============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 3 0.900 51.275 296.712 30.909 -99.200 -91.000 HIS 13 0.900 68.109 284.897 15.117 -99.200 -91.000 HIS 16 0.900 71.345 289.423 13.656 -99.200 -91.000 TYR 21 0.840 72.252 294.124 22.448 -99.200 -91.000 HIS 31 0.900 87.587 300.977 15.185 -99.200 -91.000 PHE 47 1.000 77.391 293.353 25.371 -99.200 -91.000 HIS 50 0.900 78.526 293.147 33.458 -99.200 -91.000 HIS 53 0.900 82.388 298.562 38.155 -99.200 -91.000 HIS 61 0.900 84.547 284.893 37.897 -99.200 -91.000 PHE 80 1.000 90.372 292.561 32.133 -99.200 -91.000 TYR 87 0.840 86.830 304.711 31.520 -99.200 -91.000 TYR 94 0.840 82.413 302.547 34.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8i01 MET 1 HA -0.54 -0.02 0.10 -0.75 4.52 3.31 3i8i01 MET 1 HB2 -0.18 0.06 0.07 -0.04 2.15 2.06 3i8i01 MET 1 HB3 -0.37 -0.46 0.23 -0.04 2.03 1.39 3i8i01 MET 1 HG2 -0.17 0.01 0.05 -0.04 2.63 2.47 3i8i01 MET 1 HG3 -0.67 -0.00 0.05 -0.04 2.56 1.90 3i8i01 MET 1 HE3 -0.05 0.00 0.01 -0.04 2.10 2.03 3i8i01 ARG 2 H -0.20 0.01 0.12 -0.55 8.46 7.83 3i8i01 ARG 2 HA -0.04 -0.03 0.32 -0.75 4.34 3.83 3i8i01 ARG 2 HB2 -0.04 0.32 0.59 -0.04 1.90 2.73 3i8i01 ARG 2 HB3 -0.02 -0.05 0.23 -0.04 1.80 1.92 3i8i01 ARG 2 HG2 -0.07 -0.05 -0.66 -0.04 1.67 0.85 3i8i01 ARG 2 HG3 -0.03 0.00 -0.07 -0.04 1.67 1.53 3i8i01 ARG 2 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 3i8i01 ARG 2 HD3 -0.03 -0.06 0.01 -0.04 3.22 3.10 3i8i01 HIS 3 H -0.10 -0.11 0.02 -0.55 8.41 7.67 3i8i01 HIS 3 HA -0.00 0.18 0.30 -0.75 4.63 4.35 3i8i01 HIS 3 HB2 -0.00 0.00 0.15 -0.04 3.26 3.37 3i8i01 HIS 3 HB3 -0.00 -0.16 0.24 -0.04 3.20 3.23 3i8i01 HIS 3 HD2 -0.00 -0.00 0.04 -0.04 6.97 6.97 3i8i01 HIS 3 HE1 -0.00 0.05 -0.01 -0.04 7.75 7.74 3i8i01 LEU 4 H 0.14 0.09 0.08 -0.55 8.37 8.14 3i8i01 LEU 4 HA 0.03 0.09 0.19 -0.75 4.35 3.91 3i8i01 LEU 4 HB2 0.04 -0.06 0.12 -0.04 1.64 1.70 3i8i01 LEU 4 HB3 0.02 0.02 0.12 -0.04 1.64 1.77 3i8i01 LEU 4 HG -0.00 -0.00 0.05 -0.04 1.64 1.65 3i8i01 LEU 4 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 3i8i01 LEU 4 HD23 -0.03 0.00 0.04 -0.04 0.89 0.86 3i8i01 LYS 5 H 0.05 1.35 0.25 -0.55 8.42 9.51 3i8i01 LYS 5 HA 0.02 -0.04 0.50 -0.75 4.32 4.05 3i8i01 LYS 5 HB2 0.02 0.12 0.03 -0.04 1.87 2.00 3i8i01 LYS 5 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 3i8i01 LYS 5 HG2 0.02 -0.06 -0.14 -0.04 1.46 1.24 3i8i01 LYS 5 HG3 0.03 -0.03 -0.43 -0.04 1.46 0.99 3i8i01 LYS 5 HD2 -0.01 -0.20 -0.03 -0.04 1.69 1.41 3i8i01 LYS 5 HD3 0.00 0.15 -0.01 -0.04 1.68 1.79 3i8i01 LYS 5 HE2 0.01 0.06 -0.02 -0.04 2.99 3.00 3i8i01 LYS 5 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 3i8i01 SER 6 H 0.01 0.11 0.22 -0.55 8.46 8.25 3i8i01 SER 6 HA 0.01 0.20 0.93 -0.75 4.49 4.88 3i8i01 SER 6 HB2 0.00 -0.01 0.08 -0.04 3.95 3.99 3i8i01 SER 6 HB3 -0.00 -0.03 -0.03 -0.04 3.93 3.82 3i8i01 GLY 7 H 0.00 0.07 0.05 -0.55 8.43 8.01 3i8i01 GLY 7 HA2 0.01 -0.06 0.39 -0.51 4.01 3.84 3i8i01 GLY 7 HA3 0.02 0.17 0.65 -0.51 4.01 4.35 3i8i01 ARG 8 H 0.04 0.07 0.10 -0.55 8.46 8.12 3i8i01 ARG 8 HA 0.02 0.17 0.56 -0.75 4.34 4.33 3i8i01 ARG 8 HB2 0.08 -0.02 -0.02 -0.04 1.90 1.90 3i8i01 ARG 8 HB3 0.03 -0.00 -0.07 -0.04 1.80 1.71 3i8i01 ARG 8 HG2 0.01 0.06 -0.07 -0.04 1.67 1.64 3i8i01 ARG 8 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.60 3i8i01 ARG 8 HD2 0.02 0.02 -0.11 -0.04 3.22 3.11 3i8i01 ARG 8 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.12 3i8i01 LYS 9 H 0.01 0.24 0.09 -0.55 8.42 8.20 3i8i01 LYS 9 HA -0.02 0.13 0.77 -0.75 4.32 4.44 3i8i01 LYS 9 HB2 -0.00 0.06 0.04 -0.04 1.87 1.92 3i8i01 LYS 9 HB3 -0.00 0.06 0.12 -0.04 1.79 1.93 3i8i01 LYS 9 HG2 -0.02 -0.11 -0.02 -0.04 1.46 1.27 3i8i01 LYS 9 HG3 -0.02 0.02 -0.07 -0.04 1.46 1.35 3i8i01 LYS 9 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 3i8i01 LYS 9 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 3i8i01 LYS 9 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 3i8i01 LYS 9 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 3i8i01 LEU 10 H -0.10 0.20 -0.06 -0.55 8.37 7.87 3i8i01 LEU 10 HA -0.05 0.20 0.42 -0.75 4.35 4.17 3i8i01 LEU 10 HB2 -0.16 -0.00 0.06 -0.04 1.64 1.50 3i8i01 LEU 10 HB3 -0.12 0.04 0.10 -0.04 1.64 1.62 3i8i01 LEU 10 HG -0.01 -0.03 -0.31 -0.04 1.64 1.24 3i8i01 LEU 10 HD13 0.03 0.02 -0.13 -0.04 0.93 0.81 3i8i01 LEU 10 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 3i8i01 ASN 11 H -0.04 0.35 -0.03 -0.55 8.53 8.26 3i8i01 ASN 11 HA -0.03 0.03 0.27 -0.75 4.76 4.28 3i8i01 ASN 11 HB2 -0.05 0.07 -0.17 -0.04 2.88 2.69 3i8i01 ASN 11 HB3 -0.02 0.00 0.19 -0.04 2.79 2.92 3i8i01 ASN 11 HD21 -0.02 0.03 -0.00 -0.04 7.03 7.00 3i8i01 ASN 11 HD22 -0.03 -0.01 -0.12 -0.04 7.74 7.54 3i8i01 ARG 12 H -0.10 0.12 -0.50 -0.55 8.46 7.43 3i8i01 ARG 12 HA -0.13 0.13 0.67 -0.75 4.34 4.26 3i8i01 ARG 12 HB2 -0.34 -0.12 -0.10 -0.04 1.90 1.30 3i8i01 ARG 12 HB3 -0.57 -0.12 0.03 -0.04 1.80 1.10 3i8i01 ARG 12 HG2 -0.63 0.05 -0.02 -0.04 1.67 1.02 3i8i01 ARG 12 HG3 -0.34 0.57 -0.17 -0.04 1.67 1.68 3i8i01 ARG 12 HD2 -0.53 -0.06 -0.05 -0.04 3.22 2.54 3i8i01 ARG 12 HD3 -1.33 -0.07 -0.28 -0.04 3.22 1.50 3i8i01 HIS 13 H -0.36 0.10 0.11 -0.55 8.41 7.71 3i8i01 HIS 13 HA -0.02 0.22 0.68 -0.75 4.63 4.76 3i8i01 HIS 13 HB2 0.00 -0.03 0.13 -0.04 3.26 3.33 3i8i01 HIS 13 HB3 0.01 0.11 0.04 -0.04 3.20 3.32 3i8i01 HIS 13 HD2 0.02 -0.16 -0.19 -0.04 6.97 6.59 3i8i01 HIS 13 HE1 -0.01 0.11 0.01 -0.04 7.75 7.81 3i8i01 SER 14 H 0.12 0.20 0.11 -0.55 8.46 8.35 3i8i01 SER 14 HA -0.01 0.11 0.34 -0.75 4.49 4.18 3i8i01 SER 14 HB2 0.05 0.08 0.04 -0.04 3.95 4.08 3i8i01 SER 14 HB3 0.04 0.10 0.12 -0.04 3.93 4.15 3i8i01 SER 15 H 0.21 0.13 -0.02 -0.55 8.46 8.23 3i8i01 SER 15 HA 0.04 0.09 0.30 -0.75 4.49 4.17 3i8i01 SER 15 HB2 0.09 0.09 0.01 -0.04 3.95 4.10 3i8i01 SER 15 HB3 0.11 0.03 0.10 -0.04 3.93 4.13 3i8i01 HIS 16 H -0.33 0.02 -0.30 -0.55 8.41 7.25 3i8i01 HIS 16 HA -0.18 0.09 0.33 -0.75 4.63 4.11 3i8i01 HIS 16 HB2 -0.83 -0.02 0.09 -0.04 3.26 2.47 3i8i01 HIS 16 HB3 -0.72 -0.07 0.15 -0.04 3.20 2.52 3i8i01 HIS 16 HD2 -0.17 -0.01 0.07 -0.04 6.97 6.81 3i8i01 HIS 16 HE1 -0.09 0.02 -0.04 -0.04 7.75 7.59 3i8i01 ARG 17 H -0.27 0.64 -0.05 -0.55 8.46 8.22 3i8i01 ARG 17 HA -0.49 0.01 0.37 -0.75 4.34 3.48 3i8i01 ARG 17 HB2 -0.32 -0.07 -0.06 -0.04 1.90 1.41 3i8i01 ARG 17 HB3 -0.23 0.13 0.05 -0.04 1.80 1.71 3i8i01 ARG 17 HG2 -0.44 0.04 -0.18 -0.04 1.67 1.04 3i8i01 ARG 17 HG3 -0.90 -0.07 -0.04 -0.04 1.67 0.61 3i8i01 ARG 17 HD2 -0.07 0.23 -0.00 -0.04 3.22 3.34 3i8i01 ARG 17 HD3 -0.21 -0.16 -0.04 -0.04 3.22 2.77 3i8i01 LEU 18 H -0.16 0.67 -0.06 -0.55 8.37 8.28 3i8i01 LEU 18 HA -0.17 0.00 0.48 -0.75 4.35 3.90 3i8i01 LEU 18 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 3i8i01 LEU 18 HB3 -0.02 0.11 0.08 -0.04 1.64 1.76 3i8i01 LEU 18 HG 0.07 -0.02 -0.03 -0.04 1.64 1.63 3i8i01 LEU 18 HD13 0.06 0.01 -0.17 -0.04 0.93 0.78 3i8i01 LEU 18 HD23 0.13 -0.02 0.06 -0.04 0.89 1.02 3i8i01 ALA 19 H -0.06 0.59 -0.19 -0.55 8.40 8.19 3i8i01 ALA 19 HA 0.01 0.05 0.48 -0.75 4.34 4.12 3i8i01 ALA 19 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 3i8i01 LEU 20 H -0.19 0.28 -0.63 -0.55 8.37 7.28 3i8i01 LEU 20 HA -0.04 0.07 0.65 -0.75 4.35 4.28 3i8i01 LEU 20 HB2 -0.21 0.01 0.08 -0.04 1.64 1.48 3i8i01 LEU 20 HB3 -0.43 0.26 0.33 -0.04 1.64 1.76 3i8i01 LEU 20 HG -0.10 -0.01 -0.23 -0.04 1.64 1.26 3i8i01 LEU 20 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.83 3i8i01 LEU 20 HD23 -0.22 -0.02 0.00 -0.04 0.89 0.61 3i8i01 TYR 21 H -0.48 0.56 0.19 -0.55 8.29 8.00 3i8i01 TYR 21 HA -0.30 -0.02 0.34 -0.75 4.56 3.83 3i8i01 TYR 21 HB2 -0.70 0.10 0.18 -0.04 3.06 2.60 3i8i01 TYR 21 HB3 -1.62 -0.02 0.02 -0.04 2.98 1.32 3i8i01 TYR 21 HD2 -0.25 -0.02 0.00 -0.04 7.15 6.85 3i8i01 TYR 21 HE2 -0.10 -0.01 -0.05 -0.04 6.85 6.65 3i8i01 ARG 22 H -0.09 0.53 -0.34 -0.55 8.46 8.01 3i8i01 ARG 22 HA 0.34 0.02 0.39 -0.75 4.34 4.33 3i8i01 ARG 22 HB2 0.06 -0.04 0.11 -0.04 1.90 1.98 3i8i01 ARG 22 HB3 0.12 0.07 0.01 -0.04 1.80 1.96 3i8i01 ARG 22 HG2 0.38 -0.04 0.10 -0.04 1.67 2.07 3i8i01 ARG 22 HG3 0.13 0.21 0.12 -0.04 1.67 2.09 3i8i01 ARG 22 HD2 0.08 -0.07 -0.06 -0.04 3.22 3.13 3i8i01 ARG 22 HD3 0.12 0.07 -0.00 -0.04 3.22 3.37 3i8i01 ASN 23 H 0.02 0.35 -0.28 -0.55 8.53 8.07 3i8i01 ASN 23 HA 0.06 0.03 0.48 -0.75 4.76 4.58 3i8i01 ASN 23 HB2 0.02 0.07 0.26 -0.04 2.88 3.18 3i8i01 ASN 23 HB3 0.03 -0.10 0.05 -0.04 2.79 2.73 3i8i01 ASN 23 HD21 0.02 -0.07 0.05 -0.04 7.03 6.98 3i8i01 ASN 23 HD22 0.02 -0.07 0.06 -0.04 7.74 7.70 3i8i01 GLN 24 H 0.04 0.76 -0.12 -0.55 8.47 8.60 3i8i01 GLN 24 HA 0.05 -0.02 0.37 -0.75 4.36 4.01 3i8i01 GLN 24 HB2 0.06 0.09 0.07 -0.04 2.15 2.33 3i8i01 GLN 24 HB3 0.06 -0.06 -0.01 -0.04 2.02 1.96 3i8i01 GLN 24 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.33 3i8i01 GLN 24 HG3 0.02 0.03 -0.10 -0.04 2.39 2.30 3i8i01 GLN 24 HE21 0.04 -0.01 -0.09 -0.04 6.97 6.87 3i8i01 GLN 24 HE22 0.07 0.02 -0.02 -0.04 7.69 7.73 3i8i01 ALA 25 H 0.16 0.63 -0.21 -0.55 8.40 8.43 3i8i01 ALA 25 HA 0.17 -0.07 0.36 -0.75 4.34 4.05 3i8i01 ALA 25 HB3 0.37 0.05 0.10 -0.04 1.41 1.88 3i8i01 LYS 26 H 0.13 0.60 0.04 -0.55 8.42 8.64 3i8i01 LYS 26 HA 0.08 -0.02 0.28 -0.75 4.32 3.91 3i8i01 LYS 26 HB2 0.08 0.10 0.16 -0.04 1.87 2.16 3i8i01 LYS 26 HB3 0.07 -0.07 0.00 -0.04 1.79 1.75 3i8i01 LYS 26 HG2 0.07 -0.05 0.15 -0.04 1.46 1.58 3i8i01 LYS 26 HG3 0.10 0.28 0.18 -0.04 1.46 1.97 3i8i01 LYS 26 HD2 0.06 -0.07 0.02 -0.04 1.69 1.66 3i8i01 LYS 26 HD3 0.05 -0.07 0.04 -0.04 1.68 1.65 3i8i01 LYS 26 HE2 0.05 0.51 0.11 -0.04 2.99 3.62 3i8i01 LYS 26 HE3 0.07 0.03 -0.07 -0.04 2.99 2.97 3i8i01 SER 27 H 0.09 0.53 -0.38 -0.55 8.46 8.15 3i8i01 SER 27 HA 0.16 -0.03 0.36 -0.75 4.49 4.23 3i8i01 SER 27 HB2 0.06 0.11 0.19 -0.04 3.95 4.27 3i8i01 SER 27 HB3 0.04 -0.10 -0.00 -0.04 3.93 3.83 3i8i01 LEU 28 H 0.09 0.85 0.10 -0.55 8.37 8.87 3i8i01 LEU 28 HA 0.10 -0.07 0.23 -0.75 4.35 3.85 3i8i01 