============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 7 1.000 22.926 9.568 70.779 -99.200 -91.000 TYR 12 0.840 23.153 17.896 75.144 -99.200 -91.000 TYR 15 0.840 19.540 9.524 79.572 -99.200 -91.000 HIS 16 0.900 19.303 12.628 89.639 -99.200 -91.000 HIS 29 0.900 30.471 -1.817 88.515 -99.200 -91.000 PHE 30 1.000 29.674 4.419 83.296 -99.200 -91.000 TRP 45 1.040 31.644 14.344 81.610 -99.200 -91.000 TRP6 45 1.020 33.754 14.851 80.759 -99.200 -91.000 TYR 55 0.840 37.301 14.068 83.752 -99.200 -91.000 PHE 64 1.000 42.381 1.808 67.446 -99.200 -91.000 TYR 69 0.840 39.356 5.965 86.085 -99.200 -91.000 HIS 88 0.900 29.984 -4.671 60.578 -99.200 -91.000 TRP 89 1.040 23.849 -2.564 66.080 -99.200 -91.000 TRP6 89 1.020 23.403 -0.730 67.497 -99.200 -91.000 HIS 91 0.900 28.381 -5.528 75.659 -99.200 -91.000 TYR 95 0.840 35.366 -3.733 86.100 -99.200 -91.000 TRP 129 1.040 25.115 15.773 80.228 -99.200 -91.000 TRP6 129 1.020 26.012 16.257 82.337 -99.200 -91.000 HIS 140 0.900 38.963 25.427 76.985 -99.200 -91.000 TYR 146 0.840 37.493 12.840 75.946 -99.200 -91.000 PHE 150 1.000 28.226 7.691 68.894 -99.200 -91.000 HIS 165 0.900 13.716 2.109 81.640 -99.200 -91.000 HIS 178 0.900 12.797 5.074 67.755 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pz8B1 ASP 11 HA -0.03 -0.02 0.17 -0.75 4.63 4.00 1pz8B1 ASP 11 HB2 -0.06 -0.12 0.07 -0.04 2.71 2.56 1pz8B1 ASP 11 HB3 -0.04 -0.01 -0.06 -0.04 2.70 2.55 1pz8B1 ALA 12 H -0.08 0.13 0.04 -0.55 8.40 7.94 1pz8B1 ALA 12 HA -0.07 -0.03 0.51 -0.75 4.34 3.99 1pz8B1 ALA 12 HB3 -0.21 -0.00 0.04 -0.04 1.41 1.20 1pz8B1 GLU 13 H -0.01 0.13 0.26 -0.55 8.60 8.43 1pz8B1 GLU 13 HA 0.04 0.12 0.56 -0.75 4.29 4.26 1pz8B1 GLU 13 HB2 0.04 0.10 0.17 -0.04 2.09 2.37 1pz8B1 GLU 13 HB3 0.07 -0.11 0.28 -0.04 1.99 2.18 1pz8B1 GLU 13 HG2 0.17 -0.04 -0.10 -0.04 2.34 2.32 1pz8B1 GLU 13 HG3 0.13 0.07 0.01 -0.04 2.34 2.51 1pz8B1 ALA 14 H 0.11 0.29 0.23 -0.55 8.40 8.49 1pz8B1 ALA 14 HA 0.19 0.22 0.79 -0.75 4.34 4.79 1pz8B1 ALA 14 HB3 0.33 0.00 -0.00 -0.04 1.41 1.70 1pz8B1 ILE 15 H 0.29 0.67 0.42 -0.55 8.25 9.09 1pz8B1 ILE 15 HA 0.09 0.25 1.12 -0.75 4.18 4.88 1pz8B1 ILE 15 HB 0.25 -0.03 0.15 -0.04 1.89 2.22 1pz8B1 ILE 15 HG12 0.15 0.04 -0.07 -0.04 1.49 1.57 1pz8B1 ILE 15 HG13 0.11 -0.06 -0.05 -0.04 1.21 1.17 1pz8B1 ILE 15 HG23 -0.23 0.04 -0.05 -0.04 0.93 0.66 1pz8B1 ILE 15 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1pz8B1 ALA 16 H -0.03 0.59 0.23 -0.55 8.40 8.65 1pz8B1 ALA 16 HA 0.20 0.22 0.95 -0.75 4.34 4.95 1pz8B1 ALA 16 HB3 0.04 -0.02 -0.20 -0.04 1.41 1.18 1pz8B1 PHE 17 H 0.28 0.72 0.39 -0.55 8.34 9.18 1pz8B1 PHE 17 HA 0.06 0.10 0.92 -0.75 4.62 4.94 1pz8B1 PHE 17 HB2 0.09 -0.08 0.04 -0.04 3.15 3.16 1pz8B1 PHE 17 HB3 0.11 0.16 0.10 -0.04 3.06 3.39 1pz8B1 PHE 17 HD2 0.23 0.17 -0.13 -0.04 7.28 7.50 1pz8B1 PHE 17 HE2 0.19 0.00 -0.21 -0.04 7.38 7.31 1pz8B1 PHE 17 HZ 0.17 -0.04 -0.17 -0.04 7.32 7.24 1pz8B1 ASP 18 H 0.06 0.11 0.17 -0.55 8.40 8.20 1pz8B1 ASP 18 HA -0.01 0.19 0.79 -0.75 4.63 4.85 1pz8B1 ASP 18 HB2 -0.00 0.05 0.12 -0.04 2.71 2.84 1pz8B1 ASP 18 HB3 -0.00 0.03 0.01 -0.04 2.70 2.70 1pz8B1 GLY 19 H 0.12 0.09 -0.01 -0.55 8.43 8.09 1pz8B1 GLY 19 HA2 0.04 0.23 0.06 -0.51 4.01 3.83 1pz8B1 GLY 19 HA3 0.01 0.20 0.79 -0.51 4.01 4.50 1pz8B1 ARG 20 H 0.07 -0.01 -0.12 -0.55 8.46 7.84 1pz8B1 ARG 20 HA 0.07 0.23 0.77 -0.75 4.34 4.66 1pz8B1 ARG 20 HB2 0.04 -0.03 0.02 -0.04 1.90 1.88 1pz8B1 ARG 20 HB3 0.05 0.03 0.18 -0.04 1.80 2.01 1pz8B1 ARG 20 HG2 0.02 0.12 -0.16 -0.04 1.67 1.61 1pz8B1 ARG 20 HG3 0.02 -0.01 -0.29 -0.04 1.67 1.35 1pz8B1 ARG 20 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1pz8B1 ARG 20 HD3 0.02 0.00 0.01 -0.04 3.22 3.20 1pz8B1 THR 21 H 0.20 0.07 0.02 -0.55 8.28 8.02 1pz8B1 THR 21 HA 0.13 0.24 1.01 -0.75 4.39 5.01 1pz8B1 THR 21 HB 0.17 -0.12 0.21 -0.04 4.32 4.54 1pz8B1 THR 21 HG23 -0.15 0.04 -0.03 -0.04 1.22 1.04 1pz8B1 TYR 22 H 0.08 0.31 0.14 -0.55 8.29 8.27 1pz8B1 TYR 22 HA 0.40 0.22 0.52 -0.75 4.56 4.94 1pz8B1 TYR 22 HB2 0.23 0.13 -0.16 -0.04 3.06 3.22 1pz8B1 TYR 22 HB3 0.15 0.02 -0.50 -0.04 2.98 2.61 1pz8B1 TYR 22 HD2 0.26 0.02 -0.35 -0.04 7.15 7.03 1pz8B1 TYR 22 HE2 0.17 -0.03 -0.14 -0.04 6.85 6.81 1pz8B1 MET 23 H 0.36 0.51 0.32 -0.55 8.47 9.12 1pz8B1 MET 23 HA -0.23 0.17 1.09 -0.75 4.52 4.79 1pz8B1 MET 23 HB2 0.20 -0.03 0.07 -0.04 2.15 2.35 1pz8B1 MET 23 HB3 -0.45 0.04 0.06 -0.04 2.03 1.64 1pz8B1 MET 23 HG2 -0.10 0.04 -0.04 -0.04 2.63 2.48 1pz8B1 MET 23 HG3 -0.04 0.01 -0.52 -0.04 2.56 1.96 1pz8B1 MET 23 HE3 0.09 -0.01 -0.11 -0.04 2.10 2.03 1pz8B1 GLU 24 H -0.32 -0.01 0.31 -0.55 8.60 8.04 1pz8B1 GLU 24 HA -0.43 0.29 1.05 -0.75 4.29 4.45 1pz8B1 GLU 24 HB2 0.08 0.02 0.04 -0.04 2.09 2.19 1pz8B1 GLU 24 HB3 -0.15 -0.16 0.18 -0.04 1.99 1.82 1pz8B1 GLU 24 HG2 -0.29 0.09 -0.08 -0.04 2.34 2.01 1pz8B1 GLU 24 HG3 -0.71 0.00 0.08 -0.04 2.34 1.67 1pz8B1 TYR 25 H -0.26 0.49 0.44 -0.55 8.29 8.41 1pz8B1 TYR 25 HA -0.04 0.22 0.85 -0.75 4.56 4.83 1pz8B1 TYR 25 HB2 -0.07 -0.02 0.00 -0.04 3.06 2.94 1pz8B1 TYR 25 HB3 -0.01 0.09 0.07 -0.04 2.98 3.09 1pz8B1 TYR 25 HD2 0.00 0.12 -0.28 -0.04 7.15 6.95 1pz8B1 TYR 25 HE2 0.08 0.02 -0.15 -0.04 6.85 6.76 1pz8B1 HIS 26 H 0.18 0.22 0.19 -0.55 8.41 8.46 1pz8B1 HIS 26 HA -0.04 0.16 0.92 -0.75 4.63 4.92 1pz8B1 HIS 26 HB2 -0.02 -0.04 0.02 -0.04 3.26 3.18 1pz8B1 HIS 26 HB3 0.02 0.09 0.06 -0.04 3.20 3.33 1pz8B1 HIS 26 HD2 -0.01 -0.03 0.02 -0.04 6.97 6.90 1pz8B1 HIS 26 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.67 1pz8B1 ASN 27 H -1.39 0.01 0.15 -0.55 8.53 6.75 1pz8B1 ASN 27 HA -0.08 0.14 0.50 -0.75 4.76 4.57 1pz8B1 ASN 27 HB2 -0.43 -0.06 0.33 -0.04 2.88 2.67 1pz8B1 ASN 27 HB3 -0.11 -0.13 0.32 -0.04 2.79 2.83 1pz8B1 ASN 27 HD21 -0.04 -0.02 0.01 -0.04 7.03 6.94 1pz8B1 ASN 27 HD22 -0.04 0.13 0.06 -0.04 7.74 7.84 1pz8B1 ALA 28 H -0.01 0.01 0.19 -0.55 8.40 8.04 1pz8B1 ALA 28 HA 0.02 0.07 0.35 -0.75 4.34 4.02 1pz8B1 ALA 28 HB3 0.02 -0.01 0.14 -0.04 1.41 1.53 1pz8B1 VAL 29 H 0.02 -0.27 0.28 -0.55 8.24 7.72 1pz8B1 VAL 29 HA 0.03 0.07 0.43 -0.75 4.13 3.91 1pz8B1 VAL 29 HB 0.05 0.20 -0.23 -0.04 2.12 2.11 1pz8B1 VAL 29 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 1pz8B1 VAL 29 HG23 0.03 -0.00 0.09 -0.04 0.95 1.03 1pz8B1 THR 30 H 0.01 0.11 0.16 -0.55 8.28 8.02 1pz8B1 THR 30 HA -0.00 0.14 0.25 -0.75 4.39 4.03 1pz8B1 THR 30 HB 0.01 -0.00 -0.08 -0.04 4.32 4.20 1pz8B1 THR 30 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 1pz8B1 ALA 40 HA 0.05 -0.01 0.22 -0.75 4.34 3.84 1pz8B1 ALA 40 HB3 0.04 -0.03 0.05 -0.04 1.41 1.42 1pz8B1 GLU 41 H 0.04 0.16 0.01 -0.55 8.60 8.26 1pz8B1 GLU 41 HA 0.05 0.15 0.88 -0.75 4.29 4.61 1pz8B1 GLU 41 HB2 0.05 -0.05 -0.04 -0.04 2.09 2.01 1pz8B1 GLU 41 HB3 0.04 -0.02 0.16 -0.04 1.99 2.12 1pz8B1 GLU 41 HG2 0.05 -0.03 -0.09 -0.04 2.34 2.23 1pz8B1 GLU 41 HG3 0.05 0.07 -0.38 -0.04 2.34 2.05 1pz8B1 LYS 42 H 0.03 0.18 0.18 -0.55 8.42 