============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 24 1.000 -68.233 292.155 69.279 -99.200 -91.000 PHE 25 1.000 -65.296 293.512 63.801 -99.200 -91.000 TYR 29 0.840 -51.781 293.562 66.905 -99.200 -91.000 HIS 38 0.900 -51.779 279.923 67.498 -99.200 -91.000 PHE 52 1.000 -61.484 286.820 55.664 -99.200 -91.000 PHE 82 1.000 -63.513 295.256 65.051 -99.200 -91.000 TYR 83 0.840 -60.145 287.838 67.145 -99.200 -91.000 PHE 96 1.000 -57.942 283.806 71.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8iY1 MET 1 HA -0.00 -0.08 0.17 -0.75 4.52 3.85 3i8iY1 MET 1 HB2 -0.00 -0.03 -0.01 -0.04 2.15 2.06 3i8iY1 MET 1 HB3 -0.00 -0.03 0.04 -0.04 2.03 2.00 3i8iY1 MET 1 HG2 -0.00 -0.03 -0.03 -0.04 2.63 2.52 3i8iY1 MET 1 HG3 -0.00 0.09 -0.82 -0.04 2.56 1.78 3i8iY1 MET 1 HE3 -0.01 0.03 -0.14 -0.04 2.10 1.95 3i8iY1 PRO 2 HA -0.00 0.13 0.59 -0.51 4.44 4.65 3i8iY1 PRO 2 HB2 -0.00 0.05 0.03 -0.04 2.28 2.31 3i8iY1 PRO 2 HB3 -0.00 0.10 -0.06 -0.04 2.02 2.02 3i8iY1 PRO 2 HG2 -0.00 -0.52 0.14 -0.04 2.03 1.61 3i8iY1 PRO 2 HG3 -0.00 0.13 0.01 -0.04 2.03 2.13 3i8iY1 PRO 2 HD2 -0.00 0.05 0.06 -0.04 3.68 3.74 3i8iY1 PRO 2 HD3 -0.00 0.25 0.08 -0.04 3.65 3.94 3i8iY1 ASN 3 H -0.00 0.09 0.02 -0.55 8.53 8.10 3i8iY1 ASN 3 HA -0.00 -0.10 0.41 -0.75 4.76 4.32 3i8iY1 ASN 3 HB2 -0.00 0.57 0.82 -0.04 2.88 4.23 3i8iY1 ASN 3 HB3 -0.00 -0.17 0.13 -0.04 2.79 2.70 3i8iY1 ASN 3 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 3i8iY1 ASN 3 HD22 -0.01 -0.09 -0.00 -0.04 7.74 7.60 3i8iY1 LYS 4 H -0.00 0.16 0.11 -0.55 8.42 8.14 3i8iY1 LYS 4 HA 0.00 0.06 0.39 -0.75 4.32 4.02 3i8iY1 LYS 4 HB2 0.00 -0.05 -0.00 -0.04 1.87 1.78 3i8iY1 LYS 4 HB3 0.01 0.05 0.01 -0.04 1.79 1.81 3i8iY1 LYS 4 HG2 0.00 0.05 0.06 -0.04 1.46 1.52 3i8iY1 LYS 4 HG3 -0.00 -0.00 0.10 -0.04 1.46 1.52 3i8iY1 LYS 4 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 3i8iY1 LYS 4 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 3i8iY1 LYS 4 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 3i8iY1 LYS 4 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 3i8iY1 ARG 5 H 0.01 -0.02 0.03 -0.55 8.46 7.92 3i8iY1 ARG 5 HA 0.01 0.12 0.44 -0.75 4.34 4.16 3i8iY1 ARG 5 HB2 0.02 -0.08 0.14 -0.04 1.90 1.93 3i8iY1 ARG 5 HB3 0.01 0.08 0.19 -0.04 1.80 2.04 3i8iY1 ARG 5 HG2 0.01 0.01 -0.13 -0.04 1.67 1.53 3i8iY1 ARG 5 HG3 0.01 0.17 -0.77 -0.04 1.67 1.04 3i8iY1 ARG 5 HD2 0.01 -0.09 -0.23 -0.04 3.22 2.87 3i8iY1 ARG 5 HD3 0.02 -0.04 -0.20 -0.04 3.22 2.97 3i8iY1 ASN 6 H 0.00 0.36 0.06 -0.55 8.53 8.40 3i8iY1 ASN 6 HA -0.00 0.02 0.31 -0.75 4.76 4.33 3i8iY1 ASN 6 HB2 0.01 -0.01 -0.00 -0.04 2.88 2.83 3i8iY1 ASN 6 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 3i8iY1 ASN 6 HD21 -0.00 0.09 0.04 -0.04 7.03 7.11 3i8iY1 ASN 6 HD22 -0.01 -0.06 0.06 -0.04 7.74 7.69 3i8iY1 VAL 7 H 0.02 0.08 0.18 -0.55 8.24 7.97 3i8iY1 VAL 7 HA 0.04 0.02 0.35 -0.75 4.13 3.78 3i8iY1 VAL 7 HB 0.03 0.17 0.14 -0.04 2.12 2.43 3i8iY1 VAL 7 HG13 0.04 -0.08 -0.72 -0.04 0.97 0.17 3i8iY1 VAL 7 HG23 0.08 -0.05 0.12 -0.04 0.95 1.06 3i8iY1 GLU 8 H 0.09 0.13 0.06 -0.55 8.60 8.34 3i8iY1 GLU 8 HA 0.23 -0.04 0.37 -0.75 4.29 4.10 3i8iY1 GLU 8 HB2 0.09 0.02 0.09 -0.04 2.09 2.25 3i8iY1 GLU 8 HB3 0.03 -0.08 0.09 -0.04 1.99 1.99 3i8iY1 GLU 8 HG2 0.08 -0.01 -0.04 -0.04 2.34 2.33 3i8iY1 GLU 8 HG3 0.05 0.02 -0.05 -0.04 2.34 2.31 3i8iY1 LEU 9 H -0.01 0.08 -0.15 -0.55 8.37 7.75 3i8iY1 LEU 9 HA -0.06 -0.07 0.31 -0.75 4.35 3.77 3i8iY1 LEU 9 HB2 -0.02 -0.09 0.10 -0.04 1.64 1.58 3i8iY1 LEU 9 HB3 -0.01 0.28 0.02 -0.04 1.64 1.89 3i8iY1 LEU 9 HG -0.02 0.00 0.00 -0.04 1.64 1.59 3i8iY1 LEU 9 HD13 -0.01 -0.21 0.02 -0.04 0.93 0.69 3i8iY1 LEU 9 HD23 -0.04 0.06 -0.36 -0.04 0.89 0.52 3i8iY1 LEU 10 H -0.02 -0.02 -0.07 -0.55 8.37 7.71 3i8iY1 LEU 10 HA -0.04 0.05 0.19 -0.75 4.35 3.80 3i8iY1 LEU 10 HB2 -0.01 -0.03 0.04 -0.04 1.64 1.60 3i8iY1 LEU 10 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.54 3i8iY1 LEU 10 HG -0.00 0.05 -0.44 -0.04 1.64 1.21 3i8iY1 LEU 10 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 3i8iY1 LEU 10 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 3i8iY1 ALA 11 H -0.00 0.37 -0.67 -0.55 8.40 7.55 3i8iY1 ALA 11 HA 0.06 -0.07 0.22 -0.75 4.34 3.80 3i8iY1 ALA 11 HB3 0.26 -0.01 -0.01 -0.04 1.41 1.61 3i8iY1 THR 12 H -0.98 0.14 0.17 -0.55 8.28 7.06 3i8iY1 THR 12 HA -0.39 0.12 0.59 -0.75 4.39 3.96 3i8iY1 THR 12 HB -3.06 -0.16 0.21 -0.04 4.32 1.27 3i8iY1 THR 12 HG23 -0.41 0.01 -0.10 -0.04 1.22 0.68 3i8iY1 LEU 13 H -0.25 0.63 -0.17 -0.55 8.37 8.04 3i8iY1 LEU 13 HA -0.09 0.01 0.37 -0.75 4.35 3.89 3i8iY1 LEU 13 HB2 -0.09 -0.21 0.06 -0.04 1.64 1.36 3i8iY1 LEU 13 HB3 -0.09 0.40 -0.31 -0.04 1.64 1.59 3i8iY1 LEU 13 HG -0.05 -0.17 -0.05 -0.04 1.64 1.34 3i8iY1 LEU 13 HD13 -0.04 -0.04 -0.25 -0.04 0.93 0.57 3i8iY1 LEU 13 HD23 -0.04 0.00 0.25 -0.04 0.89 1.06 3i8iY1 LYS 14 H -0.09 -0.07 -0.90 -0.55 8.42 6.80 3i8iY1 LYS 14 HA -0.02 0.10 0.67 -0.75 4.32 4.31 3i8iY1 LYS 14 HB2 -0.03 0.09 -0.22 -0.04 1.87 1.67 3i8iY1 LYS 14 HB3 -0.02 -0.08 -0.04 -0.04 1.79 1.62 3i8iY1 LYS 14 HG2 -0.01 -0.11 0.01 -0.04 1.46 1.30 3i8iY1 LYS 14 HG3 -0.01 -0.11 0.13 -0.04 1.46 1.42 3i8iY1 LYS 14 HD2 -0.02 0.11 0.01 -0.04 1.69 1.75 3i8iY1 LYS 14 HD3 -0.01 -0.14 0.04 -0.04 1.68 1.53 3i8iY1 LYS 14 HE2 -0.01 -0.22 0.09 -0.04 2.99 2.81 3i8iY1 LYS 14 HE3 -0.02 0.15 0.37 -0.04 2.99 3.46 3i8iY1 GLU 15 H -0.06 0.17 0.20 -0.55 8.60 8.36 3i8iY1 GLU 15 HA 0.00 0.12 0.85 -0.75 4.29 4.51 3i8iY1 GLU 15 HB2 0.06 -0.06 0.06 -0.04 2.09 2.11 3i8iY1 GLU 15 HB3 0.04 0.29 0.12 -0.04 1.99 2.40 3i8iY1 GLU 15 HG2 0.23 -0.08 -0.03 -0.04 2.34 2.42 3i8iY1 GLU 15 HG3 0.11 0.06 0.16 -0.04 2.34 2.63 3i8iY1 ASN 16 H -0.03 0.05 -0.29 -0.55 8.53 7.71 3i8iY1 ASN 16 HA -0.10 -0.17 -0.03 -0.75 4.76 3.71 3i8iY1 ASN 16 HB2 0.01 -0.05 0.48 -0.04 2.88 3.28 3i8iY1 ASN 16 HB3 0.02 0.13 -0.27 -0.04 2.79 2.63 3i8iY1 ASN 16 HD21 1.58 -0.10 0.00 -0.04 7.03 8.48 3i8iY1 ASN 16 HD22 0.25 -0.07 0.18 -0.04 7.74 8.06 3i8iY1 LEU 17 H -0.03 0.09 -0.21 -0.55 8.37 7.67 3i8iY1 LEU 17 HA -0.08 0.16 0.68 -0.75 4.35 4.35 3i8iY1 LEU 17 HB2 0.00 -0.04 -0.03 -0.04 1.64 1.54 3i8iY1 LEU 17 HB3 0.01 0.14 0.03 -0.04 1.64 1.77 3i8iY1 LEU 17 HG 0.08 0.13 -0.01 -0.04 1.64 1.80 3i8iY1 LEU 17 HD13 0.23 -0.06 -0.21 -0.04 0.93 0.85 3i8iY1 LEU 17 HD23 0.04 0.03 -0.12 -0.04 0.89 0.80 3i8iY1 GLU 18 H -0.03 -0.05 -0.15 -0.55 8.60 7.82 3i8iY1 GLU 18 HA -0.02 0.09 0.65 -0.75 4.29 4.24 3i8iY1 GLU 18 HB2 -0.01 0.40 0.29 -0.04 2.09 2.72 3i8iY1 GLU 18 HB3 -0.01 -0.08 0.28 -0.04 1.99 2.14 3i8iY1 GLU 18 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 3i8iY1 GLU 18 HG3 -0.01 0.09 0.05 -0.04 2.34 2.43 3i8iY1 ARG 19 H -0.06 0.59 -0.66 -0.55 8.46 7.77 3i8iY1 ARG 19 HA -0.03 0.02 0.28 -0.75 4.34 3.86 3i8iY1 ARG 19 HB2 -0.02 0.25 0.38 -0.04 1.90 2.47 3i8iY1 ARG 19 HB3 -0.03 -0.20 -0.39 -0.04 1.80 1.13 3i8iY1 ARG 19 HG2 -0.02 -0.14 0.11 -0.04 1.67 1.57 3i8iY1 ARG 19 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.62 3i8iY1 ARG 19 HD2 -0.08 0.14 -0.54 -0.04 3.22 2.70 3i8iY1 ARG 19 HD3 -0.05 -0.15 -0.06 -0.04 3.22 2.93 3i8iY1 ALA 20 H -0.05 0.10 0.06 -0.55 8.40 7.96 3i8iY1 ALA 20 HA -0.08 -0.17 0.03 -0.75 4.34 3.36 3i8iY1 ALA 20 HB3 -0.30 0.18 0.10 -0.04 1.41 1.34 3i8iY1 GLN 21 H -0.07 -0.58 -1.97 -0.55 8.47 5.31 3i8iY1 GLN 21 HA -0.04 -0.13 0.13 -0.75 4.36 3.56 3i8iY1 GLN 21 HB2 -0.01 -0.16 -0.20 -0.04 2.15 1.75 3i8iY1 GLN 21 HB3 0.00 0.22 0.12 -0.04 2.02 2.33 3i8iY1 GLN 21 HG2 0.00 -0.11 -0.05 -0.04 2.40 2.20 3i8iY1 GLN 21 HG3 -0.00 0.19 -0.12 -0.04 2.39 2.42 3i8iY1 GLN 21 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.91 3i8iY1 GLN 21 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 3i8iY1 GLY 22 H -0.05 -0.02 0.11 -0.55 8.43 7.93 3i8iY1 GLY 22 HA2 -0.16 0.18 1.08 -0.51 4.01 4.60 3i8iY1 GLY 22 HA3 -0.05 0.12 0.49 -0.51 4.01 4.07 3i8iY1 SER 23 H -0.11 0.17 0.23 -0.55 8.46 8.20 3i8iY1 SER 23 HA 0.08 0.15 0.35 -0.75 4.49 4.31 3i8iY1 SER 23 HB2 0.04 0.64 0.88 -0.04 3.95 5.47 3i8iY1 SER 23 HB3 0.03 0.02 0.44 -0.04 3.93 4.38 3i8iY1 PHE 24 H 0.15 0.10 0.14 -0.55 8.34 8.17 3i8iY1 PHE 24 HA -0.00 -0.22 0.23 -0.75 4.62 3.87 3i8iY1 PHE 24 HB2 -0.08 -0.12 -0.08 -0.04 3.15 2.83 3i8iY1 PHE 24 HB3 -0.20 0.62 0.01 -0.04 3.06 3.45 3i8iY1 PHE 24 HD2 -0.05 0.14 -0.59 -0.04 7.28 6.73 3i8iY1 PHE 24 HE2 0.03 -0.08 -0.09 -0.04 7.38 7.20 3i8iY1 PHE 24 HZ 0.03 -0.00 -0.04 -0.04 7.32 7.27 3i8iY1 PHE 25 H -0.63 0.45 0.23 -0.55 8.34 7.83 3i8iY1 PHE 25 HA -0.86 -0.15 0.30 -0.75 4.62 3.16 3i8iY1 PHE 25 HB2 -0.57 0.06 -0.17 -0.04 3.15 2.44 3i8iY1 PHE 25 HB3 -0.74 0.05 -0.25 -0.04 3.06 2.07 3i8iY1 PHE 25 HD2 -1.25 -0.10 0.01 -0.04 7.28 5.90 3i8iY1 PHE 25 HE2 -0.14 -0.15 -0.25 -0.04 7.38 6.81 3i8iY1 PHE 25 HZ -0.10 0.43 -0.07 -0.04 7.32 7.53 3i8iY1 LEU 26 H 1.51 -0.03 0.09 -0.55 8.37 9.39 3i8iY1 LEU 26 HA 0.37 -0.18 2.00 -0.75 4.35 5.80 3i8iY1 LEU 26 HB2 0.28 -0.26 0.16 -0.04 1.64 1.78 3i8iY1 LEU 26 HB3 0.24 -0.11 -0.08 -0.04 1.64 1.66 3i8iY1 LEU 26 HG 0.65 -0.07 -0.29 -0.04 1.64 1.89 3i8iY1 LEU 26 HD13 0.36 -0.04 -0.05 -0.04 0.93 1.16 3i8iY1 LEU 26 HD23 0.25 0.01 -0.18 -0.04 0.89 0.94 3i8iY1 VAL 27 H 0.22 0.02 0.13 -0.55 8.24 8.06 3i8iY1 VAL 27 HA -0.44 0.34 0.83 -0.75 4.13 4.11 3i8iY1 VAL 27 HB -0.06 -0.80 1.06 -0.04 2.12 2.28 3i8iY1 VAL 27 HG13 0.09 0.04 0.04 -0.04 0.97 1.10 3i8iY1 VAL 27 HG23 -0.04 -0.13 -0.65 -0.04 0.95 0.08 3i8iY1 ASN 28 H 0.04 0.01 0.11 -0.55 8.53 8.15 3i8iY1 ASN 28 HA 0.19 -0.09 0.29 -0.75 4.76 4.40 3i8iY1 ASN 28 HB2 0.07 0.65 0.40 -0.04 2.88 3.96 3i8iY1 ASN 28 HB3 -0.09 0.03 0.20 -0.04 2.79 2.90 3i8iY1 ASN 28 HD21 0.93 -0.01 -0.06 -0.04 7.03 7.85 3i8iY1 ASN 28 HD22 0.45 0.04 0.00 -0.04 7.74 8.19 3i8iY1 TYR 29 HA -0.10 0.14 0.71 -0.75 4.56 4.56 3i8iY1 TYR 29 HB2 0.01 -0.04 -0.42 -0.04 3.06 2.56 3i8iY1 TYR 29 HB3 -0.03 -0.25 0.08 -0.04 2.98 2.73 3i8iY1 TYR 29 HD2 -0.01 -0.09 -0.18 -0.04 7.15 6.83 3i8iY1 TYR 29 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.74 3i8iY1 GLN 30 H 0.65 0.13 0.04 -0.55 8.47 8.75 3i8iY1 GLN 30 HA -0.01 0.11 0.64 -0.75 4.36 4.34 3i8iY1 GLN 30 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 3i8iY1 GLN 30 HB3 0.00 -0.08 0.24 -0.04 2.02 2.14 3i8iY1 GLN 30 HG2 -0.12 -0.18 0.01 -0.04 2.40 2.07 3i8iY1 GLN 30 HG3 -0.29 0.23 -0.37 -0.04 2.39 1.92 3i8iY1 GLN 30 HE21 -0.07 -0.10 0.07 -0.04 6.97 6.82 3i8iY1 GLN 30 HE22 -0.04 0.00 0.09 -0.04 7.69 7.71 3i8iY1 GLY 31 H 0.20 0.03 -0.03 -0.55 8.43 8.07 3i8iY1 GLY 31 HA2 0.04 -0.03 0.33 -0.51 4.01 3.83 3i8iY1 GLY 31 HA3 0.05 0.12 0.28 -0.51 4.01 3.95 3i8iY1 LEU 32 H 0.00 -0.00 -0.01 -0.55 8.37 7.81 3i8iY1 LEU 32 HA 0.05 0.24 0.67 -0.75 4.35 4.56 3i8iY1 LEU 32 HB2 -0.08 -0.04 0.21 -0.04 1.64 1.68 3i8iY1 LEU 32 HB3 -0.01 -0.00 0.13 -0.04 1.64 1.72 3i8iY1 LEU 32 HG -0.25 0.03 -0.06 -0.04 1.64 1.32 3i8iY1 LEU 32 HD13 0.49 0.15 -0.06 -0.04 0.93 1.47 3i8iY1 LEU 32 HD23 -0.89 -0.13 -0.44 -0.04 0.89 -0.60 3i8iY1 PRO 33 HA 0.01 0.09 0.41 -0.51 4.44 4.44 3i8iY1 PRO 33 HB2 0.00 -0.10 0.13 -0.04 2.28 2.27 3i8iY1 PRO 33 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 3i8iY1 PRO 33 HG2 -0.02 0.11 0.11 -0.04 2.03 2.19 3i8iY1 PRO 33 HG3 -0.00 0.05 0.10 -0.04 2.03 2.13 3i8iY1 PRO 33 HD2 -0.05 0.10 0.20 -0.04 3.68 3.88 3i8iY1 PRO 33 HD3 -0.02 0.14 0.15 -0.04 3.65 3.88 3i8iY1 ALA 34 H 0.03 0.07 -0.17 -0.55 8.40 7.78 3i8iY1 ALA 34 HA 0.07 -0.24 0.21 -0.75 4.34 3.63 3i8iY1 ALA 34 HB3 0.16 0.09 -0.02 -0.04 1.41 1.60 3i8iY1 LYS 35 H 0.01 0.03 0.08 -0.55 8.42 7.99 3i8iY1 LYS 35 HA 0.02 0.19 0.74 -0.75 4.32 4.51 3i8iY1 LYS 35 HB2 -0.00 0.03 0.06 -0.04 1.87 1.91 3i8iY1 LYS 35 HB3 -0.03 -0.08 0.04 -0.04 1.79 1.68 3i8iY1 LYS 35 HG2 0.00 0.02 0.08 -0.04 1.46 1.53 3i8iY1 LYS 35 HG3 -0.01 -0.07 0.09 -0.04 1.46 1.43 3i8iY1 LYS 35 HD2 0.03 0.21 0.25 -0.04 1.69 2.14 3i8iY1 LYS 35 HD3 0.01 -0.05 0.09 -0.04 1.68 1.70 3i8iY1 LYS 35 HE2 -0.00 -0.05 0.08 -0.04 2.99 2.98 3i8iY1 LYS 35 HE3 -0.06 -0.06 0.26 -0.04 2.99 3.08 3i8iY1 GLU 36 H 0.01 -0.24 0.06 -0.55 8.60 7.88 3i8iY1 GLU 36 HA -0.55 0.20 0.56 -0.75 4.29 3.75 3i8iY1 GLU 36 HB2 -0.03 -0.24 0.22 -0.04 2.09 2.00 3i8iY1 GLU 36 HB3 -0.11 0.13 0.05 -0.04 1.99 2.02 3i8iY1 GLU 36 HG2 -0.04 -0.23 -0.27 -0.04 2.34 1.76 3i8iY1 GLU 36 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 3i8iY1 THR 37 H 0.04 0.12 0.09 -0.55 8.28 7.99 3i8iY1 THR 37 HA 0.11 -0.01 0.34 -0.75 4.39 4.07 3i8iY1 THR 37 HB 0.19 0.09 0.19 -0.04 4.32 4.75 3i8iY1 THR 37 HG23 0.05 0.00 0.04 -0.04 1.22 1.27 3i8iY1 HIS 38 H 0.22 -0.05 -0.21 -0.55 8.41 7.83 3i8iY1 HIS 38 HA 0.26 0.36 0.95 -0.75 4.63 5.45 3i8iY1 HIS 38 HB2 0.08 -0.04 0.01 -0.04 3.26 3.26 3i8iY1 HIS 38 HB3 0.10 -0.42 0.32 -0.04 3.20 3.15 3i8iY1 HIS 38 HD2 0.04 0.06 0.07 -0.04 6.97 7.10 3i8iY1 HIS 38 HE1 0.04 -0.02 -0.34 -0.04 7.75 7.39 3i8iY1 ALA 39 H 0.27 0.18 0.15 -0.55 8.40 8.45 3i8iY1 ALA 39 HA 0.13 0.00 0.26 -0.75 4.34 3.98 3i8iY1 ALA 39 HB3 0.23 0.09 0.29 -0.04 1.41 1.98 3i8iY1 LEU 40 H 0.15 -0.04 0.07 -0.55 8.37 8.01 3i8iY1 LEU 40 HA -0.10 0.23 0.75 -0.75 4.35 4.47 3i8iY1 LEU 40 HB2 -0.19 0.16 -0.01 -0.04 1.64 1.56 3i8iY1 LEU 40 HB3 -0.85 -0.05 0.11 -0.04 1.64 0.82 3i8iY1 LEU 40 HG -0.29 0.05 0.00 -0.04 1.64 1.36 3i8iY1 LEU 40 HD13 -0.58 0.01 -0.30 -0.04 0.93 0.02 3i8iY1 LEU 40 HD23 -0.15 -0.03 0.07 -0.04 0.89 0.73 3i8iY1 ARG 41 H -0.08 0.28 0.13 -0.55 8.46 8.24 3i8iY1 ARG 41 HA -0.03 0.10 0.31 -0.75 4.34 3.96 3i8iY1 ARG 41 HB2 -0.08 0.02 -0.52 -0.04 1.90 1.28 3i8iY1 ARG 41 HB3 0.09 0.03 0.17 -0.04 1.80 2.05 3i8iY1 ARG 41 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.63 3i8iY1 ARG 41 HG3 0.06 0.01 0.01 -0.04 1.67 1.71 3i8iY1 ARG 41 HD2 0.01 -0.00 0.23 -0.04 3.22 3.42 3i8iY1 ARG 41 HD3 -0.01 0.02 0.07 -0.04 3.22 3.25 3i8iY1 GLN 42 H 0.02 -0.03 -0.85 -0.55 8.47 7.07 3i8iY1 GLN 42 HA 0.03 0.25 0.65 -0.75 4.36 4.54 3i8iY1 GLN 42 HB2 0.06 0.06 -0.03 -0.04 2.15 2.20 3i8iY1 GLN 42 HB3 0.09 -0.02 -0.20 -0.04 2.02 1.85 3i8iY1 GLN 42 HG2 0.07 -0.03 -0.24 -0.04 2.40 2.16 3i8iY1 GLN 42 HG3 0.04 -0.08 -0.09 -0.04 2.39 2.22 3i8iY1 GLN 42 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 3i8iY1 GLN 42 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.67 3i8iY1 ALA 43 H 0.01 -0.05 -0.19 -0.55 8.40 7.62 3i8iY1 ALA 43 HA 0.03 0.11 0.22 -0.75 4.34 3.95 3i8iY1 ALA 43 HB3 0.00 0.03 0.20 -0.04 1.41 1.60 3i8iY1 LEU 44 H 0.02 1.69 0.53 -0.55 8.37 10.07 3i8iY1 LEU 44 HA 0.01 0.03 0.38 -0.75 4.35 4.03 3i8iY1 LEU 44 HB2 0.01 0.11 -0.18 -0.04 1.64 1.54 3i8iY1 LEU 44 HB3 0.00 -0.28 0.40 -0.04 1.64 1.72 3i8iY1 LEU 44 HG 0.01 0.01 -0.00 -0.04 1.64 1.62 3i8iY1 LEU 44 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3i8iY1 LEU 44 HD23 0.00 -0.02 -0.19 -0.04 0.89 0.64 3i8iY1 LYS 45 H -0.00 0.07 -0.31 -0.55 8.42 7.62 3i8iY1 LYS 45 HA -0.00 0.12 0.29 -0.75 4.32 3.97 3i8iY1 LYS 45 HB2 0.00 0.16 -0.20 -0.04 1.87 1.78 3i8iY1 LYS 45 HB3 -0.00 -0.09 -0.08 -0.04 1.79 1.57 3i8iY1 LYS 45 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 3i8iY1 LYS 45 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 3i8iY1 LYS 45 HD2 -0.01 -0.00 -0.12 -0.04 1.69 1.52 3i8iY1 LYS 45 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 3i8iY1 LYS 45 HE2 -0.00 -0.06 -0.10 -0.04 2.99 2.79 3i8iY1 LYS 45 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87 3i8iY1 GLN 46 H -0.01 0.06 0.04 -0.55 8.47 8.01 3i8iY1 GLN 46 HA -0.04 0.19 0.70 -0.75 4.36 4.46 3i8iY1 GLN 46 HB2 -0.01 -0.01 0.17 -0.04 2.15 2.26 3i8iY1 GLN 46 HB3 -0.02 -0.13 0.15 -0.04 2.02 1.97 3i8iY1 GLN 46 HG2 -0.02 0.01 -0.00 -0.04 2.40 2.35 3i8iY1 GLN 46 HG3 -0.02 0.00 0.02 -0.04 2.39 2.35 3i8iY1 GLN 46 HE21 -0.13 0.01 -0.03 -0.04 6.97 6.78 3i8iY1 GLN 46 HE22 -0.06 -0.02 -0.03 -0.04 7.69 7.54 3i8iY1 ASN 47 H -0.01 0.04 0.10 -0.55 8.53 8.11 3i8iY1 ASN 47 HA -0.01 0.12 0.18 -0.75 4.76 4.30 3i8iY1 ASN 47 HB2 -0.06 0.42 0.53 -0.04 2.88 3.73 3i8iY1 ASN 47 HB3 -0.03 0.09 0.05 -0.04 2.79 2.85 3i8iY1 ASN 47 HD21 -0.03 -0.21 -0.16 -0.04 7.03 6.60 3i8iY1 ASN 47 HD22 -0.05 0.13 0.02 -0.04 7.74 7.80 3i8iY1 GLY 48 H -0.00 -0.05 0.03 -0.55 8.43 7.86 3i8iY1 GLY 48 HA2 0.04 -0.03 0.28 -0.51 4.01 3.80 3i8iY1 GLY 48 HA3 0.03 0.01 0.28 -0.51 4.01 3.81 3i8iY1 ALA 49 H 0.05 0.47 0.41 -0.55 8.40 8.78 3i8iY1 ALA 49 HA 0.14 -0.66 0.47 -0.75 4.34 3.53 3i8iY1 ALA 49 HB3 -0.05 0.01 0.15 -0.04 1.41 1.48 3i8iY1 ARG 50 H 0.35 -0.12 0.06 -0.55 8.46 8.20 3i8iY1 ARG 50 HA -0.21 0.02 0.33 -0.75 4.34 3.72 3i8iY1 ARG 50 HB2 0.09 0.09 0.30 -0.04 1.90 2.34 3i8iY1 ARG 50 HB3 0.10 0.44 -0.71 -0.04 1.80 1.58 3i8iY1 ARG 50 HG2 -0.02 0.00 -0.10 -0.04 1.67 1.51 3i8iY1 ARG 50 HG3 0.05 -0.01 -0.03 -0.04 1.67 1.64 3i8iY1 ARG 50 HD2 -0.05 -0.04 0.04 -0.04 3.22 3.13 3i8iY1 ARG 50 HD3 -0.05 0.84 0.23 -0.04 3.22 4.20 3i8iY1 LEU 51 H 0.00 0.32 0.02 -0.55 8.37 8.17 3i8iY1 LEU 51 HA 0.19 0.18 0.36 -0.75 4.35 4.33 3i8iY1 LEU 51 HB2 -0.06 0.08 -0.34 -0.04 1.64 1.28 3i8iY1 LEU 51 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.51 3i8iY1 LEU 51 HG -0.28 -0.51 -3.49 -0.04 1.64 -2.68 3i8iY1 LEU 51 HD13 -0.30 -0.01 -0.20 -0.04 0.93 0.37 3i8iY1 LEU 51 HD23 0.12 0.30 0.66 -0.04 0.89 1.93 3i8iY1 PHE 52 H 0.51 0.14 0.10 -0.55 8.34 8.54 3i8iY1 PHE 52 HA -0.03 0.09 0.32 -0.75 4.62 4.25 3i8iY1 PHE 52 HB2 -0.02 -0.14 0.22 -0.04 3.15 3.16 3i8iY1 PHE 52 HB3 -0.02 -0.00 0.08 -0.04 3.06 3.08 3i8iY1 PHE 52 HD2 -0.01 -0.12 0.09 -0.04 7.28 7.20 3i8iY1 