LEU 28 HB2 0.07 -0.02 0.04 -0.04 1.64 1.70 3i8i01 LEU 28 HB3 0.09 0.09 0.10 -0.04 1.64 1.88 3i8i01 LEU 28 HG 0.06 -0.06 -0.19 -0.04 1.64 1.42 3i8i01 LEU 28 HD13 0.07 -0.01 -0.37 -0.04 0.93 0.58 3i8i01 LEU 28 HD23 0.06 -0.04 -0.28 -0.04 0.89 0.59 3i8i01 LEU 29 H 0.09 0.81 -0.20 -0.55 8.37 8.53 3i8i01 LEU 29 HA 0.07 0.01 0.46 -0.75 4.35 4.13 3i8i01 LEU 29 HB2 0.07 0.17 -0.04 -0.04 1.64 1.80 3i8i01 LEU 29 HB3 0.06 -0.01 0.10 -0.04 1.64 1.75 3i8i01 LEU 29 HG 0.06 -0.01 0.02 -0.04 1.64 1.66 3i8i01 LEU 29 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 3i8i01 LEU 29 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 3i8i01 THR 30 H 0.12 0.18 -0.75 -0.55 8.28 7.28 3i8i01 THR 30 HA -0.03 0.16 1.11 -0.75 4.39 4.88 3i8i01 THR 30 HB 0.16 0.24 0.23 -0.04 4.32 4.91 3i8i01 THR 30 HG23 -0.42 -0.06 -0.11 -0.04 1.22 0.59 3i8i01 HIS 31 H 0.24 0.29 0.24 -0.55 8.41 8.63 3i8i01 HIS 31 HA 0.02 0.18 0.90 -0.75 4.63 4.98 3i8i01 HIS 31 HB2 0.03 0.17 0.18 -0.04 3.26 3.60 3i8i01 HIS 31 HB3 0.02 -0.03 0.25 -0.04 3.20 3.39 3i8i01 HIS 31 HD2 0.02 -0.03 0.04 -0.04 6.97 6.95 3i8i01 HIS 31 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 3i8i01 GLY 32 H 0.10 0.22 0.02 -0.55 8.43 8.22 3i8i01 GLY 32 HA2 0.08 0.03 0.44 -0.51 4.01 4.04 3i8i01 GLY 32 HA3 0.07 0.09 0.49 -0.51 4.01 4.15 3i8i01 ARG 33 H 0.12 0.17 -0.85 -0.55 8.46 7.34 3i8i01 ARG 33 HA 0.05 0.24 0.87 -0.75 4.34 4.75 3i8i01 ARG 33 HB2 0.05 0.06 -0.06 -0.04 1.90 1.90 3i8i01 ARG 33 HB3 0.05 -0.00 -0.02 -0.04 1.80 1.79 3i8i01 ARG 33 HG2 0.02 0.01 -0.12 -0.04 1.67 1.55 3i8i01 ARG 33 HG3 0.03 -0.05 -0.12 -0.04 1.67 1.49 3i8i01 ARG 33 HD2 0.02 -0.01 -0.14 -0.04 3.22 3.05 3i8i01 ARG 33 HD3 0.02 -0.09 -0.13 -0.04 3.22 2.98 3i8i01 ILE 34 H 0.03 0.74 0.41 -0.55 8.25 8.88 3i8i01 ILE 34 HA -0.03 0.14 0.79 -0.75 4.18 4.32 3i8i01 ILE 34 HB 0.02 -0.03 -0.02 -0.04 1.89 1.83 3i8i01 ILE 34 HG12 0.05 -0.07 -0.60 -0.04 1.49 0.83 3i8i01 ILE 34 HG13 0.04 -0.01 -0.19 -0.04 1.21 1.00 3i8i01 ILE 34 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3i8i01 ILE 34 HD13 -0.08 0.06 -0.03 -0.04 0.88 0.79 3i8i01 THR 35 H -0.02 0.22 0.16 -0.55 8.28 8.09 3i8i01 THR 35 HA 0.00 0.23 1.13 -0.75 4.39 5.00 3i8i01 THR 35 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 3i8i01 THR 35 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.05 3i8i01 THR 36 H 0.00 0.60 0.22 -0.55 8.28 8.56 3i8i01 THR 36 HA -0.00 0.19 0.69 -0.75 4.39 4.52 3i8i01 THR 36 HB 0.00 -0.16 0.18 -0.04 4.32 4.30 3i8i01 THR 36 HG23 0.00 0.02 -0.31 -0.04 1.22 0.89 3i8i01 THR 37 H 0.00 0.12 0.13 -0.55 8.28 7.98 3i8i01 THR 37 HA -0.00 0.29 0.84 -0.75 4.39 4.76 3i8i01 THR 37 HB -0.00 0.07 0.08 -0.04 4.32 4.43 3i8i01 THR 37 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.18 3i8i01 VAL 38 H 0.00 0.52 0.18 -0.55 8.24 8.39 3i8i01 VAL 38 HA 0.00 0.03 0.20 -0.75 4.13 3.62 3i8i01 VAL 38 HB 0.00 0.04 0.05 -0.04 2.12 2.16 3i8i01 VAL 38 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 3i8i01 VAL 38 HG23 0.00 0.10 -0.18 -0.04 0.95 0.83 3i8i01 PRO 39 HA 0.00 0.11 0.51 -0.51 4.44 4.56 3i8i01 PRO 39 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 3i8i01 PRO 39 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 3i8i01 PRO 39 HG2 -0.00 0.09 0.03 -0.04 2.03 2.11 3i8i01 PRO 39 HG3 -0.00 0.08 -0.01 -0.04 2.03 2.06 3i8i01 PRO 39 HD2 -0.00 0.04 -0.04 -0.04 3.68 3.64 3i8i01 PRO 39 HD3 -0.00 0.15 0.11 -0.04 3.65 3.86 3i8i01 LYS 40 H 0.01 0.14 -0.16 -0.55 8.42 7.85 3i8i01 LYS 40 HA 0.05 0.03 0.29 -0.75 4.32 3.94 3i8i01 LYS 40 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 3i8i01 LYS 40 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 3i8i01 LYS 40 HG2 -0.01 0.01 0.01 -0.04 1.46 1.44 3i8i01 LYS 40 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 3i8i01 LYS 40 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 3i8i01 LYS 40 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.63 3i8i01 LYS 40 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 3i8i01 LYS 40 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.97 3i8i01 ALA 41 H 0.01 0.30 -0.83 -0.55 8.40 7.34 3i8i01 ALA 41 HA 0.01 0.07 0.57 -0.75 4.34 4.24 3i8i01 ALA 41 HB3 0.01 0.03 -0.11 -0.04 1.41 1.30 3i8i01 LYS 42 H -0.00 0.71 0.16 -0.55 8.42 8.74 3i8i01 LYS 42 HA -0.01 -0.00 0.30 -0.75 4.32 3.85 3i8i01 LYS 42 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 3i8i01 LYS 42 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.83 3i8i01 LYS 42 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 3i8i01 LYS 42 HG3 -0.00 0.25 0.10 -0.04 1.46 1.77 3i8i01 LYS 42 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 3i8i01 LYS 42 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 3i8i01 LYS 42 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 3i8i01 LYS 42 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3i8i01 GLU 43 H -0.02 0.09 -1.29 -0.55 8.60 6.83 3i8i01 GLU 43 HA -0.09 0.10 