8.25 1pz8B1 LYS 42 HA 0.02 -0.00 0.29 -0.75 4.32 3.87 1pz8B1 LYS 42 HB2 0.02 -0.02 0.06 -0.04 1.87 1.88 1pz8B1 LYS 42 HB3 0.01 -0.05 -0.09 -0.04 1.79 1.62 1pz8B1 LYS 42 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.37 1pz8B1 LYS 42 HG3 0.01 0.07 -0.08 -0.04 1.46 1.42 1pz8B1 LYS 42 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.51 1pz8B1 LYS 42 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 1pz8B1 LYS 42 HE2 -0.00 0.02 -0.19 -0.04 2.99 2.78 1pz8B1 LYS 42 HE3 0.01 0.02 -1.10 -0.04 2.99 1.87 1pz8B1 ALA 43 H 0.01 0.13 0.08 -0.55 8.40 8.08 1pz8B1 ALA 43 HA 0.01 0.17 0.69 -0.75 4.34 4.46 1pz8B1 ALA 43 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1pz8B1 LEU 44 H 0.00 0.52 0.03 -0.55 8.37 8.37 1pz8B1 LEU 44 HA -0.01 0.05 0.65 -0.75 4.35 4.28 1pz8B1 LEU 44 HB2 -0.01 0.02 0.16 -0.04 1.64 1.76 1pz8B1 LEU 44 HB3 -0.02 0.15 0.10 -0.04 1.64 1.82 1pz8B1 LEU 44 HG -0.00 -0.06 -0.06 -0.04 1.64 1.47 1pz8B1 LEU 44 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 1pz8B1 LEU 44 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1pz8B1 GLN 45 H -0.01 0.13 0.28 -0.55 8.47 8.33 1pz8B1 GLN 45 HA -0.02 0.24 0.72 -0.75 4.36 4.55 1pz8B1 GLN 45 HB2 -0.00 -0.01 0.14 -0.04 2.15 2.23 1pz8B1 GLN 45 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.05 1pz8B1 GLN 45 HG2 -0.01 0.06 0.02 -0.04 2.40 2.43 1pz8B1 GLN 45 HG3 -0.00 -0.00 0.05 -0.04 2.39 2.39 1pz8B1 GLN 45 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1pz8B1 GLN 45 HE22 -0.00 0.00 0.00 -0.04 7.69 7.66 1pz8B1 SER 46 H -0.02 0.03 0.09 -0.55 8.46 8.02 1pz8B1 SER 46 HA -0.06 0.31 0.75 -0.75 4.49 4.74 1pz8B1 SER 46 HB2 0.09 0.11 0.23 -0.04 3.95 4.34 1pz8B1 SER 46 HB3 0.04 -0.04 -0.07 -0.04 3.93 3.82 1pz8B1 ASN 47 H -0.14 0.56 0.38 -0.55 8.53 8.78 1pz8B1 ASN 47 HA -0.15 0.09 0.66 -0.75 4.76 4.61 1pz8B1 ASN 47 HB2 -0.16 -0.02 -0.04 -0.04 2.88 2.62 1pz8B1 ASN 47 HB3 -0.44 0.00 -0.06 -0.04 2.79 2.25 1pz8B1 ASN 47 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.93 1pz8B1 ASN 47 HD22 -0.12 -0.05 0.06 -0.04 7.74 7.59 1pz8B1 HIS 48 H -0.33 0.20 0.22 -0.55 8.41 7.96 1pz8B1 HIS 48 HA -0.11 0.27 0.99 -0.75 4.63 5.03 1pz8B1 HIS 48 HB2 -0.18 -0.19 0.15 -0.04 3.26 3.00 1pz8B1 HIS 48 HB3 -0.11 0.08 0.03 -0.04 3.20 3.16 1pz8B1 HIS 48 HD2 -0.25 0.03 -0.04 -0.04 6.97 6.66 1pz8B1 HIS 48 HE1 -0.09 0.01 -0.09 -0.04 7.75 7.53 1pz8B1 PHE 49 H 0.07 0.86 0.41 -0.55 8.34 9.13 1pz8B1 PHE 49 HA 0.02 0.28 1.16 -0.75 4.62 5.33 1pz8B1 PHE 49 HB2 -0.00 -0.02 0.08 -0.04 3.15 3.17 1pz8B1 PHE 49 HB3 -0.01 0.01 -0.05 -0.04 3.06 2.97 1pz8B1 PHE 49 HD2 -0.01 0.04 -0.13 -0.04 7.28 7.14 1pz8B1 PHE 49 HE2 -0.02 0.02 -0.15 -0.04 7.38 7.19 1pz8B1 PHE 49 HZ -0.00 0.02 -0.10 -0.04 7.32 7.20 1pz8B1 GLU 50 H 0.13 0.57 0.39 -0.55 8.60 9.15 1pz8B1 GLU 50 HA -0.01 0.37 1.12 -0.75 4.29 5.02 1pz8B1 GLU 50 HB2 0.08 -0.07 0.15 -0.04 2.09 2.20 1pz8B1 GLU 50 HB3 0.14 0.04 0.08 -0.04 1.99 2.21 1pz8B1 GLU 50 HG2 0.09 0.09 0.11 -0.04 2.34 2.59 1pz8B1 GLU 50 HG3 0.08 -0.11 -0.31 -0.04 2.34 1.96 1pz8B1 LEU 51 H -0.14 0.54 0.43 -0.55 8.37 8.66 1pz8B1 LEU 51 HA 0.07 0.40 0.62 -0.75 4.35 4.69 1pz8B1 LEU 51 HB2 0.05 0.03 0.09 -0.04 1.64 1.76 1pz8B1 LEU 51 HB3 0.03 0.01 -0.17 -0.04 1.64 1.46 1pz8B1 LEU 51 HG -0.01 0.03 -0.32 -0.04 1.64 1.29 1pz8B1 LEU 51 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.65 1pz8B1 LEU 51 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.65 1pz8B1 SER 52 H 0.14 0.49 0.32 -0.55 8.46 8.86 1pz8B1 SER 52 HA 0.20 0.31 1.03 -0.75 4.49 5.27 1pz8B1 SER 52 HB2 0.12 -0.03 0.04 -0.04 3.95 4.04 1pz8B1 SER 52 HB3 0.37 -0.04 -0.12 -0.04 3.93 4.10 1pz8B1 ILE 53 H 0.25 0.65 0.39 -0.55 8.25 8.99 1pz8B1 ILE 53 HA 0.33 0.30 1.06 -0.75 4.18 5.12 1pz8B1 ILE 53 HB 0.08 0.02 0.01 -0.04 1.89 1.96 1pz8B1 ILE 53 HG12 0.04 0.06 -0.01 -0.04 1.49 1.54 1pz8B1 ILE 53 HG13 0.06 0.01 -0.14 -0.04 1.21 1.10 1pz8B1 ILE 53 HG23 -0.05 -0.02 -0.27 -0.04 0.93 0.56 1pz8B1 ILE 53 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 1pz8B1 LYS 54 H -0.18 0.59 0.28 -0.55 8.42 8.56 1pz8B1 LYS 54 HA -0.30 0.21 0.59 -0.75 4.32 4.06 1pz8B1 LYS 54 HB2 -2.21 -0.02 -0.23 -0.04 1.87 -0.63 1pz8B1 LYS 54 HB3 -1.23 -0.07 0.09 -0.04 1.79 0.55 1pz8B1 LYS 54 HG2 -0.42 -0.01 -0.27 -0.04 1.46 0.73 1pz8B1 LYS 54 HG3 -0.54 0.04 -0.43 -0.04 1.46 0.49 1pz8B1 LYS 54 HD2 -1.22 -0.02 -0.10 -0.04 1.69 0.31 1pz8B1 LYS 54 HD3 -0.83 -0.07 -0.08 -0.04 1.68 0.66 1pz8B1 LYS 54 HE2 -0.19 -0.03 -0.08 -0.04 2.99 2.65 1pz8B1 LYS 54 HE3 -0.16 0.15 -0.03 -0.04 2.99 2.91 1pz8B1 THR 55 H -0.12 0.28 0.22 -0.55 8.28 8.11 1pz8B1 THR 55 HA -0.14 0.13 0.77 -0.75 4.39 4.39 1pz8B1 THR 55 HB 0.09 0.08 -0.26 -0.04 4.32 4.19 1pz8B1 THR 55 HG23 0.07 0.02 -0.26 -0.04 1.22 1.01 1pz8B1 GLU 56 H -0.13 0.21 0.23 -0.55 8.60 8.38 1pz8B1 GLU 56 HA -0.09 0.19 0.77 -0.75 4.29 4.41 1pz8B1 GLU 56 HB2 -0.09 0.00 -0.00 -0.04 2.09 1.96 1pz8B1 GLU 56 HB3 -0.07 0.04 0.09 -0.04 1.99 2.01 1pz8B1 GLU 56 HG2 -0.08 0.11 -0.15 -0.04 2.34 2.17 1pz8B1 GLU 56 HG3 -0.09 -0.11 -0.28 -0.04 2.34 1.82 1pz8B1 ALA 57 H -0.10 0.00 0.11 -0.55 8.40 7.87 1pz8B1 ALA 57 HA -0.06 0.10 0.55 -0.75 4.34 4.17 1pz8B1 ALA 57 HB3 -0.08 0.06 0.06 -0.04 1.41 1.41 1pz8B1 THR 58 H -0.03 0.13 0.20 -0.55 8.28 8.02 1pz8B1 THR 58 HA -0.04 0.18 0.74 -0.75 4.39 4.52 1pz8B1 THR 58 HB -0.00 -0.10 -0.01 -0.04 4.32 4.17 1pz8B1 THR 58 HG23 -0.04 0.04 -0.07 -0.04 1.22 1.11 1pz8B1 GLN 59 H -0.02 0.13 0.08 -0.55 8.47 8.12 1pz8B1 GLN 59 HA -0.01 0.36 0.85 -0.75 4.36 4.80 1pz8B1 GLN 59 HB2 -0.01 0.04 0.03 -0.04 2.15 2.17 1pz8B1 GLN 59 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 1pz8B1 GLN 59 HG2 -0.00 -0.11 -0.32 -0.04 2.40 1.93 1pz8B1 GLN 59 HG3 -0.00 0.06 -0.07 -0.04 2.39 2.33 1pz8B1 GLN 59 HE21 0.03 -0.00 0.06 -0.04 6.97 7.01 1pz8B1 GLN 59 HE22 0.02 0.07 -0.05 -0.04 7.69 7.68 1pz8B1 GLY 60 H -0.05 0.46 0.21 -0.55 8.43 8.50 1pz8B1 GLY 60 HA2 -0.00 0.21 0.23 -0.51 4.01 3.94 1pz8B1 GLY 60 HA3 0.09 0.02 0.36 -0.51 4.01 3.97 1pz8B1 LEU 61 H -0.01 0.66 0.15 -0.55 8.37 8.63 1pz8B1 LEU 61 HA -0.15 0.01 0.76 -0.75 4.35 4.22 1pz8B1 LEU 61 HB2 -0.05 0.09 -0.03 -0.04 1.64 1.60 1pz8B1 LEU 61 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.54 1pz8B1 LEU 61 HG 0.08 -0.07 -0.52 -0.04 1.64 1.09 1pz8B1 LEU 61 HD13 0.20 0.01 -0.13 -0.04 0.93 0.97 1pz8B1 LEU 61 HD23 0.03 0.01 -0.25 -0.04 0.89 0.65 1pz8B1 ILE 62 H -0.14 0.44 0.30 -0.55 8.25 8.30 1pz8B1 ILE 62 HA -0.46 0.11 0.77 -0.75 4.18 3.84 1pz8B1 ILE 62 HB -0.19 0.04 0.00 -0.04 1.89 1.69 1pz8B1 ILE 62 HG12 -0.63 0.01 -0.21 -0.04 1.49 0.62 1pz8B1 ILE 62 HG13 -0.23 -0.04 -0.25 -0.04 1.21 0.64 1pz8B1 ILE 62 HG23 -0.33 -0.00 -0.18 -0.04 0.93 0.37 1pz8B1 ILE 62 HD13 -0.15 -0.01 -0.28 -0.04 0.88 0.40 1pz8B1 LEU 63 H -0.06 0.50 0.33 -0.55 8.37 8.59 1pz8B1 LEU 63 HA 0.07 0.44 1.06 -0.75 4.35 5.17 1pz8B1 LEU 63 HB2 -0.12 0.06 -0.18 -0.04 1.64 1.36 1pz8B1 LEU 