============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 13 1.000 15.323 46.875 -28.740 -99.200 -91.000 HIS 17 0.900 18.082 55.261 -23.409 -99.200 -91.000 TYR 20 0.840 17.860 56.741 -13.930 -99.200 -91.000 PHE 23 1.000 27.202 53.172 -8.216 -99.200 -91.000 PHE 33 1.000 24.766 59.372 -18.204 -99.200 -91.000 HIS 42 0.900 16.919 59.536 -24.810 -99.200 -91.000 HIS 44 0.900 17.696 56.305 -28.843 -99.200 -91.000 TYR 46 0.840 17.680 51.065 -28.159 -99.200 -91.000 HIS 53 0.900 31.726 31.360 -33.494 -99.200 -91.000 TYR 72 0.840 17.673 29.376 -29.907 -99.200 -91.000 HIS 83 0.900 6.188 48.877 -29.950 -99.200 -91.000 TYR 92 0.840 20.941 43.791 -16.797 -99.200 -91.000 PHE 93 1.000 18.905 47.711 -19.244 -99.200 -91.000 TYR 106 0.840 18.312 42.513 -21.011 -99.200 -91.000 TRP 108 1.040 27.470 37.719 -24.582 -99.200 -91.000 TRP6 108 1.020 28.672 37.333 -26.572 -99.200 -91.000 TYR 121 0.840 32.649 36.426 -33.976 -99.200 -91.000 TYR 126 0.840 23.775 49.356 -36.734 -99.200 -91.000 TYR 135 0.840 29.795 41.917 -24.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i2bL1 ARG 8 HA -0.01 -0.03 0.19 -0.75 4.34 3.73 3i2bL1 ARG 9 H -0.01 0.29 0.15 -0.55 8.46 8.34 3i2bL1 ARG 9 HA -0.01 0.18 0.94 -0.75 4.34 4.70 3i2bL1 ARG 9 HB2 -0.02 -0.02 -0.01 -0.04 1.90 1.81 3i2bL1 ARG 9 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.72 3i2bL1 ARG 9 HG2 -0.01 -0.05 -0.30 -0.04 1.67 1.26 3i2bL1 ARG 9 HG3 -0.01 -0.03 -0.07 -0.04 1.67 1.52 3i2bL1 ARG 9 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 3i2bL1 ARG 9 HD3 -0.01 0.18 0.02 -0.04 3.22 3.37 3i2bL1 CYS 10 H -0.01 0.22 0.21 -0.55 8.50 8.37 3i2bL1 CYS 10 HA -0.02 0.19 1.04 -0.75 4.58 5.03 3i2bL1 CYS 10 HB2 -0.01 -0.05 0.06 -0.04 2.97 2.93 3i2bL1 CYS 10 HB3 -0.01 0.09 -0.04 -0.04 2.97 2.97 3i2bL1 GLN 11 H -0.03 0.17 0.19 -0.55 8.47 8.25 3i2bL1 GLN 11 HA -0.05 0.22 0.76 -0.75 4.36 4.54 3i2bL1 GLN 11 HB2 -0.06 -0.02 0.09 -0.04 2.15 2.13 3i2bL1 GLN 11 HB3 -0.10 0.03 -0.04 -0.04 2.02 1.86 3i2bL1 GLN 11 HG2 -0.06 -0.04 -0.13 -0.04 2.40 2.13 3i2bL1 GLN 11 HG3 -0.08 0.02 -0.04 -0.04 2.39 2.25 3i2bL1 GLN 11 HE21 -0.26 0.01 -0.09 -0.04 6.97 6.59 3i2bL1 GLN 11 HE22 -0.22 0.01 -0.07 -0.04 7.69 7.37 3i2bL1 ALA 12 H -0.03 0.62 0.38 -0.55 8.40 8.82 3i2bL1 ALA 12 HA -0.03 0.11 0.76 -0.75 4.34 4.42 3i2bL1 ALA 12 HB3 -0.01 0.02 -0.12 -0.04 1.41 1.26 3i2bL1 GLN 13 H -0.01 0.18 0.20 -0.55 8.47 8.29 3i2bL1 GLN 13 HA 0.02 0.33 1.10 -0.75 4.36 5.05 3i2bL1 GLN 13 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.16 3i2bL1 GLN 13 HB3 0.02 0.02 -0.02 -0.04 2.02 2.00 3i2bL1 GLN 13 HG2 -0.25 0.07 -0.10 -0.04 2.40 2.08 3i2bL1 GLN 13 HG3 -0.12 -0.09 -0.23 -0.04 2.39 1.90 3i2bL1 GLN 13 HE21 -0.13 -0.00 -0.07 -0.04 6.97 6.73 3i2bL1 GLN 13 HE22 -0.29 0.00 -0.10 -0.04 7.69 7.26 3i2bL1 VAL 14 H 0.04 0.73 0.36 -0.55 8.24 8.82 3i2bL1 VAL 14 HA 0.03 0.14 0.91 -0.75 4.13 4.46 3i2bL1 VAL 14 HB 0.03 -0.02 0.07 -0.04 2.12 2.16 3i2bL1 VAL 14 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.89 3i2bL1 VAL 14 HG23 0.02 -0.02 -0.21 -0.04 0.95 0.70 3i2bL1 SER 15 H 0.04 0.22 0.20 -0.55 8.46 8.38 3i2bL1 SER 15 HA 0.06 0.46 1.28 -0.75 4.49 5.53 3i2bL1 SER 15 HB2 0.06 -0.02 -0.02 -0.04 3.95 3.92 3i2bL1 SER 15 HB3 0.07 -0.01 -0.17 -0.04 3.93 3.78 3i2bL1 ARG 16 H 0.06 0.58 0.36 -0.55 8.46 8.90 3i2bL1 ARG 16 HA 0.04 0.18 1.02 -0.75 4.34 4.83 3i2bL1 ARG 16 HB2 0.04 -0.03 -0.09 -0.04 1.90 1.78 3i2bL1 ARG 16 HB3 0.05 -0.02 0.02 -0.04 1.80 1.81 3i2bL1 ARG 16 HG2 0.04 0.09 -0.11 -0.04 1.67 1.64 3i2bL1 ARG 16 HG3 0.03 0.03 0.10 -0.04 1.67 1.78 3i2bL1 ARG 16 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 3i2bL1 ARG 16 HD3 0.03 -0.03 -0.15 -0.04 3.22 3.04 3i2bL1 ARG 17 H 0.04 0.20 0.19 -0.55 8.46 8.33 3i2bL1 ARG 17 HA 0.07 0.39 1.18 -0.75 4.34 5.23 3i2bL1 ARG 17 HB2 0.04 -0.05 -0.01 -0.04 1.90 1.84 3i2bL1 ARG 17 HB3 0.02 -0.02 0.12 -0.04 1.80 1.88 3i2bL1 ARG 17 HG2 0.01 0.02 -0.26 -0.04 1.67 1.40 3i2bL1 ARG 17 HG3 0.04 0.05 -0.11 -0.04 1.67 1.61 3i2bL1 ARG 17 HD2 -0.12 -0.01 -0.11 -0.04 3.22 2.94 3i2bL1 ARG 17 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.05 3i2bL1 ILE 18 H 0.09 0.58 0.40 -0.55 8.25 8.77 3i2bL1 ILE 18 HA 0.05 0.17 0.81 -0.75 4.18 4.47 3i2bL1 ILE 18 HB 0.10 0.05 0.12 -0.04 1.89 2.11 3i2bL1 ILE 18 HG12 0.11 0.03 0.00 -0.04 1.49 1.59 3i2bL1 ILE 18 HG13 0.17 -0.04 -0.27 -0.04 1.21 1.03 3i2bL1 ILE 18 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 3i2bL1 ILE 18 HD13 0.09 0.00 -0.14 -0.04 0.88 0.80 3i2bL1 SER 19 H 0.08 0.19 0.20 -0.55 8.46 8.38 3i2bL1 SER 19 HA 0.10 0.19 0.88 -0.75 4.49 4.91 3i2bL1 SER 19 HB2 -0.02 0.07 0.05 -0.04 3.95 4.02 3i2bL1 SER 19 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 3i2bL1 PHE 20 H -0.16 0.61 0.25 -0.55 8.34 8.49 3i2bL1 PHE 20 HA 0.04 0.10 0.66 -0.75 4.62 4.67 3i2bL1 PHE 20 HB2 0.04 -0.01 0.02 -0.04 3.15 3.16 3i2bL1 PHE 20 HB3 0.05 0.04 -0.26 -0.04 3.06 2.84 3i2bL1 PHE 20 HD2 0.02 0.04 -0.43 -0.04 7.28 6.87 3i2bL1 PHE 20 HE2 -0.22 -0.00 -0.18 -0.04 7.38 6.94 3i2bL1 PHE 20 HZ -0.60 -0.03 -0.13 -0.04 7.32 6.52 3i2bL1 SER 21 H 0.07 0.12 0.25 -0.55 8.46 8.36 3i2bL1 SER 21 HA -0.05 0.32 1.26 -0.75 4.49 5.26 3i2bL1 SER 21 HB2 -0.63 -0.05 0.22 -0.04 3.95 3.45 3i2bL1 