1 GLY 91 H -0.04 0.44 -0.14 -0.55 8.43 8.14 3i8dA1 GLY 91 HA2 -0.09 0.10 0.18 -0.51 4.01 3.69 3i8dA1 GLY 91 HA3 -0.07 0.07 0.27 -0.51 4.01 3.77 3i8dA1 GLU 92 H -0.05 -0.10 -0.78 -0.55 8.60 7.13 3i8dA1 GLU 92 HA -0.06 0.06 0.42 -0.75 4.29 3.96 3i8dA1 GLU 92 HB2 -0.03 0.05 0.03 -0.04 2.09 2.10 3i8dA1 GLU 92 HB3 -0.03 -0.14 0.06 -0.04 1.99 1.84 3i8dA1 GLU 92 HG2 -0.03 0.07 -0.42 -0.04 2.34 1.91 3i8dA1 GLU 92 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 3i8dA1 VAL 93 H -0.08 0.13 0.19 -0.55 8.24 7.92 3i8dA1 VAL 93 HA -0.20 0.14 0.79 -0.75 4.13 4.10 3i8dA1 VAL 93 HB -0.09 -0.03 0.14 -0.04 2.12 2.10 3i8dA1 VAL 93 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.59 3i8dA1 VAL 93 HG23 -0.13 0.01 0.04 -0.04 0.95 0.82 3i8dA1 LEU 94 H -0.33 0.70 0.45 -0.55 8.37 8.64 3i8dA1 LEU 94 HA -0.05 0.11 0.55 -0.75 4.35 4.21 3i8dA1 LEU 94 HB2 -0.45 0.04 -0.07 -0.04 1.64 1.13 3i8dA1 LEU 94 HB3 -0.52 0.00 -0.09 -0.04 1.64 0.99 3i8dA1 LEU 94 HG 0.00 0.02 -0.09 -0.04 1.64 1.53 3i8dA1 LEU 94 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.73 3i8dA1 LEU 94 HD23 -0.09 -0.00 -0.18 -0.04 0.89 0.58 3i8dA1 PHE 95 H -0.57 0.37 0.30 -0.55 8.34 7.89 3i8dA1 PHE 95 HA -0.10 0.14 0.32 -0.75 4.62 4.23 3i8dA1 PHE 95 HB2 -0.22 -0.01 0.07 -0.04 3.15 2.95 3i8dA1 PHE 95 HB3 -0.14 0.19 0.07 -0.04 3.06 3.14 3i8dA1 PHE 95 HD2 -0.74 0.04 -0.35 -0.04 7.28 6.19 3i8dA1 PHE 95 HE2 -0.25 0.01 -0.17 -0.04 7.38 6.93 3i8dA1 PHE 95 HZ -0.19 0.06 -0.14 -0.04 7.32 7.01 3i8dA1 GLU 96 H 0.06 0.37 0.19 -0.55 8.60 8.68 3i8dA1 GLU 96 HA -0.13 0.15 0.87 -0.75 4.29 4.42 3i8dA1 GLU 96 HB2 -0.10 0.01 -0.23 -0.04 2.09 1.72 3i8dA1 GLU 96 HB3 -0.06 -0.03 -0.10 -0.04 1.99 1.77 3i8dA1 GLU 96 HG2 -0.06 0.03 -0.16 -0.04 2.34 2.11 3i8dA1 GLU 96 HG3 -0.05 0.17 0.19 -0.04 2.34 2.61 3i8dA1 ARG 97 H -0.37 0.69 0.37 -0.55 8.46 8.60 3i8dA1 ARG 97 HA -0.18 0.13 0.90 -0.75 4.34 4.44 3i8dA1 ARG 97 HB2 -0.93 -0.00 -0.04 -0.04 1.90 0.89 3i8dA1 ARG 97 HB3 -1.33 -0.13 0.16 -0.04 1.80 0.45 3i8dA1 ARG 97 HG2 -0.18 -0.08 -0.06 -0.04 1.67 1.30 3i8dA1 ARG 97 HG3 -0.21 0.29 -0.19 -0.04 1.67 1.52 3i8dA1 ARG 97 HD2 -0.10 -0.03 0.14 -0.04 3.22 3.18 3i8dA1 ARG 97 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.13 3i8dA1 GLU 98 H -0.08 0.12 0.14 -0.55 8.60 8.24 3i8dA1 GLU 98 HA -0.06 0.08 0.46 -0.75 4.29 4.01 3i8dA1 GLU 98 HB2 -0.03 0.03 0.12 -0.04 2.09 2.17 3i8dA1 GLU 98 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.98 3i8dA1 GLU 98 HG2 -0.03 -0.06 0.06 -0.04 2.34 2.27 3i8dA1 GLU 98 HG3 -0.03 0.14 -0.18 -0.04 2.34 2.23 3i8dA1 PRO 99 HA -0.06 0.18 0.25 -0.51 4.44 4.30 3i8dA1 PRO 99 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.21 3i8dA1 PRO 99 HB3 -0.04 0.02 -0.04 -0.04 2.02 1.91 3i8dA1 PRO 99 HG2 -0.03 0.02 0.05 -0.04 2.03 2.03 3i8dA1 PRO 99 HG3 -0.05 0.03 0.02 -0.04 2.03 2.00 3i8dA1 PRO 99 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 3i8dA1 PRO 99 HD3 -0.04 0.13 0.20 -0.04 3.65 3.90 3i8dA1 ILE 100 H -0.03 0.77 0.41 -0.55 8.25 8.85 3i8dA1 ILE 100 HA -0.00 0.15 0.80 -0.75 4.18 4.37 3i8dA1 ILE 100 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 3i8dA1 ILE 100 HG12 0.02 -0.01 0.00 -0.04 1.49 1.46 3i8dA1 ILE 100 HG13 -0.01 0.23 -0.07 -0.04 1.21 1.33 3i8dA1 ILE 100 HG23 0.01 -0.05 -0.09 -0.04 0.93 0.77 3i8dA1 ILE 100 HD13 0.08 -0.04 -0.06 -0.04 0.88 0.82 3i8dA1 PRO 101 HA -0.01 0.04 0.11 -0.51 4.44 4.08 3i8dA1 PRO 101 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 3i8dA1 PRO 101 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 3i8dA1 PRO 101 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 3i8dA1 PRO 101 HG3 -0.00 0.07 0.04 -0.04 2.03 2.10 3i8dA1 PRO 101 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 3i8dA1 PRO 101 HD3 0.00 0.24 0.25 -0.04 3.65 4.10 3i8dA1 ILE 102 H 0.01 0.12 -0.09 -0.55 8.25 7.74 3i8dA1 ILE 102 HA -0.00 0.29 0.62 -0.75 4.18 4.34 3i8dA1 ILE 102 HB 0.03 0.06 0.09 -0.04 1.89 2.03 3i8dA1 ILE 102 HG12 0.02 -0.08 -0.41 -0.04 1.49 0.98 3i8dA1 ILE 102 HG13 0.03 -0.08 -0.11 -0.04 1.21 1.01 3i8dA1 ILE 102 HG23 0.02 -0.03 -0.18 -0.04 0.93 0.70 3i8dA1 ILE 102 HD13 0.01 0.06 -0.01 -0.04 0.88 0.90 3i8dA1 GLY 103 H -0.01 0.61 0.30 -0.55 8.43 8.78 3i8dA1 GLY 103 HA2 -0.07 0.05 0.36 -0.51 4.01 3.84 3i8dA1 GLY 103 HA3 -0.04 0.05 0.43 -0.51 4.01 3.94 3i8dA1 THR 104 H -0.06 0.11 0.17 -0.55 8.28 7.96 3i8dA1 THR 104 HA -0.01 0.28 0.81 -0.75 4.39 4.72 3i8dA1 THR 104 HB 0.01 0.01 0.14 -0.04 4.32 4.44 3i8dA1 THR 104 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 3i8dA1 ASN 105 H -0.01 0.25 0.10 -0.55 8.53 8.33 3i8dA1 ASN 105 HA -0.02 0.15 0.30 -0.75 4.76 4.43 3i8dA1 ASN 105 HB2 -0.04 0.02 -0.07 -0.04 2.88 2.75 3i8dA1 ASN 105 HB3 -0.03 0.13 0.07 -0.04 2.79 2.92 3i8dA1 ASN 105 HD21 -0.04 0.06 0.02 -0.04 7.03 7.03 3i8dA1 ASN 105 HD22 -0.04 0.06 0.01 -0.04 7.74 7.73 3i8dA1 ASN 106 H -0.04 0.10 -0.17 -0.55 8.53 7.89 3i8dA1 ASN 106 HA -0.19 0.06 0.34 -0.75 4.76 4.22 3i8dA1 ASN 106 HB2 -0.04 -0.02 0.04 -0.04 2.88 2.81 3i8dA1 ASN 106 HB3 -0.92 0.08 -0.10 -0.04 2.79 1.80 3i8dA1 ASN 106 HD21 -0.14 0.07 -0.00 -0.04 7.03 6.92 3i8dA1 ASN 106 HD22 -0.08 0.04 -0.01 -0.04 7.74 7.65 3i8dA1 MET 107 H 0.08 0.01 -0.21 -0.55 8.47 7.81 3i8dA1 MET 107 HA 0.25 0.10 0.42 -0.75 4.52 4.53 3i8dA1 MET 107 HB2 -0.06 -0.14 0.13 -0.04 2.15 2.03 3i8dA1 MET 107 HB3 -0.13 0.12 -0.02 -0.04 2.03 1.96 3i8dA1 MET 107 HG2 -0.33 0.10 -0.01 -0.04 2.63 2.35 3i8dA1 MET 107 HG3 0.01 -0.12 0.00 -0.04 2.56 2.41 3i8dA1 MET 107 HE3 -1.88 0.06 -0.10 -0.04 2.10 0.13 3i8dA1 GLY 108 H 0.03 0.57 -0.19 -0.55 8.43 8.28 3i8dA1 GLY 108 HA2 0.09 0.05 0.37 -0.51 4.01 4.02 3i8dA1 GLY 108 HA3 0.07 0.10 0.24 -0.51 4.01 3.91 3i8dA1 GLU 109 H 0.01 0.48 -0.17 -0.55 8.60 8.37 3i8dA1 GLU 109 HA -0.04 0.06 0.28 -0.75 4.29 3.83 3i8dA1 GLU 109 HB2 -0.02 0.05 0.09 -0.04 2.09 2.16 3i8dA1 GLU 109 HB3 -0.05 -0.01 0.09 -0.04 1.99 1.99 3i8dA1 GLU 109 HG2 -0.03 -0.12 0.01 -0.04 2.34 2.16 3i8dA1 GLU 109 HG3 -0.03 0.01 -0.10 -0.04 2.34 2.19 3i8dA1 PHE 110 H 0.20 0.52 -0.16 -0.55 8.34 8.34 3i8dA1 PHE 110 HA 0.04 0.05 0.49 -0.75 4.62 4.44 3i8dA1 PHE 110 HB2 0.38 -0.04 0.09 -0.04 3.15 3.54 3i8dA1 PHE 110 HB3 0.17 0.08 0.19 -0.04 3.06 3.47 3i8dA1 PHE 110 HD2 0.19 0.01 -0.09 -0.04 7.28 7.35 3i8dA1 PHE 110 HE2 0.13 0.12 -0.32 -0.04 7.38 7.26 3i8dA1 PHE 110 HZ 0.10 0.10 -0.25 -0.04 7.32 7.23 3i8dA1 LEU 111 H 0.08 0.53 -0.18 -0.55 8.37 8.26 3i8dA1 LEU 111 HA -0.24 0.04 0.31 -0.75 4.35 3.70 3i8dA1 LEU 111 HB2 -0.19 0.13 0.07 -0.04 1.64 1.61 3i8dA1 LEU 111 HB3 -0.12 -0.03 -0.08 -0.04 1.64 1.38 3i8dA1 LEU 111 HG 0.15 0.19 0.05 -0.04 1.64 1.99 3i8dA1 LEU 111 HD13 0.13 -0.02 -0.07 -0.04 0.93 0.94 3i8dA1 LEU 111 HD23 0.10 -0.02 -0.24 -0.04 0.89 0.69 3i8dA1 ALA 112 H -0.44 0.43 -0.31 -0.55 8.40 7.53 3i8dA1 ALA 112 HA -0.99 0.01 0.29 -0.75 4.34 2.89 3i8dA1 ALA 112 HB3 -0.20 0.03 -0.01 -0.04 1.41 1.19 3i8dA1 ILE 113 H -0.19 0.56 -0.14 -0.55 8.25 7.93 3i8dA1 ILE 113 HA -0.09 0.02 0.37 -0.75 4.18 3.73 3i8dA1 ILE 113 HB -0.16 0.10 0.05 -0.04 1.89 1.85 3i8dA1 ILE 113 HG12 -0.03 -0.02 -0.09 -0.04 1.49 1.31 3i8dA1 ILE 113 HG13 -0.06 0.13 0.01 -0.04 1.21 1.26 3i8dA1 ILE 113 HG23 -0.09 0.00 -0.17 -0.04 0.93 0.63 3i8dA1 ILE 113 HD13 0.01 -0.03 -0.23 -0.04 0.88 0.59 3i8dA1 VAL 114 H -0.39 0.50 -0.16 -0.55 8.24 7.65 3i8dA1 VAL 114 HA -0.36 0.06 0.40 -0.75 4.13 3.48 3i8dA1 VAL 114 HB -0.40 0.02 0.07 -0.04 2.12 1.77 3i8dA1 VAL 114 HG13 -0.33 0.00 -0.05 -0.04 0.97 0.55 3i8dA1 VAL 114 HG23 -0.60 0.04 -0.03 -0.04 0.95 0.33 3i8dA1 HIS 115 H -0.27 0.78 -0.12 -0.55 8.41 8.26 3i8dA1 HIS 115 HA -0.46 0.00 0.47 -0.75 4.63 3.89 3i8dA1 HIS 115 HB2 -0.23 0.07 0.06 -0.04 3.26 3.12 3i8dA1 HIS 115 HB3 -0.32 0.08 0.04 -0.04 3.20 2.96 3i8dA1 HIS 115 HD2 -0.92 -0.05 -0.14 -0.04 6.97 5.82 3i8dA1 HIS 115 HE1 -0.02 0.01 -0.08 -0.04 7.75 7.62 3i8dA1 GLY 116 H -0.14 0.49 -0.35 -0.55 8.43 7.89 3i8dA1 GLY 116 HA2 -0.03 -0.03 0.32 -0.51 4.01 3.76 3i8dA1 GLY 116 HA3 0.06 0.05 0.25 -0.51 4.01 3.86 3i8dA1 LEU 117 H -0.24 0.51 -0.18 -0.55 8.37 7.91 3i8dA1 LEU 117 HA -0.11 0.01 0.45 -0.75 4.35 3.94 3i8dA1 LEU 117 HB2 -0.47 0.14 0.19 -0.04 1.64 1.45 3i8dA1 LEU 117 HB3 -0.29 -0.01 -0.02 -0.04 1.64 1.28 3i8dA1 LEU 117 HG -0.28 0.14 0.01 -0.04 1.64 1.46 3i8dA1 LEU 117 HD13 -0.61 -0.01 -0.07 -0.04 0.93 0.19 3i8dA1 LEU 117 HD23 -0.37 -0.02 -0.06 -0.04 0.89 0.41 3i8dA1 ARG 118 H -0.56 0.57 -0.15 -0.55 8.46 7.76 3i8dA1 ARG 118 HA -0.42 0.04 0.33 -0.75 4.34 3.53 3i8dA1 ARG 118 HB2 -0.57 0.07 0.15 -0.04 1.90 1.51 3i8dA1 ARG 118 HB3 -0.52 -0.05 0.03 -0.04 1.80 1.23 3i8dA1 ARG 118 HG2 -2.36 -0.01 -0.01 -0.04 1.67 -0.75 3i8dA1 ARG 118 HG3 -1.61 0.17 0.06 -0.04 