63 HB3 -0.21 -0.12 -0.00 -0.04 1.64 1.27 1pz8B1 LEU 63 HG -0.11 0.08 -0.13 -0.04 1.64 1.44 1pz8B1 LEU 63 HD13 -0.36 -0.01 -0.15 -0.04 0.93 0.38 1pz8B1 LEU 63 HD23 -0.66 -0.01 -0.37 -0.04 0.89 -0.19 1pz8B1 TRP 64 H 0.35 0.65 0.35 -0.55 7.97 8.77 1pz8B1 TRP 64 HA 0.08 0.18 1.01 -0.75 4.62 5.14 1pz8B1 TRP 64 HB2 0.07 -0.00 -0.18 -0.04 3.23 3.07 1pz8B1 TRP 64 HB3 0.25 -0.03 0.06 -0.04 3.23 3.47 1pz8B1 TRP 64 HD1 0.39 -0.05 -0.58 -0.04 7.22 6.94 1pz8B1 TRP 64 HE1 0.09 -0.10 -0.26 -0.04 10.20 9.89 1pz8B1 TRP 64 HE3 0.06 -0.01 -0.15 -0.04 7.59 7.45 1pz8B1 TRP 64 HZ2 -0.38 0.04 -0.21 -0.04 7.44 6.85 1pz8B1 TRP 64 HZ3 -0.17 -0.03 -0.16 -0.04 7.13 6.72 1pz8B1 TRP 64 HH2 -0.82 0.00 -0.19 -0.04 7.19 6.15 1pz8B1 SER 65 H -0.18 0.75 0.36 -0.55 8.46 8.85 1pz8B1 SER 65 HA 0.33 0.23 1.17 -0.75 4.49 5.46 1pz8B1 SER 65 HB2 0.17 -0.06 -0.02 -0.04 3.95 4.00 1pz8B1 SER 65 HB3 0.15 -0.05 0.15 -0.04 3.93 4.13 1pz8B1 GLY 66 H 0.45 0.44 0.14 -0.55 8.43 8.92 1pz8B1 GLY 66 HA2 0.25 -0.02 0.35 -0.51 4.01 4.08 1pz8B1 GLY 66 HA3 0.41 0.27 0.66 -0.51 4.01 4.84 1pz8B1 LYS 67 H 0.28 0.27 0.22 -0.55 8.42 8.64 1pz8B1 LYS 67 HA 0.36 0.07 0.48 -0.75 4.32 4.47 1pz8B1 LYS 67 HB2 0.18 -0.02 0.18 -0.04 1.87 2.17 1pz8B1 LYS 67 HB3 0.19 -0.02 0.11 -0.04 1.79 2.02 1pz8B1 LYS 67 HG2 0.16 -0.02 0.03 -0.04 1.46 1.59 1pz8B1 LYS 67 HG3 0.19 0.03 0.14 -0.04 1.46 1.78 1pz8B1 LYS 67 HD2 0.12 0.01 0.01 -0.04 1.69 1.78 1pz8B1 LYS 67 HD3 0.11 -0.01 -0.00 -0.04 1.68 1.74 1pz8B1 LYS 67 HE2 0.10 -0.01 0.00 -0.04 2.99 3.04 1pz8B1 LYS 67 HE3 0.12 0.01 0.03 -0.04 2.99 3.11 1pz8B1 GLY 68 H 0.37 0.13 -0.33 -0.55 8.43 8.06 1pz8B1 GLY 68 HA2 -0.10 0.06 0.16 -0.51 4.01 3.62 1pz8B1 GLY 68 HA3 -0.19 0.13 0.36 -0.51 4.01 3.80 1pz8B1 LEU 69 H 0.13 -0.01 -0.37 -0.55 8.37 7.56 1pz8B1 LEU 69 HA 0.00 0.17 0.60 -0.75 4.35 4.37 1pz8B1 LEU 69 HB2 0.08 -0.07 -0.05 -0.04 1.64 1.56 1pz8B1 LEU 69 HB3 0.05 -0.01 0.07 -0.04 1.64 1.70 1pz8B1 LEU 69 HG 0.11 -0.01 -0.15 -0.04 1.64 1.55 1pz8B1 LEU 69 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 1pz8B1 LEU 69 HD23 0.05 0.02 -0.17 -0.04 0.89 0.74 1pz8B1 GLU 70 H 0.03 0.15 0.11 -0.55 8.60 8.35 1pz8B1 GLU 70 HA 0.06 0.12 0.28 -0.75 4.29 3.99 1pz8B1 GLU 70 HB2 0.03 -0.03 0.11 -0.04 2.09 2.16 1pz8B1 GLU 70 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 1pz8B1 GLU 70 HG2 0.03 0.05 0.04 -0.04 2.34 2.42 1pz8B1 GLU 70 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 1pz8B1 ARG 71 H 0.06 -0.01 -0.32 -0.55 8.46 7.64 1pz8B1 ARG 71 HA 0.07 0.23 0.69 -0.75 4.34 4.57 1pz8B1 ARG 71 HB2 0.05 0.04 0.10 -0.04 1.90 2.04 1pz8B1 ARG 71 HB3 0.04 -0.04 -0.00 -0.04 1.80 1.76 1pz8B1 ARG 71 HG2 0.06 -0.11 -0.09 -0.04 1.67 1.49 1pz8B1 ARG 71 HG3 0.07 0.04 -0.44 -0.04 1.67 1.30 1pz8B1 ARG 71 HD2 0.04 0.03 -0.03 -0.04 3.22 3.22 1pz8B1 ARG 71 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1pz8B1 SER 72 H 0.13 0.44 -0.41 -0.55 8.46 8.08 1pz8B1 SER 72 HA 0.11 0.10 0.49 -0.75 4.49 4.44 1pz8B1 SER 72 HB2 0.26 0.05 -0.02 -0.04 3.95 4.20 1pz8B1 SER 72 HB3 0.19 -0.05 0.15 -0.04 3.93 4.18 1pz8B1 ASP 73 H 0.11 0.11 0.22 -0.55 8.40 8.29 1pz8B1 ASP 73 HA 0.00 0.18 0.57 -0.75 4.63 4.63 1pz8B1 ASP 73 HB2 0.05 -0.06 0.11 -0.04 2.71 2.77 1pz8B1 ASP 73 HB3 -0.02 0.05 0.21 -0.04 2.70 2.90 1pz8B1 TYR 74 H -0.27 0.48 0.32 -0.55 8.29 8.26 1pz8B1 TYR 74 HA -0.09 0.19 0.65 -0.75 4.56 4.55 1pz8B1 TYR 74 HB2 -0.94 0.01 -0.00 -0.04 3.06 2.09 1pz8B1 TYR 74 HB3 0.06 0.10 -0.37 -0.04 2.98 2.73 1pz8B1 TYR 74 HD2 -0.19 0.14 -0.43 -0.04 7.15 6.63 1pz8B1 TYR 74 HE2 -0.07 0.01 -0.23 -0.04 6.85 6.52 1pz8B1 ILE 75 H -0.17 0.57 0.34 -0.55 8.25 8.43 1pz8B1 ILE 75 HA 0.07 0.35 0.86 -0.75 4.18 4.70 1pz8B1 ILE 75 HB -0.02 0.02 -0.08 -0.04 1.89 1.77 1pz8B1 ILE 75 HG12 0.08 -0.03 -0.20 -0.04 1.49 1.30 1pz8B1 ILE 75 HG13 0.14 0.07 -0.03 -0.04 1.21 1.35 1pz8B1 ILE 75 HG23 0.10 -0.01 -0.02 -0.04 0.93 0.96 1pz8B1 ILE 75 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 1pz8B1 ALA 76 H -0.01 0.53 0.37 -0.55 8.40 8.74 1pz8B1 ALA 76 HA -0.18 0.11 0.72 -0.75 4.34 4.24 1pz8B1 ALA 76 HB3 -0.21 0.02 0.02 -0.04 1.41 1.20 1pz8B1 LEU 77 H -0.08 0.58 0.40 -0.55 8.37 8.73 1pz8B1 LEU 77 HA -0.02 0.35 1.09 -0.75 4.35 5.02 1pz8B1 LEU 77 HB2 -0.14 -0.12 0.13 -0.04 1.64 1.47 1pz8B1 LEU 77 HB3 -0.09 0.02 0.02 -0.04 1.64 1.55 1pz8B1 LEU 77 HG -0.24 -0.04 -0.21 -0.04 1.64 1.11 1pz8B1 LEU 77 HD13 -0.11 -0.00 -0.14 -0.04 0.93 0.64 1pz8B1 LEU 77 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.79 1pz8B1 ALA 78 H -0.04 0.61 0.35 -0.55 8.40 8.78 1pz8B1 ALA 78 HA -0.16 -0.03 0.75 -0.75 4.34 4.15 1pz8B1 ALA 78 HB3 -0.49 0.04 -0.17 -0.04 1.41 0.75 1pz8B1 ILE 79 H -0.10 0.85 0.20 -0.55 8.25 8.65 1pz8B1 ILE 79 HA -0.01 0.20 0.66 -0.75 4.18 4.27 1pz8B1 ILE 79 HB 0.01 -0.08 -0.19 -0.04 1.89 1.60 1pz8B1 ILE 79 HG12 -0.01 0.01 -0.28 -0.04 1.49 1.16 1pz8B1 ILE 79 HG13 -0.02 -0.03 -0.24 -0.04 1.21 0.87 1pz8B1 ILE 79 HG23 -0.01 0.09 -0.61 -0.04 0.93 0.36 1pz8B1 ILE 79 HD13 0.15 0.02 -0.28 -0.04 0.88 0.72 1pz8B1 VAL 80 H 0.04 0.79 0.13 -0.55 8.24 8.65 1pz8B1 VAL 80 HA 0.01 0.01 0.95 -0.75 4.13 4.35 1pz8B1 VAL 80 HB 0.07 0.10 0.09 -0.04 2.12 2.34 1pz8B1 VAL 80 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.88 1pz8B1 VAL 80 HG23 0.02 -0.01 -0.30 -0.04 0.95 0.62 1pz8B1 ASP 81 H 0.04 0.17 0.16 -0.55 8.40 8.22 1pz8B1 ASP 81 HA 0.05 0.00 0.32 -0.75 4.63 4.25 1pz8B1 ASP 81 HB2 0.10 0.18 0.02 -0.04 2.71 2.97 1pz8B1 ASP 81 HB3 0.08 0.01 0.21 -0.04 2.70 2.96 1pz8B1 GLY 82 H 0.03 0.43 -0.22 -0.55 8.43 8.12 1pz8B1 GLY 82 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.71 1pz8B1 GLY 82 HA3 -0.05 0.19 0.69 -0.51 4.01 4.34 1pz8B1 PHE 83 H 0.26 0.44 -0.35 -0.55 8.34 8.14 1pz8B1 PHE 83 HA -0.00 0.15 0.96 -0.75 4.62 4.98 1pz8B1 PHE 83 HB2 0.00 0.04 -0.02 -0.04 3.15 3.13 1pz8B1 PHE 83 HB3 0.00 0.09 -0.05 -0.04 3.06 3.06 1pz8B1 PHE 83 HD2 0.00 -0.01 -0.41 -0.04 7.28 6.83 1pz8B1 PHE 83 HE2 0.00 0.13 -0.25 -0.04 7.38 7.22 1pz8B1 PHE 83 HZ -0.00 -0.02 -0.07 -0.04 7.32 7.18 1pz8B1 VAL 84 H 0.08 0.16 0.15 -0.55 8.24 8.07 1pz8B1 VAL 84 HA 0.02 0.22 0.75 -0.75 4.13 4.36 1pz8B1 VAL 84 HB 0.04 -0.06 0.10 -0.04 2.12 2.16 1pz8B1 VAL 84 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 1pz8B1 VAL 84 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.82 1pz8B1 GLN 85 H 0.02 0.56 0.43 -0.55 8.47 8.93 1pz8B1 GLN 85 HA 0.04 0.20 0.87 -0.75 4.36 4.72 1pz8B1 GLN 85 HB2 0.05 0.08 -0.02 -0.04 2.15 2.22 1pz8B1 GLN 85 HB3 0.06 0.03 -0.21 -0.04 2.02 1.87 1pz8B1 GLN 85 HG2 0.07 0.01 -0.04 -0.04 2.40 2.40 1pz8B1 GLN 85 HG3 0.14 -0.04 -0.25 -0.04 2.39 2.20 1pz8B1 GLN 85 HE21 0.15 -0.00 -0.12 -0.04 6.97 6.96 1pz8B1 GLN 85 HE22 0.33 -0.03 -0.18 -0.04 7.69 7.77 1pz8B1 MET 86 H 0.04 0.60 0.36 -0.55 8.47 8.93 1pz8B1 MET 86 HA 0.06 0.32 1.11 -0.75 4.52 5.26 1pz8B1 MET 86 HB2 0.05 -0.04 0.02 -0.04 2.15 2.14 1pz8B1 MET 86 HB3 0.06 -0.03 0.13 -0.04 2.03 2.15 1pz8B1 MET 86 HG2 0.24 -0.01 -0.31 -0.04 2.63 2.51 1pz8B1 MET 86 HG3 0.14 0.06 -0.01 -0.04 2.56 2.70 1pz8B1 MET 86 HE3 0.04 0.00 -0.17 -0.04 2.10 1.93 1pz8B1 MET 87 H 0.10 0.48 0.34 -0.55 8.47 8.85 1pz8B1 MET 87 HA -0.06 0.40 1.04 -0.75 4.52 5.14 1pz8B1 MET 87 HB2 0.11 -0.03 -0.22 -0.04 2.15 1.97 1pz8B1 MET 87 HB3 0.10 -0.06 -0.02 -0.04 2.03 2.01 1pz8B1 MET 87 HG2 0.09 -0.02 -0.20 -0.04 2.63 2.46 1pz8B1 MET 87 HG3 -0.03 0.09 -0.08 -0.04 2.56 2.49 1pz8B1 MET 87 HE3 -0.02 -0.01 -0.12 -0.04 2.10 1.91 1pz8B1 TYR 88 H -0.36 0.42 0.32 -0.55 8.29 8.12 1pz8B1 TYR 88 HA -0.26 0.20 0.57 -0.75 4.56 4.31 1pz8B1 TYR 88 HB2 -0.16 0.07 0.08 -0.04 3.06 3.01 1pz8B1 TYR 88 HB3 -0.09 -0.06 0.16 -0.04 2.98 2.96 1pz8B1 TYR 88 HD2 -0.07 -0.05 -0.33 -0.04 7.15 6.66 1pz8B1 TYR 88 HE2 -0.06 0.00 -0.13 -0.04 6.85 6.62 1pz8B1 ASP 89 H -0.61 0.58 0.24 -0.55 8.40 8.06 1pz8B1 ASP 89 HA -0.18 0.25 0.68 -0.75 4.63 4.63 1pz8B1 ASP 89 HB2 -0.38 0.03 -0.18 -0.04 2.71 2.14 1pz8B1 ASP 89 HB3 -0.69 0.05 0.10 -0.04 2.70 2.12 1pz8B1 LEU 90 H -0.04 0.25 0.04 -0.55 8.37 8.07 1pz8B1 LEU 90 HA -0.04 0.13 0.73 -0.75 4.35 4.41 1pz8B1 LEU 90 HB2 0.00 0.04 -0.26 -0.04 1.64 1.39 1pz8B1 LEU 90 HB3 -0.01 0.14 -0.17 -0.04 1.64 1.56 1pz8B1 LEU 90 HG 0.13 -0.02 -0.18 -0.04 1.64 1.52 1pz8B1 LEU 90 HD13 0.02 0.08 -0.31 -0.04 0.93 0.68 1pz8B1 LEU 90 HD23 -0.03 -0.01 -0.42 -0.04 0.89 0.39 1pz8B1 GLY 91 H -0.06 -0.09 -0.09 -0.55 8.43 7.65 1pz8B1 GLY 91 HA2 -0.01 0.05 0.22 -0.51 4.01 3.76 1pz8B1 GLY 91 HA3 -0.01 0.25 0.90 -0.51 4.01 4.65 1pz8B1 SER 92 H -0.03 -0.06 0.06 -0.55 8.46 7.88 1pz8B1 SER 92 HA -0.02 0.19 0.72 -0.75 4.49 4.63 1pz8B1 SER 92 HB2 -0.02 0.08 -0.04 -0.04 3.95 3.93 1pz8B1 SER 92 HB3 -0.02 0.07 0.07 -0.04 3.93 4.01 1pz8B1 LYS 93 H -0.05 -0.09 -0.02 -0.55 8.42 7.71 1pz8B1 LYS 93 HA -0.04 0.02 0.35 -0.75 4.32 3.89 1pz8B1 LYS 93 HB2 -0.04 0.21 0.48 -0.04 1.87 2.47 1pz8B1 LYS 93 HB3 -0.04 0.01 0.19 -0.04 1.79 1.91 1pz8B1 LYS 93 HG2 -0.02 -0.16 -0.73 -0.04 1.46 0.51 1pz8B1 LYS 93 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.36 1pz8B1 LYS 93 HD2 -0.02 0.00 0.00 -0.04 1.69 1.64 1pz8B1 LYS 93 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.61 1pz8B1 LYS 93 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1pz8B1 LYS 93 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1pz8B1 PRO 94 HA -0.20 0.35 0.78 -0.51 4.44 4.87 1pz8B1 PRO 94 HB2 -0.07 0.02 -0.15 -0.04 2.28 2.03 1pz8B1 PRO 94 HB3 -0.09 -0.02 -0.12 -0.04 2.02 1.75 1pz8B1 PRO 94 HG2 -0.00 0.06 0.01 -0.04 2.03 2.05 1pz8B1 PRO 94 HG3 -0.00 0.01 -0.01 -0.04 2.03 1.98 1pz8B1 PRO 94 HD2 -0.04 0.14 0.18 -0.04 3.68 3.92 1pz8B1 PRO 94 HD3 -0.03 0.06 0.22 -0.04 3.65 3.85 1pz8B1 VAL 95 H -0.35 0.39 0.37 -0.55 8.24 8.10 1pz8B1 VAL 95 HA -0.16 0.17 0.83 -0.75 4.13 4.22 1pz8B1 VAL 95 HB -0.29 0.03 -0.08 -0.04 2.12 1.74 1pz8B1 VAL 95 HG13 -0.91 0.00 -0.16 -0.04 0.97 -0.14 1pz8B1 VAL 95 HG23 -0.15 0.01 -0.15 -0.04 0.95 0.61 1pz8B1 VAL 96 H -0.11 0.23 0.14 -0.55 8.24 7.95 1pz8B1 VAL 96 HA -0.08 0.31 1.13 -0.75 4.13 4.74 1pz8B1 VAL 96 HB -0.04 -0.01 0.08 -0.04 2.12 2.11 1pz8B1 VAL 96 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.64 1pz8B1 VAL 96 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 1pz8B1 LEU 97 H -0.02 0.73 0.28 -0.55 8.37 8.81 1pz8B1 LEU 97 HA -0.03 0.17 0.82 -0.75 4.35 4.56 1pz8B1 LEU 97 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 1pz8B1 LEU 97 HB3 -0.00 -0.01 -0.11 -0.04 1.64 1.47 1pz8B1 LEU 97 HG -0.02 0.06 -0.32 -0.04 1.64 1.32 1pz8B1 LEU 97 HD13 -0.06 0.01 -0.52 -0.04 0.93 0.32 1pz8B1 LEU 97 HD23 0.00 0.03 -0.29 -0.04 0.89 0.59 1pz8B1 ARG 98 H -0.01 0.22 0.10 -0.55 8.46 8.21 1pz8B1 ARG 98 HA 0.03 0.17 1.05 -0.75 4.34 4.84 1pz8B1 ARG 98 HB2 -0.01 -0.06 -0.09 -0.04 1.90 1.70 1pz8B1 ARG 98 HB3 -0.04 -0.00 0.12 -0.04 1.80 1.84 1pz8B1 ARG 98 HG2 -0.07 0.18 -0.16 -0.04 1.67 1.58 1pz8B1 ARG 98 HG3 0.03 0.02 -0.08 -0.04 1.67 1.60 1pz8B1 ARG 98 HD2 -0.01 -0.06 -0.08 -0.04 3.22 3.03 1pz8B1 ARG 98 HD3 -0.06 -0.03 -0.04 -0.04 3.22 3.04 1pz8B1 SER 99 H 0.07 0.55 0.29 -0.55 8.46 8.82 1pz8B1 SER 99 HA 0.05 0.03 0.40 -0.75 4.49 4.22 1pz8B1 SER 99 HB2 0.07 -0.03 0.09 -0.04 3.95 4.04 1pz8B1 SER 99 HB3 0.13 0.16 0.22 -0.04 3.93 4.40 1pz8B1 THR 100 H 0.09 0.08 0.21 -0.55 8.28 8.12 1pz8B1 THR 100 HA 0.02 0.25 0.86 -0.75 4.39 4.77 1pz8B1 THR 100 HB 0.04 0.01 0.19 -0.04 4.32 4.51 1pz8B1 THR 100 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.18 1pz8B1 VAL 101 H 0.20 -0.03 -0.01 -0.55 8.24 7.85 1pz8B1 VAL 101 HA 0.12 0.23 0.74 -0.75 4.13 4.46 1pz8B1 VAL 101 HB 0.06 -0.09 0.09 -0.04 2.12 2.14 1pz8B1 VAL 101 HG13 0.02 0.02 -0.24 -0.04 0.97 0.73 1pz8B1 VAL 101 HG23 0.07 0.01 0.03 -0.04 0.95 1.02 1pz8B1 PRO 102 HA -0.77 0.11 0.48 -0.51 4.44 3.75 1pz8B1 PRO 102 HB2 -0.12 -0.00 0.09 -0.04 2.28 2.20 1pz8B1 PRO 102 HB3 -0.22 0.03 0.05 -0.04 2.02 1.85 1pz8B1 PRO 102 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1pz8B1 PRO 102 HG3 0.02 0.08 0.07 -0.04 2.03 2.15 1pz8B1 PRO 102 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 1pz8B1 PRO 102 HD3 0.13 0.34 0.36 -0.04 3.65 4.44 1pz8B1 ILE 103 H -0.35 0.46 0.33 -0.55 8.25 8.13 1pz8B1 ILE 103 HA -0.08 0.14 0.59 -0.75 4.18 4.07 1pz8B1 ILE 103 HB -0.09 -0.01 0.08 -0.04 1.89 1.82 1pz8B1 ILE 103 HG12 -0.01 -0.05 -0.12 -0.04 1.49 1.26 1pz8B1 ILE 103 HG13 -0.02 -0.05 -0.03 -0.04 1.21 1.07 1pz8B1 ILE 103 HG23 -0.09 0.09 -0.19 -0.04 0.93 0.70 1pz8B1 ILE 103 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1pz8B1 ASN 104 H -0.17 0.13 -0.07 -0.55 8.53 7.86 1pz8B1 ASN 104 HA -0.09 0.13 0.32 -0.75 4.76 4.37 1pz8B1 ASN 104 HB2 -0.08 0.08 0.00 -0.04 2.88 2.83 1pz8B1 ASN 104 HB3 -0.09 0.17 -0.25 -0.04 2.79 2.57 1pz8B1 ASN 104 HD21 -0.07 -0.03 0.00 -0.04 7.03 6.89 1pz8B1 ASN 104 HD22 -0.07 0.06 0.06 -0.04 7.74 7.74 1pz8B1 THR 105 H -0.11 0.55 -0.04 -0.55 8.28 8.13 1pz8B1 THR 105 HA -0.18 0.16 0.70 -0.75 4.39 4.32 1pz8B1 THR 105 HB -0.40 -0.02 0.05 -0.04 4.32 3.90 1pz8B1 THR 105 HG23 -0.11 0.00 -0.17 -0.04 1.22 0.89 1pz8B1 ASN 106 H -0.11 0.47 0.26 -0.55 8.53 8.60 1pz8B1 ASN 106 HA -0.12 -0.14 0.26 -0.75 4.76 4.00 1pz8B1 ASN 106 HB2 -0.09 0.00 -0.30 -0.04 2.88 2.45 1pz8B1 ASN 106 HB3 -0.05 0.15 0.16 -0.04 2.79 3.02 1pz8B1 ASN 106 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.89 1pz8B1 ASN 106 HD22 -0.02 0.05 0.01 -0.04 7.74 7.74 1pz8B1 HIS 107 H -0.01 0.13 -0.13 -0.55 8.41 7.86 1pz8B1 HIS 107 HA -0.05 0.14 0.84 -0.75 4.63 4.81 1pz8B1 HIS 107 HB2 0.01 -0.04 -0.00 -0.04 3.26 3.19 1pz8B1 HIS 107 HB3 0.06 0.06 -0.02 -0.04 3.20 3.25 1pz8B1 HIS 107 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.90 1pz8B1 HIS 107 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1pz8B1 TRP 108 H 0.18 0.11 0.07 -0.55 7.97 7.78 1pz8B1 TRP 108 HA 0.08 0.11 0.25 -0.75 4.62 4.31 1pz8B1 TRP 108 HB2 0.04 -0.01 0.10 -0.04 3.23 