PHE 52 HE2 0.00 0.04 0.01 -0.04 7.38 7.39 3i8iY1 PHE 52 HZ 0.00 0.05 -0.10 -0.04 7.32 7.24 3i8iY1 VAL 53 H 0.07 0.13 0.06 -0.55 8.24 7.95 3i8iY1 VAL 53 HA -0.02 0.21 0.26 -0.75 4.13 3.82 3i8iY1 VAL 53 HB 0.00 -0.99 0.31 -0.04 2.12 1.40 3i8iY1 VAL 53 HG13 -0.00 0.14 0.25 -0.04 0.97 1.31 3i8iY1 VAL 53 HG23 0.07 0.02 -0.50 -0.04 0.95 0.50 3i8iY1 ALA 54 H -0.01 0.20 0.12 -0.55 8.40 8.16 3i8iY1 ALA 54 HA -0.03 0.03 0.34 -0.75 4.34 3.93 3i8iY1 ALA 54 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 3i8iY1 LYS 55 H -0.07 0.16 -0.10 -0.55 8.42 7.85 3i8iY1 LYS 55 HA -0.10 0.11 0.16 -0.75 4.32 3.74 3i8iY1 LYS 55 HB2 -0.13 0.14 0.05 -0.04 1.87 1.89 3i8iY1 LYS 55 HB3 -0.09 -0.11 0.12 -0.04 1.79 1.67 3i8iY1 LYS 55 HG2 -0.07 -0.08 -0.33 -0.04 1.46 0.94 3i8iY1 LYS 55 HG3 -0.10 0.09 -0.20 -0.04 1.46 1.21 3i8iY1 LYS 55 HD2 -0.12 -0.07 -0.06 -0.04 1.69 1.40 3i8iY1 LYS 55 HD3 -0.09 -0.08 -0.06 -0.04 1.68 1.41 3i8iY1 LYS 55 HE2 -0.06 -0.08 -0.11 -0.04 2.99 2.70 3i8iY1 LYS 55 HE3 -0.08 0.06 -0.12 -0.04 2.99 2.81 3i8iY1 ASN 56 H -0.05 0.02 -0.19 -0.55 8.53 7.76 3i8iY1 ASN 56 HA -0.05 0.06 0.32 -0.75 4.76 4.34 3i8iY1 ASN 56 HB2 -0.03 -0.00 -0.00 -0.04 2.88 2.80 3i8iY1 ASN 56 HB3 -0.03 0.05 0.05 -0.04 2.79 2.81 3i8iY1 ASN 56 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 3i8iY1 ASN 56 HD22 -0.03 0.05 0.02 -0.04 7.74 7.73 3i8iY1 THR 57 H -0.04 -0.13 -0.23 -0.55 8.28 7.33 3i8iY1 THR 57 HA -0.03 -0.04 0.28 -0.75 4.39 3.85 3i8iY1 THR 57 HB -0.04 0.16 0.26 -0.04 4.32 4.66 3i8iY1 THR 57 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.14 3i8iY1 LEU 58 H -0.06 0.00 0.06 -0.55 8.37 7.82 3i8iY1 LEU 58 HA -0.06 -0.02 0.35 -0.75 4.35 3.87 3i8iY1 LEU 58 HB2 -0.08 0.01 0.15 -0.04 1.64 1.67 3i8iY1 LEU 58 HB3 -0.10 0.02 0.10 -0.04 1.64 1.61 3i8iY1 LEU 58 HG -0.09 0.01 -0.09 -0.04 1.64 1.43 3i8iY1 LEU 58 HD13 -0.13 0.00 -0.02 -0.04 0.93 0.73 3i8iY1 LEU 58 HD23 -0.08 0.22 0.16 -0.04 0.89 1.14 3i8iY1 ILE 59 H -0.08 0.10 0.00 -0.55 8.25 7.73 3i8iY1 ILE 59 HA -0.05 0.01 0.19 -0.75 4.18 3.57 3i8iY1 ILE 59 HB -0.08 -0.01 -0.04 -0.04 1.89 1.71 3i8iY1 ILE 59 HG12 -0.11 -0.00 -0.08 -0.04 1.49 1.26 3i8iY1 ILE 59 HG13 -0.07 0.04 -0.04 -0.04 1.21 1.09 3i8iY1 ILE 59 HG23 -0.12 0.02 -0.01 -0.04 0.93 0.78 3i8iY1 ILE 59 HD13 -0.07 -0.03 -0.33 -0.04 0.88 0.41 3i8iY1 ARG 60 H -0.06 0.51 -0.03 -0.55 8.46 8.34 3i8iY1 ARG 60 HA -0.04 0.00 0.34 -0.75 4.34 3.88 3i8iY1 ARG 60 HB2 -0.04 0.44 0.22 -0.04 1.90 2.49 3i8iY1 ARG 60 HB3 -0.03 -0.13 0.12 -0.04 1.80 1.72 3i8iY1 ARG 60 HG2 -0.05 0.06 0.04 -0.04 1.67 1.68 3i8iY1 ARG 60 HG3 -0.04 -0.16 0.07 -0.04 1.67 1.50 3i8iY1 ARG 60 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.04 3i8iY1 ARG 60 HD3 -0.04 -0.06 0.02 -0.04 3.22 3.11 3i8iY1 LEU 61 H -0.04 0.52 -0.37 -0.55 8.37 7.93 3i8iY1 LEU 61 HA -0.02 0.07 0.79 -0.75 4.35 4.43 3i8iY1 LEU 61 HB2 -0.02 -0.02 -0.13 -0.04 1.64 1.42 3i8iY1 LEU 61 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.54 3i8iY1 LEU 61 HG -0.02 -0.07 0.04 -0.04 1.64 1.56 3i8iY1 LEU 61 HD13 -0.02 0.05 0.22 -0.04 0.93 1.14 3i8iY1 LEU 61 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 3i8iY1 ALA 62 H -0.04 1.62 0.45 -0.55 8.40 9.89 3i8iY1 ALA 62 HA -0.03 -0.09 0.28 -0.75 4.34 3.74 3i8iY1 ALA 62 HB3 -0.05 -0.05 -0.11 -0.04 1.41 1.15 3i8iY1 LEU 63 H -0.02 -0.09 -1.78 -0.55 8.37 5.94 3i8iY1 LEU 63 HA -0.01 -0.03 0.20 -0.75 4.35 3.75 3i8iY1 LEU 63 HB2 -0.01 -0.21 0.10 -0.04 1.64 1.49 3i8iY1 LEU 63 HB3 -0.01 0.24 0.09 -0.04 1.64 1.91 3i8iY1 LEU 63 HG -0.00 -0.04 -0.52 -0.04 1.64 1.03 3i8iY1 LEU 63 HD13 -0.01 -0.05 -0.09 -0.04 0.93 0.75 3i8iY1 LEU 63 HD23 -0.01 0.15 -0.78 -0.04 0.89 0.20 3i8iY1 LYS 64 H 0.00 -0.04 0.07 -0.55 8.42 7.90 3i8iY1 LYS 64 HA 0.02 0.11 0.28 -0.75 4.32 3.98 3i8iY1 LYS 64 HB2 0.01 -0.09 0.18 -0.04 1.87 1.92 3i8iY1 LYS 64 HB3 0.02 -0.01 0.16 -0.04 1.79 1.91 3i8iY1 LYS 64 HG2 0.02 -0.06 0.02 -0.04 1.46 1.39 3i8iY1 LYS 64 HG3 0.03 0.12 -0.00 -0.04 1.46 1.57 3i8iY1 LYS 64 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 3i8iY1 LYS 64 HD3 0.01 -0.05 0.06 -0.04 1.68 1.66 3i8iY1 LYS 64 HE2 0.02 0.07 -0.03 -0.04 2.99 3.01 3i8iY1 LYS 64 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3i8iY1 GLU 65 H 0.01 -0.07 0.05 -0.55 8.60 8.04 3i8iY1 GLU 65 HA 0.01 -0.20 0.40 -0.75 4.29 3.74 3i8iY1 GLU 65 HB2 0.00 0.48 0.49 -0.04 2.09 3.01 3i8iY1 GLU 65 HB3 -0.00 -0.13 0.11 -0.04 1.99 1.93 3i8iY1 GLU 65 HG2 -0.00 -0.12 -0.06 -0.04 2.34 2.11 3i8iY1 GLU 65 HG3 0.00 -0.16 -0.74 -0.04 2.34 1.41 3i8iY1 LEU 66 H 0.00 -0.06 0.06 -0.55 8.37 7.84 3i8iY1 LEU 66 HA 0.00 -0.14 0.40 -0.75 4.35 3.85 3i8iY1 LEU 66 HB2 -0.00 0.25 0.18 -0.04 1.64 2.03 3i8iY1 LEU 66 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.64 3i8iY1 LEU 66 HG 0.00 -0.09 -1.07 -0.04 1.64 0.43 3i8iY1 LEU 66 HD13 -0.01 -0.01 -0.30 -0.04 0.93 0.57 3i8iY1 LEU 66 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.82 3i8iY1 GLY 67 H 0.00 -0.03 0.12 -0.55 8.43 7.98 3i8iY1 GLY 67 HA2 0.01 0.02 0.22 -0.51 4.01 3.75 3i8iY1 GLY 67 HA3 0.01 -0.14 0.41 -0.51 4.01 3.78 3i8iY1 LEU 68 H 0.02 -0.05 0.15 -0.55 8.37 7.94 3i8iY1 LEU 68 HA 0.02 -0.02 0.47 -0.75 4.35 4.07 3i8iY1 LEU 68 HB2 0.03 0.49 0.58 -0.04 1.64 2.70 3i8iY1 LEU 68 HB3 0.04 -0.27 0.07 -0.04 1.64 1.44 3i8iY1 LEU 68 HG 0.02 0.03 -0.09 -0.04 1.64 1.55 3i8iY1 LEU 68 HD13 0.01 -0.05 -0.08 -0.04 0.93 0.77 3i8iY1 LEU 68 HD23 0.01 0.01 -0.14 -0.04 0.89 0.72 3i8iY1 PRO 69 HA 0.05 0.45 0.64 -0.51 4.44 5.07 3i8iY1 PRO 69 HB2 0.03 -0.41 0.17 -0.04 2.28 2.03 3i8iY1 PRO 69 HB3 0.03 0.10 -0.07 -0.04 2.02 2.03 3i8iY1 PRO 69 HG2 0.02 -0.00 0.03 -0.04 2.03 2.03 3i8iY1 PRO 69 HG3 0.02 0.00 0.03 -0.04 2.03 2.04 3i8iY1 PRO 69 HD2 0.02 0.10 0.29 -0.04 3.68 4.05 3i8iY1 PRO 69 HD3 0.02 -0.07 0.14 -0.04 3.65 