SER 21 HB3 -0.21 0.05 0.05 -0.04 3.93 3.78 3i2bL1 ALA 22 H 0.07 0.58 0.48 -0.55 8.40 8.99 3i2bL1 ALA 22 HA 0.06 0.23 0.92 -0.75 4.34 4.80 3i2bL1 ALA 22 HB3 0.24 0.03 0.06 -0.04 1.41 1.69 3i2bL1 SER 23 H 0.02 0.49 0.48 -0.55 8.46 8.90 3i2bL1 SER 23 HA -0.07 0.18 1.22 -0.75 4.49 5.06 3i2bL1 SER 23 HB2 -0.04 0.13 0.22 -0.04 3.95 4.23 3i2bL1 SER 23 HB3 -0.03 -0.04 0.07 -0.04 3.93 3.89 3i2bL1 HIS 24 H -0.07 0.72 0.44 -0.55 8.41 8.95 3i2bL1 HIS 24 HA -0.09 -0.06 0.38 -0.75 4.63 4.10 3i2bL1 HIS 24 HB2 -0.16 -0.03 0.21 -0.04 3.26 3.25 3i2bL1 HIS 24 HB3 -0.11 0.09 0.04 -0.04 3.20 3.18 3i2bL1 HIS 24 HD2 -0.66 0.01 -0.14 -0.04 6.97 6.13 3i2bL1 HIS 24 HE1 0.10 -0.10 -0.08 -0.04 7.75 7.63 3i2bL1 ARG 25 H -0.07 0.24 0.19 -0.55 8.46 8.27 3i2bL1 ARG 25 HA -0.12 0.23 0.72 -0.75 4.34 4.42 3i2bL1 ARG 25 HB2 0.03 0.02 -0.12 -0.04 1.90 1.79 3i2bL1 ARG 25 HB3 0.19 -0.07 0.02 -0.04 1.80 1.90 3i2bL1 ARG 25 HG2 0.16 -0.00 -0.36 -0.04 1.67 1.42 3i2bL1 ARG 25 HG3 0.04 0.16 -0.17 -0.04 1.67 1.65 3i2bL1 ARG 25 HD2 -0.02 0.19 -0.05 -0.04 3.22 3.29 3i2bL1 ARG 25 HD3 -0.10 -0.11 -0.13 -0.04 3.22 2.84 3i2bL1 LEU 26 H -0.19 0.68 0.17 -0.55 8.37 8.48 3i2bL1 LEU 26 HA -0.46 -0.01 0.78 -0.75 4.35 3.90 3i2bL1 LEU 26 HB2 -0.47 0.08 -0.08 -0.04 1.64 1.13 3i2bL1 LEU 26 HB3 -1.69 -0.05 -0.13 -0.04 1.64 -0.27 3i2bL1 LEU 26 HG -0.26 0.06 -0.09 -0.04 1.64 1.31 3i2bL1 LEU 26 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 3i2bL1 LEU 26 HD23 -0.16 -0.00 -0.32 -0.04 0.89 0.37 3i2bL1 TYR 27 H -0.48 0.28 0.17 -0.55 8.29 7.71 3i2bL1 TYR 27 HA 0.06 0.04 0.45 -0.75 4.56 4.36 3i2bL1 TYR 27 HB2 0.02 0.02 -0.03 -0.04 3.06 3.03 3i2bL1 TYR 27 HB3 -0.04 0.17 -0.22 -0.04 2.98 2.84 3i2bL1 TYR 27 HD2 -0.05 -0.03 -0.41 -0.04 7.15 6.61 3i2bL1 TYR 27 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.71 3i2bL1 SER 28 H 0.38 0.17 0.06 -0.55 8.46 8.52 3i2bL1 SER 28 HA 0.07 0.21 0.95 -0.75 4.49 4.97 3i2bL1 SER 28 HB2 0.33 0.04 0.02 -0.04 3.95 4.30 3i2bL1 SER 28 HB3 0.24 -0.02 0.09 -0.04 3.93 4.20 3i2bL1 LYS 29 H -0.06 0.23 0.05 -0.55 8.42 8.09 3i2bL1 LYS 29 HA 0.03 0.11 0.37 -0.75 4.32 4.08 3i2bL1 PHE 30 H 0.02 -0.05 -0.39 -0.55 8.34 7.37 3i2bL1 PHE 30 HA 0.03 0.16 0.40 -0.75 4.62 4.46 3i2bL1 PHE 30 HB2 0.04 -0.05 -0.04 -0.04 3.15 3.06 3i2bL1 PHE 30 HB3 0.02 0.01 0.09 -0.04 3.06 3.14 3i2bL1 PHE 30 HD2 0.02 -0.01 0.00 -0.04 7.28 7.25 3i2bL1 PHE 30 HE2 0.01 0.02 0.01 -0.04 7.38 7.37 3i2bL1 PHE 30 HZ -0.00 0.03 0.01 -0.04 7.32 7.32 3i2bL1 LEU 31 H 0.15 0.45 -0.29 -0.55 8.37 8.13 3i2bL1 LEU 31 HA 0.10 0.17 0.97 -0.75 4.35 4.83 3i2bL1 LEU 31 HB2 0.14 0.02 -0.00 -0.04 1.64 1.76 3i2bL1 LEU 31 HB3 0.07 -0.11 -0.01 -0.04 1.64 1.55 3i2bL1 LEU 31 HG 0.14 -0.09 -0.16 -0.04 1.64 1.50 3i2bL1 LEU 31 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.76 3i2bL1 LEU 31 HD23 0.04 0.04 -0.09 -0.04 0.89 0.84 3i2bL1 SER 32 H 0.05 0.06 0.16 -0.55 8.46 8.17 3i2bL1 SER 32 HA 0.04 0.24 0.54 -0.75 4.49 4.55 3i2bL1 SER 32 HB2 0.02 0.02 0.19 -0.04 3.95 4.14 3i2bL1 SER 32 HB3 0.03 0.14 0.16 -0.04 3.93 4.22 3i2bL1 ASP 33 H 0.02 0.21 0.18 -0.55 8.40 8.26 3i2bL1 ASP 33 HA 0.04 0.17 0.48 -0.75 4.63 4.56 3i2bL1 ASP 33 HB2 0.01 -0.03 0.14 -0.04 2.71 2.78 3i2bL1 ASP 33 HB3 0.01 0.06 0.06 -0.04 2.70 2.79 3i2bL1 GLU 34 H 0.02 0.05 -0.12 -0.55 8.60 8.00 3i2bL1 GLU 34 HA 0.01 0.16 0.48 -0.75 4.29 4.19 3i2bL1 GLU 35 H 0.02 0.02 -0.15 -0.55 8.60 7.94 3i2bL1 GLU 35 HA -0.01 0.09 0.47 -0.75 4.29 4.09 3i2bL1 GLU 35 HB2 0.02 -0.11 0.15 -0.04 2.09 2.11 3i2bL1 GLU 35 HB3 -0.00 0.05 -0.03 -0.04 1.99 1.97 3i2bL1 GLU 35 HG2 -0.01 0.06 0.05 -0.04 2.34 2.39 3i2bL1 GLU 35 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 3i2bL1 ASN 36 H 0.06 0.61 -0.28 -0.55 8.53 8.37 3i2bL1 ASN 36 HA 0.11 -0.02 0.43 -0.75 4.76 4.52 3i2bL1 ASN 36 HB2 0.12 0.11 0.09 -0.04 2.88 3.16 3i2bL1 ASN 36 HB3 0.24 0.08 0.01 -0.04 2.79 3.08 3i2bL1 ASN 36 HD21 0.19 0.29 0.03 -0.04 7.03 7.49 3i2bL1 ASN 36 HD22 0.12 0.08 -0.27 -0.04 7.74 7.62 3i2bL1 LEU 37 H 0.05 0.34 -0.33 -0.55 8.37 7.88 3i2bL1 LEU 37 HA 0.07 0.11 0.55 -0.75 4.35 4.34 3i2bL1 LEU 37 HB2 0.03 0.10 0.14 -0.04 1.64 1.87 3i2bL1 LEU 37 HB3 0.02 0.09 0.17 -0.04 1.64 1.88 3i2bL1 LEU 37 HG 0.01 -0.02 -0.13 -0.04 1.64 1.46 3i2bL1 LEU 37 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 3i2bL1 LEU 37 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3i2bL1 LYS 38 H 0.00 0.41 -0.07 -0.55 8.42 8.20 3i2bL1 LYS 38 HA -0.01 0.04 0.37 -0.75 4.32 3.96 3i2bL1 LEU 39 H -0.10 0.45 -0.20 -0.55 8.37 7.98 3i2bL1 LEU 39 HA -0.16 0.07 0.41 -0.75 4.35 3.92 3i2bL1 LEU 39 HB2 -0.25 -0.03 0.05 -0.04 1.64 1.37 3i2bL1 LEU 39 HB3 -0.50 0.03 0.09 -0.04 1.64 1.22 3i2bL1 LEU 39 HG -1.21 0.01 -0.34 -0.04 1.64 0.06 3i2bL1 LEU 39 HD13 -0.21 -0.00 0.02 -0.04 0.93 0.70 3i2bL1 LEU 39 HD23 -0.47 -0.03 -0.07 -0.04 0.89 0.28 3i2bL1 PHE 40 H -0.01 0.48 -0.10 -0.55 8.34 8.17 3i2bL1 PHE 40 HA 0.01 0.12 0.74 -0.75 4.62 4.73 3i2bL1 PHE 40 HB2 0.03 0.32 0.04 -0.04 3.15 3.49 3i2bL1 PHE 40 HB3 0.01 -0.14 -0.10 -0.04 3.06 2.80 3i2bL1 PHE 40 HD2 0.04 0.09 -0.07 -0.04 7.28 7.30 3i2bL1 PHE 40 HE2 0.04 -0.11 -0.14 -0.04 7.38 7.13 3i2bL1 PHE 40 HZ 0.03 -0.03 -0.16 -0.04 7.32 7.12 3i2bL1 GLY 41 H 0.07 0.43 -0.19 -0.55 8.43 8.19 3i2bL1 