3.32 1pz8B1 TRP 108 HB3 0.06 -0.01 -0.09 -0.04 3.23 3.15 1pz8B1 TRP 108 HD1 0.02 0.02 0.01 -0.04 7.22 7.23 1pz8B1 TRP 108 HE1 0.04 0.03 -0.05 -0.04 10.20 10.18 1pz8B1 TRP 108 HE3 0.08 -0.02 -0.43 -0.04 7.59 7.18 1pz8B1 TRP 108 HZ2 0.08 0.02 -0.12 -0.04 7.44 7.38 1pz8B1 TRP 108 HZ3 0.10 0.11 -0.31 -0.04 7.13 6.99 1pz8B1 TRP 108 HH2 0.12 -0.06 -0.35 -0.04 7.19 6.86 1pz8B1 THR 109 H 0.30 0.47 0.42 -0.55 8.28 8.92 1pz8B1 THR 109 HA 0.19 0.09 0.96 -0.75 4.39 4.87 1pz8B1 THR 109 HB 0.10 -0.06 0.18 -0.04 4.32 4.49 1pz8B1 THR 109 HG23 0.08 0.02 0.03 -0.04 1.22 1.31 1pz8B1 HIS 110 H 0.22 0.11 0.22 -0.55 8.41 8.42 1pz8B1 HIS 110 HA 0.09 0.18 0.75 -0.75 4.63 4.90 1pz8B1 HIS 110 HB2 0.06 -0.02 0.11 -0.04 3.26 3.37 1pz8B1 HIS 110 HB3 0.06 -0.02 0.13 -0.04 3.20 3.33 1pz8B1 HIS 110 HD2 0.05 0.03 -0.11 -0.04 6.97 6.89 1pz8B1 HIS 110 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.68 1pz8B1 ILE 111 H -0.52 0.66 0.50 -0.55 8.25 8.34 1pz8B1 ILE 111 HA -0.08 0.22 1.03 -0.75 4.18 4.59 1pz8B1 ILE 111 HB -0.09 -0.03 0.10 -0.04 1.89 1.83 1pz8B1 ILE 111 HG12 -0.01 -0.00 -0.05 -0.04 1.49 1.38 1pz8B1 ILE 111 HG13 -0.01 0.05 -0.47 -0.04 1.21 0.74 1pz8B1 ILE 111 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.64 1pz8B1 ILE 111 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 1pz8B1 LYS 112 H -0.04 0.77 0.35 -0.55 8.42 8.96 1pz8B1 LYS 112 HA 0.00 0.29 1.13 -0.75 4.32 4.99 1pz8B1 LYS 112 HB2 0.05 -0.02 -0.03 -0.04 1.87 1.83 1pz8B1 LYS 112 HB3 0.07 -0.01 0.19 -0.04 1.79 2.00 1pz8B1 LYS 112 HG2 0.19 -0.02 -0.23 -0.04 1.46 1.36 1pz8B1 LYS 112 HG3 0.13 0.03 0.02 -0.04 1.46 1.60 1pz8B1 LYS 112 HD2 0.14 0.01 -0.06 -0.04 1.69 1.73 1pz8B1 LYS 112 HD3 0.12 -0.02 -0.07 -0.04 1.68 1.67 1pz8B1 LYS 112 HE2 0.16 -0.01 -0.03 -0.04 2.99 3.07 1pz8B1 LYS 112 HE3 0.21 0.00 -0.05 -0.04 2.99 3.11 1pz8B1 ALA 113 H 0.12 0.62 0.38 -0.55 8.40 8.97 1pz8B1 ALA 113 HA 0.02 0.44 1.13 -0.75 4.34 5.18 1pz8B1 ALA 113 HB3 0.09 -0.03 0.02 -0.04 1.41 1.45 1pz8B1 TYR 114 H -0.22 0.60 0.41 -0.55 8.29 8.52 1pz8B1 TYR 114 HA -0.21 0.09 0.48 -0.75 4.56 4.16 1pz8B1 TYR 114 HB2 -0.80 0.11 0.33 -0.04 3.06 2.66 1pz8B1 TYR 114 HB3 -0.25 -0.02 0.02 -0.04 2.98 2.69 1pz8B1 TYR 114 HD2 -0.16 -0.00 -0.28 -0.04 7.15 6.66 1pz8B1 TYR 114 HE2 -0.03 0.00 -0.14 -0.04 6.85 6.64 1pz8B1 ARG 115 H -0.19 0.63 0.40 -0.55 8.46 8.75 1pz8B1 ARG 115 HA -0.18 0.41 0.89 -0.75 4.34 4.71 1pz8B1 ARG 115 HB2 -0.45 -0.03 -0.21 -0.04 1.90 1.16 1pz8B1 ARG 115 HB3 -0.28 -0.14 -0.02 -0.04 1.80 1.32 1pz8B1 ARG 115 HG2 -0.23 0.05 -0.46 -0.04 1.67 1.00 1pz8B1 ARG 115 HG3 -0.45 0.04 -0.38 -0.04 1.67 0.83 1pz8B1 ARG 115 HD2 -0.42 0.18 -0.16 -0.04 3.22 2.78 1pz8B1 ARG 115 HD3 -1.26 -0.11 -0.21 -0.04 3.22 1.60 1pz8B1 VAL 116 H -0.04 0.64 0.14 -0.55 8.24 8.43 1pz8B1 VAL 116 HA -0.00 0.15 0.93 -0.75 4.13 4.46 1pz8B1 VAL 116 HB 0.06 -0.01 0.18 -0.04 2.12 2.31 1pz8B1 VAL 116 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1pz8B1 VAL 116 HG23 0.10 -0.01 -0.10 -0.04 0.95 0.89 1pz8B1 GLN 117 H -0.03 1.00 0.30 -0.55 8.47 9.19 1pz8B1 GLN 117 HA -0.02 0.21 0.52 -0.75 4.36 4.31 1pz8B1 GLN 117 HB2 0.00 0.10 0.13 -0.04 2.15 2.34 1pz8B1 GLN 117 HB3 0.00 -0.04 0.26 -0.04 2.02 2.19 1pz8B1 GLN 117 HG2 -0.00 0.06 0.12 -0.04 2.40 2.53 1pz8B1 GLN 117 HG3 0.00 -0.04 -0.10 -0.04 2.39 2.20 1pz8B1 GLN 117 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 1pz8B1 GLN 117 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 1pz8B1 ARG 118 H 0.01 0.08 0.33 -0.55 8.46 8.33 1pz8B1 ARG 118 HA 0.09 0.17 0.70 -0.75 4.34 4.54 1pz8B1 ARG 118 HB2 0.02 -0.04 0.12 -0.04 1.90 1.97 1pz8B1 ARG 118 HB3 0.05 0.01 0.15 -0.04 1.80 1.97 1pz8B1 ARG 118 HG2 0.03 0.19 0.00 -0.04 1.67 1.86 1pz8B1 ARG 118 HG3 0.02 -0.14 -0.07 -0.04 1.67 1.44 1pz8B1 ARG 118 HD2 0.01 -0.14 -0.06 -0.04 3.22 2.98 1pz8B1 ARG 118 HD3 0.01 -0.08 -0.02 -0.04 3.22 3.09 1pz8B1 GLU 119 H 0.01 0.44 0.12 -0.55 8.60 8.63 1pz8B1 GLU 119 HA 0.04 0.19 0.85 -0.75 4.29 4.62 1pz8B1 GLU 119 HB2 0.01 0.03 0.22 -0.04 2.09 2.31 1pz8B1 GLU 119 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 1pz8B1 GLU 119 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 1pz8B1 GLU 119 HG3 0.02 -0.08 0.07 -0.04 2.34 2.30 1pz8B1 GLY 120 H 0.04 0.66 0.45 -0.55 8.43 9.03 1pz8B1 GLY 120 HA2 -0.15 0.29 1.12 -0.51 4.01 4.76 1pz8B1 GLY 120 HA3 0.12 -0.04 0.29 -0.51 4.01 3.88 1pz8B1 SER 121 H -0.41 0.58 0.36 -0.55 8.46 8.44 1pz8B1 SER 121 HA -0.18 0.32 0.88 -0.75 4.49 4.75 1pz8B1 SER 121 HB2 -0.55 0.01 -0.10 -0.04 3.95 3.27 1pz8B1 SER 121 HB3 -1.40 -0.09 0.05 -0.04 3.93 2.45 1pz8B1 LEU 122 H -0.06 0.70 0.29 -0.55 8.37 8.74 1pz8B1 LEU 122 HA -0.02 0.22 1.16 -0.75 4.35 4.96 1pz8B1 LEU 122 HB2 -0.00 -0.02 -0.09 -0.04 1.64 1.48 1pz8B1 LEU 122 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.63 1pz8B1 LEU 122 HG 0.02 -0.04 -0.30 -0.04 1.64 1.28 1pz8B1 LEU 122 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 1pz8B1 LEU 122 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.69 1pz8B1 GLN 123 H 0.02 0.72 0.32 -0.55 8.47 8.98 1pz8B1 GLN 123 HA 0.03 0.09 0.77 -0.75 4.36 4.50 1pz8B1 GLN 123 HB2 0.06 -0.02 -0.14 -0.04 2.15 2.01 1pz8B1 GLN 123 HB3 0.07 -0.04 0.11 -0.04 2.02 2.12 1pz8B1 GLN 123 HG2 0.07 0.05 -0.40 -0.04 2.40 2.08 1pz8B1 GLN 123 HG3 0.06 0.12 -0.20 -0.04 2.39 2.32 1pz8B1 GLN 123 HE21 0.07 -0.09 -0.04 -0.04 6.97 6.87 1pz8B1 GLN 123 HE22 0.07 0.06 -0.13 -0.04 7.69 7.65 1pz8B1 VAL 124 H 0.04 0.19 0.06 -0.55 8.24 7.98 1pz8B1 VAL 124 HA 0.03 0.29 1.13 -0.75 4.13 4.83 1pz8B1 VAL 124 HB 0.05 -0.11 0.15 -0.04 2.12 2.18 1pz8B1 VAL 124 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 1pz8B1 VAL 124 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 1pz8B1 GLY 125 H 0.09 0.59 0.23 -0.55 8.43 8.79 1pz8B1 GLY 125 HA2 0.11 -0.01 0.40 -0.51 4.01 4.00 1pz8B1 GLY 125 HA3 0.08 -0.01 0.56 -0.51 4.01 4.13 1pz8B1 ASN 126 H 0.06 0.10 0.21 -0.55 8.53 8.35 1pz8B1 ASN 126 HA 0.06 0.25 0.89 -0.75 4.76 5.20 1pz8B1 ASN 126 HB2 0.05 -0.03 0.05 -0.04 2.88 2.91 1pz8B1 ASN 126 HB3 0.04 0.02 0.15 -0.04 2.79 2.96 1pz8B1 ASN 126 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 1pz8B1 ASN 126 HD22 0.04 0.00 -0.00 -0.04 7.74 7.74 1pz8B1 GLU 127 H 0.06 0.18 0.01 -0.55 8.60 8.30 1pz8B1 GLU 127 HA 0.04 0.00 0.38 -0.75 4.29 3.96 1pz8B1 GLU 127 HB2 0.05 -0.03 0.14 -0.04 2.09 2.21 1pz8B1 GLU 127 HB3 0.05 -0.00 0.17 -0.04 1.99 2.17 1pz8B1 GLU 127 HG2 0.05 -0.02 -0.06 -0.04 2.34 2.27 1pz8B1 GLU 127 HG3 0.04 0.28 -0.52 -0.04 2.34 2.10 1pz8B1 ALA 128 H 0.03 0.04 0.16 -0.55 8.40 8.08 1pz8B1 ALA 128 HA 0.03 0.14 0.55 -0.75 4.34 4.31 1pz8B1 ALA 128 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1pz8B1 PRO 129 HA 0.02 0.12 0.40 -0.51 4.44 4.47 1pz8B1 PRO 129 HB2 0.02 -0.03 0.02 -0.04 2.28 2.25 1pz8B1 PRO 129 HB3 0.03 0.00 -0.03 -0.04 2.02 1.98 1pz8B1 PRO 129 HG2 0.05 -0.01 0.05 -0.04 2.03 2.08 1pz8B1 PRO 