1.67 0.24 3i8dA1 ARG 118 HD2 -1.26 -0.02 -0.08 -0.04 3.22 1.82 3i8dA1 ARG 118 HD3 -0.76 -0.04 -0.06 -0.04 3.22 2.32 3i8dA1 TYR 119 H -0.10 0.60 -0.21 -0.55 8.29 8.03 3i8dA1 TYR 119 HA -0.10 -0.00 0.30 -0.75 4.56 4.01 3i8dA1 TYR 119 HB2 -0.23 -0.01 0.04 -0.04 3.06 2.82 3i8dA1 TYR 119 HB3 -0.10 0.11 0.14 -0.04 2.98 3.09 3i8dA1 TYR 119 HD2 0.07 0.02 -0.14 -0.04 7.15 7.07 3i8dA1 TYR 119 HE2 0.10 0.02 -0.06 -0.04 6.85 6.87 3i8dA1 LEU 120 H 0.12 0.58 -0.13 -0.55 8.37 8.39 3i8dA1 LEU 120 HA 0.01 -0.00 0.40 -0.75 4.35 4.00 3i8dA1 LEU 120 HB2 0.08 0.10 0.16 -0.04 1.64 1.94 3i8dA1 LEU 120 HB3 0.08 0.05 -0.01 -0.04 1.64 1.73 3i8dA1 LEU 120 HG 0.30 0.07 0.02 -0.04 1.64 1.99 3i8dA1 LEU 120 HD13 0.09 0.03 -0.16 -0.04 0.93 0.85 3i8dA1 LEU 120 HD23 0.23 -0.05 -0.09 -0.04 0.89 0.94 3i8dA1 LYS 121 H 0.03 0.72 0.00 -0.55 8.42 8.61 3i8dA1 LYS 121 HA 0.08 -0.01 0.51 -0.75 4.32 4.14 3i8dA1 LYS 121 HB2 0.20 -0.02 0.15 -0.04 1.87 2.16 3i8dA1 LYS 121 HB3 0.11 0.12 0.15 -0.04 1.79 2.12 3i8dA1 LYS 121 HG2 0.14 -0.00 -0.25 -0.04 1.46 1.31 3i8dA1 LYS 121 HG3 0.14 -0.07 0.06 -0.04 1.46 1.55 3i8dA1 LYS 121 HD2 0.56 0.00 -0.01 -0.04 1.69 2.19 3i8dA1 LYS 121 HD3 0.30 -0.04 0.00 -0.04 1.68 1.90 3i8dA1 LYS 121 HE2 0.24 -0.14 0.11 -0.04 2.99 3.16 3i8dA1 LYS 121 HE3 0.31 0.32 0.17 -0.04 2.99 3.74 3i8dA1 GLU 122 H -0.05 0.51 -0.31 -0.55 8.60 8.20 3i8dA1 GLU 122 HA -0.01 -0.00 0.39 -0.75 4.29 3.92 3i8dA1 GLU 122 HB2 -0.15 0.20 0.14 -0.04 2.09 2.24 3i8dA1 GLU 122 HB3 -0.10 -0.07 -0.08 -0.04 1.99 1.69 3i8dA1 GLU 122 HG2 -0.03 -0.08 0.04 -0.04 2.34 2.23 3i8dA1 GLU 122 HG3 -0.05 0.08 0.06 -0.04 2.34 2.39 3i8dA1 ARG 123 H -0.11 0.32 -0.38 -0.55 8.46 7.74 3i8dA1 ARG 123 HA -0.09 0.07 0.55 -0.75 4.34 4.12 3i8dA1 ARG 123 HB2 -0.24 0.15 0.19 -0.04 1.90 1.97 3i8dA1 ARG 123 HB3 -0.09 -0.10 0.08 -0.04 1.80 1.65 3i8dA1 ARG 123 HG2 -0.13 -0.07 0.05 -0.04 1.67 1.48 3i8dA1 ARG 123 HG3 -0.21 0.00 -0.02 -0.04 1.67 1.40 3i8dA1 ARG 123 HD2 -1.07 0.19 -0.02 -0.04 3.22 2.27 3i8dA1 ARG 123 HD3 -0.37 -0.09 -0.02 -0.04 3.22 2.70 3i8dA1 ASN 124 H -0.01 0.38 -0.62 -0.55 8.53 7.74 3i8dA1 ASN 124 HA 0.03 0.06 0.29 -0.75 4.76 4.38 3i8dA1 ASN 124 HB2 0.00 0.10 0.10 -0.04 2.88 3.04 3i8dA1 ASN 124 HB3 0.02 -0.09 0.20 -0.04 2.79 2.88 3i8dA1 ASN 124 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 3i8dA1 ASN 124 HD22 0.00 -0.00 -0.14 -0.04 7.74 7.55 3i8dA1 SER 125 H 0.02 0.62 -0.08 -0.55 8.46 8.46 3i8dA1 SER 125 HA 0.03 0.10 0.60 -0.75 4.49 4.47 3i8dA1 SER 125 HB2 0.03 0.06 -0.02 -0.04 3.95 3.98 3i8dA1 SER 125 HB3 0.05 -0.01 0.06 -0.04 3.93 3.99 3i8dA1 ARG 126 H 0.04 0.12 0.14 -0.55 8.46 8.22 3i8dA1 ARG 126 HA 0.05 0.17 0.56 -0.75 4.34 4.37 3i8dA1 ARG 126 HB2 0.03 -0.03 0.08 -0.04 1.90 1.94 3i8dA1 ARG 126 HB3 0.03 0.01 0.10 -0.04 1.80 1.90 3i8dA1 ARG 126 HG2 0.04 0.05 -0.37 -0.04 1.67 1.35 3i8dA1 ARG 126 HG3 0.03 0.05 0.01 -0.04 1.67 1.72 3i8dA1 ARG 126 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.17 3i8dA1 ARG 126 HD3 0.03 0.01 -0.02 -0.04 3.22 3.19 3i8dA1 LYS 127 H 0.06 -0.05 -0.27 -0.55 8.42 7.60 3i8dA1 LYS 127 HA 0.04 0.16 0.44 -0.75 4.32 4.21 3i8dA1 LYS 127 HB2 0.08 -0.06 -0.01 -0.04 1.87 1.84 3i8dA1 LYS 127 HB3 0.06 0.04 0.02 -0.04 1.79 1.87 3i8dA1 LYS 127 HG2 0.06 0.16 -0.09 -0.04 1.46 1.55 3i8dA1 LYS 127 HG3 0.06 -0.11 -0.02 -0.04 1.46 1.35 3i8dA1 LYS 127 HD2 0.09 -0.00 -0.11 -0.04 1.69 1.63 3i8dA1 LYS 127 HD3 0.08 -0.03 -0.29 -0.04 1.68 1.40 3i8dA1 LYS 127 HE2 0.07 -0.10 -0.09 -0.04 2.99 2.84 3i8dA1 LYS 127 HE3 0.06 0.01 -0.05 -0.04 2.99 2.98 3i8dA1 PRO 128 HA -0.01 0.21 0.88 -0.51 4.44 5.01 3i8dA1 PRO 128 HB2 -0.24 0.00 -0.05 -0.04 2.28 1.95 3i8dA1 PRO 128 HB3 -0.08 0.02 0.17 -0.04 2.02 2.08 3i8dA1 PRO 128 HG2 -0.11 -0.05 0.03 -0.04 2.03 1.86 3i8dA1 PRO 128 HG3 -0.07 0.00 0.09 -0.04 2.03 2.01 3i8dA1 PRO 128 HD2 0.02 0.21 0.40 -0.04 3.68 4.27 3i8dA1 PRO 128 HD3 0.01 0.16 0.25 -0.04 3.65 4.03 3i8dA1 ILE 129 H -0.05 0.67 0.34 -0.55 8.25 8.65 3i8dA1 ILE 129 HA -0.00 0.24 1.02 -0.75 4.18 4.69 3i8dA1 ILE 129 HB -0.02 0.01 0.12 -0.04 1.89 1.97 3i8dA1 ILE 129 HG12 0.03 -0.04 -0.09 -0.04 1.49 1.35 3i8dA1 ILE 129 HG13 0.02 0.05 -0.26 -0.04 1.21 0.98 3i8dA1 ILE 129 HG23 0.01 -0.05 -0.22 -0.04 0.93 0.63 3i8dA1 ILE 129 HD13 -0.04 0.01 -0.23 -0.04 0.88 0.58 3i8dA1 TYR 130 H 0.13 0.83 0.47 -0.55 8.29 9.17 3i8dA1 