GLY 41 HA2 0.03 0.18 0.34 -0.51 4.01 4.05 3i2bL1 GLY 41 HA3 0.03 -0.06 0.36 -0.51 4.01 3.84 3i2bL1 LYS 42 H 0.00 0.15 0.23 -0.55 8.42 8.24 3i2bL1 LYS 42 HA -0.02 0.07 0.33 -0.75 4.32 3.95 3i2bL1 CYS 43 H -0.02 0.32 -0.14 -0.55 8.50 8.11 3i2bL1 CYS 43 HA -0.35 0.04 0.45 -0.75 4.58 3.97 3i2bL1 CYS 43 HB2 0.07 0.28 0.09 -0.04 2.97 3.37 3i2bL1 CYS 43 HB3 -0.03 -0.12 0.09 -0.04 2.97 2.87 3i2bL1 ASN 44 H 0.04 0.53 -0.66 -0.55 8.53 7.90 3i2bL1 ASN 44 HA 0.03 0.18 0.66 -0.75 4.76 4.88 3i2bL1 ASN 44 HB2 0.21 -0.04 -0.06 -0.04 2.88 2.95 3i2bL1 ASN 44 HB3 0.09 0.16 -0.03 -0.04 2.79 2.97 3i2bL1 ASN 44 HD21 0.10 -0.13 -0.01 -0.04 7.03 6.95 3i2bL1 ASN 44 HD22 0.14 0.51 0.16 -0.04 7.74 8.51 3i2bL1 ASN 45 H 0.00 0.45 -0.30 -0.55 8.53 8.14 3i2bL1 ASN 45 HA 0.01 0.01 0.36 -0.75 4.76 4.39 3i2bL1 ASN 45 HB2 -0.01 0.08 0.17 -0.04 2.88 3.08 3i2bL1 ASN 45 HB3 0.04 0.01 0.04 -0.04 2.79 2.84 3i2bL1 ASN 45 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 3i2bL1 ASN 45 HD22 0.04 0.43 -0.03 -0.04 7.74 8.14 3i2bL1 PRO 46 HA -0.03 0.13 0.26 -0.51 4.44 4.29 3i2bL1 PRO 46 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.27 3i2bL1 PRO 46 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 3i2bL1 PRO 46 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 3i2bL1 PRO 46 HG3 -0.02 0.05 0.10 -0.04 2.03 2.13 3i2bL1 PRO 46 HD2 -0.00 0.04 0.21 -0.04 3.68 3.88 3i2bL1 PRO 46 HD3 0.00 0.15 0.19 -0.04 3.65 3.96 3i2bL1 ASN 47 H 0.00 0.07 -0.19 -0.55 8.53 7.87 3i2bL1 ASN 47 HA -0.01 0.16 0.66 -0.75 4.76 4.82 3i2bL1 ASN 47 HB2 0.00 0.00 0.04 -0.04 2.88 2.89 3i2bL1 ASN 47 HB3 0.00 -0.00 0.14 -0.04 2.79 2.88 3i2bL1 ASN 47 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 3i2bL1 ASN 47 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 3i2bL1 GLY 48 H 0.02 0.40 -0.41 -0.55 8.43 7.89 3i2bL1 GLY 48 HA2 0.03 0.09 0.27 -0.51 4.01 3.89 3i2bL1 GLY 48 HA3 -0.00 0.06 0.48 -0.51 4.01 4.03 3i2bL1 HIS 49 H -0.17 0.58 0.43 -0.55 8.41 8.70 3i2bL1 HIS 49 HA -0.05 0.10 0.42 -0.75 4.63 4.34 3i2bL1 HIS 49 HB2 -0.09 -0.07 0.25 -0.04 3.26 3.31 3i2bL1 HIS 49 HB3 -0.05 0.10 0.04 -0.04 3.20 3.25 3i2bL1 HIS 49 HD2 -0.32 0.06 -0.02 -0.04 6.97 6.65 3i2bL1 HIS 49 HE1 -0.37 -0.02 -0.01 -0.04 7.75 7.30 3i2bL1 GLY 50 H -0.12 0.22 0.26 -0.55 8.43 8.25 3i2bL1 GLY 50 HA2 -0.30 0.12 1.07 -0.51 4.01 4.38 3i2bL1 GLY 50 HA3 -0.17 0.04 0.38 -0.51 4.01 3.75 3i2bL1 HIS 51 H -0.16 0.72 0.46 -0.55 8.41 8.89 3i2bL1 HIS 51 HA -0.18 0.10 0.90 -0.75 4.63 4.70 3i2bL1 HIS 51 HB2 -1.14 -0.07 0.05 -0.04 3.26 2.05 3i2bL1 HIS 51 HB3 -0.63 0.25 0.03 -0.04 3.20 2.80 3i2bL1 HIS 51 HD2 -0.48 -0.01 -0.14 -0.04 6.97 6.29 3i2bL1 HIS 51 HE1 0.10 -0.06 -0.03 -0.04 7.75 7.71 3i2bL1 ASN 52 H -0.08 0.15 0.15 -0.55 8.53 8.19 3i2bL1 ASN 52 HA -0.12 0.16 0.86 -0.75 4.76 4.91 3i2bL1 ASN 52 HB2 -0.08 -0.04 0.21 -0.04 2.88 2.93 3i2bL1 ASN 52 HB3 -0.07 0.04 0.03 -0.04 2.79 2.75 3i2bL1 ASN 52 HD21 -0.03 0.01 0.00 -0.04 7.03 6.97 3i2bL1 ASN 52 HD22 -0.04 -0.02 0.04 -0.04 7.74 7.69 3i2bL1 TYR 53 H -0.24 0.42 0.12 -0.55 8.29 8.04 3i2bL1 TYR 53 HA -0.23 0.27 0.68 -0.75 4.56 4.52 3i2bL1 TYR 53 HB2 -1.91 -0.00 0.11 -0.04 3.06 1.22 3i2bL1 TYR 53 HB3 -0.55 -0.01 -0.05 -0.04 2.98 2.33 3i2bL1 TYR 53 HD2 -0.34 0.04 -0.06 -0.04 7.15 6.76 3i2bL1 TYR 53 HE2 -0.16 -0.05 -0.05 -0.04 6.85 6.55 3i2bL1 LYS 54 H 0.05 0.51 0.36 -0.55 8.42 8.79 3i2bL1 LYS 54 HA 0.02 0.26 0.96 -0.75 4.32 4.80 3i2bL1 LYS 54 HB2 -0.10 -0.07 0.15 -0.04 1.87 1.81 3i2bL1 LYS 54 HB3 -0.08 0.00 0.01 -0.04 1.79 1.68 3i2bL1 LYS 54 HG2 -0.07 0.04 -0.04 -0.04 1.46 1.35 3i2bL1 LYS 54 HG3 -0.10 0.07 -0.17 -0.04 1.46 1.21 3i2bL1 LYS 54 HD2 -0.32 -0.03 -0.06 -0.04 1.69 1.24 3i2bL1 LYS 54 HD3 -0.19 -0.01 -0.07 -0.04 1.68 1.37 3i2bL1 LYS 54 HE2 -0.12 -0.02 -0.05 -0.04 2.99 2.75 3i2bL1 LYS 54 HE3 -0.08 -0.00 -0.08 -0.04 2.99 2.79 3i2bL1 VAL 55 H 0.13 0.78 0.34 -0.55 8.24 8.94 3i2bL1 VAL 55 HA 0.21 0.30 1.14 -0.75 4.13 5.03 3i2bL1 VAL 55 HB 0.19 -0.05 0.06 -0.04 2.12 2.28 3i2bL1 VAL 55 HG13 0.16 -0.01 -0.19 -0.04 0.97 0.89 3i2bL1 VAL 55 HG23 0.35 -0.00 -0.25 -0.04 0.95 1.01 3i2bL1 VAL 56 H 0.18 0.67 0.33 -0.55 8.24 8.88 3i2bL1 VAL 56 HA 0.11 0.31 1.06 -0.75 4.13 4.86 3i2bL1 VAL 56 HB 0.16 -0.05 0.11 -0.04 2.12 2.30 3i2bL1 VAL 56 HG13 0.10 -0.01 -0.28 -0.04 0.97 0.75 3i2bL1 VAL 56 HG23 0.19 -0.00 -0.16 -0.04 0.95 0.93 3i2bL1 VAL 57 H 0.08 0.62 0.29 -0.55 8.24 8.69 3i2bL1 VAL 57 HA 0.08 0.23 1.07 -0.75 4.13 4.76 3i2bL1 VAL 57 HB 0.05 -0.02 0.16 -0.04 2.12 2.27 3i2bL1 VAL 57 HG13 -0.00 0.00 -0.16 -0.04 0.97 0.77 3i2bL1 VAL 57 HG23 0.07 -0.00 -0.12 -0.04 0.95 0.85 3i2bL1 THR 58 H 0.08 0.75 0.41 -0.55 8.28 8.97 3i2bL1 THR 58 HA 0.07 0.34 1.22 -0.75 4.39 5.27 3i2bL1 THR 58 HB 0.21 -0.09 0.13 -0.04 4.32 4.52 3i2bL1 THR 58 HG23 0.14 0.02 -0.19 -0.04 1.22 1.15 3i2bL1 VAL 59 H 0.05 0.63 0.43 -0.55 8.24 8.80 3i2bL1 VAL 59 HA -0.03 0.19 1.05 -0.75 4.13 4.59 3i2bL1 VAL 59 HB 0.01 0.11 0.06 -0.04 2.12 2.26 3i2bL1 VAL 59 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.69 3i2bL1 VAL 59 HG23 0.04 -0.00 -0.07 -0.04 0.95 0.87 3i2bL1 HIS 60 H 0.10 0.69 0.38 -0.55 8.41 9.03 3i2bL1 HIS 60 HA -0.04 0.21 0.94 -0.75 4.63 4.99 3i2bL1 HIS 60 HB2 -0.14 -0.03 0.09 -0.04 3.26 3.15 3i2bL1 HIS 