0.81 -0.75 4.29 4.36 3i8i01 GLU 43 HB2 0.01 0.14 -0.06 -0.04 2.09 2.13 3i8i01 GLU 43 HB3 -0.06 0.07 -0.05 -0.04 1.99 1.90 3i8i01 GLU 43 HG2 0.10 -0.00 -0.04 -0.04 2.34 2.36 3i8i01 GLU 43 HG3 -0.34 -0.01 0.02 -0.04 2.34 1.97 3i8i01 LEU 44 H -0.04 0.36 0.08 -0.55 8.37 8.22 3i8i01 LEU 44 HA -0.09 -0.00 0.37 -0.75 4.35 3.87 3i8i01 LEU 44 HB2 0.01 0.20 0.28 -0.04 1.64 2.09 3i8i01 LEU 44 HB3 0.03 -0.01 -0.07 -0.04 1.64 1.55 3i8i01 LEU 44 HG 0.05 0.01 0.02 -0.04 1.64 1.67 3i8i01 LEU 44 HD13 0.06 0.01 -0.14 -0.04 0.93 0.82 3i8i01 LEU 44 HD23 0.13 -0.02 -0.00 -0.04 0.89 0.95 3i8i01 ARG 45 H -0.02 0.31 -0.50 -0.55 8.46 7.69 3i8i01 ARG 45 HA -0.00 0.04 0.31 -0.75 4.34 3.93 3i8i01 ARG 45 HB2 -0.03 -0.03 0.07 -0.04 1.90 1.87 3i8i01 ARG 45 HB3 -0.04 -0.01 -0.00 -0.04 1.80 1.70 3i8i01 ARG 45 HG2 -0.02 0.05 -0.11 -0.04 1.67 1.55 3i8i01 ARG 45 HG3 -0.01 0.01 -0.13 -0.04 1.67 1.50 3i8i01 ARG 45 HD2 -0.01 -0.04 -0.13 -0.04 3.22 3.00 3i8i01 ARG 45 HD3 -0.02 0.14 -0.11 -0.04 3.22 3.19 3i8i01 GLY 46 H -0.04 0.24 -0.02 -0.55 8.43 8.07 3i8i01 GLY 46 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 3i8i01 GLY 46 HA3 -0.03 0.09 0.30 -0.51 4.01 3.86 3i8i01 PHE 47 H 0.08 0.20 -0.92 -0.55 8.34 7.15 3i8i01 PHE 47 HA -0.03 0.07 0.55 -0.75 4.62 4.45 3i8i01 PHE 47 HB2 -0.25 -0.00 0.01 -0.04 3.15 2.87 3i8i01 PHE 47 HB3 -0.09 0.13 0.12 -0.04 3.06 3.17 3i8i01 PHE 47 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.17 3i8i01 PHE 47 HE2 0.09 0.03 -0.08 -0.04 7.38 7.38 3i8i01 PHE 47 HZ 0.09 0.05 -0.04 -0.04 7.32 7.38 3i8i01 VAL 48 H 0.13 0.68 0.20 -0.55 8.24 8.71 3i8i01 VAL 48 HA -0.04 0.05 0.45 -0.75 4.13 3.84 3i8i01 VAL 48 HB 0.04 0.04 0.16 -0.04 2.12 2.32 3i8i01 VAL 48 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 3i8i01 VAL 48 HG23 0.14 0.03 0.02 -0.04 0.95 1.10 3i8i01 ASP 49 H -0.01 0.65 0.01 -0.55 8.40 8.50 3i8i01 ASP 49 HA -0.00 -0.02 0.29 -0.75 4.63 4.15 3i8i01 ASP 49 HB2 -0.08 0.08 -0.03 -0.04 2.71 2.64 3i8i01 ASP 49 HB3 -0.26 -0.04 -0.02 -0.04 2.70 2.33 3i8i01 HIS 50 H 0.05 0.34 -0.53 -0.55 8.41 7.72 3i8i01 HIS 50 HA -0.01 -0.04 0.28 -0.75 4.63 4.10 3i8i01 HIS 50 HB2 -0.07 0.05 0.13 -0.04 3.26 3.34 3i8i01 HIS 50 HB3 -0.16 0.20 0.12 -0.04 3.20 3.32 3i8i01 HIS 50 HD2 -0.14 0.03 -0.08 -0.04 6.97 6.73 3i8i01 HIS 50 HE1 -0.06 -0.02 -0.03 -0.04 7.75 7.59 3i8i01 LEU 51 H -0.14 0.40 -0.19 -0.55 8.37 7.89 3i8i01 LEU 51 HA -0.26 -0.04 0.39 -0.75 4.35 3.68 3i8i01 LEU 51 HB2 -0.11 0.11 0.21 -0.04 1.64 1.81 3i8i01 LEU 51 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.46 3i8i01 LEU 51 HG -0.51 0.18 0.07 -0.04 1.64 1.33 3i8i01 LEU 51 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.71 3i8i01 LEU 51 HD23 -0.21 -0.04 0.00 -0.04 0.89 0.60 3i8i01 ILE 52 H -0.01 0.68 -0.09 -0.55 8.25 8.27 3i8i01 ILE 52 HA -0.04 0.05 0.40 -0.75 4.18 3.83 3i8i01 ILE 52 HB 0.21 0.00 0.15 -0.04 1.89 2.21 3i8i01 ILE 52 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.39 3i8i01 ILE 52 HG13 0.00 0.06 -0.11 -0.04 1.21 1.12 3i8i01 ILE 52 HG23 -0.42 0.00 -0.21 -0.04 0.93 0.27 3i8i01 ILE 52 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.55 3i8i01 HIS 53 H 0.28 0.56 0.07 -0.55 8.41 8.78 3i8i01 HIS 53 HA -0.04 0.04 0.32 -0.75 4.63 4.19 3i8i01 HIS 53 HB2 0.34 -0.02 0.11 -0.04 3.26 3.66 3i8i01 HIS 53 HB3 0.05 0.08 0.00 -0.04 3.20 3.29 3i8i01 HIS 53 HD2 0.07 -0.04 -0.01 -0.04 6.97 6.95 3i8i01 HIS 53 HE1 0.03 0.04 -0.00 -0.04 7.75 7.78 3i8i01 LEU 54 H -0.10 0.39 -0.82 -0.55 8.37 7.28 3i8i01 LEU 54 HA -0.16 -0.04 0.53 -0.75 4.35 3.92 3i8i01 LEU 54 HB2 -0.29 0.29 0.19 -0.04 1.64 1.78 3i8i01 LEU 54 HB3 -0.12 0.00 0.03 -0.04 1.64 1.50 3i8i01 LEU 54 HG -0.14 -0.14 0.04 -0.04 1.64 1.36 3i8i01 LEU 54 HD13 -0.18 -0.00 -0.01 -0.04 0.93 0.69 3i8i01 LEU 54 HD23 -0.46 0.00 -0.06 -0.04 0.89 0.33 3i8i01 ALA 55 H -0.17 0.56 0.14 -0.55 8.40 8.38 3i8i01 ALA 55 HA -1.52 -0.05 0.38 -0.75 4.34 2.39 3i8i01 ALA 55 HB3 -0.24 0.01 0.09 -0.04 1.41 1.24 3i8i01 LYS 56 H -0.14 0.31 -0.53 -0.55 8.42 7.50 3i8i01 LYS 56 HA -0.13 0.05 0.39 -0.75 4.32 3.87 3i8i01 LYS 56 HB2 0.02 -0.13 0.11 -0.04 1.87 1.82 3i8i01 LYS 56 HB3 0.17 0.04 0.08 -0.04 1.79 2.03 3i8i01 LYS 56 HG2 -0.05 0.03 -0.06 -0.04 1.46 1.34 3i8i01 LYS 56 HG3 -0.09 -0.01 -0.03 -0.04 1.46 1.28 3i8i01 LYS 56 HD2 -0.29 0.04 -0.22 -0.04 1.69 1.18 3i8i01 LYS 56 HD3 -0.38 -0.09 -0.18 -0.04 1.68 1.00 3i8i01 LYS 56 HE2 -1.07 -0.15 -0.04 -0.04 2.99 1.68 3i8i01 LYS 56 HE3 -0.55 -0.08 0.01 -0.04 2.99 2.33 3i8i01 ARG 57 H -0.07 0.49 0.02 -0.55 8.46 8.35 3i8i01 ARG 57 HA -0.04 0.02 0.40 -0.75 4.34 3.96 3i8i01 ARG 57 HB2 -0.07 -0.01 0.16 -0.04 1.90 1.94 3i8i01 ARG 57 HB3 -0.10 0.13 0.21 -0.04 1.80 2.01 3i8i01 ARG 57 HG2 -0.02 -0.00 0.16 -0.04 1.67 1.77 3i8i01 ARG 57 HG3 -0.03 -0.02 0.06 -0.04 1.67 1.64 3i8i01 ARG 57 HD2 -0.05 0.29 -0.16 -0.04 3.22 3.26 3i8i01 ARG 57 HD3 0.00 -0.34 -0.09 -0.04 3.22 2.75 3i8i01 GLY 58 H -0.30 0.07 -1.45 -0.55 8.43 6.20 3i8i01 GLY 