TYR 130 HA 0.15 0.35 1.04 -0.75 4.56 5.35 3i8dA1 TYR 130 HB2 0.06 -0.03 0.09 -0.04 3.06 3.14 3i8dA1 TYR 130 HB3 0.32 -0.12 -0.10 -0.04 2.98 3.04 3i8dA1 TYR 130 HD2 0.25 -0.00 -0.34 -0.04 7.15 7.02 3i8dA1 TYR 130 HE2 0.11 0.20 -0.12 -0.04 6.85 7.00 3i8dA1 SER 131 H 0.28 0.65 0.38 -0.55 8.46 9.22 3i8dA1 SER 131 HA 0.07 0.26 0.86 -0.75 4.49 4.92 3i8dA1 SER 131 HB2 0.04 0.12 -0.10 -0.04 3.95 3.97 3i8dA1 SER 131 HB3 0.07 0.06 0.00 -0.04 3.93 4.02 3i8dA1 ASN 132 H 0.07 0.24 0.21 -0.55 8.53 8.50 3i8dA1 ASN 132 HA 0.19 0.27 0.88 -0.75 4.76 5.35 3i8dA1 ASN 132 HB2 0.13 0.02 0.25 -0.04 2.88 3.23 3i8dA1 ASN 132 HB3 0.21 0.01 0.13 -0.04 2.79 3.10 3i8dA1 ASN 132 HD21 0.01 0.03 0.07 -0.04 7.03 7.10 3i8dA1 ASN 132 HD22 0.04 -0.04 0.08 -0.04 7.74 7.78 3i8dA1 SER 133 H 0.03 0.13 -0.36 -0.55 8.46 7.72 3i8dA1 SER 133 HA -0.04 0.21 0.80 -0.75 4.49 4.71 3i8dA1 SER 133 HB2 -0.05 0.09 0.02 -0.04 3.95 3.97 3i8dA1 SER 133 HB3 -0.05 0.06 0.14 -0.04 3.93 4.04 3i8dA1 GLN 134 H -0.05 0.29 0.16 -0.55 8.47 8.33 3i8dA1 GLN 134 HA -0.02 0.13 0.39 -0.75 4.36 4.11 3i8dA1 GLN 134 HB2 -0.03 0.07 0.13 -0.04 2.15 2.28 3i8dA1 GLN 134 HB3 -0.06 -0.06 0.11 -0.04 2.02 1.96 3i8dA1 GLN 134 HG2 -0.03 0.04 -0.02 -0.04 2.40 2.35 3i8dA1 GLN 134 HG3 -0.03 -0.00 -0.15 -0.04 2.39 2.17 3i8dA1 GLN 134 HE21 -0.00 0.05 0.00 -0.04 6.97 6.98 3i8dA1 GLN 134 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 3i8dA1 THR 135 H -0.17 0.05 -0.16 -0.55 8.28 7.46 3i8dA1 THR 135 HA -0.30 0.16 0.43 -0.75 4.39 3.92 3i8dA1 THR 135 HB -0.42 -0.10 0.06 -0.04 4.32 3.81 3i8dA1 THR 135 HG23 -1.30 0.02 -0.18 -0.04 1.22 -0.29 3i8dA1 ALA 136 H -0.27 0.02 -0.20 -0.55 8.40 7.40 3i8dA1 ALA 136 HA -0.18 0.06 0.38 -0.75 4.34 3.84 3i8dA1 ALA 136 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.27 3i8dA1 ILE 137 H -0.04 0.45 -0.26 -0.55 8.25 7.84 3i8dA1 ILE 137 HA 0.07 0.06 0.22 -0.75 4.18 3.78 3i8dA1 ILE 137 HB 0.02 0.04 0.05 -0.04 1.89 1.96 3i8dA1 ILE 137 HG12 0.05 0.02 -0.15 -0.04 1.49 1.37 3i8dA1 ILE 137 HG13 0.02 -0.08 -0.03 -0.04 1.21 1.09 3i8dA1 ILE 137 HG23 0.06 0.01 -0.17 -0.04 0.93 0.80 3i8dA1 ILE 137 HD13 0.06 0.01 -0.25 -0.04 0.88 0.67 3i8dA1 LYS 138 H 0.00 0.44 -0.21 -0.55 8.42 8.10 3i8dA1 LYS 138 HA 0.12 0.05 0.39 -0.75 4.32 4.13 3i8dA1 LYS 138 HB2 0.04 0.05 0.16 -0.04 1.87 2.08 3i8dA1 LYS 138 HB3 0.06 0.04 0.20 -0.04 1.79 2.05 3i8dA1 LYS 138 HG2 0.21 0.01 -0.10 -0.04 1.46 1.54 3i8dA1 LYS 138 HG3 0.11 0.00 0.06 -0.04 1.46 1.59 3i8dA1 LYS 138 HD2 0.07 -0.02 0.00 -0.04 1.69 1.70 3i8dA1 LYS 138 HD3 0.14 -0.03 -0.01 -0.04 1.68 1.74 3i8dA1 LYS 138 HE2 0.08 0.02 -0.01 -0.04 2.99 3.05 3i8dA1 LYS 138 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 3i8dA1 TRP 139 H 0.22 0.47 -0.16 -0.55 7.97 7.96 3i8dA1 TRP 139 HA 0.07 0.14 0.31 -0.75 4.62 4.38 3i8dA1 TRP 139 HB2 0.22 0.06 0.12 -0.04 3.23 3.58 3i8dA1 TRP 139 HB3 -0.10 -0.08 -0.18 -0.04 3.23 2.83 3i8dA1 TRP 139 HD1 0.02 0.03 -0.04 -0.04 7.22 7.19 3i8dA1 TRP 139 HE1 -0.01 0.08 0.01 -0.04 10.20 10.24 3i8dA1 TRP 139 HE3 -0.30 0.09 -0.11 -0.04 7.59 7.23 3i8dA1 TRP 139 HZ2 -0.03 0.22 -0.28 -0.04 7.44 7.31 3i8dA1 TRP 139 HZ3 -0.18 -0.07 -0.45 -0.04 7.13 6.39 3i8dA1 TRP 139 HH2 -0.09 -0.11 -0.23 -0.04 7.19 6.72 3i8dA1 VAL 140 H 0.40 0.52 -0.21 -0.55 8.24 8.40 3i8dA1 VAL 140 HA 0.39 0.01 0.40 -0.75 4.13 4.17 3i8dA1 VAL 140 HB 0.14 0.08 0.11 -0.04 2.12 2.41 3i8dA1 VAL 140 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 3i8dA1 VAL 140 HG23 -0.05 -0.01 -0.02 -0.04 0.95 0.83 3i8dA1 LYS 141 H 0.20 0.56 -0.02 -0.55 8.42 8.62 3i8dA1 LYS 141 HA 0.18 0.05 0.48 -0.75 4.32 4.27 3i8dA1 LYS 141 HB2 0.13 0.04 0.04 -0.04 1.87 2.05 3i8dA1 LYS 141 HB3 0.11 -0.04 0.02 -0.04 1.79 1.84 3i8dA1 LYS 141 HG2 0.14 0.51 0.17 -0.04 1.46 2.23 3i8dA1 LYS 141 HG3 0.10 -0.12 -0.02 -0.04 1.46 1.38 3i8dA1 LYS 141 HD2 0.11 0.01 0.05 -0.04 1.69 1.82 3i8dA1 LYS 141 HD3 0.14 -0.02 0.03 -0.04 1.68 1.79 3i8dA1 LYS 141 HE2 0.07 -0.07 -0.03 -0.04 2.99 2.92 3i8dA1 LYS 141 HE3 0.07 -0.02 0.02 -0.04 2.99 3.02 3i8dA1 ASP 142 H 0.21 0.58 -0.12 -0.55 8.40 8.52 3i8dA1 ASP 142 HA 0.11 0.10 0.71 -0.75 4.63 4.80 3i8dA1 ASP 142 HB2 0.16 0.04 0.10 -0.04 2.71 2.97 3i8dA1 ASP 142 HB3 0.08 -0.06 0.10 -0.04 2.70 2.78 3i8dA1 LYS 143 H 0.22 0.33 -0.52 -0.55 8.42 7.90 3i8dA1 LYS 143 HA 0.26 0.02 0.31 -0.75 4.32 4.15 3i8dA1 