3.70 3i8iY1 GLU 70 H 0.03 0.08 0.08 -0.55 8.60 8.25 3i8iY1 GLU 70 HA 0.03 0.02 0.34 -0.75 4.29 3.93 3i8iY1 GLU 70 HB2 0.03 -0.05 0.01 -0.04 2.09 2.03 3i8iY1 GLU 70 HB3 0.03 -0.09 0.25 -0.04 1.99 2.14 3i8iY1 GLU 70 HG2 0.02 0.01 -0.02 -0.04 2.34 2.32 3i8iY1 GLU 70 HG3 0.02 0.03 0.00 -0.04 2.34 2.36 3i8iY1 LEU 71 H 0.04 0.12 0.27 -0.55 8.37 8.26 3i8iY1 LEU 71 HA 0.07 -0.13 0.16 -0.75 4.35 3.71 3i8iY1 LEU 71 HB2 0.10 0.01 -0.76 -0.04 1.64 0.95 3i8iY1 LEU 71 HB3 0.09 0.02 0.09 -0.04 1.64 1.81 3i8iY1 LEU 71 HG 0.06 0.05 0.27 -0.04 1.64 1.98 3i8iY1 LEU 71 HD13 0.04 -0.14 -0.87 -0.04 0.93 -0.08 3i8iY1 LEU 71 HD23 0.05 -0.05 0.22 -0.04 0.89 1.06 3i8iY1 ASP 72 H 0.07 0.33 0.08 -0.55 8.40 8.33 3i8iY1 ASP 72 HA 0.04 0.37 0.58 -0.75 4.63 4.86 3i8iY1 ASP 72 HB2 0.03 0.17 0.04 -0.04 2.71 2.91 3i8iY1 ASP 72 HB3 0.03 -0.02 -0.16 -0.04 2.70 2.51 3i8iY1 GLY 73 H 0.05 0.81 -0.17 -0.55 8.43 8.56 3i8iY1 GLY 73 HA2 0.05 0.42 0.25 -0.51 4.01 4.22 3i8iY1 GLY 73 HA3 0.07 0.05 0.13 -0.51 4.01 3.74 3i8iY1 LEU 74 H 0.04 0.51 0.44 -0.55 8.37 8.82 3i8iY1 LEU 74 HA 0.02 -0.03 0.19 -0.75 4.35 3.78 3i8iY1 LEU 74 HB2 0.02 -0.02 0.23 -0.04 1.64 1.83 3i8iY1 LEU 74 HB3 0.03 -0.32 0.05 -0.04 1.64 1.36 3i8iY1 LEU 74 HG 0.03 -0.13 -0.04 -0.04 1.64 1.46 3i8iY1 LEU 74 HD13 0.04 0.07 -0.46 -0.04 0.93 0.54 3i8iY1 LEU 74 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 3i8iY1 GLN 75 H 0.04 0.85 0.53 -0.55 8.47 9.34 3i8iY1 GLN 75 HA 0.01 0.17 1.23 -0.75 4.36 5.01 3i8iY1 GLN 75 HB2 0.03 -0.15 -0.06 -0.04 2.15 1.93 3i8iY1 GLN 75 HB3 -0.01 1.02 0.63 -0.04 2.02 3.63 3i8iY1 GLN 75 HG2 0.02 -0.06 -0.25 -0.04 2.40 2.08 3i8iY1 GLN 75 HG3 0.02 -0.68 -0.13 -0.04 2.39 1.56 3i8iY1 GLN 75 HE21 -0.02 -0.01 0.11 -0.04 6.97 7.01 3i8iY1 GLN 75 HE22 -0.01 0.22 0.56 -0.04 7.69 8.42 3i8iY1 GLY 76 H -0.02 0.08 0.21 -0.55 8.43 8.16 3i8iY1 GLY 76 HA2 -0.01 0.14 0.80 -0.51 4.01 4.42 3i8iY1 GLY 76 HA3 -0.02 0.01 0.41 -0.51 4.01 3.91 3i8iY1 PRO 77 HA -0.12 0.16 0.77 -0.51 4.44 4.74 3i8iY1 PRO 77 HB2 -0.06 -0.00 -0.04 -0.04 2.28 2.15 3i8iY1 PRO 77 HB3 -0.08 0.07 -0.02 -0.04 2.02 1.94 3i8iY1 PRO 77 HG2 -0.03 0.03 -0.05 -0.04 2.03 1.95 3i8iY1 PRO 77 HG3 -0.03 0.18 -0.27 -0.04 2.03 1.86 3i8iY1 PRO 77 HD2 -0.03 0.11 0.17 -0.04 3.68 3.89 3i8iY1 PRO 77 HD3 -0.02 0.23 -0.03 -0.04 3.65 3.79 3i8iY1 SER 78 H -0.15 0.13 -0.06 -0.55 8.46 7.84 3i8iY1 SER 78 HA -0.09 0.10 0.37 -0.75 4.49 4.12 3i8iY1 SER 78 HB2 -0.10 -0.04 0.11 -0.04 3.95 3.89 3i8iY1 SER 78 HB3 -0.07 0.17 0.16 -0.04 3.93 4.14 3i8iY1 ALA 79 H -0.17 0.16 0.05 -0.55 8.40 7.90 3i8iY1 ALA 79 HA -0.17 0.16 0.77 -0.75 4.34 4.35 3i8iY1 ALA 79 HB3 -0.15 0.00 0.05 -0.04 1.41 1.27 3i8iY1 VAL 80 H -0.27 -0.01 -0.21 -0.55 8.24 7.21 3i8iY1 VAL 80 HA -0.61 0.11 0.44 -0.75 4.13 3.32 3i8iY1 VAL 80 HB -0.32 -0.06 -0.01 -0.04 2.12 1.69 3i8iY1 VAL 80 HG13 -0.20 -0.64 -0.10 -0.04 0.97 -0.01 3i8iY1 VAL 80 HG23 -0.24 -0.05 0.10 -0.04 0.95 0.72 3i8iY1 VAL 81 H -0.27 0.15 -0.67 -0.55 8.24 6.89 3i8iY1 VAL 81 HA -0.22 -0.00 0.52 -0.75 4.13 3.67 3i8iY1 VAL 81 HB -0.14 7.62 0.87 -0.04 2.12 10.43 3i8iY1 VAL 81 HG13 -0.19 1.14 0.26 -0.04 0.97 2.15 3i8iY1 VAL 81 HG23 -0.22 -0.10 -0.20 -0.04 0.95 0.39 3i8iY1 PHE 82 H -0.09 0.13 0.04 -0.55 8.34 7.86 3i8iY1 PHE 82 HA -0.10 0.16 1.06 -0.75 4.62 4.98 3i8iY1 PHE 82 HB2 -0.81 -0.09 -0.10 -0.04 3.15 2.11 3i8iY1 PHE 82 HB3 -1.27 0.08 0.06 -0.04 3.06 1.89 3i8iY1 PHE 82 HD2 -0.63 -0.03 0.03 -0.04 7.28 6.61 3i8iY1 PHE 82 HE2 0.00 -0.40 -0.05 -0.04 7.38 6.89 3i8iY1 PHE 82 HZ 0.12 0.23 -1.02 -0.04 7.32 6.61 3i8iY1 TYR 83 H 0.53 -0.04 0.07 -0.55 8.29 8.29 3i8iY1 TYR 83 HA 0.14 3.10 0.79 -0.75 4.56 7.84 3i8iY1 TYR 83 HB2 0.08 0.03 0.09 -0.04 3.06 3.22 3i8iY1 TYR 83 HB3 0.03 -0.48 0.24 -0.04 2.98 2.73 3i8iY1 TYR 83 HD2 0.07 0.07 -1.38 -0.04 7.15 5.87 3i8iY1 TYR 83 HE2 -0.11 -0.01 -0.04 -0.04 6.85 6.65 3i8iY1 GLU 84 H 0.21 0.16 0.07 -0.55 8.60 8.50 3i8iY1 GLU 84 HA -0.01 0.21 0.66 -0.75 4.29 4.40 3i8iY1 GLU 84 HB2 0.11 0.01 -0.66 -0.04 2.09 1.50 3i8iY1 GLU 84 HB3 0.05 -0.07 0.09 -0.04 1.99 2.02 3i8iY1 GLU 84 HG2 0.15 0.02 -0.58 -0.04 2.34 1.89 3i8iY1 GLU 84 HG3 0.11 -0.08 -0.17 -0.04 2.34 2.16 3i8iY1 ASP 85 H -0.09 0.42 0.13 -0.55 8.40 8.30 3i8iY1 ASP 85 HA 0.02 0.09 0.51 -0.75 4.63 4.50 3i8iY1 ASP 85 HB2 0.03 0.06 -0.23 -0.04 2.71 2.53 3i8iY1 ASP 85 HB3 0.10 -0.06 -0.10 -0.04 2.70 2.61 3i8iY1 PRO 86 HA 0.06 0.30 0.66 -0.51 4.44 4.96 3i8iY1 PRO 86 HB2 0.01 0.05 0.15 -0.04 2.28 2.45 3i8iY1 PRO 86 HB3 -0.00 -0.08 0.05 -0.04 2.02 1.94 3i8iY1 PRO 86 HG2 0.02 0.07 -0.09 -0.04 2.03 1.99 3i8iY1 PRO 86 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 3i8iY1 PRO 86 HD2 0.03 0.18 0.16 -0.04 3.68 4.00 3i8iY1 PRO 86 HD3 0.01 0.09 0.09 -0.04 3.65 3.80 3i8iY1 VAL 87 H 0.12 0.13 -0.42 -0.55 8.24 7.52 3i8iY1 VAL 87 HA -0.02 0.10 0.44 -0.75 4.13 3.90 3i8iY1 VAL 87 HB 0.01 0.19 -0.19 -0.04 2.12 2.09 3i8iY1 VAL 87 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 3i8iY1 VAL 87 HG23 -0.02 -0.04 0.09 -0.04 0.95 0.95 3i8iY1 ALA 88 H -0.09 0.20 -0.08 -0.55 8.40 7.88 3i8iY1 ALA 88 HA 0.07 0.17 0.20 -0.75 4.34 4.03 3i8iY1 ALA 88 HB3 -1.10 0.04 0.10 -0.04 1.41 0.40 3i8iY1 ALA 89 H -0.21 0.10 0.04 -0.55 8.40 7.78 3i8iY1 ALA 89 HA -0.05 0.66 0.51 -0.75 4.34 4.70 3i8iY1 ALA 89 HB3 -0.08 -0.02 0.07 -0.04 1.41 1.34 3i8iY1 ALA 90 H -0.04 -0.02 0.17 -0.55 8.40 7.96 3i8iY1 ALA 90 HA -0.01 0.00 0.46 -0.75 4.34 4.03 3i8iY1 ALA 90 HB3 -0.02 -0.04 0.12 -0.04 1.41 1.43 3i8iY1 LYS 91 H -0.01 0.50 0.30 -0.55 8.42 8.65 3i8iY1 LYS 91 HA 0.01 0.00 0.66 -0.75 4.32 4.24 3i8iY1 LYS 91 HB2 0.02 0.34 0.29 -0.04 1.87 2.47 3i8iY1 LYS 91 HB3 0.04 -0.16 -0.20 -0.04 1.79 1.44 3i8iY1 LYS 91 HG2 0.01 -0.08 0.03 -0.04 1.46 1.38 3i8iY1 LYS 91 HG3 0.02 -0.11 0.01 -0.04 1.46 1.34 3i8iY1 LYS 91 HD2 0.03 