58 HA2 -0.65 -0.04 0.27 -0.51 4.01 3.08 3i8i01 GLY 58 HA3 -0.23 0.11 0.27 -0.51 4.01 3.64 3i8i01 ASP 59 H -0.00 0.15 -0.22 -0.55 8.40 7.79 3i8i01 ASP 59 HA 0.06 0.16 0.51 -0.75 4.63 4.61 3i8i01 ASP 59 HB2 0.06 -0.23 0.30 -0.04 2.71 2.79 3i8i01 ASP 59 HB3 0.03 0.17 0.20 -0.04 2.70 3.06 3i8i01 LEU 60 H 0.09 0.10 0.19 -0.55 8.37 8.20 3i8i01 LEU 60 HA 0.11 0.28 0.84 -0.75 4.35 4.82 3i8i01 LEU 60 HB2 0.05 0.09 0.07 -0.04 1.64 1.81 3i8i01 LEU 60 HB3 0.06 -0.01 0.15 -0.04 1.64 1.79 3i8i01 LEU 60 HG 0.06 -0.04 -0.22 -0.04 1.64 1.40 3i8i01 LEU 60 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 3i8i01 LEU 60 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 3i8i01 HIS 61 H 0.17 0.09 0.10 -0.55 8.41 8.22 3i8i01 HIS 61 HA 0.03 0.11 0.39 -0.75 4.63 4.41 3i8i01 HIS 61 HB2 0.02 0.02 0.13 -0.04 3.26 3.40 3i8i01 HIS 61 HB3 0.02 -0.01 0.05 -0.04 3.20 3.22 3i8i01 HIS 61 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 3i8i01 HIS 61 HE1 0.01 0.03 -0.03 -0.04 7.75 7.71 3i8i01 ALA 62 H 0.12 0.06 -0.37 -0.55 8.40 7.67 3i8i01 ALA 62 HA -0.05 0.04 0.31 -0.75 4.34 3.88 3i8i01 ALA 62 HB3 0.04 0.06 -0.18 -0.04 1.41 1.29 3i8i01 ARG 63 H 0.21 0.16 -0.59 -0.55 8.46 7.69 3i8i01 ARG 63 HA -0.16 0.06 0.31 -0.75 4.34 3.81 3i8i01 ARG 63 HB2 0.07 0.15 0.15 -0.04 1.90 2.23 3i8i01 ARG 63 HB3 -0.06 0.02 0.02 -0.04 1.80 1.74 3i8i01 ARG 63 HG2 -0.45 -0.05 -0.01 -0.04 1.67 1.12 3i8i01 ARG 63 HG3 -1.14 0.05 0.01 -0.04 1.67 0.55 3i8i01 ARG 63 HD2 -0.09 0.02 0.01 -0.04 3.22 3.12 3i8i01 ARG 63 HD3 -0.15 -0.04 -0.04 -0.04 3.22 2.95 3i8i01 ARG 64 H 0.01 0.43 -0.26 -0.55 8.46 8.08 3i8i01 ARG 64 HA -0.03 0.08 0.46 -0.75 4.34 4.09 3i8i01 ARG 64 HB2 0.02 0.09 0.11 -0.04 1.90 2.07 3i8i01 ARG 64 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 3i8i01 ARG 64 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 3i8i01 ARG 64 HG3 0.01 0.08 0.00 -0.04 1.67 1.72 3i8i01 ARG 64 HD2 0.07 -0.04 -0.05 -0.04 3.22 3.16 3i8i01 ARG 64 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 3i8i01 LEU 65 H -0.08 0.37 -0.24 -0.55 8.37 7.88 3i8i01 LEU 65 HA -0.06 0.08 0.56 -0.75 4.35 4.17 3i8i01 LEU 65 HB2 -0.13 0.06 0.17 -0.04 1.64 1.69 3i8i01 LEU 65 HB3 -0.09 -0.01 -0.03 -0.04 1.64 1.48 3i8i01 LEU 65 HG -0.14 -0.02 -0.01 -0.04 1.64 1.42 3i8i01 LEU 65 HD13 -0.35 0.12 -0.09 -0.04 0.93 0.56 3i8i01 LEU 65 HD23 -0.41 -0.02 -0.12 -0.04 0.89 0.30 3i8i01 VAL 66 H -0.00 0.63 0.07 -0.55 8.24 8.39 3i8i01 VAL 66 HA -0.05 0.01 0.38 -0.75 4.13 3.72 3i8i01 VAL 66 HB 0.10 0.08 0.03 -0.04 2.12 2.29 3i8i01 VAL 66 HG13 0.05 -0.02 -0.04 -0.04 0.97 0.93 3i8i01 VAL 66 HG23 0.07 0.05 0.07 -0.04 0.95 1.10 3i8i01 LEU 67 H -0.04 0.30 -0.71 -0.55 8.37 7.37 3i8i01 LEU 67 HA -0.04 -0.04 0.37 -0.75 4.35 3.89 3i8i01 LEU 67 HB2 -0.09 0.72 0.22 -0.04 1.64 2.44 3i8i01 LEU 67 HB3 -0.04 0.03 0.00 -0.04 1.64 1.59 3i8i01 LEU 67 HG -0.04 -0.05 -0.03 -0.04 1.64 1.48 3i8i01 LEU 67 HD13 -0.08 -0.05 -0.24 -0.04 0.93 0.52 3i8i01 LEU 67 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 3i8i01 ARG 68 H -0.01 0.63 -0.55 -0.55 8.46 7.97 3i8i01 ARG 68 HA 0.01 0.06 0.55 -0.75 4.34 4.20 3i8i01 ARG 68 HB2 0.01 0.16 0.18 -0.04 1.90 2.21 3i8i01 ARG 68 HB3 0.03 -0.09 0.01 -0.04 1.80 1.71 3i8i01 ARG 68 HG2 0.01 -0.07 0.06 -0.04 1.67 1.63 3i8i01 ARG 68 HG3 -0.01 0.39 0.23 -0.04 1.67 2.25 3i8i01 ARG 68 HD2 0.01 -0.01 0.06 -0.04 3.22 3.24 3i8i01 ARG 68 HD3 0.02 -0.06 0.02 -0.04 3.22 3.16 3i8i01 ASP 69 H 0.02 0.29 -0.12 -0.55 8.40 8.05 3i8i01 ASP 69 HA 0.11 0.14 0.67 -0.75 4.63 4.79 3i8i01 ASP 69 HB2 -0.01 0.06 0.08 -0.04 2.71 2.80 3i8i01 ASP 69 HB3 0.19 -0.03 0.12 -0.04 2.70 2.93 3i8i01 LEU 70 H 0.03 0.04 -0.44 -0.55 8.37 7.44 3i8i01 LEU 70 HA 0.06 0.24 1.04 -0.75 4.35 4.93 3i8i01 LEU 70 HB2 0.00 0.03 -0.01 -0.04 1.64 1.62 3i8i01 LEU 70 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.54 3i8i01 LEU 70 HG 0.02 0.06 -0.21 -0.04 1.64 1.46 3i8i01 LEU 70 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.76 3i8i01 LEU 70 HD23 0.07 0.04 -0.09 -0.04 0.89 0.88 3i8i01 GLN 71 H 0.01 0.30 -0.02 -0.55 8.47 8.21 3i8i01 GLN 71 HA -0.00 0.12 0.38 -0.75 4.36 4.11 3i8i01 GLN 71 HB2 0.02 0.04 -0.60 -0.04 2.15 1.57 3i8i01 GLN 71 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 3i8i01 GLN 71 HG2 0.02 -0.05 -0.03 -0.04 2.40 2.30 3i8i01 GLN 71 HG3 0.01 -0.06 0.09 -0.04 2.39 2.38 3i8i01 GLN 71 HE21 0.04 0.45 0.04 -0.04 6.97 7.45 3i8i01 GLN 71 HE22 0.04 -0.07 -0.24 -0.04 7.69 7.37 3i8i01 ASP 72 H 0.00 0.28 -0.78 -0.55 8.40 7.36 3i8i01 ASP 72 HA -0.01 0.04 0.78 -0.75 4.63 4.69 3i8i01 ASP 72 HB2 0.01 0.06 0.09 -0.04 2.71 2.83 3i8i01 ASP 72 HB3 -0.00 0.04 0.17 -0.04 2.70 2.87 3i8i01 VAL 73 H -0.02 0.19 0.19 -0.55 8.24 8.05 3i8i01 VAL 73 HA -0.07 0.06 0.34 -0.75 4.13 3.71 3i8i01 VAL 73 HB -0.03 -0.04 0.20 -0.04 2.12 2.21 3i8i01 VAL 73 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.72 3i8i01 VAL 73 HG23 -0.04 0.03 0.06 -0.04 0.95 0.96 3i8i01 LYS 