129 HG3 0.05 0.06 0.05 -0.04 2.03 2.15 1pz8B1 PRO 129 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 1pz8B1 PRO 129 HD3 0.04 0.20 0.26 -0.04 3.65 4.12 1pz8B1 ILE 130 H 0.00 0.52 0.38 -0.55 8.25 8.60 1pz8B1 ILE 130 HA -0.01 0.11 0.78 -0.75 4.18 4.31 1pz8B1 ILE 130 HB -0.00 -0.08 0.12 -0.04 1.89 1.88 1pz8B1 ILE 130 HG12 0.02 0.03 0.07 -0.04 1.49 1.57 1pz8B1 ILE 130 HG13 0.01 0.03 -0.14 -0.04 1.21 1.07 1pz8B1 ILE 130 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.77 1pz8B1 ILE 130 HD13 -0.00 0.01 0.03 -0.04 0.88 0.88 1pz8B1 THR 131 H -0.02 0.21 0.23 -0.55 8.28 8.15 1pz8B1 THR 131 HA -0.05 0.31 1.10 -0.75 4.39 4.99 1pz8B1 THR 131 HB -0.03 -0.00 0.09 -0.04 4.32 4.34 1pz8B1 THR 131 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.98 1pz8B1 GLY 132 H -0.02 0.48 0.36 -0.55 8.43 8.69 1pz8B1 GLY 132 HA2 -0.02 0.05 0.51 -0.51 4.01 4.05 1pz8B1 GLY 132 HA3 -0.03 0.07 0.29 -0.51 4.01 3.83 1pz8B1 SER 133 H -0.03 0.26 0.21 -0.55 8.46 8.35 1pz8B1 SER 133 HA 0.05 0.31 0.90 -0.75 4.49 4.99 1pz8B1 SER 133 HB2 -0.00 -0.06 -0.02 -0.04 3.95 3.83 1pz8B1 SER 133 HB3 0.02 0.09 -0.02 -0.04 3.93 3.98 1pz8B1 SER 134 H 0.07 0.39 0.25 -0.55 8.46 8.62 1pz8B1 SER 134 HA -0.11 0.13 0.67 -0.75 4.49 4.43 1pz8B1 SER 134 HB2 -0.05 0.11 0.06 -0.04 3.95 4.03 1pz8B1 SER 134 HB3 -0.16 -0.06 0.07 -0.04 3.93 3.74 1pz8B1 PRO 135 HA -0.02 -0.06 0.34 -0.51 4.44 4.19 1pz8B1 PRO 135 HB2 -0.03 0.12 0.09 -0.04 2.28 2.43 1pz8B1 PRO 135 HB3 -0.02 -0.04 0.15 -0.04 2.02 2.06 1pz8B1 PRO 135 HG2 -0.04 0.14 0.12 -0.04 2.03 2.20 1pz8B1 PRO 135 HG3 -0.04 -0.03 0.12 -0.04 2.03 2.04 1pz8B1 PRO 135 HD2 -0.06 0.20 0.05 -0.04 3.68 3.83 1pz8B1 PRO 135 HD3 -0.08 0.11 0.14 -0.04 3.65 3.78 1pz8B1 LEU 136 H -0.01 0.04 0.18 -0.55 8.37 8.03 1pz8B1 LEU 136 HA -0.00 0.01 0.45 -0.75 4.35 4.06 1pz8B1 LEU 136 HB2 -0.00 0.01 0.15 -0.04 1.64 1.75 1pz8B1 LEU 136 HB3 -0.01 -0.00 0.13 -0.04 1.64 1.73 1pz8B1 LEU 136 HG -0.00 0.03 -0.14 -0.04 1.64 1.49 1pz8B1 LEU 136 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1pz8B1 LEU 136 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1pz8B1 GLY 137 H 0.00 0.08 0.08 -0.55 8.43 8.04 1pz8B1 GLY 137 HA2 -0.00 -0.03 0.30 -0.51 4.01 3.77 1pz8B1 GLY 137 HA3 -0.00 0.25 0.85 -0.51 4.01 4.60 1pz8B1 ALA 138 H 0.00 0.42 -0.01 -0.55 8.40 8.26 1pz8B1 ALA 138 HA 0.00 0.09 0.75 -0.75 4.34 4.42 1pz8B1 ALA 138 HB3 -0.00 0.03 -0.23 -0.04 1.41 1.16 1pz8B1 THR 139 H 0.00 0.10 0.13 -0.55 8.28 7.96 1pz8B1 THR 139 HA 0.01 0.25 0.69 -0.75 4.39 4.57 1pz8B1 THR 139 HB -0.00 -0.06 0.14 -0.04 4.32 4.35 1pz8B1 THR 139 HG23 0.00 0.00 -0.19 -0.04 1.22 1.00 1pz8B1 GLN 140 H -0.00 0.05 0.10 -0.55 8.47 8.07 1pz8B1 GLN 140 HA -0.01 0.50 1.12 -0.75 4.36 5.22 1pz8B1 GLN 140 HB2 0.00 -0.03 -0.14 -0.04 2.15 1.94 1pz8B1 GLN 140 HB3 -0.00 -0.03 -0.14 -0.04 2.02 1.81 1pz8B1 GLN 140 HG2 0.00 -0.05 0.15 -0.04 2.40 2.46 1pz8B1 GLN 140 HG3 0.01 0.02 -0.09 -0.04 2.39 2.29 1pz8B1 GLN 140 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1pz8B1 GLN 140 HE22 0.00 -0.04 0.07 -0.04 7.69 7.68 1pz8B1 LEU 141 H -0.01 0.52 0.17 -0.55 8.37 8.50 1pz8B1 LEU 141 HA -0.00 0.15 0.88 -0.75 4.35 4.62 1pz8B1 LEU 141 HB2 -0.04 0.07 -0.08 -0.04 1.64 1.54 1pz8B1 LEU 141 HB3 -0.00 -0.08 0.10 -0.04 1.64 1.62 1pz8B1 LEU 141 HG -0.01 0.01 -0.17 -0.04 1.64 1.43 1pz8B1 LEU 141 HD13 -0.00 -0.00 -0.23 -0.04 0.93 0.65 1pz8B1 LEU 141 HD23 0.06 0.02 -0.50 -0.04 0.89 0.43 1pz8B1 ASP 142 H 0.03 0.22 0.06 -0.55 8.40 8.16 1pz8B1 ASP 142 HA 0.03 0.74 0.87 -0.75 4.63 5.51 1pz8B1 ASP 142 HB2 0.04 -0.08 0.23 -0.04 2.71 2.85 1pz8B1 ASP 142 HB3 0.04 0.02 0.05 -0.04 2.70 2.77 1pz8B1 THR 143 H 0.04 0.45 0.21 -0.55 8.28 8.43 1pz8B1 THR 143 HA 0.11 0.12 0.94 -0.75 4.39 4.80 1pz8B1 THR 143 HB 0.11 0.09 -0.12 -0.04 4.32 4.35 1pz8B1 THR 143 HG23 0.04 0.05 -0.05 -0.04 1.22 1.22 1pz8B1 ASP 144 H 0.10 0.08 0.16 -0.55 8.40 8.18 1pz8B1 ASP 144 HA 0.05 0.34 1.16 -0.75 4.63 5.43 1pz8B1 ASP 144 HB2 0.09 0.16 0.27 -0.04 2.71 3.19 1pz8B1 ASP 144 HB3 0.09 -0.01 0.07 -0.04 2.70 2.81 1pz8B1 GLY 145 H -0.00 0.05 -0.08 -0.55 8.43 7.85 1pz8B1 GLY 145 HA2 -0.15 0.01 0.35 -0.51 4.01 3.71 1pz8B1 GLY 145 HA3 -0.44 0.15 0.81 -0.51 4.01 4.02 1pz8B1 ALA 146 H -0.02 -0.10 -0.21 -0.55 8.40 7.52 1pz8B1 ALA 146 HA -0.29 0.25 0.55 -0.75 4.34 4.08 1pz8B1 ALA 146 HB3 -0.26 0.01 0.06 -0.04 1.41 1.18 1pz8B1 LEU 147 H -0.57 0.34 0.36 -0.55 8.37 7.95 1pz8B1 LEU 147 HA 0.12 0.17 0.88 -0.75 4.35 4.77 1pz8B1 LEU 147 HB2 0.05 0.04 -0.11 -0.04 1.64 1.58 1pz8B1 LEU 147 HB3 -0.00 0.06 -0.03 -0.04 1.64 1.63 1pz8B1 LEU 147 HG 0.12 -0.02 -0.42 -0.04 1.64 1.29 1pz8B1 LEU 147 HD13 0.13 0.01 -0.12 -0.04 0.93 0.90 1pz8B1 LEU 147 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 1pz8B1 TRP 148 H 0.51 0.74 0.41 -0.55 7.97 9.08 1pz8B1 TRP 148 HA 0.25 0.34 1.28 -0.75 4.62 5.73 1pz8B1 TRP 148 HB2 0.21 -0.05 0.16 -0.04 3.23 3.51 1pz8B1 TRP 148 HB3 0.18 0.26 -0.00 -0.04 3.23 3.62 1pz8B1 TRP 148 HD1 0.40 0.09 -0.13 -0.04 7.22 7.54 1pz8B1 TRP 148 HE1 0.20 -0.00 -0.03 -0.04 10.20 10.33 1pz8B1 TRP 148 HE3 0.33 0.14 -0.08 -0.04 7.59 7.93 1pz8B1 TRP 148 HZ2 0.07 0.00 -0.00 -0.04 7.44 7.48 1pz8B1 TRP 148 HZ3 0.24 0.65 -0.01 -0.04 7.13 7.98 1pz8B1 TRP 148 HH2 0.10 0.07 -0.08 -0.04 7.19 7.24 1pz8B1 LEU 149 H 0.43 0.51 0.39 -0.55 8.37 9.16 1pz8B1 LEU 149 HA 0.13 0.30 1.05 -0.75 4.35 5.08 1pz8B1 LEU 149 HB2 0.39 -0.00 -0.01 -0.04 1.64 1.97 1pz8B1 LEU 149 HB3 0.43 -0.06 0.09 -0.04 1.64 2.06 1pz8B1 LEU 149 HG -0.00 0.06 0.01 -0.04 1.64 1.66 1pz8B1 LEU 149 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 1pz8B1 LEU 149 HD23 0.24 -0.01 -0.08 -0.04 0.89 0.99 1pz8B1 GLY 150 H -0.10 0.71 0.28 -0.55 8.43 8.77 1pz8B1 GLY 150 HA2 -0.24 0.01 0.48 -0.51 4.01 3.76 1pz8B1 GLY 150 HA3 -0.03 0.08 0.52 -0.51 4.01 4.07 1pz8B1 GLY 151 H 0.18 0.21 -0.43 -0.55 8.43 7.85 1pz8B1 GLY 151 HA2 -0.02 0.04 0.18 -0.51 4.01 3.69 1pz8B1 GLY 151 HA3 0.02 0.13 0.40 -0.51 4.01 4.05 1pz8B1 MET 152 H -0.33 0.23 -0.03 -0.55 8.47 7.80 1pz8B1 MET 152 HA -0.61 0.20 1.04 -0.75 4.52 4.40 1pz8B1 MET 152 HB2 -0.51 -0.01 -0.28 -0.04 2.15 1.31 1pz8B1 MET 152 HB3 -0.55 0.03 -0.34 -0.04 2.03 1.13 1pz8B1 MET 152 HG2 -1.05 0.06 -0.17 -0.04 2.63 1.43 1pz8B1 MET 152 HG3 -0.97 -0.10 -0.19 -0.04 2.56 1.26 1pz8B1 MET 152 HE3 -0.21 -0.04 -0.38 -0.04 2.10 1.43 1pz8B1 GLU 153 H -0.99 0.11 0.04 -0.55 8.60 7.21 1pz8B1 GLU 153 HA -0.40 0.13 0.51 -0.75 4.29 3.78 1pz8B1 GLU 153 HB2 0.33 0.01 0.06 -0.04 2.09 2.44 1pz8B1 GLU 153 HB3 -0.27 -0.09 0.18 -0.04 1.99 1.77 1pz8B1 GLU 153 HG2 -0.02 0.02 -0.14 -0.04 2.34 2.16 1pz8B1 GLU 153 HG3 0.20 0.03 0.00 -0.04 2.34 2.53 1pz8B1 ARG 154 H -0.56 0.13 0.09 -0.55 8.46 7.57 1pz8B1 ARG 154 HA -0.26 0.20 0.87 -0.75 4.34 4.39 1pz8B1 ARG 154 HB2 -0.22 0.09 -0.10 -0.04 1.90 1.64 1pz8B1 ARG 154 HB3 -0.15 0.01 -0.00 -0.04 1.80 1.62 1pz8B1 ARG 154 HG2 -0.06 0.03 -0.04 -0.04 1.67 1.55 