LYS 143 HB2 0.10 0.11 0.11 -0.04 1.87 2.14 3i8dA1 LYS 143 HB3 0.14 -0.06 0.16 -0.04 1.79 2.00 3i8dA1 LYS 143 HG2 0.19 0.05 0.01 -0.04 1.46 1.67 3i8dA1 LYS 143 HG3 0.13 0.07 -0.33 -0.04 1.46 1.29 3i8dA1 LYS 143 HD2 0.07 -0.08 -0.06 -0.04 1.69 1.58 3i8dA1 LYS 143 HD3 0.10 0.12 -0.26 -0.04 1.68 1.60 3i8dA1 LYS 143 HE2 0.08 0.02 0.01 -0.04 2.99 3.06 3i8dA1 LYS 143 HE3 0.06 0.00 -0.03 -0.04 2.99 2.98 3i8dA1 LYS 144 H 0.14 0.46 -0.21 -0.55 8.42 8.26 3i8dA1 LYS 144 HA -0.07 0.06 0.67 -0.75 4.32 4.23 3i8dA1 LYS 144 HB2 -0.02 0.22 -0.33 -0.04 1.87 1.70 3i8dA1 LYS 144 HB3 -0.07 -0.07 -0.10 -0.04 1.79 1.50 3i8dA1 LYS 144 HG2 -0.12 -0.05 -0.18 -0.04 1.46 1.07 3i8dA1 LYS 144 HG3 -0.23 -0.07 -0.37 -0.04 1.46 0.74 3i8dA1 LYS 144 HD2 -0.04 0.11 0.07 -0.04 1.69 1.79 3i8dA1 LYS 144 HD3 -0.04 0.03 -0.04 -0.04 1.68 1.59 3i8dA1 LYS 144 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3i8dA1 LYS 144 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.87 3i8dA1 ALA 145 H -0.44 0.21 0.02 -0.55 8.40 7.64 3i8dA1 ALA 145 HA -1.84 0.08 0.64 -0.75 4.34 2.47 3i8dA1 ALA 145 HB3 -1.28 -0.00 0.03 -0.04 1.41 0.12 3i8dA1 LYS 146 H -2.87 0.21 0.07 -0.55 8.42 5.27 3i8dA1 LYS 146 HA -0.39 0.19 0.29 -0.75 4.32 3.66 3i8dA1 LYS 146 HB2 -0.36 0.10 0.03 -0.04 1.87 1.60 3i8dA1 LYS 146 HB3 0.01 -0.07 0.17 -0.04 1.79 1.86 3i8dA1 LYS 146 HG2 -0.03 -0.00 -0.04 -0.04 1.46 1.35 3i8dA1 LYS 146 HG3 -0.09 0.05 -0.05 -0.04 1.46 1.33 3i8dA1 LYS 146 HD2 0.13 -0.06 0.02 -0.04 1.69 1.74 3i8dA1 LYS 146 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 3i8dA1 LYS 146 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 3i8dA1 LYS 146 HE3 0.06 0.02 -0.02 -0.04 2.99 3.01 3i8dA1 SER 147 H -0.42 0.55 -0.14 -0.55 8.46 7.90 3i8dA1 SER 147 HA 0.20 0.00 0.48 -0.75 4.49 4.42 3i8dA1 SER 147 HB2 -0.18 -0.07 -0.06 -0.04 3.95 3.60 3i8dA1 SER 147 HB3 -0.19 0.17 0.02 -0.04 3.93 3.90 3i8dA1 THR 148 H 0.16 0.07 0.14 -0.55 8.28 8.10 3i8dA1 THR 148 HA 0.12 0.22 0.58 -0.75 4.39 4.56 3i8dA1 THR 148 HB 0.08 0.03 0.11 -0.04 4.32 4.50 3i8dA1 THR 148 HG23 0.09 0.02 0.01 -0.04 1.22 1.31 3i8dA1 LEU 149 H 0.21 -0.07 -0.29 -0.55 8.37 7.67 3i8dA1 LEU 149 HA 0.15 0.00 0.19 -0.75 4.35 3.94 3i8dA1 LEU 149 HB2 0.03 -0.14 0.01 -0.04 1.64 1.51 3i8dA1 LEU 149 HB3 0.09 0.02 0.00 -0.04 1.64 1.70 3i8dA1 LEU 149 HG 0.24 0.29 -0.17 -0.04 1.64 1.96 3i8dA1 LEU 149 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 3i8dA1 LEU 149 HD23 -0.14 -0.04 -0.12 -0.04 0.89 0.55 3i8dA1 VAL 150 H 0.14 0.04 0.16 -0.55 8.24 8.04 3i8dA1 VAL 150 HA 0.08 0.10 0.45 -0.75 4.13 4.01 3i8dA1 VAL 150 HB 0.07 0.06 0.11 -0.04 2.12 2.31 3i8dA1 VAL 150 HG13 0.09 -0.04 -0.07 -0.04 0.97 0.91 3i8dA1 VAL 150 HG23 0.03 0.01 -0.17 -0.04 0.95 0.77 3i8dA1 ARG 151 H -0.08 0.18 0.11 -0.55 8.46 8.12 3i8dA1 ARG 151 HA 0.01 0.10 0.76 -0.75 4.34 4.46 3i8dA1 ARG 151 HB2 -0.26 -0.00 0.18 -0.04 1.90 1.78 3i8dA1 ARG 151 HB3 -0.27 0.01 0.02 -0.04 1.80 1.53 3i8dA1 ARG 151 HG2 -1.76 0.00 -0.03 -0.04 1.67 -0.17 3i8dA1 ARG 151 HG3 -0.94 0.07 -0.04 -0.04 1.67 0.72 3i8dA1 ARG 151 HD2 -0.50 -0.00 0.01 -0.04 3.22 2.68 3i8dA1 ARG 151 HD3 -0.54 -0.01 -0.02 -0.04 3.22 2.61 3i8dA1 ASN 152 H 0.11 0.14 -0.04 -0.55 8.53 8.20 3i8dA1 ASN 152 HA 0.01 0.26 0.49 -0.75 4.76 4.76 3i8dA1 ASN 152 HB2 0.03 -0.09 0.18 -0.04 2.88 2.96 3i8dA1 ASN 152 HB3 0.02 0.16 -0.10 -0.04 2.79 2.84 3i8dA1 ASN 152 HD21 0.05 0.04 -0.09 -0.04 7.03 6.99 3i8dA1 ASN 152 HD22 0.04 0.09 -0.08 -0.04 7.74 7.74 3i8dA1 GLU 153 H 0.03 0.21 0.14 -0.55 8.60 8.44 3i8dA1 GLU 153 HA 0.03 0.14 0.28 -0.75 4.29 3.99 3i8dA1 GLU 153 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 3i8dA1 GLU 153 HB3 0.02 0.01 0.11 -0.04 1.99 2.10 3i8dA1 GLU 153 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 3i8dA1 GLU 153 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 3i8dA1 GLU 154 H 0.05 0.07 -0.12 -0.55 8.60 8.05 3i8dA1 GLU 154 HA 0.04 0.16 0.36 -0.75 4.29 4.09 3i8dA1 GLU 154 HB2 0.05 -0.00 -0.02 -0.04 2.09 2.07 3i8dA1 GLU 154 HB3 0.04 0.06 0.03 -0.04 1.99 2.07 3i8dA1 GLU 154 HG2 0.02 0.07 0.00 -0.04 2.34 2.40 3i8dA1 GLU 154 HG3 0.03 0.03 -0.02 -0.04 2.34 2.33 3i8dA1 THR 155 H 0.10 0.10 -0.39 -0.55 8.28 7.54 3i8dA1 THR 155 HA 0.09 0.27 0.99 -0.75 4.39 4.99 3i8dA1 THR 155 HB 0.26 -0.04 0.14 -0.04 4.32 4.64 3i8dA1 THR 155 HG23 0.12 -0.00 -0.14 -0.04 1.22 1.15 3i8dA1 ALA 156 H 0.10 0.35 -0.36 -0.55 8.40 7.95 3i8dA1 ALA 156 HA 0.18 0.04 0.25 -0.75 4.34 4.06 3i8dA1 ALA 156 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 3i8dA1 LEU 157 H 0.08 0.17 -0.25 -0.55 8.37 7.83 3i8dA1 LEU 157 HA 0.07 0.10 0.34 -0.75 4.35 4.12 3i8dA1 LEU 157 HB2 0.05 0.04 0.09 -0.04 1.64 1.78 3i8dA1 LEU 157 HB3 0.04 0.00 0.15 -0.04 1.64 1.79 3i8dA1 LEU 157 HG 0.04 -0.00 -0.16 -0.04 1.64 1.47 3i8dA1 LEU 157 HD13 0.04 -0.00 0.03 -0.04 0.93 0.96 3i8dA1 LEU 157 HD23 0.02 0.01 0.04 -0.04 0.89 0.93 3i8dA1 ILE 158 H 0.04 0.19 -0.04 -0.55 8.25 7.89 3i8dA1 ILE 158 HA 0.01 0.05 0.26 -0.75 4.18 3.74 3i8dA1 ILE 158 HB -0.04 0.19 0.23 -0.04 1.89 2.22 3i8dA1 ILE 158 HG12 -0.20 -0.16 0.06 -0.04 1.49 1.15 3i8dA1 ILE 158 HG13 -0.17 -0.04 0.02 -0.04 1.21 0.98 3i8dA1 ILE 158 HG23 -0.22 -0.01 0.07 -0.04 0.93 0.73 3i8dA1 ILE 158 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 3i8dA1 TRP 159 H 0.22 0.50 -0.29 -0.55 7.97 7.84 3i8dA1 TRP 159 HA 0.02 -0.02 0.36 -0.75 4.62 4.22 3i8dA1 TRP 159 HB2 0.01 0.11 0.07 -0.04 3.23 3.38 3i8dA1 TRP 159 HB3 0.00 -0.00 -0.03 -0.04 3.23 3.15 3i8dA1 TRP 159 HD1 0.01 -0.01 -0.03 -0.04 7.22 7.15 3i8dA1 TRP 159 HE1 -0.01 0.24 -0.38 -0.04 10.20 10.02 3i8dA1 TRP 159 HE3 -0.03 -0.07 0.08 -0.04 7.59 7.53 3i8dA1 TRP 159 HZ2 -0.06 0.12 -0.13 -0.04 7.44 7.33 3i8dA1 TRP 159 HZ3 -0.16 0.03 0.02 -0.04 7.13 6.98 3i8dA1 TRP 159 HH2 -0.19 0.07 0.06 -0.04 7.19 7.09 3i8dA1 LYS 160 H 0.20 0.56 -0.12 -0.55 8.42 8.50 3i8dA1 LYS 160 HA 0.14 0.02 0.44 -0.75 4.32 4.17 3i8dA1 LYS 160 HB2 0.10 0.05 0.16 -0.04 1.87 2.14 3i8dA1 LYS 160 HB3 0.09 0.08 0.20 -0.04 1.79 2.12 3i8dA1 LYS 160 HG2 0.07 -0.01 -0.16 -0.04 1.46 1.32 3i8dA1 LYS 160 HG3 0.08 -0.02 0.05 -0.04 1.46 1.52 3i8dA1 LYS 160 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.69 3i8dA1 LYS 160 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 3i8dA1 LYS 160 HE2 0.05 0.00 -0.01 -0.04 2.99 2.98 3i8dA1 LYS 160 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 3i8dA1 LEU 161 H 0.10 0.60 -0.07 -0.55 8.37 8.46 3i8dA1 LEU 161 HA 0.08 0.04 0.41 -0.75 4.35 4.13 3i8dA1 LEU 161 HB2 0.07 0.06 0.12 -0.04 1.64 1.85 3i8dA1 LEU 161 HB3 0.08 -0.04 0.00 -0.04 1.64 1.65 3i8dA1 LEU 161 HG 0.07 0.10 0.05 -0.04 1.64 1.82 3i8dA1 LEU 161 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.88 3i8dA1 LEU 161 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 3i8dA1 VAL 162 H 0.09 0.58 -0.07 -0.55 8.24 8.30 3i8dA1 VAL 162 HA 0.28 -0.01 0.48 -0.75 4.13 4.13 3i8dA1 VAL 162 HB -0.03 0.07 0.15 -0.04 2.12 2.26 3i8dA1 VAL 162 HG13 -0.14 -0.01 -0.10 -0.04 0.97 0.67 3i8dA1 VAL 162 HG23 -0.05 -0.00 0.04 -0.04 0.95 0.89 3i8dA1 ASP 163 H 0.25 0.79 -0.05 -0.55 8.40 8.84 3i8dA1 ASP 163 HA 0.18 -0.00 0.44 -0.75 4.63 4.49 3i8dA1 ASP 163 HB2 0.15 0.10 0.22 -0.04 2.71 3.14 3i8dA1 ASP 163 HB3 0.11 -0.04 0.04 -0.04 2.70 2.77 3i8dA1 GLU 164 H 0.14 0.56 -0.24 -0.55 8.60 8.52 3i8dA1 GLU 164 HA 0.13 0.02 0.39 -0.75 4.29 4.07 3i8dA1 GLU 164 HB2 0.09 0.09 0.16 -0.04 2.09 2.39 3i8dA1 GLU 164 HB3 0.10 -0.04 0.05 -0.04 1.99 2.06 3i8dA1 GLU 164 HG2 0.09 -0.03 0.01 -0.04 2.34 2.37 3i8dA1 GLU 164 HG3 0.09 0.05 0.05 -0.04 2.34 2.49 3i8dA1 ALA 165 H 0.17 0.47 -0.18 -0.55 8.40 8.32 3i8dA1 ALA 165 HA 0.11 0.02 0.41 -0.75 4.34 4.13 3i8dA1 ALA 165 HB3 0.07 -0.00 0.06 -0.04 1.41 1.49 3i8dA1 GLU 166 H 0.30 0.65 -0.06 -0.55 8.60 8.95 3i8dA1 GLU 166 HA 0.32 0.02 0.52 -0.75 4.29 4.39 3i8dA1 GLU 166 HB2 0.16 0.11 0.17 -0.04 2.09 2.49 3i8dA1 GLU 166 HB3 0.15 0.10 0.04 -0.04 1.99 2.24 3i8dA1 GLU 166 HG2 0.21 -0.02 -0.15 -0.04 2.34 2.34 3i8dA1 GLU 166 HG3 0.28 0.06 0.02 -0.04 2.34 2.66 3i8dA1 GLU 167 H 0.17 0.50 -0.12 -0.55 8.60 8.61 3i8dA1 GLU 167 HA 0.10 0.02 0.43 -0.75 4.29 4.09 3i8dA1 GLU 167 HB2 0.10 -0.00 0.11 -0.04 2.09 2.26 3i8dA1 GLU 167 HB3 0.15 0.08 0.14 -0.04 1.99 2.32 3i8dA1 GLU 167 HG2 0.08 -0.05 -0.02 -0.04 2.34 2.30 3i8dA1 GLU 167 HG3 0.10 0.03 -0.20 -0.04 2.34 2.22 3i8dA1 TRP 168 H 0.34 0.56 -0.16 -0.55 7.97 8.16 3i8dA1 TRP 168 HA 0.21 -0.01 0.45 -0.75 4.62 4.52 3i8dA1 TRP 168 HB2 -0.02 0.01 0.12 -0.04 3.23 3.30 3i8dA1 TRP 168 HB3 -0.03 0.09 0.14 -0.04 3.23 3.38 3i8dA1 TRP 168 HD1 -0.17 -0.03 -0.01 -0.04 7.22 6.97 3i8dA1 TRP 168 HE1 -0.72 -0.01 -0.03 -0.04 10.20 9.40 3i8dA1 TRP 168 HE3 -0.05 