74 H -0.03 0.08 -0.05 -0.55 8.42 7.87 3i8i01 LYS 74 HA -0.03 0.01 0.56 -0.75 4.32 4.10 3i8i01 LYS 74 HB2 -0.01 0.07 -0.01 -0.04 1.87 1.87 3i8i01 LYS 74 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 3i8i01 LYS 74 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 3i8i01 LYS 74 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.46 3i8i01 LYS 74 HD2 -0.01 0.02 0.03 -0.04 1.69 1.68 3i8i01 LYS 74 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 3i8i01 LYS 74 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 3i8i01 LYS 74 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96 3i8i01 LEU 75 H -0.01 0.01 0.12 -0.55 8.37 7.94 3i8i01 LEU 75 HA 0.00 0.10 0.37 -0.75 4.35 4.08 3i8i01 LEU 75 HB2 -0.00 -0.09 -0.13 -0.04 1.64 1.38 3i8i01 LEU 75 HB3 -0.00 0.34 0.51 -0.04 1.64 2.45 3i8i01 LEU 75 HG 0.02 -0.00 -0.00 -0.04 1.64 1.62 3i8i01 LEU 75 HD13 0.03 -0.03 -0.22 -0.04 0.93 0.67 3i8i01 LEU 75 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 3i8i01 VAL 76 H -0.04 0.70 -1.11 -0.55 8.24 7.23 3i8i01 VAL 76 HA -0.03 0.07 0.44 -0.75 4.13 3.86 3i8i01 VAL 76 HB -0.13 0.34 0.14 -0.04 2.12 2.43 3i8i01 VAL 76 HG13 -0.42 -0.03 -0.12 -0.04 0.97 0.35 3i8i01 VAL 76 HG23 -0.06 0.00 -0.13 -0.04 0.95 0.73 3i8i01 ARG 77 H -0.07 0.23 0.01 -0.55 8.46 8.08 3i8i01 ARG 77 HA -0.08 0.13 0.46 -0.75 4.34 4.10 3i8i01 ARG 77 HB2 -0.04 -0.01 0.21 -0.04 1.90 2.02 3i8i01 ARG 77 HB3 -0.01 0.01 0.03 -0.04 1.80 1.79 3i8i01 ARG 77 HG2 -0.02 0.02 0.04 -0.04 1.67 1.68 3i8i01 ARG 77 HG3 -0.06 0.05 0.02 -0.04 1.67 1.63 3i8i01 ARG 77 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 3i8i01 ARG 77 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 3i8i01 LYS 78 H 0.00 -0.17 -0.10 -0.55 8.42 7.60 3i8i01 LYS 78 HA 0.03 0.09 0.19 -0.75 4.32 3.87 3i8i01 LYS 78 HB2 0.01 -0.07 0.12 -0.04 1.87 1.89 3i8i01 LYS 78 HB3 0.02 0.03 0.12 -0.04 1.79 1.91 3i8i01 LYS 78 HG2 0.03 0.02 -0.23 -0.04 1.46 1.24 3i8i01 LYS 78 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 3i8i01 LYS 78 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 3i8i01 LYS 78 HD3 0.01 0.14 0.03 -0.04 1.68 1.83 3i8i01 LYS 78 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.86 3i8i01 LYS 78 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 3i8i01 LEU 79 H 0.06 0.27 -0.88 -0.55 8.37 7.27 3i8i01 LEU 79 HA 0.10 -0.01 0.48 -0.75 4.35 4.16 3i8i01 LEU 79 HB2 0.09 0.35 0.21 -0.04 1.64 2.24 3i8i01 LEU 79 HB3 0.24 0.10 0.14 -0.04 1.64 2.08 3i8i01 LEU 79 HG 0.08 -0.00 -0.00 -0.04 1.64 1.67 3i8i01 LEU 79 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.95 3i8i01 LEU 79 HD23 0.08 -0.04 -0.05 -0.04 0.89 0.83 3i8i01 PHE 80 H 0.31 0.57 0.03 -0.55 8.34 8.70 3i8i01 PHE 80 HA -0.00 0.04 0.61 -0.75 4.62 4.51 3i8i01 PHE 80 HB2 -0.01 0.05 0.29 -0.04 3.15 3.44 3i8i01 PHE 80 HB3 -0.01 -0.00 0.04 -0.04 3.06 3.06 3i8i01 PHE 80 HD2 -0.01 -0.00 0.03 -0.04 7.28 7.25 3i8i01 PHE 80 HE2 -0.03 0.07 -0.10 -0.04 7.38 7.29 3i8i01 PHE 80 HZ -0.04 -0.12 -0.78 -0.04 7.32 6.34 3i8i01 ASP 81 H 0.14 0.56 -0.03 -0.55 8.40 8.52 3i8i01 ASP 81 HA 0.05 0.25 1.07 -0.75 4.63 5.23 3i8i01 ASP 81 HB2 0.04 -0.02 0.16 -0.04 2.71 2.85 3i8i01 ASP 81 HB3 0.07 0.04 -0.02 -0.04 2.70 2.74 3i8i01 GLU 82 H 0.04 0.10 -0.32 -0.55 8.60 7.87 3i8i01 GLU 82 HA 0.00 0.01 0.39 -0.75 4.29 3.94 3i8i01 GLU 82 HB2 0.03 0.36 0.08 -0.04 2.09 2.52 3i8i01 GLU 82 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 3i8i01 GLU 82 HG2 0.01 0.20 0.39 -0.04 2.34 2.90 3i8i01 GLU 82 HG3 0.02 -0.12 -0.12 -0.04 2.34 2.08 3i8i01 ILE 83 H 0.06 0.41 0.12 -0.55 8.25 8.28 3i8i01 ILE 83 HA 0.06 0.11 0.58 -0.75 4.18 4.18 3i8i01 ILE 83 HB 0.10 0.22 0.32 -0.04 1.89 2.48 3i8i01 ILE 83 HG12 0.06 0.17 0.05 -0.04 1.49 1.74 3i8i01 ILE 83 HG13 0.08 -0.07 0.00 -0.04 1.21 1.18 3i8i01 ILE 83 HG23 0.21 -0.02 -0.08 -0.04 0.93 1.00 3i8i01 ILE 83 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 3i8i01 ALA 84 H 0.06 0.60 0.16 -0.55 8.40 8.67 3i8i01 ALA 84 HA 0.09 -0.05 0.25 -0.75 4.34 3.88 3i8i01 ALA 84 HB3 -0.08 0.08 0.06 -0.04 1.41 1.44 3i8i01 PRO 85 HA -0.05 0.02 0.39 -0.51 4.44 4.30 3i8i01 PRO 85 HB2 -0.06 0.04 -0.02 -0.04 2.28 2.21 3i8i01 PRO 85 HB3 -0.04 0.00 0.01 -0.04 2.02 1.95 3i8i01 PRO 85 HG2 -0.01 0.02 -0.19 -0.04 2.03 1.81 3i8i01 PRO 85 HG3 -0.02 0.08 0.03 -0.04 2.03 2.09 3i8i01 PRO 85 HD2 0.00 -0.02 -0.93 -0.04 3.68 2.69 3i8i01 PRO 85 HD3 0.00 0.42 0.03 -0.04 3.65 4.06 3i8i01 ARG 86 H -0.15 0.31 -0.22 -0.55 8.46 7.86 3i8i01 ARG 86 HA -0.22 -0.07 0.29 -0.75 4.34 3.59 3i8i01 ARG 86 HB2 -0.66 0.27 0.07 -0.04 1.90 1.55 3i8i01 ARG 86 HB3 -0.55 -0.10 0.14 -0.04 1.80 1.26 3i8i01 ARG 86 HG2 -0.16 -0.11 0.09 -0.04 1.67 1.44 3i8i01 ARG 86 HG3 -0.14 0.04 0.13 -0.04 1.67 1.65 3i8i01 ARG 86 HD2 -0.09 -0.10 0.06 -0.04 3.22 3.06 3i8i01 ARG 86 HD3 -0.08 0.16 0.17 -0.04 3.22 3.42 3i8i01 TYR 87 H -0.11 0.49 -0.97 -0.55 8.29 7.15 3i8i01 TYR 87 HA -0.13 0.06 1.05 -0.75 4.56 4.79 3i8i01 TYR 