60 HB3 -0.20 -0.07 -0.13 -0.04 3.20 2.76 3i2bL1 HIS 60 HD2 -0.49 -0.06 -0.10 -0.04 6.97 6.27 3i2bL1 HIS 60 HE1 0.06 0.04 -0.16 -0.04 7.75 7.65 3i2bL1 GLY 61 H -0.00 0.42 0.38 -0.55 8.43 8.68 3i2bL1 GLY 61 HA2 -0.11 0.04 0.37 -0.51 4.01 3.80 3i2bL1 GLY 61 HA3 -0.00 0.17 0.63 -0.51 4.01 4.29 3i2bL1 GLU 62 H -0.03 0.15 0.18 -0.55 8.60 8.35 3i2bL1 GLU 62 HA -0.03 0.15 0.57 -0.75 4.29 4.22 3i2bL1 GLU 62 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.08 3i2bL1 GLU 62 HB3 -0.02 -0.01 -0.06 -0.04 1.99 1.87 3i2bL1 GLU 62 HG2 -0.02 0.11 -0.06 -0.04 2.34 2.34 3i2bL1 GLU 62 HG3 -0.03 -0.03 -0.15 -0.04 2.34 2.09 3i2bL1 ILE 63 H -0.02 0.80 0.35 -0.55 8.25 8.84 3i2bL1 ILE 63 HA -0.00 0.05 0.35 -0.75 4.18 3.82 3i2bL1 ILE 63 HB -0.01 -0.05 0.11 -0.04 1.89 1.90 3i2bL1 ILE 63 HG12 -0.00 -0.05 -0.18 -0.04 1.49 1.21 3i2bL1 ILE 63 HG13 -0.01 0.09 -0.12 -0.04 1.21 1.14 3i2bL1 ILE 63 HG23 -0.00 -0.00 -0.44 -0.04 0.93 0.45 3i2bL1 ILE 63 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.71 3i2bL1 ASP 64 H -0.00 0.60 0.12 -0.55 8.40 8.57 3i2bL1 ASP 64 HA -0.00 0.15 0.49 -0.75 4.63 4.51 3i2bL1 ASP 64 HB2 0.00 0.20 0.16 -0.04 2.71 3.03 3i2bL1 ASP 64 HB3 0.00 -0.19 0.23 -0.04 2.70 2.71 3i2bL1 PRO 65 HA -0.00 0.12 0.36 -0.51 4.44 4.40 3i2bL1 PRO 65 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.25 3i2bL1 PRO 65 HB3 -0.00 0.10 0.13 -0.04 2.02 2.20 3i2bL1 PRO 65 HG2 -0.00 -0.05 0.05 -0.04 2.03 1.99 3i2bL1 PRO 65 HG3 -0.00 0.08 0.08 -0.04 2.03 2.14 3i2bL1 PRO 65 HD2 -0.00 0.02 0.24 -0.04 3.68 3.90 3i2bL1 PRO 65 HD3 -0.01 0.28 0.27 -0.04 3.65 4.15 3i2bL1 ALA 66 H -0.00 0.04 -0.21 -0.55 8.40 7.68 3i2bL1 ALA 66 HA -0.00 0.17 0.66 -0.75 4.34 4.42 3i2bL1 ALA 66 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.42 3i2bL1 THR 67 H -0.00 0.01 -0.13 -0.55 8.28 7.61 3i2bL1 THR 67 HA -0.00 0.25 0.57 -0.75 4.39 4.45 3i2bL1 THR 67 HB 0.00 0.00 0.04 -0.04 4.32 4.32 3i2bL1 THR 67 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.10 3i2bL1 GLY 68 H -0.00 0.63 -0.02 -0.55 8.43 8.49 3i2bL1 GLY 68 HA2 -0.00 0.06 0.22 -0.51 4.01 3.77 3i2bL1 GLY 68 HA3 0.00 0.09 0.53 -0.51 4.01 4.13 3i2bL1 MET 69 H 0.00 0.04 -0.17 -0.55 8.47 7.80 3i2bL1 MET 69 HA 0.01 0.21 0.86 -0.75 4.52 4.84 3i2bL1 MET 69 HB2 0.01 -0.07 -0.20 -0.04 2.15 1.85 3i2bL1 MET 69 HB3 0.01 0.02 -0.13 -0.04 2.03 1.89 3i2bL1 MET 69 HG2 0.01 0.12 -0.29 -0.04 2.63 2.43 3i2bL1 MET 69 HG3 0.00 0.18 -0.32 -0.04 2.56 2.38 3i2bL1 MET 69 HE3 0.00 -0.00 -0.06 -0.04 2.10 1.99 3i2bL1 VAL 70 H 0.01 0.15 0.08 -0.55 8.24 7.93 3i2bL1 VAL 70 HA 0.01 0.36 0.65 -0.75 4.13 4.39 3i2bL1 VAL 70 HB 0.02 -0.08 -0.01 -0.04 2.12 2.01 3i2bL1 VAL 70 HG13 0.03 -0.00 -0.44 -0.04 0.97 0.52 3i2bL1 VAL 70 HG23 0.01 0.04 -0.31 -0.04 0.95 0.65 3i2bL1 MET 71 H 0.02 0.13 0.01 -0.55 8.47 8.09 3i2bL1 MET 71 HA 0.03 0.18 0.55 -0.75 4.52 4.52 3i2bL1 MET 71 HB2 0.04 0.14 -0.18 -0.04 2.15 2.11 3i2bL1 MET 71 HB3 0.04 -0.06 -0.13 -0.04 2.03 1.85 3i2bL1 MET 71 HG2 0.06 0.11 -0.31 -0.04 2.63 2.45 3i2bL1 MET 71 HG3 0.08 -0.03 0.04 -0.04 2.56 2.61 3i2bL1 MET 71 HE3 0.03 0.02 -0.03 -0.04 2.10 2.08 3i2bL1 ASN 72 H 0.03 0.20 0.07 -0.55 8.53 8.29 3i2bL1 ASN 72 HA 0.00 0.10 0.54 -0.75 4.76 4.65 3i2bL1 ASN 72 HB2 0.00 0.11 0.14 -0.04 2.88 3.09 3i2bL1 ASN 72 HB3 -0.01 -0.06 0.15 -0.04 2.79 2.82 3i2bL1 ASN 72 HD21 -0.02 0.06 0.01 -0.04 7.03 7.04 3i2bL1 ASN 72 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 3i2bL1 LEU 73 H -0.00 0.23 0.24 -0.55 8.37 8.29 3i2bL1 LEU 73 HA 0.01 0.10 0.38 -0.75 4.35 4.09 3i2bL1 LEU 73 HB2 -0.00 -0.00 0.13 -0.04 1.64 1.72 3i2bL1 LEU 73 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 3i2bL1 LEU 73 HG 0.01 0.07 0.06 -0.04 1.64 1.74 3i2bL1 LEU 73 HD13 0.01 0.01 0.07 -0.04 0.93 0.98 3i2bL1 LEU 73 HD23 0.01 0.01 0.02 -0.04 0.89 0.90 3i2bL1 ALA 74 H -0.03 0.12 -0.08 -0.55 8.40 7.86 3i2bL1 ALA 74 HA -0.04 0.13 0.60 -0.75 4.34 4.27 3i2bL1 ALA 74 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 3i2bL1 ASP 75 H -0.07 0.14 -0.45 -0.55 8.40 7.46 3i2bL1 ASP 75 HA -0.36 0.14 0.58 -0.75 4.63 4.23 3i2bL1 ASP 75 HB2 -0.04 0.14 0.15 -0.04 2.71 2.91 3i2bL1 ASP 75 HB3 -0.23 0.07 -0.00 -0.04 2.70 2.49 3i2bL1 LEU 76 H -0.02 0.35 -0.06 -0.55 8.37 8.09 3i2bL1 LEU 76 HA 0.23 0.08 0.40 -0.75 4.35 4.32 3i2bL1 LEU 76 HB2 0.08 0.03 0.02 -0.04 1.64 1.73 3i2bL1 LEU 76 HB3 0.03 0.06 0.10 -0.04 1.64 1.79 3i2bL1 LEU 76 HG 0.05 -0.01 -0.17 -0.04 1.64 1.47 3i2bL1 LEU 76 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.96 3i2bL1 LEU 76 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 3i2bL1 LYS 77 H -0.03 0.57 -0.16 -0.55 8.42 8.24 3i2bL1 LYS 77 HA 0.00 0.02 0.36 -0.75 4.32 3.95 3i2bL1 LYS 77 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 3i2bL1 LYS 77 HB3 -0.04 0.04 0.16 -0.04 1.79 1.91 3i2bL1 LYS 78 H -0.14 0.38 -0.38 -0.55 8.42 7.72 3i2bL1 LYS 78 HA -0.06 0.02 0.40 -0.75 4.32 3.92 3i2bL1 TYR 79 H -0.20 0.56 -0.16 -0.55 8.29 7.94 3i2bL1 TYR 79 HA -0.04 0.07 0.47 -0.75 4.56 4.31 3i2bL1 TYR 79 HB2 -0.04 0.03 0.15 -0.04 3.06 3.16 3i2bL1 TYR 79 HB3 -0.06 -0.03 -0.02 -0.04 2.98 2.83 3i2bL1 TYR 79 HD2 -0.04 -0.07 -0.14 -0.04 7.15 6.86 3i2bL1 TYR 79 HE2 -0.03 -0.04 -0.06 -0.04 6.85 6.68 3i2bL1 MET 80 H 0.07 0.73 -0.10 -0.55 8.47 8.63 3i2bL1 MET 80 HA 0.03 0.02 0.40 -0.75 4.52 4.22 3i2bL1 MET 80 HB2 0.04 0.09 0.08 -0.04 2.15 2.32 3i2bL1 MET 80 HB3 0.04 -0.07 -0.04 -0.04 2.03 1.92 3i2bL1 MET 80 HG2 0.04 -0.04 -0.05 -0.04 2.63 2.55 3i2bL1 MET 80 HG3 0.07 0.09 -0.00 -0.04 2.56 2.67 3i2bL1 MET 80 HE3 0.07 0.04 -0.13 -0.04 2.10 2.04 3i2bL1 GLU 81 H 0.01 0.73 -0.10 -0.55 8.60 8.70 3i2bL1 GLU 81 HA 0.01 -0.08 0.57 -0.75 4.29 4.03 3i2bL1 GLU 81 HB2 0.00 0.04 0.13 -0.04 2.09 2.22 3i2bL1 GLU 81 HB3 -0.01 0.08 0.19 -0.04 1.99 2.21 3i2bL1 GLU 81 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 3i2bL1 GLU 81 HG3 -0.00 0.00 -0.11 -0.04 2.34 2.19 3i2bL1 GLU 82 H 0.02 0.52 -0.29 -0.55 8.60 8.30 3i2bL1 GLU 82 HA -0.00 0.02 0.36 -0.75 4.29 3.92 3i2bL1 GLU 82 HB2 0.02 0.21 0.18 -0.04 2.09 2.47 3i2bL1 GLU 82 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 3i2bL1 GLU 82 HG2 0.00 -0.00 0.06 -0.04 2.34 2.35 3i2bL1 GLU 82 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 3i2bL1 ALA 83 H -0.00 0.37 -0.15 -0.55 8.40 8.07 3i2bL1 ALA 83 HA -0.07 0.14 0.43 -0.75 4.34 4.08 3i2bL1 ALA 83 HB3 -0.07 -0.02 -0.07 -0.04 1.41 1.21 3i2bL1 ILE 84 H -0.03 0.27 -0.25 -0.55 8.25 7.69 3i2bL1 ILE 84 HA -0.10 0.18 0.88 -0.75 4.18 4.38 3i2bL1 ILE 84 HB -0.01 0.12 0.09 -0.04 1.89 2.05 3i2bL1 ILE 84 HG12 -0.01 0.01 -0.18 -0.04 1.49 1.27 3i2bL1 ILE 84 HG13 -0.02 -0.07 -0.41 -0.04 1.21 0.67 3i2bL1 ILE 84 HG23 -0.11 -0.02 -0.22 -0.04 0.93 0.53 3i2bL1 ILE 84 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 3i2bL1 MET 85 H -0.02 0.32 0.18 -0.55 8.47 8.40 3i2bL1 MET 85 HA -0.05 -0.03 0.29 -0.75 4.52 3.97 3i2bL1 MET 85 HB2 0.01 0.07 0.26 -0.04 2.15 2.46 3i2bL1 MET 85 HB3 0.03 0.00 0.04 -0.04 2.03 2.07 3i2bL1 MET 85 HG2 0.04 0.02 0.01 -0.04 2.63 2.66 3i2bL1 MET 85 HG3 0.05 -0.02 0.03 -0.04 2.56 2.58 3i2bL1 MET 85 HE3 0.12 0.01 0.09 -0.04 2.10 2.28 3i2bL1 GLN 86 H -0.01 0.57 0.09 -0.55 8.47 8.57 3i2bL1 GLN 86 HA 0.00 0.01 0.41 -0.75 4.36 4.03 3i2bL1 GLN 86 HB2 -0.01 0.16 0.14 -0.04 2.15 2.41 3i2bL1 GLN 86 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.95 3i2bL1 GLN 86 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 3i2bL1 GLN 86 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 3i2bL1 GLN 86 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.84 3i2bL1 GLN 86 HE22 -0.00 -0.05 -0.16 -0.04 7.69 7.44 3i2bL1 PRO 87 HA 0.01 0.10 0.43 -0.51 4.44 4.48 3i2bL1 PRO 87 HB2 0.12 -0.04 -0.10 -0.04 2.28 2.21 3i2bL1 PRO 87 HB3 0.07 -0.02 0.02 -0.04 2.02 2.04 3i2bL1 PRO 87 HG2 0.01 0.08 -0.24 -0.04 2.03 1.84 3i2bL1 PRO 87 HG3 0.02 0.10 -0.16 -0.04 2.03 1.94 3i2bL1 PRO 87 HD2 -0.03 -0.12 -0.61 -0.04 3.68 2.87 3i2bL1 PRO 87 HD3 -0.01 0.23 -0.03 -0.04 3.65 3.80 3i2bL1 LEU 88 H -0.14 0.39 -0.28 -0.55 8.37 7.80 3i2bL1 LEU 88 HA -0.12 0.13 0.73 -0.75 4.35 4.34 3i2bL1 LEU 88 HB2 -0.89 0.13 -0.00 -0.04 1.64 0.84 3i2bL1 LEU 88 HB3 -0.77 -0.14 -0.05 -0.04 1.64 0.64 3i2bL1 LEU 88 HG -0.10 0.08 -0.13 -0.04 1.64 1.45 3i2bL1 LEU 88 HD13 -0.31 -0.04 -0.06 -0.04 0.93 0.48 3i2bL1 LEU 88 HD23 -0.18 0.01 -0.17 -0.04 0.89 0.49 3i2bL1 ASP 89 H -0.06 0.60 0.10 -0.55 8.40 8.49 3i2bL1 ASP 89 HA 0.21 -0.07 0.31 -0.75 4.63 4.32 3i2bL1 ASP 89 HB2 0.11 -0.08 0.18 -0.04 2.71 2.88 3i2bL1 ASP 89 HB3 0.11 0.15 0.16 -0.04 2.70 3.08 3i2bL1 HIS 90 H 0.04 0.43 0.49 -0.55 8.41 8.83 3i2bL1 HIS 90 HA 0.07 -0.04 0.38 -0.75 4.63 4.29 3i2bL1 HIS 90 HB2 0.04 0.18 0.05 -0.04 3.26 3.50 3i2bL1 HIS 90 HB3 0.03 -0.04 0.28 -0.04 3.20 3.43 3i2bL1 HIS 90 HD2 0.03 -0.01 0.03 -0.04 6.97 6.98 3i2bL1 HIS 90 HE1 0.05 -0.02 0.02 -0.04 7.75 7.76 3i2bL1 LYS 91 H 0.08 0.35 0.19 -0.55 8.42 8.48 3i2bL1 LYS 91 HA 0.05 0.14 0.85 -0.75 4.32 4.62 3i2bL1 LYS 91 HB2 0.02 0.10 -0.10 -0.04 1.87 1.84 3i2bL1 LYS 91 HB3 0.02 -0.08 -0.10 -0.04 1.79 1.60 3i2bL1 LYS 91 HG2 0.05 0.13 -0.91 -0.04 1.46 0.69 3i2bL1 LYS 91 HG3 0.01 0.24 -0.35 -0.04 1.46 1.32 3i2bL1 LYS 91 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.58 3i2bL1 LYS 91 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.60 3i2bL1 LYS 91 HE2 0.04 -0.09 -0.04 -0.04 2.99 2.85 3i2bL1 LYS 91 HE3 0.04 0.17 -0.15 -0.04 2.99 3.02 3i2bL1 ASN 92 H 0.03 0.22 0.14 -0.55 8.53 8.37 3i2bL1 ASN 92 HA 0.01 0.14 0.91 -0.75 4.76 5.07 3i2bL1 ASN 92 HB2 0.02 0.08 0.08 -0.04 2.88 3.02 3i2bL1 ASN 92 HB3 0.02 -0.02 0.18 -0.04 2.79 2.93 3i2bL1 ASN 92 HD21 0.02 0.07 -0.07 -0.04 7.03 7.00 3i2bL1 ASN 92 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 3i2bL1 LEU 93 H -0.02 0.71 0.30 -0.55 8.37 8.81 3i2bL1 LEU 93 HA -0.04 0.10 0.27 -0.75 4.35 3.92 3i2bL1 LEU 93 HB2 -0.18 -0.07 0.26 -0.04 1.64 1.61 3i2bL1 LEU 93 HB3 -0.55 -0.00 0.06 -0.04 1.64 1.10 3i2bL1 LEU 93 HG -0.10 0.17 0.11 -0.04 1.64 1.78 3i2bL1 LEU 93 HD13 -0.45 -0.02 -0.03 -0.04 0.93 0.38 3i2bL1 LEU 93 HD23 -0.15 -0.00 -0.03 -0.04 0.89 0.67 3i2bL1 ASP 94 H 0.00 0.05 -0.06 -0.55 8.40 7.84 3i2bL1 ASP 94 HA 0.07 0.19 0.21 -0.75 4.63 4.33 3i2bL1 ASP 94 HB2 0.11 -0.02 0.04 -0.04 2.71 2.80 3i2bL1 ASP 94 HB3 0.10 0.13 0.10 -0.04 2.70 2.99 3i2bL1 MET 95 H 0.04 0.01 -0.37 -0.55 8.47 7.61 3i2bL1 MET 95 HA 0.05 0.26 0.87 -0.75 4.52 4.94 3i2bL1 MET 95 HB2 0.03 -0.02 -0.02 -0.04 2.15 2.11 3i2bL1 MET 95 HB3 0.03 0.01 0.02 -0.04 2.03 2.06 3i2bL1 