0.04 0.04 -0.04 1.69 1.76 3i8iY1 LYS 91 HD3 0.02 0.08 0.05 -0.04 1.68 1.80 3i8iY1 LYS 91 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 3i8iY1 LYS 91 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 3i8iY1 THR 92 H 0.00 0.75 -0.76 -0.55 8.28 7.72 3i8iY1 THR 92 HA 0.13 -0.08 0.24 -0.75 4.39 3.93 3i8iY1 THR 92 HB -0.01 0.14 -0.61 -0.04 4.32 3.80 3i8iY1 THR 92 HG23 0.07 -0.01 -0.22 -0.04 1.22 1.01 3i8iY1 LEU 93 H 0.02 0.41 -0.18 -0.55 8.37 8.07 3i8iY1 LEU 93 HA 0.04 0.66 0.38 -0.75 4.35 4.67 3i8iY1 LEU 93 HB2 0.01 0.21 -0.04 -0.04 1.64 1.78 3i8iY1 LEU 93 HB3 -0.01 -0.12 -0.25 -0.04 1.64 1.22 3i8iY1 LEU 93 HG 0.02 -0.32 -1.17 -0.04 1.64 0.13 3i8iY1 LEU 93 HD13 0.02 -0.08 -0.66 -0.04 0.93 0.16 3i8iY1 LEU 93 HD23 0.06 0.03 -0.19 -0.04 0.89 0.75 3i8iY1 VAL 94 H 0.01 0.30 -0.23 -0.55 8.24 7.78 3i8iY1 VAL 94 HA -0.02 -0.11 0.42 -0.75 4.13 3.67 3i8iY1 VAL 94 HB 0.00 0.52 0.88 -0.04 2.12 3.49 3i8iY1 VAL 94 HG13 0.01 -0.04 -0.04 -0.04 0.97 0.86 3i8iY1 VAL 94 HG23 -0.01 -0.11 0.07 -0.04 0.95 0.86 3i8iY1 GLN 95 H -0.05 0.06 0.20 -0.55 8.47 8.13 3i8iY1 GLN 95 HA -0.04 -0.11 0.39 -0.75 4.36 3.84 3i8iY1 GLN 95 HB2 0.08 0.43 0.54 -0.04 2.15 3.16 3i8iY1 GLN 95 HB3 0.14 -0.08 0.11 -0.04 2.02 2.15 3i8iY1 GLN 95 HG2 0.02 -0.16 -0.22 -0.04 2.40 1.99 3i8iY1 GLN 95 HG3 0.03 0.12 -0.18 -0.04 2.39 2.32 3i8iY1 GLN 95 HE21 0.07 -0.05 0.01 -0.04 6.97 6.95 3i8iY1 GLN 95 HE22 0.12 0.07 0.04 -0.04 7.69 7.89 3i8iY1 PHE 96 H 0.03 0.29 -1.08 -0.55 8.34 7.03 3i8iY1 PHE 96 HA -0.03 -0.10 0.61 -0.75 4.62 4.35 3i8iY1 PHE 96 HB2 -0.18 0.02 -0.31 -0.04 3.15 2.64 3i8iY1 PHE 96 HB3 -0.24 -0.05 -0.19 -0.04 3.06 2.54 3i8iY1 PHE 96 HD2 -0.03 -0.13 -0.09 -0.04 7.28 6.99 3i8iY1 PHE 96 HE2 0.03 -0.05 0.01 -0.04 7.38 7.32 3i8iY1 PHE 96 HZ 0.04 0.04 0.02 -0.04 7.32 7.38 3i8iY1 ALA 97 H 0.12 0.04 0.17 -0.55 8.40 8.18 3i8iY1 ALA 97 HA 0.17 -0.02 0.26 -0.75 4.34 4.00 3i8iY1 ALA 97 HB3 0.12 0.01 0.11 -0.04 1.41 1.60 3i8iY1 LYS 98 H -0.06 -0.06 0.04 -0.55 8.42 7.79 3i8iY1 LYS 98 HA -0.03 0.05 0.25 -0.75 4.32 3.84 3i8iY1 LYS 98 HB2 -0.08 0.01 0.07 -0.04 1.87 1.83 3i8iY1 LYS 98 HB3 -0.03 -0.06 0.02 -0.04 1.79 1.67 3i8iY1 LYS 98 HG2 -0.01 -0.17 -0.19 -0.04 1.46 1.04 3i8iY1 LYS 98 HG3 -0.01 0.40 -0.42 -0.04 1.46 1.40 3i8iY1 LYS 98 HD2 -0.03 -0.21 0.02 -0.04 1.69 1.44 3i8iY1 LYS 98 HD3 -0.02 0.08 -0.05 -0.04 1.68 1.65 3i8iY1 LYS 98 HE2 -0.05 0.04 0.04 -0.04 2.99 2.98 3i8iY1 LYS 98 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.86 3i8iY1 SER 99 H -0.00 0.05 0.08 -0.55 8.46 8.05 3i8iY1 SER 99 HA 0.03 0.03 0.53 -0.75 4.49 4.33 3i8iY1 SER 99 HB2 0.01 0.17 0.01 -0.04 3.95 4.10 3i8iY1 SER 99 HB3 0.02 -0.14 0.12 -0.04 3.93 3.89 3i8iY1 ASN 100 H 0.03 -0.00 0.12 -0.55 8.53 8.13 3i8iY1 ASN 100 HA 0.02 0.23 0.33 -0.75 4.76 4.58 3i8iY1 ASN 100 HB2 0.02 0.01 0.02 -0.04 2.88 2.89 3i8iY1 ASN 100 HB3 0.02 0.02 0.14 -0.04 2.79 2.94 3i8iY1 ASN 100 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.95 3i8iY1 ASN 100 HD22 0.01 0.12 -0.28 -0.04 7.74 7.55 3i8iY1 PRO 101 HA 0.01 -0.05 0.38 -0.51 4.44 4.27 3i8iY1 PRO 101 HB2 0.00 0.11 0.04 -0.04 2.28 2.40 3i8iY1 PRO 101 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 3i8iY1 PRO 101 HG2 -0.00 -0.18 0.07 -0.04 2.03 1.87 3i8iY1 PRO 101 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 3i8iY1 PRO 101 HD2 -0.00 0.14 -0.07 -0.04 3.68 3.70 3i8iY1 PRO 101 HD3 0.00 0.08 0.40 -0.04 3.65 4.10 3i8iY1 LYS 102 H -0.00 0.09 -0.04 -0.55 8.42 7.91 3i8iY1 LYS 102 HA -0.01 -0.04 0.26 -0.75 4.32 3.78 3i8iY1 LYS 102 HB2 0.01 0.12 -0.16 -0.04 1.87 1.80 3i8iY1 LYS 102 HB3 0.01 0.23 0.28 -0.04 1.79 2.27 3i8iY1 LYS 102 HG2 0.03 0.03 -0.05 -0.04 1.46 1.43 3i8iY1 LYS 102 HG3 0.02 -0.08 -0.13 -0.04 1.46 1.23 3i8iY1 LYS 102 HD2 -0.01 -0.10 -0.02 -0.04 1.69 1.51 3i8iY1 LYS 102 HD3 -0.02 -0.05 0.13 -0.04 1.68 1.69 3i8iY1 LYS 102 HE2 -0.09 -0.00 0.03 -0.04 2.99 2.88 3i8iY1 LYS 102 HE3 -0.08 -0.03 0.03 -0.04 2.99 2.86 3i8iY1 GLY 103 H -0.02 0.11 0.09 -0.55 8.43 8.06 3i8iY1 GLY 103 HA2 -0.01 0.02 0.37 -0.51 4.01 3.89 3i8iY1 GLY 103 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.77 3i8iY1 ILE 104 H 0.00 -0.06 -0.52 -0.55 8.25 7.13 3i8iY1 ILE 104 HA 0.00 0.05 0.53 -0.75 4.18 4.01 3i8iY1 ILE 104 HB 0.02 -0.16 0.05 -0.04 1.89 1.75 3i8iY1 ILE 104 HG12 0.01 -0.16 0.02 -0.04 1.49 1.33 3i8iY1 ILE 104 HG13 0.00 0.08 0.11 -0.04 1.21 1.36 3i8iY1 ILE 104 HG23 -0.00 0.03 -0.03 -0.04 0.93 0.89 3i8iY1 ILE 104 HD13 0.00 -0.00 0.00 -0.04 0.88 0.84 3i8iY1 PRO 105 HA -0.00 0.08 0.82 -0.51 4.44 4.83 3i8iY1 PRO 105 HB2 -0.00 0.01 0.08 -0.04 2.28 2.32 3i8iY1 PRO 105 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 3i8iY1 PRO 105 HG2 -0.01 0.08 0.24 -0.04 2.03 2.30 3i8iY1 PRO 105 HG3 -0.01 -0.00 0.10 -0.04 2.03 2.08 3i8iY1 PRO 105 HD2 -0.00 0.00 0.20 -0.04 3.68 3.84 3i8iY1 PRO 105 HD3 -0.00 0.12 0.01 -0.04 3.65 3.73 3i8iY1 GLN 106 H -0.00 0.12 -0.00 -0.55 8.47 8.04 3i8iY1 GLN 106 HA 0.00 -0.01 0.30 -0.75 4.36 3.89 3i8iY1 GLN 106 HB2 -0.00 -0.04 -0.35 -0.04 2.15 1.72 3i8iY1 GLN 106 HB3 -0.00 0.08 0.02 -0.04 2.02 2.08 3i8iY1 GLN 106 HG2 0.01 -0.06 0.07 -0.04 2.40 2.38 3i8iY1 GLN 106 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 3i8iY1 GLN 106 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 3i8iY1 GLN 106 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 3i8iY1 VAL 107 H 0.00 0.01 0.03 -0.55 8.24 7.73 3i8iY1 VAL 107 HA -0.08 0.19 0.73 -0.75 4.13 4.22 3i8iY1 VAL 107 HB 0.02 -0.03 0.08 -0.04 2.12 2.14 3i8iY1 VAL 107 HG13 0.01 -0.06 -0.05 -0.04 0.97 0.83 3i8iY1 VAL 107 HG23 -0.00 0.04 -0.15 -0.04 0.95 0.79 3i8iY1 LYS 108 H 0.04 0.23 0.14 -0.55 8.42 8.27 3i8iY1 LYS 108 HA 0.06 0.05 0.39 -0.75 4.32 4.07 3i8iY1 LYS 108 HB2 0.17 0.07 -0.49 -0.04 1.87 1.58 3i8iY1 LYS 108 