87 HB2 -0.34 0.15 0.01 -0.04 3.06 2.84 3i8i01 TYR 87 HB3 -0.51 -0.04 -0.02 -0.04 2.98 2.37 3i8i01 TYR 87 HD2 -0.14 0.01 -0.16 -0.04 7.15 6.83 3i8i01 TYR 87 HE2 -0.01 -0.08 -0.25 -0.04 6.85 6.47 3i8i01 ARG 88 H -0.05 0.46 0.26 -0.55 8.46 8.57 3i8i01 ARG 88 HA -0.05 0.00 0.30 -0.75 4.34 3.84 3i8i01 ARG 88 HB2 -0.04 0.03 0.19 -0.04 1.90 2.04 3i8i01 ARG 88 HB3 -0.04 -0.06 0.07 -0.04 1.80 1.73 3i8i01 ARG 88 HG2 -0.03 0.01 0.06 -0.04 1.67 1.67 3i8i01 ARG 88 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 3i8i01 ARG 88 HD2 -0.02 0.04 -0.40 -0.04 3.22 2.80 3i8i01 ARG 88 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.05 3i8i01 ASP 89 H -0.03 0.01 -0.38 -0.55 8.40 7.46 3i8i01 ASP 89 HA -0.01 0.07 0.62 -0.75 4.63 4.55 3i8i01 ASP 89 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.69 3i8i01 ASP 89 HB3 -0.01 -0.03 -0.05 -0.04 2.70 2.58 3i8i01 ARG 90 H 0.00 0.07 0.05 -0.55 8.46 8.03 3i8i01 ARG 90 HA 0.04 -0.02 0.54 -0.75 4.34 4.14 3i8i01 ARG 90 HB2 0.06 -0.07 0.09 -0.04 1.90 1.93 3i8i01 ARG 90 HB3 0.10 0.06 0.17 -0.04 1.80 2.08 3i8i01 ARG 90 HG2 0.20 0.02 -0.54 -0.04 1.67 1.31 3i8i01 ARG 90 HG3 0.11 -0.02 -0.07 -0.04 1.67 1.65 3i8i01 ARG 90 HD2 0.35 -0.04 -0.19 -0.04 3.22 3.30 3i8i01 ARG 90 HD3 0.30 0.08 -0.33 -0.04 3.22 3.23 3i8i01 GLN 91 H 0.06 0.18 0.17 -0.55 8.47 8.34 3i8i01 GLN 91 HA 0.14 0.11 0.84 -0.75 4.36 4.70 3i8i01 GLN 91 HB2 -0.03 -0.06 0.04 -0.04 2.15 2.06 3i8i01 GLN 91 HB3 0.01 0.14 -0.13 -0.04 2.02 2.00 3i8i01 GLN 91 HG2 0.02 -0.04 -0.08 -0.04 2.40 2.26 3i8i01 GLN 91 HG3 0.04 -0.03 -0.00 -0.04 2.39 2.35 3i8i01 GLN 91 HE21 0.02 -0.01 0.06 -0.04 6.97 7.00 3i8i01 GLN 91 HE22 0.02 -0.04 0.04 -0.04 7.69 7.66 3i8i01 GLY 92 H 0.08 0.09 -0.01 -0.55 8.43 8.04 3i8i01 GLY 92 HA2 -0.42 -0.10 0.37 -0.51 4.01 3.35 3i8i01 GLY 92 HA3 -0.11 0.17 0.56 -0.51 4.01 4.12 3i8i01 GLY 93 H -0.43 0.04 0.12 -0.55 8.43 7.61 3i8i01 GLY 93 HA2 -0.15 0.00 0.35 -0.51 4.01 3.70 3i8i01 GLY 93 HA3 -0.07 0.18 0.49 -0.51 4.01 4.10 3i8i01 TYR 94 H -0.56 0.01 0.02 -0.55 8.29 7.21 3i8i01 TYR 94 HA -0.15 0.22 0.40 -0.75 4.56 4.28 3i8i01 TYR 94 HB2 -0.30 -0.05 -0.06 -0.04 3.06 2.61 3i8i01 TYR 94 HB3 -0.92 0.11 0.02 -0.04 2.98 2.15 3i8i01 TYR 94 HD2 -0.20 0.08 -0.27 -0.04 7.15 6.72 3i8i01 TYR 94 HE2 -0.14 0.02 -0.10 -0.04 6.85 6.58 3i8i01 THR 95 H -0.05 0.02 -0.33 -0.55 8.28 7.38 3i8i01 THR 95 HA 0.05 0.20 1.05 -0.75 4.39 4.93 3i8i01 THR 95 HB 0.01 0.01 -0.18 -0.04 4.32 4.11 3i8i01 THR 95 HG23 -0.03 -0.05 -0.04 -0.04 1.22 1.06 3i8i01 ARG 96 H 0.04 0.70 0.28 -0.55 8.46 8.92 3i8i01 ARG 96 HA 0.01 0.14 0.93 -0.75 4.34 4.67 3i8i01 ARG 96 HB2 0.03 0.03 -0.08 -0.04 1.90 1.83 3i8i01 ARG 96 HB3 0.03 0.06 0.01 -0.04 1.80 1.86 3i8i01 ARG 96 HG2 0.01 -0.01 -0.22 -0.04 1.67 1.41 3i8i01 ARG 96 HG3 0.02 0.01 -0.06 -0.04 1.67 1.60 3i8i01 ARG 96 HD2 0.02 -0.06 -0.26 -0.04 3.22 2.88 3i8i01 ARG 96 HD3 0.02 -0.01 -0.15 -0.04 3.22 3.03 3i8i01 VAL 97 H 0.01 0.21 0.13 -0.55 8.24 8.04 3i8i01 VAL 97 HA 0.01 0.31 1.16 -0.75 4.13 4.86 3i8i01 VAL 97 HB 0.00 -0.04 0.08 -0.04 2.12 2.12 3i8i01 VAL 97 HG13 0.00 0.01 -0.24 -0.04 0.97 0.71 3i8i01 VAL 97 HG23 0.00 -0.01 -0.28 -0.04 0.95 0.62 3i8i01 LEU 98 H 0.01 0.45 0.23 -0.55 8.37 8.51 3i8i01 LEU 98 HA 0.01 0.17 0.88 -0.75 4.35 4.65 3i8i01 LEU 98 HB2 0.01 -0.05 0.02 -0.04 1.64 1.58 3i8i01 LEU 98 HB3 0.01 0.03 0.00 -0.04 1.64 1.64 3i8i01 LEU 98 HG 0.01 -0.01 -0.18 -0.04 1.64 1.43 3i8i01 LEU 98 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 3i8i01 LEU 98 HD23 0.01 0.03 -0.20 -0.04 0.89 0.69 3i8i01 LYS 99 H 0.00 0.21 0.16 -0.55 8.42 8.24 3i8i01 LYS 99 HA 0.00 0.03 1.16 -0.75 4.32 4.76 3i8i01 LYS 99 HB2 0.00 -0.00 0.16 -0.04 1.87 1.99 3i8i01 LYS 99 HB3 0.00 0.15 0.06 -0.04 1.79 1.95 3i8i01 LYS 99 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.25 3i8i01 LYS 99 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.35 3i8i01 LYS 99 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 3i8i01 LYS 99 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.61 3i8i01 LYS 99 HE2 0.00 -0.02 0.05 -0.04 2.99 2.97 3i8i01 LYS 99 HE3 0.00 0.05 0.01 -0.04 2.99 3.02 3i8i01 LEU 100 H 0.00 0.11 0.19 -0.55 8.37 8.13 3i8i01 LEU 100 HA 0.00 0.00 0.39 -0.75 4.35 4.00 3i8i01 LEU 100 HB2 0.00 0.10 -0.09 -0.04 1.64 1.61 3i8i01 LEU 100 HB3 0.00 -0.11 -0.00 -0.04 1.64 1.49 3i8i01 LEU 100 HG 0.00 0.01 -0.08 -0.04 1.64 1.53 3i8i01 LEU 100 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 3i8i01 LEU 100 HD23 0.00 -0.02 -0.18 -0.04 0.89 0.65 3i8i01 ALA 101 H 0.00 0.04 0.18 -0.55 8.40 8.08 3i8i01 ALA 101 HA 0.00 0.16 0.53 -0.75 4.34 4.28 3i8i01 ALA 101 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 3i8i01 GLU 102 H 0.00 -0.04 -0.01 -0.55 8.60 8.00 3i8i01 GLU 102 HA 0.00 0.14 0.57 -0.75 4.29 4.25 3i8i01 GLU 102 HB2 0.00 -0.04 -0.05 -0.04 2.09 1.96 3i8i01 GLU 102 HB3 0.00 0.06 -0.02 -0.04 1.99 1.99 3i8i01 GLU 102 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 