MET 95 HG2 0.05 0.07 -0.19 -0.04 2.63 2.52 3i2bL1 MET 95 HG3 0.04 -0.12 -0.11 -0.04 2.56 2.33 3i2bL1 MET 95 HE3 0.02 -0.00 -0.06 -0.04 2.10 2.01 3i2bL1 ASP 96 H 0.04 0.55 0.07 -0.55 8.40 8.51 3i2bL1 ASP 96 HA 0.03 0.16 0.75 -0.75 4.63 4.82 3i2bL1 ASP 96 HB2 0.03 0.07 0.07 -0.04 2.71 2.84 3i2bL1 ASP 96 HB3 0.03 0.05 0.09 -0.04 2.70 2.82 3i2bL1 VAL 97 H 0.07 0.32 -0.05 -0.55 8.24 8.02 3i2bL1 VAL 97 HA 0.05 0.24 0.86 -0.75 4.13 4.52 3i2bL1 VAL 97 HB 0.24 0.06 0.22 -0.04 2.12 2.59 3i2bL1 VAL 97 HG13 -0.10 -0.05 -0.05 -0.04 0.97 0.73 3i2bL1 VAL 97 HG23 0.00 0.04 -0.07 -0.04 0.95 0.88 3i2bL1 PRO 98 HA 0.03 0.10 0.24 -0.51 4.44 4.30 3i2bL1 PRO 98 HB2 0.05 -0.01 0.02 -0.04 2.28 2.30 3i2bL1 PRO 98 HB3 0.02 0.02 0.05 -0.04 2.02 2.08 3i2bL1 PRO 98 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 3i2bL1 PRO 98 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 3i2bL1 PRO 98 HD2 0.06 0.05 0.19 -0.04 3.68 3.94 3i2bL1 PRO 98 HD3 0.04 0.42 0.23 -0.04 3.65 4.30 3i2bL1 TYR 99 H 0.09 0.14 -0.24 -0.55 8.29 7.73 3i2bL1 TYR 99 HA -0.14 0.04 0.37 -0.75 4.56 4.08 3i2bL1 TYR 99 HB2 -0.07 0.02 0.05 -0.04 3.06 3.02 3i2bL1 TYR 99 HB3 -0.60 0.02 -0.04 -0.04 2.98 2.32 3i2bL1 TYR 99 HD2 -1.10 0.02 -0.14 -0.04 7.15 5.88 3i2bL1 TYR 99 HE2 -0.20 0.01 -0.07 -0.04 6.85 6.55 3i2bL1 PHE 100 H 0.03 0.50 -0.30 -0.55 8.34 8.02 3i2bL1 PHE 100 HA -0.17 0.06 0.74 -0.75 4.62 4.50 3i2bL1 PHE 100 HB2 -0.06 0.30 -0.01 -0.04 3.15 3.34 3i2bL1 PHE 100 HB3 -0.09 -0.04 0.07 -0.04 3.06 2.96 3i2bL1 PHE 100 HD2 -0.12 0.15 -0.17 -0.04 7.28 7.10 3i2bL1 PHE 100 HE2 -0.29 -0.01 -0.19 -0.04 7.38 6.85 3i2bL1 PHE 100 HZ -0.07 -0.01 -0.20 -0.04 7.32 6.99 3i2bL1 ALA 101 H -0.03 0.55 -0.31 -0.55 8.40 8.07 3i2bL1 ALA 101 HA 0.03 0.14 0.48 -0.75 4.34 4.25 3i2bL1 ALA 101 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 3i2bL1 ASP 102 H -0.14 0.21 -0.21 -0.55 8.40 7.72 3i2bL1 ASP 102 HA -0.10 0.18 0.83 -0.75 4.63 4.79 3i2bL1 ASP 102 HB2 -0.11 -0.06 0.17 -0.04 2.71 2.67 3i2bL1 ASP 102 HB3 -0.08 0.02 -0.03 -0.04 2.70 2.57 3i2bL1 VAL 103 H -0.12 0.31 -0.26 -0.55 8.24 7.62 3i2bL1 VAL 103 HA -0.08 0.07 0.88 -0.75 4.13 4.25 3i2bL1 VAL 103 HB -0.39 0.09 0.04 -0.04 2.12 1.81 3i2bL1 VAL 103 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 3i2bL1 VAL 103 HG23 -0.46 -0.02 -0.14 -0.04 0.95 0.30 3i2bL1 VAL 104 H 0.01 0.07 0.14 -0.55 8.24 7.92 3i2bL1 VAL 104 HA -0.19 0.21 0.50 -0.75 4.13 3.89 3i2bL1 VAL 104 HB 0.05 -0.07 0.13 -0.04 2.12 2.19 3i2bL1 VAL 104 HG13 -0.15 -0.02 -0.09 -0.04 0.97 0.68 3i2bL1 VAL 104 HG23 0.05 0.08 0.11 -0.04 0.95 1.15 3i2bL1 SER 105 H -0.18 0.22 0.19 -0.55 8.46 8.14 3i2bL1 SER 105 HA -0.18 0.17 0.40 -0.75 4.49 4.13 3i2bL1 SER 105 HB2 -0.41 -0.02 0.13 -0.04 3.95 3.60 3i2bL1 SER 105 HB3 -0.51 0.12 0.07 -0.04 3.93 3.56 3i2bL1 THR 106 H 0.04 0.26 -0.59 -0.55 8.28 7.44 3i2bL1 THR 106 HA 0.10 0.13 0.47 -0.75 4.39 4.34 3i2bL1 THR 106 HB 0.09 -0.07 0.05 -0.04 4.32 4.35 3i2bL1 THR 106 HG23 0.10 0.03 -0.05 -0.04 1.22 1.27 3i2bL1 THR 107 H 0.09 0.18 0.12 -0.55 8.28 8.13 3i2bL1 THR 107 HA 0.09 0.15 0.31 -0.75 4.39 4.18 3i2bL1 THR 107 HB 0.05 -0.00 0.02 -0.04 4.32 4.34 3i2bL1 THR 107 HG23 0.09 0.01 -0.07 -0.04 1.22 1.22 3i2bL1 GLU 108 H 0.06 0.09 -0.21 -0.55 8.60 7.99 3i2bL1 GLU 108 HA 0.02 0.07 0.44 -0.75 4.29 4.06 3i2bL1 GLU 108 HB2 0.04 -0.04 0.00 -0.04 2.09 2.05 3i2bL1 GLU 108 HB3 -0.00 0.07 -0.07 -0.04 1.99 1.94 3i2bL1 GLU 108 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 3i2bL1 GLU 108 HG3 0.02 0.00 0.03 -0.04 2.34 2.36 3i2bL1 ASN 109 H 0.09 0.17 -0.29 -0.55 8.53 7.95 3i2bL1 ASN 109 HA 0.08 0.06 0.46 -0.75 4.76 4.60 3i2bL1 ASN 109 HB2 0.21 0.11 0.14 -0.04 2.88 3.30 3i2bL1 ASN 109 HB3 0.38 0.04 -0.01 -0.04 2.79 3.15 3i2bL1 ASN 109 HD21 0.08 -0.08 0.06 -0.04 7.03 7.05 3i2bL1 ASN 109 HD22 0.12 0.58 0.16 -0.04 7.74 8.56 3i2bL1 VAL 110 H 0.12 0.39 -0.28 -0.55 8.24 7.92 3i2bL1 VAL 110 HA 0.35 0.09 0.45 -0.75 4.13 4.26 3i2bL1 VAL 110 HB 0.04 0.04 0.07 -0.04 2.12 2.23 3i2bL1 VAL 110 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 3i2bL1 VAL 110 HG23 -0.22 0.04 -0.15 -0.04 0.95 0.58 3i2bL1 ALA 111 H 0.08 0.46 -0.23 -0.55 8.40 8.16 3i2bL1 ALA 111 HA 0.14 0.03 0.27 -0.75 4.34 4.02 3i2bL1 ALA 111 HB3 0.08 0.03 0.02 -0.04 1.41 1.49 3i2bL1 VAL 112 H -0.07 0.40 -0.24 -0.55 8.24 7.78 3i2bL1 VAL 112 HA -0.37 -0.01 0.43 -0.75 4.13 3.42 3i2bL1 VAL 112 HB -0.09 0.07 0.10 -0.04 2.12 2.16 3i2bL1 VAL 112 HG13 -0.14 -0.00 -0.12 -0.04 0.97 0.67 3i2bL1 VAL 112 HG23 -0.84 0.04 0.02 -0.04 0.95 0.13 3i2bL1 TYR 113 H 0.15 0.55 -0.24 -0.55 8.29 8.19 3i2bL1 TYR 113 HA -0.37 0.00 0.38 -0.75 4.56 3.82 3i2bL1 TYR 113 HB2 -0.43 -0.00 0.07 -0.04 3.06 2.65 3i2bL1 TYR 113 HB3 0.04 0.10 0.19 -0.04 2.98 3.27 3i2bL1 TYR 113 HD2 -0.81 -0.00 -0.07 -0.04 7.15 6.22 3i2bL1 TYR 113 HE2 -0.19 0.01 -0.05 -0.04 6.85 6.57 3i2bL1 ILE 114 H 0.15 0.57 -0.16 -0.55 8.25 8.26 3i2bL1 ILE 114 HA -0.17 0.13 0.34 -0.75 4.18 3.72 3i2bL1 ILE 114 HB 0.14 0.05 0.08 -0.04 1.89 2.12 3i2bL1 ILE 114 HG12 0.06 0.06 -0.03 -0.04 1.49 1.55 3i2bL1 ILE 114 HG13 0.23 0.10 0.02 -0.04 1.21 1.52 3i2bL1 ILE 114 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 3i2bL1 ILE 114 HD13 0.15 -0.04 -0.15 -0.04 0.88 0.81 3i2bL1 