0.07 -0.29 -0.04 7.59 7.28 3i8dA1 TRP 168 HZ2 -0.24 0.01 -0.07 -0.04 7.44 7.10 3i8dA1 TRP 168 HZ3 -0.17 -0.01 -0.14 -0.04 7.13 6.77 3i8dA1 TRP 168 HH2 -0.03 0.01 -0.18 -0.04 7.19 6.94 3i8dA1 LEU 169 H 0.35 0.46 -0.16 -0.55 8.37 8.47 3i8dA1 LEU 169 HA 0.23 0.00 0.36 -0.75 4.35 4.19 3i8dA1 LEU 169 HB2 0.24 0.14 0.23 -0.04 1.64 2.21 3i8dA1 LEU 169 HB3 0.24 0.01 0.07 -0.04 1.64 1.91 3i8dA1 LEU 169 HG 0.34 0.08 0.09 -0.04 1.64 2.11 3i8dA1 LEU 169 HD13 0.20 -0.02 0.00 -0.04 0.93 1.07 3i8dA1 LEU 169 HD23 0.30 -0.01 0.01 -0.04 0.89 1.16 3i8dA1 ASN 170 H 0.10 0.45 -0.23 -0.55 8.53 8.30 3i8dA1 ASN 170 HA 0.02 0.06 0.54 -0.75 4.76 4.62 3i8dA1 ASN 170 HB2 0.04 0.05 0.16 -0.04 2.88 3.09 3i8dA1 ASN 170 HB3 0.01 -0.10 0.10 -0.04 2.79 2.75 3i8dA1 ASN 170 HD21 0.06 0.02 0.04 -0.04 7.03 7.10 3i8dA1 ASN 170 HD22 0.04 0.00 0.06 -0.04 7.74 7.80 3i8dA1 THR 171 H -0.12 0.39 -0.42 -0.55 8.28 7.58 3i8dA1 THR 171 HA -0.19 0.13 0.90 -0.75 4.39 4.47 3i8dA1 THR 171 HB -0.29 -0.11 0.15 -0.04 4.32 4.03 3i8dA1 THR 171 HG23 -0.06 -0.02 -0.13 -0.04 1.22 0.98 3i8dA1 HIS 172 H -0.29 0.39 0.01 -0.55 8.41 7.98 3i8dA1 HIS 172 HA -0.30 0.10 0.94 -0.75 4.63 4.61 3i8dA1 HIS 172 HB2 -1.67 0.02 -0.04 -0.04 3.26 1.54 3i8dA1 HIS 172 HB3 -0.56 0.05 0.05 -0.04 3.20 2.70 3i8dA1 HIS 172 HD2 -0.11 -0.03 0.03 -0.04 6.97 6.81 3i8dA1 HIS 172 HE1 -0.25 -0.07 -0.04 -0.04 7.75 7.34 3i8dA1 THR 173 H -0.07 0.09 0.16 -0.55 8.28 7.91 3i8dA1 THR 173 HA -0.09 0.25 0.91 -0.75 4.39 4.70 3i8dA1 THR 173 HB -0.08 -0.01 0.10 -0.04 4.32 4.29 3i8dA1 THR 173 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.07 3i8dA1 TYR 174 H -0.25 0.37 0.21 -0.55 8.29 8.07 3i8dA1 TYR 174 HA 0.09 0.10 0.59 -0.75 4.56 4.59 3i8dA1 TYR 174 HB2 0.17 -0.11 0.10 -0.04 3.06 3.18 3i8dA1 TYR 174 HB3 0.27 0.15 -0.18 -0.04 2.98 3.18 3i8dA1 TYR 174 HD2 0.12 -0.01 -0.27 -0.04 7.15 6.94 3i8dA1 TYR 174 HE2 0.11 0.10 -0.04 -0.04 6.85 6.97 3i8dA1 GLU 175 H 0.21 0.16 0.13 -0.55 8.60 8.55 3i8dA1 GLU 175 HA 0.00 0.23 0.88 -0.75 4.29 4.64 3i8dA1 GLU 175 HB2 0.08 0.03 0.01 -0.04 2.09 2.17 3i8dA1 GLU 175 HB3 0.05 0.01 0.07 -0.04 1.99 2.08 3i8dA1 GLU 175 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 3i8dA1 GLU 175 HG3 0.03 -0.05 -0.18 -0.04 2.34 2.11 3i8dA1 THR 176 H 0.36 -0.05 -0.04 -0.55 8.28 8.00 3i8dA1 THR 176 HA 0.11 0.20 0.32 -0.75 4.39 4.26 3i8dA1 THR 176 HB 0.15 -0.08 0.03 -0.04 4.32 4.37 3i8dA1 THR 176 HG23 0.04 0.11 -0.11 -0.04 1.22 1.22 3i8dA1 PRO 177 HA 0.08 0.06 0.61 -0.51 4.44 4.68 3i8dA1 PRO 177 HB2 -0.03 -0.07 0.02 -0.04 2.28 2.16 3i8dA1 PRO 177 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3i8dA1 PRO 177 HG2 0.00 -0.00 0.11 -0.04 2.03 2.10 3i8dA1 PRO 177 HG3 0.02 0.06 0.11 -0.04 2.03 2.19 3i8dA1 PRO 177 HD2 0.03 0.05 0.15 -0.04 3.68 3.88 3i8dA1 PRO 177 HD3 0.05 0.29 0.26 -0.04 3.65 4.21 3i8dA1 ILE 178 H 0.07 0.19 0.14 -0.55 8.25 8.10 3i8dA1 ILE 178 HA -0.01 0.19 0.94 -0.75 4.18 4.55 3i8dA1 ILE 178 HB 0.08 -0.01 0.18 -0.04 1.89 2.09 3i8dA1 ILE 178 HG12 0.01 -0.02 -0.10 -0.04 1.49 1.33 3i8dA1 ILE 178 HG13 0.13 0.15 -0.23 -0.04 1.21 1.21 3i8dA1 ILE 178 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.77 3i8dA1 ILE 178 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.84 3i8dA1 LEU 179 H -0.09 0.86 0.36 -0.55 8.37 8.95 3i8dA1 LEU 179 HA 0.03 0.14 0.83 -0.75 4.35 4.60 3i8dA1 LEU 179 HB2 -0.54 -0.02 -0.01 -0.04 1.64 1.03 3i8dA1 LEU 179 HB3 0.04 0.02 -0.02 -0.04 1.64 1.63 3i8dA1 LEU 179 HG -0.21 0.06 -0.27 -0.04 1.64 1.18 3i8dA1 LEU 179 HD13 -0.31 0.01 -0.07 -0.04 0.93 0.51 3i8dA1 LEU 179 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.69 3i8dA1 LYS 180 H 0.11 0.17 0.15 -0.55 8.42 8.30 3i8dA1 LYS 180 HA 0.17 0.21 0.64 -0.75 4.32 4.58 3i8dA1 LYS 180 HB2 0.05 0.00 0.07 -0.04 1.87 1.94 3i8dA1 LYS 180 HB3 0.03 0.00 0.12 -0.04 1.79 1.91 3i8dA1 LYS 180 HG2 -0.04 -0.03 -0.08 -0.04 1.46 1.27 3i8dA1 LYS 180 HG3 -0.04 0.03 -0.41 -0.04 1.46 1.00 3i8dA1 LYS 180 HD2 0.09 0.15 0.07 -0.04 1.69 1.96 3i8dA1 LYS 180 HD3 0.03 -0.05 -0.16 -0.04 1.68 1.45 3i8dA1 LYS 180 HE2 -0.00 0.11 0.01 -0.04 2.99 3.06 3i8dA1 LYS 180 HE3 0.00 -0.17 -0.24 -0.04 2.99 2.54 3i8dA1 TRP 181 H 0.40 0.61 0.18 -0.55 7.97 8.61 3i8dA1 TRP 181 HA 0.28 0.13 0.53 -0.75 4.62 4.80 3i8dA1 TRP 181 HB2 0.14 -0.01 -0.13 -0.04 3.23 3.20 3i8dA1 TRP 181 HB3 0.05 -0.12 -0.13 -0.04 3.23 2.99 3i8dA1 TRP 181 HD1 0.01 -0.17 -0.25 -0.04 7.22 6.76 3i8dA1 TRP 181 HE1 0.10 0.79 -0.42 -0.04 10.20 10.63 3i8dA1 TRP 181 HE3 -0.98 -0.01 -0.10 -0.04 7.59 6.46 3i8dA1 TRP 181 HZ2 0.13 0.29 -0.23 -0.04 7.44 7.59 3i8dA1 TRP 181 HZ3 -1.08 0.02 -0.12 -0.04 7.13 5.91 3i8dA1 TRP 181 HH2 -0.40 0.04 -0.08 -0.04 7.19 6.71 3i8dA1 GLN 182 H -1.67 0.24 0.04 -0.55 8.47 6.53 3i8dA1 GLN 182 HA -0.52 0.11 0.62 -0.75 4.36 3.81 3i8dA1 GLN 182 HB2 -2.79 0.04 0.17 -0.04 2.15 -0.47 3i8dA1 GLN 182 HB3 -0.98 -0.06 0.07 -0.04 2.02 1.01 3i8dA1 GLN 182 HG2 -0.53 -0.01 -0.12 -0.04 2.40 1.70 3i8dA1 GLN 182 HG3 -1.00 0.17 -0.05 -0.04 2.39 1.47 3i8dA1 GLN 182 HE21 -0.15 0.03 -0.01 -0.04 6.97 6.80 3i8dA1 GLN 182 HE22 -0.21 0.04 -0.01 -0.04 7.69 7.47 3i8dA1 THR 183 H -0.11 0.32 0.09 -0.55 8.28 8.02 3i8dA1 THR 183 HA 0.21 0.42 0.06 -0.75 4.39 4.33 3i8dA1 THR 183 HB 0.02 -0.03 0.06 -0.04 4.32 4.34 3i8dA1 THR 183 HG23 0.12 0.01 -0.22 -0.04 1.22 1.08 3i8dA1 ASP 184 H -0.19 0.06 -0.25 -0.55 8.40 7.47 3i8dA1 ASP 184 HA -0.05 0.10 0.29 -0.75 4.63 4.21 3i8dA1 ASP 184 HB2 -0.08 0.05 0.06 -0.04 2.71 2.70 3i8dA1 ASP 184 HB3 -0.08 -0.03 0.06 -0.04 2.70 2.60 3i8dA1 LYS 185 H -0.41 0.21 -0.30 -0.55 8.42 7.37 3i8dA1 LYS 185 HA -0.07 0.19 0.88 -0.75 4.32 4.56 3i8dA1 LYS 185 HB2 -0.86 0.00 0.07 -0.04 1.87 1.04 3i8dA1 LYS 185 HB3 -0.16 0.02 -0.00 -0.04 1.79 1.60 3i8dA1 LYS 185 HG2 -0.10 0.04 0.02 -0.04 1.46 1.37 3i8dA1 LYS 185 HG3 -0.21 -0.08 -0.20 -0.04 1.46 0.93 3i8dA1 LYS 185 HD2 -0.41 -0.04 -0.02 -0.04 1.69 1.18 3i8dA1 LYS 185 HD3 -0.16 0.04 -0.01 -0.04 1.68 1.50 3i8dA1 LYS 185 HE2 -0.12 0.01 -0.02 -0.04 2.99 2.82 3i8dA1 LYS 185 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.86 3i8dA1 TRP 186 H -0.19 0.36 0.03 -0.55 7.97 7.62 3i8dA1 TRP 186 HA -0.06 0.19 0.71 -0.75 4.62 4.70 3i8dA1 TRP 186 HB2 -0.96 0.01 -0.14 -0.04 3.23 2.10 3i8dA1 TRP 186 HB3 -0.46 -0.01 0.03 -0.04 3.23 2.75 3i8dA1 TRP 186 HD1 -0.19 0.20 -0.47 -0.04 7.22 6.72 3i8dA1 TRP 186 HE1 -0.21 0.03 -0.06 -0.04 10.20 9.92 3i8dA1 TRP 186 HE3 -3.29 0.02 -0.07 -0.04 7.59 4.20 3i8dA1 TRP 186 HZ2 -0.24 0.08 -0.06 -0.04 7.44 7.18 3i8dA1 TRP 186 HZ3 -0.67 0.07 0.02 -0.04 7.13 6.51 3i8dA1 TRP 186 HH2 -0.18 0.12 -0.06 -0.04 7.19 7.02 3i8dA1 GLY 187 H 0.15 0.21 -0.13 -0.55 8.43 8.12 3i8dA1 GLY 187 HA2 0.17 0.02 0.30 -0.51 4.01 3.99 3i8dA1 GLY 187 HA3 0.24 0.07 0.49 -0.51 4.01 4.31 3i8dA1 GLU 188 H 0.16 0.09 0.10 -0.55 8.60 8.41 3i8dA1 GLU 188 HA 0.16 -0.06 0.14 -0.75 4.29 3.79 3i8dA1 GLU 188 HB2 0.01 0.07 -0.01 -0.04 2.09 2.12 3i8dA1 GLU 188 HB3 0.02 -0.02 0.07 -0.04 1.99 2.01 3i8dA1 GLU 188 HG2 0.07 -0.03 0.11 -0.04 2.34 2.46 3i8dA1 GLU 188 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 3i8dA1 ILE 189 H -0.09 0.01 0.11 -0.55 8.25 7.73 3i8dA1 ILE 189 HA -1.58 0.05 0.46 -0.75 4.18 2.36 3i8dA1 ILE 189 HB -0.36 -0.08 0.10 -0.04 1.89 1.51 3i8dA1 ILE 189 HG12 -0.30 0.08 -0.19 -0.04 1.49 1.04 3i8dA1 ILE 189 HG13 -0.76 -0.03 0.02 -0.04 1.21 0.40 3i8dA1 ILE 189 HG23 -0.15 0.00 -0.09 -0.04 0.93 0.65 3i8dA1 ILE 189 HD13 -0.27 -0.03 -0.09 -0.04 0.88 0.44 3i8dA1 LYS 190 H -0.78 0.08 0.09 -0.55 8.42 7.25 3i8dA1 LYS 190 HA -0.18 0.04 0.34 -0.75 4.32 3.76 3i8dA1 LYS 190 HB2 -0.26 0.06 0.15 -0.04 1.87 1.78 3i8dA1 LYS 190 HB3 -0.25 -0.07 0.01 -0.04 1.79 1.44 3i8dA1 LYS 190 HG2 -0.09 0.08 -0.07 -0.04 1.46 1.34 3i8dA1 LYS 190 HG3 -0.13 -0.03 -0.15 -0.04 1.46 1.11 3i8dA1 LYS 190 HD2 -0.05 -0.09 0.04 -0.04 1.69 1.55 3i8dA1 LYS 190 HD3 0.01 0.20 0.07 -0.04 1.68 1.92 3i8dA1 LYS 190 HE2 -0.06 -0.08 -0.06 -0.04 2.99 2.75 3i8dA1 LYS 190 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 3i8dA1 ALA 191 H -0.13 0.14 0.13 -0.55 8.40 7.99 3i8dA1 ALA 191 HA -0.14 0.03 0.20 -0.75 4.34 3.68 3i8dA1 ALA 191 HB3 -0.21 0.03 -0.05 -0.04 1.41 1.15 3i8dA1 ASP 192 H -0.15 0.35 -0.30 -0.55 8.40 7.76 3i8dA1 ASP 192 HA -0.10 -0.10 0.15 -0.75 4.63 3.82 3i8dA1 ASP 192 HB2 -0.08 0.18 0.03 -0.04 2.71 2.79 3i8dA1 ASP 192 HB3 -0.04 -0.03 -0.00 -0.04 2.70 2.58 3i8dA1 TYR 193 H 0.11 0.02 -0.00 -0.55 8.29 7.87 3i8dA1 TYR 193 HA -0.04 0.21 0.18 -0.75 4.56 4.16 3i8dA1 TYR 193 HB2 -0.03 0.03 0.08 -0.04 3.06 3.10 3i8dA1 TYR 193 HB3 -0.03 -0.04 0.04 -0.04 2.98 2.92 3i8dA1 TYR 193 HD2 -0.03 0.04 -0.31 -0.04 7.15 6.80 3i8dA1 TYR 193 HE2 -0.03 0.06 -0.25 -0.04 6.85 6.59