3i8i01 GLU 102 HG3 0.00 -0.09 0.03 -0.04 2.34 2.25 3i8i01 ARG 103 H 0.00 0.18 0.13 -0.55 8.46 8.22 3i8i01 ARG 103 HA -0.00 0.25 0.83 -0.75 4.34 4.66 3i8i01 ARG 103 HB2 -0.00 -0.06 -0.03 -0.04 1.90 1.77 3i8i01 ARG 103 HB3 -0.00 0.00 -0.46 -0.04 1.80 1.30 3i8i01 ARG 103 HG2 -0.00 0.00 -0.27 -0.04 1.67 1.37 3i8i01 ARG 103 HG3 0.00 0.01 -0.13 -0.04 1.67 1.51 3i8i01 ARG 103 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.07 3i8i01 ARG 103 HD3 -0.00 0.31 -0.14 -0.04 3.22 3.35 3i8i01 ARG 104 H -0.00 0.55 0.13 -0.55 8.46 8.59 3i8i01 ARG 104 HA -0.00 0.06 0.33 -0.75 4.34 3.98 3i8i01 ARG 104 HB2 -0.00 0.15 0.13 -0.04 1.90 2.14 3i8i01 ARG 104 HB3 -0.00 -0.29 0.05 -0.04 1.80 1.52 3i8i01 ARG 104 HG2 -0.00 -0.01 -0.12 -0.04 1.67 1.50 3i8i01 ARG 104 HG3 -0.00 0.06 -0.06 -0.04 1.67 1.63 3i8i01 ARG 104 HD2 -0.00 0.04 -0.05 -0.04 3.22 3.16 3i8i01 ARG 104 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.15 3i8i01 ARG 105 H -0.00 0.19 0.18 -0.55 8.46 8.28 3i8i01 ARG 105 HA -0.00 0.08 0.90 -0.75 4.34 4.57 3i8i01 ARG 105 HB2 -0.00 0.02 0.11 -0.04 1.90 1.99 3i8i01 ARG 105 HB3 -0.00 0.06 0.15 -0.04 1.80 1.97 3i8i01 ARG 105 HG2 -0.00 0.01 0.13 -0.04 1.67 1.77 3i8i01 ARG 105 HG3 -0.00 -0.02 0.30 -0.04 1.67 1.91 3i8i01 ARG 105 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 3i8i01 ARG 105 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 3i8i01 GLY 106 H -0.00 -0.12 0.22 -0.55 8.43 7.98 3i8i01 GLY 106 HA2 -0.00 0.08 0.33 -0.51 4.01 3.91 3i8i01 GLY 106 HA3 -0.00 0.12 0.41 -0.51 4.01 4.03 3i8i01 ASP 107 H -0.00 -0.17 0.22 -0.55 8.40 7.90 3i8i01 ASP 107 HA -0.00 0.17 0.52 -0.75 4.63 4.56 3i8i01 ASP 107 HB2 -0.00 0.04 0.13 -0.04 2.71 2.83 3i8i01 ASP 107 HB3 -0.00 0.16 -0.16 -0.04 2.70 2.65 3i8i01 GLY 108 H -0.00 -0.19 0.33 -0.55 8.43 8.03 3i8i01 GLY 108 HA2 -0.00 0.18 0.25 -0.51 4.01 3.93 3i8i01 GLY 108 HA3 -0.00 0.03 0.34 -0.51 4.01 3.88 3i8i01 ALA 109 H -0.00 -0.04 -0.20 -0.55 8.40 7.61 3i8i01 ALA 109 HA -0.00 0.22 0.57 -0.75 4.34 4.37 3i8i01 ALA 109 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 3i8i01 PRO 110 HA -0.00 0.14 0.58 -0.51 4.44 4.64 3i8i01 PRO 110 HB2 -0.00 0.07 0.05 -0.04 2.28 2.35 3i8i01 PRO 110 HB3 -0.00 0.08 0.12 -0.04 2.02 2.17 3i8i01 PRO 110 HG2 -0.00 -0.13 0.23 -0.04 2.03 2.09 3i8i01 PRO 110 HG3 -0.00 0.06 0.13 -0.04 2.03 2.18 3i8i01 PRO 110 HD2 -0.00 0.02 0.28 -0.04 3.68 3.93 3i8i01 PRO 110 HD3 -0.00 0.27 0.28 -0.04 3.65 4.16 3i8i01 LEU 111 H 0.00 0.39 0.27 -0.55 8.37 8.48 3i8i01 LEU 111 HA -0.00 0.12 1.10 -0.75 4.35 4.82 3i8i01 LEU 111 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 3i8i01 LEU 111 HB3 -0.00 0.04 0.08 -0.04 1.64 1.72 3i8i01 LEU 111 HG -0.00 0.03 -0.13 -0.04 1.64 1.50 3i8i01 LEU 111 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 3i8i01 LEU 111 HD23 -0.00 -0.01 -0.26 -0.04 0.89 0.58 3i8i01 ALA 112 H 0.00 0.78 0.32 -0.55 8.40 8.96 3i8i01 ALA 112 HA 0.00 -0.16 0.98 -0.75 4.34 4.41 3i8i01 ALA 112 HB3 0.00 0.04 -0.16 -0.04 1.41 1.26 3i8i01 LEU 113 H 0.01 0.87 0.44 -0.55 8.37 9.14 3i8i01 LEU 113 HA 0.01 0.13 0.83 -0.75 4.35 4.57 3i8i01 LEU 113 HB2 0.01 -0.08 0.05 -0.04 1.64 1.57 3i8i01 LEU 113 HB3 0.01 -0.09 0.09 -0.04 1.64 1.61 3i8i01 LEU 113 HG 0.02 0.05 -0.12 -0.04 1.64 1.54 3i8i01 LEU 113 HD13 0.01 0.03 -0.08 -0.04 0.93 0.84 3i8i01 LEU 113 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 3i8i01 VAL 114 H 0.02 0.66 0.40 -0.55 8.24 8.77 3i8i01 VAL 114 HA 0.02 0.24 1.08 -0.75 4.13 4.72 3i8i01 VAL 114 HB 0.02 -0.01 0.10 -0.04 2.12 2.20 3i8i01 VAL 114 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 3i8i01 VAL 114 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.65 3i8i01 GLU 115 H 0.03 0.61 0.31 -0.55 8.60 9.01 3i8i01 GLU 115 HA 0.05 0.24 1.05 -0.75 4.29 4.87 3i8i01 GLU 115 HB2 0.05 0.24 0.13 -0.04 2.09 2.47 3i8i01 GLU 115 HB3 0.04 -0.10 -0.08 -0.04 1.99 1.81 3i8i01 GLU 115 HG2 0.03 -0.10 -0.10 -0.04 2.34 2.13 3i8i01 GLU 115 HG3 0.04 -0.04 -0.22 -0.04 2.34 2.08 3i8i01 LEU 116 H 0.07 0.71 0.36 -0.55 8.37 8.97 3i8i01 LEU 116 HA 0.09 -0.01 0.70 -0.75 4.35 4.37 3i8i01 LEU 116 HB2 0.11 0.04 0.29 -0.04 1.64 2.03 3i8i01 LEU 116 HB3 0.19 0.09 0.09 -0.04 1.64 1.97 3i8i01 LEU 116 HG 0.08 -0.02 -0.02 -0.04 1.64 1.64 3i8i01 LEU 116 HD13 0.10 -0.02 0.03 -0.04 0.93 0.99 3i8i01 LEU 116 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 3i8i01 VAL 117 H 0.14 0.38 0.19 -0.55 8.24 8.41 3i8i01 VAL 117 HA 0.09 0.14 0.48 -0.75 4.13 4.08 3i8i01 VAL 117 HB 0.08 -0.11 -0.10 -0.04 2.12 1.96 3i8i01 VAL 117 HG13 0.20 0.12 -0.18 -0.04 0.97 1.07 3i8i01 VAL 117 HG23 0.07 -0.28 0.06 -0.04 0.95 0.77 3i8i01 GLU 118 H 0.11 0.01 0.02 -0.55 8.60 8.19 3i8i01 GLU 118 HA 0.04 0.03 0.18 -0.75 4.29 3.78 3i8i01 GLU 118 HB2 -0.25 0.10 0.06 -0.04 2.09 1.97 3i8i01 GLU 118 HB3 0.01 0.03 -0.43 -0.04 1.99 1.55 3i8i01 GLU 118 HG2 -0.48 0.01 0.07 -0.04 2.34 1.90 3i8i01 GLU 118 HG3 -0.11 -0.00 0.15 -0.04 2.34 2.33