1pz8B1 ARG 154 HG3 -0.12 -0.06 -0.12 -0.04 1.67 1.33 1pz8B1 ARG 154 HD2 -0.58 -0.14 0.16 -0.04 3.22 2.62 1pz8B1 ARG 154 HD3 -0.25 0.07 0.03 -0.04 3.22 3.03 1pz8B1 LEU 155 H -0.27 0.20 -0.05 -0.55 8.37 7.70 1pz8B1 LEU 155 HA -0.36 0.13 0.29 -0.75 4.35 3.66 1pz8B1 LEU 155 HB2 -0.53 -0.01 -0.44 -0.04 1.64 0.61 1pz8B1 LEU 155 HB3 -0.46 -0.13 -0.11 -0.04 1.64 0.90 1pz8B1 LEU 155 HG -1.06 0.26 0.10 -0.04 1.64 0.89 1pz8B1 LEU 155 HD13 -1.36 -0.02 -0.16 -0.04 0.93 -0.65 1pz8B1 LEU 155 HD23 -0.93 -0.01 -0.12 -0.04 0.89 -0.22 1pz8B1 SER 156 H -0.13 0.25 -0.05 -0.55 8.46 7.98 1pz8B1 SER 156 HA -0.18 0.11 0.51 -0.75 4.49 4.18 1pz8B1 SER 156 HB2 0.30 0.05 0.11 -0.04 3.95 4.37 1pz8B1 SER 156 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 1pz8B1 VAL 157 H -0.22 0.59 -0.59 -0.55 8.24 7.47 1pz8B1 VAL 157 HA 0.04 0.16 0.70 -0.75 4.13 4.28 1pz8B1 VAL 157 HB -0.20 0.13 -0.22 -0.04 2.12 1.79 1pz8B1 VAL 157 HG13 -0.00 0.00 -0.27 -0.04 0.97 0.66 1pz8B1 VAL 157 HG23 -0.23 -0.01 -0.31 -0.04 0.95 0.37 1pz8B1 ALA 158 H -0.31 0.17 -0.03 -0.55 8.40 7.69 1pz8B1 ALA 158 HA -0.08 0.11 0.30 -0.75 4.34 3.92 1pz8B1 ALA 158 HB3 -0.22 0.03 0.14 -0.04 1.41 1.32 1pz8B1 HIS 159 H 0.14 0.26 -0.65 -0.55 8.41 7.61 1pz8B1 HIS 159 HA -0.02 0.06 0.35 -0.75 4.63 4.26 1pz8B1 HIS 159 HB2 -0.02 -0.01 -0.00 -0.04 3.26 3.19 1pz8B1 HIS 159 HB3 -0.02 0.24 -0.02 -0.04 3.20 3.35 1pz8B1 HIS 159 HD2 -0.04 -0.16 -0.42 -0.04 6.97 6.30 1pz8B1 HIS 159 HE1 -0.04 -0.02 -0.09 -0.04 7.75 7.55 1pz8B1 LYS 160 H 0.26 0.01 -0.00 -0.55 8.42 8.14 1pz8B1 LYS 160 HA -0.01 0.24 0.96 -0.75 4.32 4.76 1pz8B1 LYS 160 HB2 -0.04 -0.00 0.11 -0.04 1.87 1.90 1pz8B1 LYS 160 HB3 -0.09 -0.00 -0.09 -0.04 1.79 1.57 1pz8B1 LYS 160 HG2 0.11 0.01 0.11 -0.04 1.46 1.65 1pz8B1 LYS 160 HG3 0.03 -0.01 -0.31 -0.04 1.46 1.12 1pz8B1 LYS 160 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1pz8B1 LYS 160 HD3 0.04 0.06 -0.01 -0.04 1.68 1.73 1pz8B1 LYS 160 HE2 0.03 -0.06 -0.19 -0.04 2.99 2.73 1pz8B1 LYS 160 HE3 0.07 -0.03 -0.12 -0.04 2.99 2.88 1pz8B1 LEU 161 H 0.06 0.27 0.16 -0.55 8.37 8.31 1pz8B1 LEU 161 HA -0.02 0.19 0.73 -0.75 4.35 4.50 1pz8B1 LEU 161 HB2 -0.03 -0.01 -0.05 -0.04 1.64 1.51 1pz8B1 LEU 161 HB3 -0.18 0.01 -0.00 -0.04 1.64 1.42 1pz8B1 LEU 161 HG -0.04 -0.03 -0.43 -0.04 1.64 1.10 1pz8B1 LEU 161 HD13 -0.26 -0.02 -0.15 -0.04 0.93 0.46 1pz8B1 LEU 161 HD23 -0.12 0.03 -0.01 -0.04 0.89 0.75 1pz8B1 PRO 162 HA 0.08 0.07 0.43 -0.51 4.44 4.51 1pz8B1 PRO 162 HB2 0.30 -0.08 -0.02 -0.04 2.28 2.43 1pz8B1 PRO 162 HB3 0.12 0.03 0.06 -0.04 2.02 2.19 1pz8B1 PRO 162 HG2 0.15 0.07 0.00 -0.04 2.03 2.21 1pz8B1 PRO 162 HG3 0.07 0.09 0.02 -0.04 2.03 2.17 1pz8B1 PRO 162 HD2 -0.04 0.08 0.10 -0.04 3.68 3.78 1pz8B1 PRO 162 HD3 -0.01 0.21 0.13 -0.04 3.65 3.94 1pz8B1 LYS 163 H 0.06 0.17 0.12 -0.55 8.42 8.21 1pz8B1 LYS 163 HA 0.04 0.13 0.23 -0.75 4.32 3.96 1pz8B1 LYS 163 HB2 0.03 -0.05 0.08 -0.04 1.87 1.89 1pz8B1 LYS 163 HB3 0.01 0.04 -0.12 -0.04 1.79 1.68 1pz8B1 LYS 163 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1pz8B1 LYS 163 HG3 0.01 0.02 -0.01 -0.04 1.46 1.45 1pz8B1 LYS 163 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1pz8B1 LYS 163 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1pz8B1 LYS 163 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1pz8B1 LYS 163 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1pz8B1 ALA 164 H 0.06 0.03 -0.42 -0.55 8.40 7.53 1pz8B1 ALA 164 HA -0.04 0.02 0.27 -0.75 4.34 3.84 1pz8B1 ALA 164 HB3 -0.12 0.01 -0.03 -0.04 1.41 1.23 1pz8B1 TYR 165 H 0.31 0.50 -0.37 -0.55 8.29 8.18 1pz8B1 TYR 165 HA 0.03 0.04 0.22 -0.75 4.56 4.08 1pz8B1 TYR 165 HB2 0.01 0.11 -0.14 -0.04 3.06 3.00 1pz8B1 TYR 165 HB3 0.03 -0.03 -0.06 -0.04 2.98 2.88 1pz8B1 TYR 165 HD2 0.21 0.10 -0.13 -0.04 7.15 7.29 1pz8B1 TYR 165 HE2 0.06 -0.01 -0.19 -0.04 6.85 6.67 1pz8B1 SER 166 H 0.02 0.56 -0.59 -0.55 8.46 7.91 1pz8B1 SER 166 HA -0.11 0.12 0.67 -0.75 4.49 4.41 1pz8B1 SER 166 HB2 -0.03 0.09 -0.04 -0.04 3.95 3.93 1pz8B1 SER 166 HB3 -0.08 -0.01 0.12 -0.04 3.93 3.92 1pz8B1 THR 167 H -0.04 0.42 -0.22 -0.55 8.28 7.90 1pz8B1 THR 167 HA -0.03 0.13 0.87 -0.75 4.39 4.60 1pz8B1 THR 167 HB -0.03 -0.04 0.03 -0.04 4.32 4.25 1pz8B1 THR 167 HG23 -0.02 0.03 -0.16 -0.04 1.22 1.03 1pz8B1 GLY 168 H -0.01 0.19 0.18 -0.55 8.43 8.24 1pz8B1 GLY 168 HA2 0.05 0.15 0.61 -0.51 4.01 4.30 1pz8B1 GLY 168 HA3 0.05 0.16 0.37 -0.51 4.01 4.08 1pz8B1 PHE 169 H 0.17 0.70 0.38 -0.55 8.34 9.03 1pz8B1 PHE 169 HA -0.05 -0.05 0.39 -0.75 4.62 4.15 1pz8B1 PHE 169 HB2 -0.14 0.31 0.06 -0.04 3.15 3.34 1pz8B1 PHE 169 HB3 -0.24 -0.02 0.22 -0.04 3.06 2.97 1pz8B1 PHE 169 HD2 -0.32 -0.02 -0.21 -0.04 7.28 6.70 1pz8B1 PHE 169 HE2 -0.06 -0.01 -0.39 -0.04 7.38 6.88 1pz8B1 PHE 169 HZ -0.07 -0.01 -0.22 -0.04 7.32 6.97 1pz8B1 ILE 170 H -0.68 0.13 0.10 -0.55 8.25 7.24 1pz8B1 ILE 170 HA -0.25 0.33 0.80 -0.75 4.18 4.31 1pz8B1 ILE 170 HB -0.23 -0.12 0.19 -0.04 1.89 1.69 1pz8B1 ILE 170 HG12 -0.07 -0.02 -0.59 -0.04 1.49 0.78 1pz8B1 ILE 170 HG13 -0.10 0.17 -0.28 -0.04 1.21 0.96 1pz8B1 ILE 170 HG23 -0.13 -0.01 -0.03 -0.04 0.93 0.73 1pz8B1 ILE 170 HD13 -0.06 -0.02 -0.01 -0.04 0.88 0.75 1pz8B1 GLY 171 H -0.27 0.48 0.32 -0.55 8.43 8.41 1pz8B1 GLY 171 HA2 -0.20 -0.00 0.45 -0.51 4.01 3.75 1pz8B1 GLY 171 HA3 -0.38 0.10 0.68 -0.51 4.01 3.89 1pz8B1 CYS 172 H -0.03 0.67 0.43 -0.55 8.50 9.02 1pz8B1 CYS 172 HA 0.35 0.39 1.16 -0.75 4.58 5.73 1pz8B1 CYS 172 HB2 -0.48 -0.07 0.05 -0.04 2.97 2.43 1pz8B1 CYS 172 HB3 0.39 -0.01 -0.05 -0.04 2.97 3.25 1pz8B1 ILE 173 H 0.48 0.64 0.40 -0.55 8.25 9.22 1pz8B1 ILE 173 HA 0.45 0.29 1.05 -0.75 4.18 5.21 1pz8B1 ILE 173 HB 0.41 -0.02 0.07 -0.04 1.89 2.32 1pz8B1 ILE 173 HG12 -0.04 0.05 -0.10 -0.04 1.49 1.36 1pz8B1 ILE 173 HG13 0.26 -0.07 -0.58 -0.04 1.21 0.78 1pz8B1 ILE 173 HG23 0.12 -0.00 -0.12 -0.04 0.93 0.88 1pz8B1 ILE 173 HD13 -0.50 -0.00 -0.10 -0.04 0.88 0.24 1pz8B1 ARG 174 H 0.29 0.55 0.32 -0.55 8.46 9.07 1pz8B1 ARG 174 HA 0.10 0.19 0.83 -0.75 4.34 4.71 1pz8B1 ARG 174 HB2 -0.13 -0.03 -0.07 -0.04 1.90 1.64 1pz8B1 ARG 174 HB3 -0.14 -0.02 -0.30 -0.04 1.80 1.30 1pz8B1 ARG 174 HG2 -0.37 -0.01 -0.09 -0.04 1.67 1.17 1pz8B1 ARG 174 HG3 -0.24 0.02 -0.32 -0.04 1.67 1.10 1pz8B1 ARG 174 HD2 -0.58 -0.01 -0.15 -0.04 3.22 2.44 1pz8B1 ARG 174 HD3 -1.84 -0.00 -0.18 -0.04 3.22 1.17 1pz8B1 ASP 175 H -0.00 0.18 0.18 -0.55 8.40 8.20 1pz8B1 ASP 175 HA -0.02 0.05 0.38 -0.75 4.63 4.29 1pz8B1 ASP 175 HB2 0.00 0.08 -0.09 -0.04 2.71 2.66 1pz8B1 ASP 175 HB3 0.00 0.03 0.12 -0.04 2.70 2.81 1pz8B1 VAL 176 H -0.00 0.06 0.04 -0.55 8.24 7.79 1pz8B1 VAL 176 HA 0.03 0.30 0.89 -0.75 4.13 4.58 1pz8B1 VAL 176 HB -0.05 -0.04 0.11 -0.04 2.12 2.10 1pz8B1 VAL 176 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 1pz8B1 VAL 176 HG23 0.04 -0.02 -0.12 -0.04 0.95 0.81 1pz8B1 ILE 177 H 0.04 0.91 0.46 -0.55 8.25 9.11 1pz8B1 ILE 177 HA -0.03 0.19 1.02 -0.75 4.18 