HB3 0.30 -0.08 0.20 -0.04 1.79 2.17 3i8iY1 LYS 108 HG2 0.12 0.06 0.22 -0.04 1.46 1.82 3i8iY1 LYS 108 HG3 0.33 0.02 0.07 -0.04 1.46 1.84 3i8iY1 LYS 108 HD2 0.08 0.05 0.08 -0.04 1.69 1.87 3i8iY1 LYS 108 HD3 0.08 0.01 0.08 -0.04 1.68 1.81 3i8iY1 LYS 108 HE2 0.04 -0.03 0.01 -0.04 2.99 2.98 3i8iY1 LYS 108 HE3 0.07 0.03 0.03 -0.04 2.99 3.08 3i8iY1 SER 109 H 0.13 0.34 0.22 -0.55 8.46 8.60 3i8iY1 SER 109 HA 0.06 0.13 0.86 -0.75 4.49 4.79 3i8iY1 SER 109 HB2 0.03 -0.02 0.10 -0.04 3.95 4.02 3i8iY1 SER 109 HB3 0.04 -0.01 -0.25 -0.04 3.93 3.67 3i8iY1 GLY 110 H 0.03 0.12 0.04 -0.55 8.43 8.07 3i8iY1 GLY 110 HA2 -0.08 0.20 0.89 -0.51 4.01 4.51 3i8iY1 GLY 110 HA3 -0.05 -0.23 0.44 -0.51 4.01 3.66 3i8iY1 LEU 111 H -0.03 -0.12 -1.20 -0.55 8.37 6.48 3i8iY1 LEU 111 HA 0.01 -0.20 0.70 -0.75 4.35 4.11 3i8iY1 LEU 111 HB2 -0.01 -0.16 -0.01 -0.04 1.64 1.41 3i8iY1 LEU 111 HB3 -0.09 0.50 -0.22 -0.04 1.64 1.79 3i8iY1 LEU 111 HG -0.15 -0.21 -0.09 -0.04 1.64 1.15 3i8iY1 LEU 111 HD13 -0.61 -0.13 -0.03 -0.04 0.93 0.12 3i8iY1 LEU 111 HD23 0.11 -0.04 -0.35 -0.04 0.89 0.57 3i8iY1 LEU 112 H 0.09 -0.06 0.22 -0.55 8.37 8.07 3i8iY1 LEU 112 HA 0.32 0.37 1.62 -0.75 4.35 5.91 3i8iY1 LEU 112 HB2 0.14 -0.16 0.04 -0.04 1.64 1.62 3i8iY1 LEU 112 HB3 0.22 0.01 0.04 -0.04 1.64 1.86 3i8iY1 LEU 112 HG 0.09 -0.23 -1.54 -0.04 1.64 -0.08 3i8iY1 LEU 112 HD13 0.11 0.01 -0.12 -0.04 0.93 0.89 3i8iY1 LEU 112 HD23 0.10 -0.05 -0.29 -0.04 0.89 0.61 3i8iY1 GLN 113 H 0.17 0.04 0.11 -0.55 8.47 8.24 3i8iY1 GLN 113 HA 0.09 -0.23 0.35 -0.75 4.36 3.83 3i8iY1 GLN 113 HB2 0.08 0.02 -1.22 -0.04 2.15 0.98 3i8iY1 GLN 113 HB3 0.09 -0.06 -0.37 -0.04 2.02 1.64 3i8iY1 GLN 113 HG2 0.13 0.21 0.04 -0.04 2.40 2.74 3i8iY1 GLN 113 HG3 0.15 -0.05 -0.18 -0.04 2.39 2.28 3i8iY1 GLN 113 HE21 0.05 -0.23 -0.05 -0.04 6.97 6.71 3i8iY1 GLN 113 HE22 0.06 1.02 0.03 -0.04 7.69 8.76 3i8iY1 GLY 114 H 0.07 -0.06 0.06 -0.55 8.43 7.95 3i8iY1 GLY 114 HA2 0.08 0.33 0.84 -0.51 4.01 4.75 3i8iY1 GLY 114 HA3 0.07 -0.10 0.36 -0.51 4.01 3.83 3i8iY1 GLN 115 H 0.02 -0.03 0.23 -0.55 8.47 8.15 3i8iY1 GLN 115 HA 0.02 0.19 0.71 -0.75 4.36 4.52 3i8iY1 GLN 115 HB2 0.01 0.07 0.08 -0.04 2.15 2.27 3i8iY1 GLN 115 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.93 3i8iY1 GLN 115 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 3i8iY1 GLN 115 HG3 0.00 -0.00 -0.03 -0.04 2.39 2.31 3i8iY1 GLN 115 HE21 0.00 -0.00 0.06 -0.04 6.97 6.99 3i8iY1 GLN 115 HE22 -0.00 0.00 0.04 -0.04 7.69 7.69 3i8iY1 ILE 116 H 0.02 -0.04 0.14 -0.55 8.25 7.82 3i8iY1 ILE 116 HA 0.00 0.31 1.10 -0.75 4.18 4.84 3i8iY1 ILE 116 HB -0.01 0.04 -0.12 -0.04 1.89 1.76 3i8iY1 ILE 116 HG12 -0.01 -0.02 0.13 -0.04 1.49 1.55 3i8iY1 ILE 116 HG13 -0.00 0.02 0.12 -0.04 1.21 1.31 3i8iY1 ILE 116 HG23 -0.02 -0.03 0.05 -0.04 0.93 0.89 3i8iY1 ILE 116 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 3i8iY1 LEU 117 H 0.02 0.14 0.00 -0.55 8.37 7.98 3i8iY1 LEU 117 HA 0.02 0.04 0.34 -0.75 4.35 3.99 3i8iY1 LEU 117 HB2 0.01 0.45 0.28 -0.04 1.64 2.34 3i8iY1 LEU 117 HB3 0.01 -0.06 0.23 -0.04 1.64 1.78 3i8iY1 LEU 117 HG 0.01 0.00 -0.03 -0.04 1.64 1.58 3i8iY1 LEU 117 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 3i8iY1 LEU 117 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 3i8iY1 THR 118 H 0.02 0.13 0.20 -0.55 8.28 8.09 3i8iY1 THR 118 HA 0.02 0.26 0.28 -0.75 4.39 4.20 3i8iY1 THR 118 HB 0.01 0.01 0.12 -0.04 4.32 4.43 3i8iY1 THR 118 HG23 0.02 0.08 0.13 -0.04 1.22 1.41 3i8iY1 ALA 119 H 0.02 0.02 0.16 -0.55 8.40 8.05 3i8iY1 ALA 119 HA 0.03 -0.01 0.22 -0.75 4.34 3.82 3i8iY1 ALA 119 HB3 0.02 -0.09 0.20 -0.04 1.41 1.50 3i8iY1 LYS 120 H 0.03 0.07 0.16 -0.55 8.42 8.12 3i8iY1 LYS 120 HA 0.03 0.03 0.20 -0.75 4.32 3.83 3i8iY1 LYS 120 HB2 0.02 -0.02 -0.06 -0.04 1.87 1.77 3i8iY1 LYS 120 HB3 0.03 -0.07 -0.07 -0.04 1.79 1.64 3i8iY1 LYS 120 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 3i8iY1 LYS 120 HG3 0.02 -0.00 -0.00 -0.04 1.46 1.44 3i8iY1 LYS 120 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 3i8iY1 LYS 120 HD3 0.03 -0.00 0.06 -0.04 1.68 1.72 3i8iY1 LYS 120 HE2 0.02 0.04 0.17 -0.04 2.99 3.19 3i8iY1 LYS 120 HE3 0.02 -0.02 0.07 -0.04 2.99 3.02 3i8iY1 ASP 121 H 0.03 0.19 0.31 -0.55 8.40 8.38 3i8iY1 ASP 121 HA 0.05 0.11 0.37 -0.75 4.63 4.40 3i8iY1 ASP 121 HB2 0.08 0.12 0.16 -0.04 2.71 3.03 3i8iY1 ASP 121 HB3 0.08 -0.14 0.42 -0.04 2.70 3.02 3i8iY1 VAL 122 H 0.08 0.27 0.02 -0.55 8.24 8.06 3i8iY1 VAL 122 HA 0.06 0.10 0.32 -0.75 4.13 3.85 3i8iY1 VAL 122 HB 0.05 -0.00 0.12 -0.04 2.12 2.24 3i8iY1 VAL 122 HG13 0.09 0.06 0.04 -0.04 0.97 1.12 3i8iY1 VAL 122 HG23 0.06 0.01 0.01 -0.04 0.95 0.98 3i8iY1 GLU 123 H 0.03 0.15 -0.03 -0.55 8.60 8.22 3i8iY1 GLU 123 HA 0.02 0.05 0.35 -0.75 4.29 3.96 3i8iY1 GLU 123 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.03 3i8iY1 GLU 123 HB3 0.02 -0.12 0.02 -0.04 1.99 1.86 3i8iY1 GLU 123 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 3i8iY1 GLU 123 HG3 0.01 0.06 -0.11 -0.04 2.34 2.26 3i8iY1 ALA 124 H 0.01 0.04 0.05 -0.55 8.40 7.96 3i8iY1 ALA 124 HA 0.00 0.07 0.61 -0.75 4.34 4.26 3i8iY1 ALA 124 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 3i8iY1 LEU 125 H 0.01 0.33 0.21 -0.55 8.37 8.38 3i8iY1 LEU 125 HA -0.02 0.03 0.51 -0.75 4.35 4.11 3i8iY1 LEU 125 HB2 -0.00 0.01 0.08 -0.04 1.64 1.68 3i8iY1 LEU 125 HB3 0.01 -0.10 -0.20 -0.04 1.64 1.31 3i8iY1 LEU 125 HG -0.09 -0.14 -0.04 -0.04 1.64 1.32 3i8iY1 LEU 125 HD13 -0.08 0.01 0.10 -0.04 0.93 0.92 3i8iY1 LEU 125 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 3i8iY1 ALA 126 H 0.02 0.59 0.07 -0.55 8.40 8.54 3i8iY1 ALA 126 HA 0.02 0.15 0.63 -0.75 4.34 4.39 3i8iY1 ALA 126 HB3 0.05 -0.09 -0.01 -0.04 1.41 1.32 3i8iY1 GLU 127 H 0.02 -0.20 -0.39 -0.55 8.60 7.49 3i8iY1 GLU 127 HA 0.01 -0.09 0.24 -0.75 4.29 3.69 3i8iY1 