TRP 115 H 0.27 0.59 -0.15 -0.55 7.97 8.13 3i2bL1 TRP 115 HA -0.00 -0.04 0.35 -0.75 4.62 4.18 3i2bL1 TRP 115 HB2 0.24 -0.02 0.08 -0.04 3.23 3.49 3i2bL1 TRP 115 HB3 0.14 0.13 0.18 -0.04 3.23 3.64 3i2bL1 TRP 115 HD1 0.10 0.07 -0.28 -0.04 7.22 7.07 3i2bL1 TRP 115 HE1 0.02 0.04 -0.07 -0.04 10.20 10.15 3i2bL1 TRP 115 HE3 0.01 -0.00 -0.15 -0.04 7.59 7.41 3i2bL1 TRP 115 HZ2 -0.10 0.05 -0.14 -0.04 7.44 7.21 3i2bL1 TRP 115 HZ3 -0.20 0.04 -0.60 -0.04 7.13 6.33 3i2bL1 TRP 115 HH2 -0.19 0.23 -0.34 -0.04 7.19 6.84 3i2bL1 ASP 116 H 0.14 0.62 -0.17 -0.55 8.40 8.44 3i2bL1 ASP 116 HA 0.10 -0.03 0.28 -0.75 4.63 4.23 3i2bL1 ASP 116 HB2 -0.17 0.13 0.15 -0.04 2.71 2.78 3i2bL1 ASP 116 HB3 -0.07 -0.04 -0.01 -0.04 2.70 2.54 3i2bL1 ASN 117 H -0.33 0.64 -0.08 -0.55 8.53 8.21 3i2bL1 ASN 117 HA -0.24 -0.00 0.54 -0.75 4.76 4.30 3i2bL1 ASN 117 HB2 -0.40 0.10 0.21 -0.04 2.88 2.75 3i2bL1 ASN 117 HB3 -0.23 -0.07 0.04 -0.04 2.79 2.48 3i2bL1 ASN 117 HD21 -0.23 -0.11 0.01 -0.04 7.03 6.66 3i2bL1 ASN 117 HD22 -0.26 0.45 0.13 -0.04 7.74 8.02 3i2bL1 LEU 118 H -0.20 0.59 -0.14 -0.55 8.37 8.08 3i2bL1 LEU 118 HA -0.19 0.01 0.55 -0.75 4.35 3.97 3i2bL1 LEU 118 HB2 -0.31 0.16 0.14 -0.04 1.64 1.59 3i2bL1 LEU 118 HB3 -0.29 -0.11 -0.04 -0.04 1.64 1.16 3i2bL1 LEU 118 HG -0.11 0.14 -0.03 -0.04 1.64 1.60 3i2bL1 LEU 118 HD13 -0.07 -0.04 -0.14 -0.04 0.93 0.64 3i2bL1 LEU 118 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.64 3i2bL1 GLN 119 H -0.34 0.66 0.02 -0.55 8.47 8.27 3i2bL1 GLN 119 HA -0.31 -0.01 0.53 -0.75 4.36 3.82 3i2bL1 GLN 119 HB2 -0.16 0.09 0.08 -0.04 2.15 2.11 3i2bL1 GLN 119 HB3 -0.13 -0.04 0.04 -0.04 2.02 1.85 3i2bL1 GLN 119 HG2 -1.08 0.08 -0.02 -0.04 2.40 1.34 3i2bL1 GLN 119 HG3 -0.13 -0.03 -0.04 -0.04 2.39 2.15 3i2bL1 GLN 119 HE21 -0.20 -0.05 0.02 -0.04 6.97 6.70 3i2bL1 GLN 119 HE22 0.01 0.03 -0.04 -0.04 7.69 7.64 3i2bL1 LYS 120 H -0.16 0.31 -0.48 -0.55 8.42 7.54 3i2bL1 LYS 120 HA -0.09 0.02 0.54 -0.75 4.32 4.04 3i2bL1 LYS 120 HB2 -0.12 0.28 0.18 -0.04 1.87 2.17 3i2bL1 LYS 120 HB3 -0.08 -0.06 -0.05 -0.04 1.79 1.56 3i2bL1 LYS 120 HG2 -0.05 -0.07 0.05 -0.04 1.46 1.34 3i2bL1 LYS 120 HG3 -0.07 0.00 0.03 -0.04 1.46 1.38 3i2bL1 LYS 120 HD2 -0.12 0.06 0.05 -0.04 1.69 1.64 3i2bL1 LYS 120 HD3 -0.06 -0.05 0.01 -0.04 1.68 1.53 3i2bL1 LYS 120 HE2 -0.07 0.03 -0.06 -0.04 2.99 2.84 3i2bL1 LYS 120 HE3 -0.10 -0.04 -0.06 -0.04 2.99 2.76 3i2bL1 VAL 121 H -0.18 0.20 -0.11 -0.55 8.24 7.61 3i2bL1 VAL 121 HA -0.10 0.21 1.02 -0.75 4.13 4.51 3i2bL1 VAL 121 HB 0.01 -0.08 0.06 -0.04 2.12 2.07 3i2bL1 VAL 121 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 3i2bL1 VAL 121 HG23 -0.11 0.02 0.02 -0.04 0.95 0.84 3i2bL1 LEU 122 H -0.31 0.55 0.11 -0.55 8.37 8.16 3i2bL1 LEU 122 HA -0.76 0.05 0.62 -0.75 4.35 3.51 3i2bL1 LEU 122 HB2 -0.33 0.08 0.07 -0.04 1.64 1.42 3i2bL1 LEU 122 HB3 -0.29 0.02 0.05 -0.04 1.64 1.38 3i2bL1 LEU 122 HG -0.41 0.02 0.02 -0.04 1.64 1.23 3i2bL1 LEU 122 HD13 -0.24 -0.04 -0.10 -0.04 0.93 0.51 3i2bL1 LEU 122 HD23 -0.56 -0.02 -0.03 -0.04 0.89 0.24 3i2bL1 PRO 123 HA -0.09 0.11 0.62 -0.51 4.44 4.57 3i2bL1 PRO 123 HB2 -0.04 0.05 -0.07 -0.04 2.28 2.18 3i2bL1 PRO 123 HB3 -0.04 0.01 0.11 -0.04 2.02 2.06 3i2bL1 PRO 123 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.03 3i2bL1 PRO 123 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 3i2bL1 PRO 123 HD2 -0.17 0.01 0.18 -0.04 3.68 3.67 3i2bL1 PRO 123 HD3 -0.30 0.16 0.22 -0.04 3.65 3.68 3i2bL1 VAL 124 H -0.05 0.10 0.15 -0.55 8.24 7.89 3i2bL1 VAL 124 HA -0.06 0.04 0.41 -0.75 4.13 3.77 3i2bL1 VAL 124 HB -0.02 -0.03 0.16 -0.04 2.12 2.19 3i2bL1 VAL 124 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 3i2bL1 VAL 124 HG23 -0.03 0.02 0.08 -0.04 0.95 0.98 3i2bL1 GLY 125 H -0.02 0.12 0.21 -0.55 8.43 8.20 3i2bL1 GLY 125 HA2 0.08 0.02 0.29 -0.51 4.01 3.89 3i2bL1 GLY 125 HA3 0.04 0.10 0.44 -0.51 4.01 4.08 3i2bL1 VAL 126 H -0.04 0.06 -0.00 -0.55 8.24 7.70 3i2bL1 VAL 126 HA 0.13 0.34 0.85 -0.75 4.13 4.69 3i2bL1 VAL 126 HB -0.09 0.24 0.06 -0.04 2.12 2.30 3i2bL1 VAL 126 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.79 3i2bL1 VAL 126 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.72 3i2bL1 LEU 127 H -0.19 0.04 0.10 -0.55 8.37 7.77 3i2bL1 LEU 127 HA -0.21 0.04 0.46 -0.75 4.35 3.88 3i2bL1 LEU 127 HB2 -0.47 0.03 0.03 -0.04 1.64 1.19 3i2bL1 LEU 127 HB3 -0.70 -0.01 0.07 -0.04 1.64 0.96 3i2bL1 LEU 127 HG -1.14 0.00 -0.35 -0.04 1.64 0.11 3i2bL1 LEU 127 HD13 -0.26 0.02 -0.04 -0.04 0.93 0.61 3i2bL1 LEU 127 HD23 -1.48 -0.01 -0.10 -0.04 0.89 -0.75 3i2bL1 TYR 128 H -0.04 0.56 0.49 -0.55 8.29 8.76 3i2bL1 TYR 128 HA -0.18 0.20 0.90 -0.75 4.56 4.72 3i2bL1 TYR 128 HB2 -0.73 0.01 -0.15 -0.04 3.06 2.15 3i2bL1 TYR 128 HB3 -0.14 0.03 -0.11 -0.04 2.98 2.72 3i2bL1 TYR 128 HD2 -0.08 0.02 -0.10 -0.04 7.15 6.94 3i2bL1 TYR 128 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.78 3i2bL1 LYS 129 H 0.09 0.41 0.34 -0.55 8.42 8.71 3i2bL1 LYS 129 HA 0.13 0.21 0.90 -0.75 4.32 4.80 3i2bL1 LYS 129 HB2 -0.37 0.07 -0.36 -0.04 1.87 1.18 3i2bL1 LYS 129 HB3 0.09 -0.09 -0.01 -0.04 1.79 1.74 3i2bL1 LYS 129 HG2 0.03 0.02 -0.21 -0.04 1.46 1.27 3i2bL1 LYS 129 HG3 -0.12 0.01 -0.07 -0.04 1.46 1.23 3i2bL1 LYS 129 HD2 0.09 -0.03 -0.15 -0.04 1.69 