4.61 1pz8B1 ILE 177 HB 0.03 -0.09 0.06 -0.04 1.89 1.84 1pz8B1 ILE 177 HG12 0.03 0.20 -0.19 -0.04 1.49 1.50 1pz8B1 ILE 177 HG13 0.02 -0.02 -0.14 -0.04 1.21 1.02 1pz8B1 ILE 177 HG23 -0.03 -0.04 -0.49 -0.04 0.93 0.33 1pz8B1 ILE 177 HD13 -0.03 0.04 -0.41 -0.04 0.88 0.44 1pz8B1 VAL 178 H -0.03 0.74 0.18 -0.55 8.24 8.57 1pz8B1 VAL 178 HA 0.01 0.23 1.05 -0.75 4.13 4.66 1pz8B1 VAL 178 HB -0.01 0.07 0.09 -0.04 2.12 2.22 1pz8B1 VAL 178 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.84 1pz8B1 VAL 178 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.82 1pz8B1 ASP 179 H -0.19 0.80 0.37 -0.55 8.40 8.84 1pz8B1 ASP 179 HA -0.15 -0.04 0.39 -0.75 4.63 4.08 1pz8B1 ASP 179 HB2 -0.09 0.17 0.01 -0.04 2.71 2.76 1pz8B1 ASP 179 HB3 -0.11 -0.00 0.22 -0.04 2.70 2.76 1pz8B1 ARG 180 H -0.09 0.11 -0.32 -0.55 8.46 7.61 1pz8B1 ARG 180 HA -0.08 -0.01 0.16 -0.75 4.34 3.66 1pz8B1 ARG 180 HB2 -0.13 0.35 0.16 -0.04 1.90 2.24 1pz8B1 ARG 180 HB3 -0.10 -0.03 0.10 -0.04 1.80 1.73 1pz8B1 ARG 180 HG2 -0.16 -0.00 -0.07 -0.04 1.67 1.40 1pz8B1 ARG 180 HG3 -0.30 -0.11 -0.35 -0.04 1.67 0.87 1pz8B1 ARG 180 HD2 -0.24 -0.02 -0.08 -0.04 3.22 2.84 1pz8B1 ARG 180 HD3 -0.20 0.03 -0.11 -0.04 3.22 2.90 1pz8B1 GLN 181 H -0.07 0.49 -0.80 -0.55 8.47 7.55 1pz8B1 GLN 181 HA -0.05 0.08 0.82 -0.75 4.36 4.46 1pz8B1 GLN 181 HB2 -0.04 0.01 0.02 -0.04 2.15 2.09 1pz8B1 GLN 181 HB3 -0.04 0.17 0.10 -0.04 2.02 2.21 1pz8B1 GLN 181 HG2 -0.01 0.00 -0.05 -0.04 2.40 2.30 1pz8B1 GLN 181 HG3 -0.04 0.09 -0.32 -0.04 2.39 2.08 1pz8B1 GLN 181 HE21 0.02 -0.08 0.04 -0.04 6.97 6.91 1pz8B1 GLN 181 HE22 -0.01 0.25 0.04 -0.04 7.69 7.93 1pz8B1 GLU 182 H -0.07 0.13 0.12 -0.55 8.60 8.23 1pz8B1 GLU 182 HA -0.10 0.09 0.56 -0.75 4.29 4.08 1pz8B1 GLU 182 HB2 -0.09 -0.00 0.09 -0.04 2.09 2.05 1pz8B1 GLU 182 HB3 -0.22 -0.03 0.04 -0.04 1.99 1.75 1pz8B1 GLU 182 HG2 -0.21 0.11 -0.06 -0.04 2.34 2.14 1pz8B1 GLU 182 HG3 -0.09 -0.01 -0.02 -0.04 2.34 2.18 1pz8B1 LEU 183 H -0.14 0.64 0.37 -0.55 8.37 8.70 1pz8B1 LEU 183 HA -0.17 0.18 0.86 -0.75 4.35 4.48 1pz8B1 LEU 183 HB2 -0.15 0.02 -0.04 -0.04 1.64 1.43 1pz8B1 LEU 183 HB3 -0.17 -0.04 0.07 -0.04 1.64 1.46 1pz8B1 LEU 183 HG -0.41 -0.06 -0.37 -0.04 1.64 0.76 1pz8B1 LEU 183 HD13 -0.19 0.02 -0.05 -0.04 0.93 0.66 1pz8B1 LEU 183 HD23 -0.69 -0.01 -0.16 -0.04 0.89 -0.01 1pz8B1 HIS 184 H -0.01 0.26 0.05 -0.55 8.41 8.17 1pz8B1 HIS 184 HA 0.02 0.11 0.78 -0.75 4.63 4.79 1pz8B1 HIS 184 HB2 0.05 0.04 0.19 -0.04 3.26 3.50 1pz8B1 HIS 184 HB3 0.05 -0.10 0.10 -0.04 3.20 3.21 1pz8B1 HIS 184 HD2 0.02 -0.02 -0.02 -0.04 6.97 6.90 1pz8B1 HIS 184 HE1 0.01 0.03 -0.03 -0.04 7.75 7.72 1pz8B1 LEU 185 H 0.06 0.29 0.08 -0.55 8.37 8.25 1pz8B1 LEU 185 HA 0.17 0.07 0.20 -0.75 4.35 4.04 1pz8B1 LEU 185 HB2 0.12 -0.06 0.14 -0.04 1.64 1.81 1pz8B1 LEU 185 HB3 0.18 0.06 -0.04 -0.04 1.64 1.80 1pz8B1 LEU 185 HG 0.05 0.03 0.12 -0.04 1.64 1.80 1pz8B1 LEU 185 HD13 0.16 0.01 0.00 -0.04 0.93 1.06 1pz8B1 LEU 185 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.77 1pz8B1 VAL 186 H 0.14 0.04 -0.10 -0.55 8.24 7.77 1pz8B1 VAL 186 HA 0.07 0.14 0.54 -0.75 4.13 4.13 1pz8B1 VAL 186 HB 0.09 -0.08 0.12 -0.04 2.12 2.20 1pz8B1 VAL 186 HG13 0.04 0.03 -0.16 -0.04 0.97 0.84 1pz8B1 VAL 186 HG23 0.05 0.00 -0.02 -0.04 0.95 0.94 1pz8B1 GLU 187 H 0.11 -0.02 -0.04 -0.55 8.60 8.11 1pz8B1 GLU 187 HA 0.04 0.14 0.41 -0.75 4.29 4.12 1pz8B1 GLU 187 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 1pz8B1 GLU 187 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 1pz8B1 GLU 187 HG2 0.04 -0.11 0.06 -0.04 2.34 2.29 1pz8B1 GLU 187 HG3 -0.02 0.02 0.03 -0.04 2.34 2.34 1pz8B1 ASP 188 H 0.21 0.54 -0.10 -0.55 8.40 8.50 1pz8B1 ASP 188 HA 0.13 0.10 0.60 -0.75 4.63 4.70 1pz8B1 ASP 188 HB2 0.29 0.18 0.04 -0.04 2.71 3.17 1pz8B1 ASP 188 HB3 0.32 -0.02 0.06 -0.04 2.70 3.02 1pz8B1 ALA 189 H 0.15 0.17 -0.37 -0.55 8.40 7.81 1pz8B1 ALA 189 HA -0.71 0.11 0.52 -0.75 4.34 3.51 1pz8B1 ALA 189 HB3 -0.15 0.02 0.15 -0.04 1.41 1.39 1pz8B1 LEU 190 H -0.31 0.19 0.42 -0.55 8.37 8.12 1pz8B1 LEU 190 HA -0.07 0.27 0.97 -0.75 4.35 4.77 1pz8B1 LEU 190 HB2 -0.12 -0.09 0.05 -0.04 1.64 1.44 1pz8B1 LEU 190 HB3 -0.05 -0.03 0.01 -0.04 1.64 1.53 1pz8B1 LEU 190 HG -0.05 0.15 -0.03 -0.04 1.64 1.67 1pz8B1 LEU 190 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 1pz8B1 LEU 190 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.86 1pz8B1 ASN 191 H -0.18 -0.07 0.24 -0.55 8.53 7.98 1pz8B1 ASN 191 HA -0.05 0.17 0.50 -0.75 4.76 4.62 1pz8B1 ASN 191 HB2 -0.12 0.08 0.17 -0.04 2.88 2.97 1pz8B1 ASN 191 HB3 -0.06 -0.05 0.13 -0.04 2.79 2.77 1pz8B1 ASN 191 HD21 -0.56 0.71 0.37 -0.04 7.03 7.50 1pz8B1 ASN 191 HD22 -0.60 -0.03 0.04 -0.04 7.74 7.11 1pz8B1 ASN 192 H -0.08 0.14 -0.80 -0.55 8.53 7.23 1pz8B1 ASN 192 HA -0.06 0.05 0.27 -0.75 4.76 4.26 1pz8B1 ASN 192 HB2 -0.04 0.03 -0.00 -0.04 2.88 2.83 1pz8B1 ASN 192 HB3 -0.04 0.03 0.05 -0.04 2.79 2.78 1pz8B1 ASN 192 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 1pz8B1 ASN 192 HD22 -0.02 0.01 0.02 -0.04 7.74 7.70 1pz8B1 PRO 193 HA -0.09 0.19 0.75 -0.51 4.44 4.78 1pz8B1 PRO 193 HB2 -0.12 0.00 -0.03 -0.04 2.28 2.10 1pz8B1 PRO 193 HB3 -0.17 0.13 0.03 -0.04 2.02 1.96 1pz8B1 PRO 193 HG2 -0.09 0.01 -0.17 -0.04 2.03 1.74 1pz8B1 PRO 193 HG3 -0.12 -0.02 -0.05 -0.04 2.03 1.80 1pz8B1 PRO 193 HD2 -0.09 0.13 0.07 -0.04 3.68 3.75 1pz8B1 PRO 193 HD3 -0.14 -0.08 -0.19 -0.04 3.65 3.20 1pz8B1 THR 194 H -0.07 0.14 0.13 -0.55 8.28 7.93 1pz8B1 THR 194 HA -0.05 0.11 0.61 -0.75 4.39 4.30 1pz8B1 THR 194 HB -0.05 -0.04 0.19 -0.04 4.32 4.37 1pz8B1 THR 194 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.02 1pz8B1 ILE 195 H -0.08 0.20 0.14 -0.55 8.25 7.97 1pz8B1 ILE 195 HA -0.16 0.07 0.56 -0.75 4.18 3.89 1pz8B1 ILE 195 HB -0.10 -0.00 0.15 -0.04 1.89 1.89 1pz8B1 ILE 195 HG12 -0.07 0.14 -0.03 -0.04 1.49 1.49 1pz8B1 ILE 195 HG13 -0.06 -0.03 -0.00 -0.04 1.21 1.08 1pz8B1 ILE 195 HG23 -0.33 -0.02 -0.23 -0.04 0.93 0.31 1pz8B1 ILE 195 HD13 -0.08 0.01 -0.10 -0.04 0.88 0.66 1pz8B1 LEU 196 H -0.20 0.26 0.26 -0.55 8.37 8.14 1pz8B1 LEU 196 HA -0.10 0.15 0.86 -0.75 4.35 4.51 1pz8B1 LEU 196 HB2 -0.11 0.09 0.12 -0.04 1.64 1.70 1pz8B1 LEU 196 HB3 -0.05 0.00 -0.07 -0.04 1.64 1.49 1pz8B1 LEU 196 HG -0.03 0.02 -0.01 -0.04 1.64 1.58 1pz8B1 LEU 196 HD13 -0.07 0.03 -0.38 -0.04 0.93 0.47 1pz8B1 LEU 196 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 1pz8B1 HIS 197 H 0.04 0.17 0.14 -0.55 8.41 8.21 1pz8B1 HIS 197 HA 0.05 0.21 0.94 -0.75 4.63 5.08 1pz8B1 HIS 197 HB2 0.03 -0.03 0.13 -0.04 3.26 3.35 1pz8B1 HIS 197 HB3 0.05 0.11 0.06 -0.04 3.20 3.37 1pz8B1 HIS 197 HD2 0.01 0.01 -0.01 -0.04 6.97 6.94 1pz8B1 HIS 197 HE1 0.03 -0.05 -0.06 -0.04 7.75 7.63 1pz8B1 CYS 198 H 0.21 0.57 0.03 -0.55 8.50 8.77 1pz8B1 CYS 198 HA 0.12 0.08 0.10 -0.75 4.58 4.13 1pz8B1 CYS 198 HB2 0.29 -0.04 -0.33 -0.04 2.97 2.85 1pz8B1 CYS 198 HB3 0.31 0.02 -0.03 -0.04 2.97 3.23