GLU 127 HB2 0.01 -0.17 0.15 -0.04 2.09 2.03 3i8iY1 GLU 127 HB3 0.01 0.35 -0.08 -0.04 1.99 2.22 3i8iY1 GLU 127 HG2 0.00 0.01 -0.03 -0.04 2.34 2.29 3i8iY1 GLU 127 HG3 -0.00 -0.50 -0.04 -0.04 2.34 1.76 3i8iY1 LEU 128 H -0.00 0.10 -0.09 -0.55 8.37 7.84 3i8iY1 LEU 128 HA -0.01 0.12 0.46 -0.75 4.35 4.18 3i8iY1 LEU 128 HB2 -0.01 -0.09 -0.27 -0.04 1.64 1.23 3i8iY1 LEU 128 HB3 -0.01 -0.07 0.08 -0.04 1.64 1.60 3i8iY1 LEU 128 HG -0.02 -0.04 -0.05 -0.04 1.64 1.49 3i8iY1 LEU 128 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.81 3i8iY1 LEU 128 HD23 -0.01 0.20 0.08 -0.04 0.89 1.12 3i8iY1 PRO 129 HA -0.01 0.36 0.19 -0.51 4.44 4.47 3i8iY1 PRO 129 HB2 -0.01 0.03 -0.05 -0.04 2.28 2.21 3i8iY1 PRO 129 HB3 -0.01 0.25 0.11 -0.04 2.02 2.33 3i8iY1 PRO 129 HG2 -0.01 -0.04 0.05 -0.04 2.03 1.98 3i8iY1 PRO 129 HG3 -0.01 0.19 -0.16 -0.04 2.03 2.01 3i8iY1 PRO 129 HD2 -0.01 -0.82 0.37 -0.04 3.68 3.18 3i8iY1 PRO 129 HD3 -0.01 0.43 -0.50 -0.04 3.65 3.54 3i8iY1 THR 130 H -0.01 -0.20 0.33 -0.55 8.28 7.85 3i8iY1 THR 130 HA -0.01 0.17 0.44 -0.75 4.39 4.23 3i8iY1 THR 130 HB -0.01 -0.36 -0.04 -0.04 4.32 3.87 3i8iY1 THR 130 HG23 -0.02 0.04 0.11 -0.04 1.22 1.31 3i8iY1 MET 131 H -0.01 0.10 0.21 -0.55 8.47 8.22 3i8iY1 MET 131 HA -0.01 0.06 0.35 -0.75 4.52 4.17 3i8iY1 MET 131 HB2 -0.01 0.00 -0.18 -0.04 2.15 1.92 3i8iY1 MET 131 HB3 -0.01 0.06 0.09 -0.04 2.03 2.13 3i8iY1 MET 131 HG2 -0.01 0.07 0.03 -0.04 2.63 2.69 3i8iY1 MET 131 HG3 -0.01 0.03 0.04 -0.04 2.56 2.58 3i8iY1 MET 131 HE3 -0.01 0.03 0.01 -0.04 2.10 2.09 3i8iY1 ASP 132 H -0.01 -0.09 -1.07 -0.55 8.40 6.69 3i8iY1 ASP 132 HA -0.01 0.08 0.35 -0.75 4.63 4.30 3i8iY1 ASP 132 HB2 -0.01 0.08 0.04 -0.04 2.71 2.78 3i8iY1 ASP 132 HB3 -0.01 -0.06 -0.06 -0.04 2.70 2.54 3i8iY1 GLU 133 H -0.01 0.00 -0.42 -0.55 8.60 7.63 3i8iY1 GLU 133 HA -0.01 -0.09 0.40 -0.75 4.29 3.84 3i8iY1 GLU 133 HB2 -0.00 0.05 0.12 -0.04 2.09 2.22 3i8iY1 GLU 133 HB3 -0.00 -0.02 0.14 -0.04 1.99 2.06 3i8iY1 GLU 133 HG2 -0.01 0.00 -0.28 -0.04 2.34 2.01 3i8iY1 GLU 133 HG3 -0.01 0.14 0.00 -0.04 2.34 2.43 3i8iY1 LEU 134 H -0.01 2.72 0.54 -0.55 8.37 11.08 3i8iY1 LEU 134 HA -0.00 0.08 0.77 -0.75 4.35 4.44 3i8iY1 LEU 134 HB2 -0.01 -0.08 0.13 -0.04 1.64 1.65 3i8iY1 LEU 134 HB3 -0.01 0.09 -0.03 -0.04 1.64 1.65 3i8iY1 LEU 134 HG -0.01 -0.11 -0.02 -0.04 1.64 1.47 3i8iY1 LEU 134 HD13 -0.01 0.22 -0.03 -0.04 0.93 1.08 3i8iY1 LEU 134 HD23 -0.01 -0.04 0.09 -0.04 0.89 0.89 3i8iY1 ARG 135 H -0.01 0.32 0.24 -0.55 8.46 8.46 3i8iY1 ARG 135 HA -0.01 0.16 0.88 -0.75 4.34 4.61 3i8iY1 ARG 135 HB2 -0.01 0.05 0.08 -0.04 1.90 1.98 3i8iY1 ARG 135 HB3 -0.01 -0.00 -0.03 -0.04 1.80 1.72 3i8iY1 ARG 135 HG2 -0.01 0.03 0.02 -0.04 1.67 1.68 3i8iY1 ARG 135 HG3 -0.01 0.02 0.02 -0.04 1.67 1.66 3i8iY1 ARG 135 HD2 -0.01 -0.23 0.19 -0.04 3.22 3.13 3i8iY1 ARG 135 HD3 -0.01 0.05 0.11 -0.04 3.22 3.34 3i8iY1 ALA 136 H -0.00 -0.05 -0.24 -0.55 8.40 7.56 3i8iY1 ALA 136 HA -0.00 0.13 0.50 -0.75 4.34 4.21 3i8iY1 ALA 136 HB3 -0.00 0.07 0.05 -0.04 1.41 1.48 3i8iY1 GLU 137 H -0.00 -0.14 -0.57 -0.55 8.60 7.34 3i8iY1 GLU 137 HA -0.00 0.10 0.35 -0.75 4.29 3.98 3i8iY1 GLU 137 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.13 3i8iY1 GLU 137 HB3 -0.00 0.20 0.35 -0.04 1.99 2.50 3i8iY1 GLU 137 HG2 -0.00 -0.28 0.36 -0.04 2.34 2.38 3i8iY1 GLU 137 HG3 -0.00 0.16 -0.65 -0.04 2.34 1.81 3i8iY1 LEU 138 H -0.00 -0.07 -0.92 -0.55 8.37 6.83 3i8iY1 LEU 138 HA -0.00 -0.00 0.58 -0.75 4.35 4.17 3i8iY1 LEU 138 HB2 -0.00 0.07 0.23 -0.04 1.64 1.90 3i8iY1 LEU 138 HB3 -0.00 -0.14 0.35 -0.04 1.64 1.81 3i8iY1 LEU 138 HG -0.00 -0.03 0.08 -0.04 1.64 1.65 3i8iY1 LEU 138 HD13 -0.00 -0.02 -0.41 -0.04 0.93 0.46 3i8iY1 LEU 138 HD23 -0.00 0.00 0.04 -0.04 0.89 0.88 3i8iY1 VAL 139 H -0.00 0.15 0.01 -0.55 8.24 7.85 3i8iY1 VAL 139 HA -0.00 -0.03 0.39 -0.75 4.13 3.73 3i8iY1 VAL 139 HB -0.00 0.07 -0.69 -0.04 2.12 1.45 3i8iY1 VAL 139 HG13 -0.00 0.11 -0.11 -0.04 0.97 0.92 3i8iY1 VAL 139 HG23 -0.00 -0.06 0.06 -0.04 0.95 0.91 3i8iY1 GLY 140 H -0.00 0.72 -1.46 -0.55 8.43 7.14 3i8iY1 GLY 140 HA2 -0.00 -0.10 0.06 -0.51 4.01 3.46 3i8iY1 GLY 140 HA3 -0.00 0.10 0.57 -0.51 4.01 4.17 3i8iY1 VAL 141 H -0.00 -0.09 -0.03 -0.55 8.24 7.57 3i8iY1 VAL 141 HA -0.00 0.21 0.64 -0.75 4.13 4.23 3i8iY1 VAL 141 HB -0.00 0.28 0.24 -0.04 2.12 2.59 3i8iY1 VAL 141 HG13 -0.00 -0.05 0.19 -0.04 0.97 1.06 3i8iY1 VAL 141 HG23 -0.00 0.04 0.12 -0.04 0.95 1.07 3i8iY1 LEU 142 H -0.00 0.02 0.14 -0.55 8.37 7.98 3i8iY1 LEU 142 HA -0.00 0.02 0.33 -0.75 4.35 3.95 3i8iY1 LEU 142 HB2 -0.00 -0.00 0.14 -0.04 1.64 1.73 3i8iY1 LEU 142 HB3 -0.00 0.00 0.03 -0.04 1.64 1.63 3i8iY1 LEU 142 HG -0.00 0.02 0.08 -0.04 1.64 1.70 3i8iY1 LEU 142 HD13 -0.00 0.03 0.13 -0.04 0.93 1.05 3i8iY1 LEU 142 HD23 -0.00 0.10 -0.14 -0.04 0.89 0.81 3i8iY1 GLN 143 H -0.00 -0.07 0.13 -0.55 8.47 7.98 3i8iY1 GLN 143 HA -0.00 -0.06 0.28 -0.75 4.36 3.82 3i8iY1 GLN 143 HB2 -0.00 0.05 0.06 -0.04 2.15 2.22 3i8iY1 GLN 143 HB3 -0.00 -0.57 0.28 -0.04 2.02 1.69 3i8iY1 GLN 143 HG2 -0.00 -0.03 0.10 -0.04 2.40 2.43 3i8iY1 GLN 143 HG3 -0.00 0.00 0.06 -0.04 2.39 2.41 3i8iY1 GLN 143 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 3i8iY1 GLN 143 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 3i8iY1 ALA 144 H -0.00 -0.05 0.13 -0.55 8.40 7.94 3i8iY1 ALA 144 HA -0.00 -0.01 0.34 -0.75 4.34 3.92 3i8iY1 ALA 144 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46 3i8iY1 PRO 145 HA -0.00 0.05 0.19 -0.51 4.44 4.17 3i8iY1 PRO 145 HB2 -0.00 0.02 0.08 -0.04 2.28 2.34 3i8iY1 PRO 145 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 3i8iY1 PRO 145 HG2 -0.00 0.10 -0.06 -0.04 2.03 2.03 3i8iY1 PRO 145 HG3 -0.00 0.00 0.04 -0.04 2.03 2.03 3i8iY1 PRO 145 HD2 -0.00 0.04 0.16 -0.04 3.68 3.84 3i8iY1 PRO 145 HD3 -0.00 0.08 0.18 -0.04 3.65 3.87