1.55 3i2bL1 LYS 129 HD3 0.03 -0.03 -0.15 -0.04 1.68 1.49 3i2bL1 LYS 129 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.81 3i2bL1 LYS 129 HE3 -0.00 0.03 -0.12 -0.04 2.99 2.86 3i2bL1 VAL 130 H 0.23 0.65 0.36 -0.55 8.24 8.92 3i2bL1 VAL 130 HA 0.16 0.23 1.01 -0.75 4.13 4.78 3i2bL1 VAL 130 HB 0.41 -0.02 0.19 -0.04 2.12 2.65 3i2bL1 VAL 130 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.93 3i2bL1 VAL 130 HG23 0.28 -0.01 -0.12 -0.04 0.95 1.06 3i2bL1 LYS 131 H 0.13 0.68 0.31 -0.55 8.42 8.98 3i2bL1 LYS 131 HA 0.05 0.28 1.23 -0.75 4.32 5.12 3i2bL1 LYS 131 HB2 0.05 -0.03 -0.03 -0.04 1.87 1.83 3i2bL1 LYS 131 HB3 0.12 -0.06 0.20 -0.04 1.79 2.00 3i2bL1 LYS 131 HG2 -0.19 -0.01 -0.30 -0.04 1.46 0.93 3i2bL1 LYS 131 HG3 -0.11 0.03 -0.08 -0.04 1.46 1.26 3i2bL1 LYS 131 HD2 0.08 -0.01 -0.08 -0.04 1.69 1.64 3i2bL1 LYS 131 HD3 0.14 -0.02 -0.12 -0.04 1.68 1.64 3i2bL1 LYS 131 HE2 -0.20 0.00 -0.13 -0.04 2.99 2.62 3i2bL1 LYS 131 HE3 -0.04 -0.01 -0.11 -0.04 2.99 2.80 3i2bL1 VAL 132 H 0.02 0.68 0.37 -0.55 8.24 8.76 3i2bL1 VAL 132 HA 0.18 0.33 1.23 -0.75 4.13 5.12 3i2bL1 VAL 132 HB 0.09 -0.09 0.13 -0.04 2.12 2.21 3i2bL1 VAL 132 HG13 0.21 -0.00 -0.21 -0.04 0.97 0.92 3i2bL1 VAL 132 HG23 0.15 -0.00 -0.24 -0.04 0.95 0.82 3i2bL1 TYR 133 H 0.35 0.81 0.35 -0.55 8.29 9.25 3i2bL1 TYR 133 HA -0.01 0.20 1.08 -0.75 4.56 5.08 3i2bL1 TYR 133 HB2 -0.02 -0.10 0.26 -0.04 3.06 3.16 3i2bL1 TYR 133 HB3 -0.04 0.17 -0.02 -0.04 2.98 3.04 3i2bL1 TYR 133 HD2 0.01 0.12 -0.09 -0.04 7.15 7.15 3i2bL1 TYR 133 HE2 0.02 0.01 -0.10 -0.04 6.85 6.74 3i2bL1 GLU 134 H -0.03 0.38 0.23 -0.55 8.60 8.62 3i2bL1 GLU 134 HA -0.52 0.06 0.54 -0.75 4.29 3.61 3i2bL1 GLU 134 HB2 -0.13 -0.06 0.08 -0.04 2.09 1.94 3i2bL1 GLU 134 HB3 -0.21 -0.03 0.06 -0.04 1.99 1.77 3i2bL1 GLU 134 HG2 -1.28 0.03 -0.11 -0.04 2.34 0.93 3i2bL1 GLU 134 HG3 -0.83 0.02 0.01 -0.04 2.34 1.50 3i2bL1 THR 135 H -0.06 0.28 0.17 -0.55 8.28 8.11 3i2bL1 THR 135 HA -0.07 0.26 0.42 -0.75 4.39 4.25 3i2bL1 THR 135 HB -0.01 0.01 0.20 -0.04 4.32 4.48 3i2bL1 THR 135 HG23 -0.05 0.04 -0.12 -0.04 1.22 1.04 3i2bL1 ASP 136 H 0.00 0.19 0.13 -0.55 8.40 8.17 3i2bL1 ASP 136 HA 0.06 0.11 0.39 -0.75 4.63 4.44 3i2bL1 ASP 136 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 3i2bL1 ASP 136 HB3 0.02 0.05 0.04 -0.04 2.70 2.76 3i2bL1 ASN 137 H 0.03 -0.05 -0.45 -0.55 8.53 7.52 3i2bL1 ASN 137 HA 0.05 0.27 0.69 -0.75 4.76 5.01 3i2bL1 ASN 137 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.80 3i2bL1 ASN 137 HB3 0.01 0.04 0.09 -0.04 2.79 2.89 3i2bL1 ASN 137 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 3i2bL1 ASN 137 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 3i2bL1 ASN 138 H 0.02 0.25 -0.18 -0.55 8.53 8.07 3i2bL1 ASN 138 HA -0.02 0.22 0.95 -0.75 4.76 5.16 3i2bL1 ASN 138 HB2 -0.05 -0.17 0.16 -0.04 2.88 2.77 3i2bL1 ASN 138 HB3 -0.03 0.03 0.03 -0.04 2.79 2.78 3i2bL1 ASN 138 HD21 0.00 0.05 -0.06 -0.04 7.03 6.98 3i2bL1 ASN 138 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.59 3i2bL1 ILE 139 H -0.06 0.28 0.16 -0.55 8.25 8.08 3i2bL1 ILE 139 HA -0.19 0.29 1.17 -0.75 4.18 4.71 3i2bL1 ILE 139 HB -0.17 -0.02 -0.02 -0.04 1.89 1.64 3i2bL1 ILE 139 HG12 -0.57 0.07 -0.24 -0.04 1.49 0.71 3i2bL1 ILE 139 HG13 -0.11 -0.17 -0.54 -0.04 1.21 0.36 3i2bL1 ILE 139 HG23 -0.46 -0.00 -0.23 -0.04 0.93 0.20 3i2bL1 ILE 139 HD13 -0.12 0.02 -0.10 -0.04 0.88 0.64 3i2bL1 VAL 140 H -0.08 0.73 0.38 -0.55 8.24 8.72 3i2bL1 VAL 140 HA -0.03 0.18 0.91 -0.75 4.13 4.44 3i2bL1 VAL 140 HB 0.02 0.02 0.06 -0.04 2.12 2.18 3i2bL1 VAL 140 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.80 3i2bL1 VAL 140 HG23 0.01 -0.04 -0.23 -0.04 0.95 0.65 3i2bL1 VAL 141 H -0.01 0.22 0.17 -0.55 8.24 8.07 3i2bL1 VAL 141 HA 0.02 0.29 0.99 -0.75 4.13 4.68 3i2bL1 VAL 141 HB -0.03 -0.02 0.10 -0.04 2.12 2.12 3i2bL1 VAL 141 HG13 -0.05 -0.00 -0.18 -0.04 0.97 0.69 3i2bL1 VAL 141 HG23 -0.04 -0.00 -0.15 -0.04 0.95 0.71 3i2bL1 TYR 142 H 0.10 0.76 0.34 -0.55 8.29 8.94 3i2bL1 TYR 142 HA -0.18 0.15 0.97 -0.75 4.56 4.74 3i2bL1 TYR 142 HB2 -0.08 0.00 -0.09 -0.04 3.06 2.85 3i2bL1 TYR 142 HB3 -0.05 0.06 0.06 -0.04 2.98 3.00 3i2bL1 TYR 142 HD2 -0.25 0.07 -0.01 -0.04 7.15 6.92 3i2bL1 TYR 142 HE2 -0.73 0.15 -0.04 -0.04 6.85 6.19 3i2bL1 LYS 143 H -0.82 0.11 0.10 -0.55 8.42 7.26 3i2bL1 LYS 143 HA -0.58 0.29 0.92 -0.75 4.32 4.19 3i2bL1 LYS 143 HB2 -0.40 -0.08 0.08 -0.04 1.87 1.43 3i2bL1 LYS 143 HB3 -0.40 0.13 0.22 -0.04 1.79 1.71 3i2bL1 LYS 143 HG2 -0.42 0.16 0.02 -0.04 1.46 1.18 3i2bL1 LYS 143 HG3 -0.26 -0.16 -0.51 -0.04 1.46 0.50 3i2bL1 LYS 143 HD2 -0.16 -0.03 -0.10 -0.04 1.69 1.36 3i2bL1 LYS 143 HD3 -0.19 -0.03 -0.05 -0.04 1.68 1.36 3i2bL1 LYS 143 HE2 -0.22 0.01 -0.00 -0.04 2.99 2.73 3i2bL1 LYS 143 HE3 -0.57 0.07 -0.03 -0.04 2.99 2.41 3i2bL1 GLY 144 H -3.30 0.07 -0.13 -0.55 8.43 4.52 3i2bL1 GLY 144 HA2 -1.67 0.02 0.26 -0.51 4.01 2.11 3i2bL1 GLY 144 HA3 -1.05 0.13 0.34 -0.51 4.01 2.92 3i2bL1 GLU 145 H -0.76 -0.14 -0.49 -0.55 8.60 6.67 3i2bL1 GLU 145 HA -0.17 0.24 0.43 -0.75 4.29 4.03 3i2bL1 GLU 145 HB2 -0.23 -0.08 0.00 -0.04 2.09 1.74 3i2bL1 GLU 145 HB3 -0.11 0.01 0.03 -0.04 1.99 1.88 3i2bL1 GLU 145 HG2 -0.09 0.01 -0.02 -0.04 2.34 2.19 3i2bL1 GLU 145 HG3 -0.18 0.12 -0.15 -0.04 2.34 2.09