============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 21 0.840 46.980 43.777 9.813 -99.200 -91.000 TYR 24 0.840 44.846 47.155 14.938 -99.200 -91.000 TRP 30 1.040 54.219 58.211 6.090 -99.200 -91.000 TRP6 30 1.020 53.741 60.396 6.875 -99.200 -91.000 HIS 32 0.900 49.039 55.119 12.747 -99.200 -91.000 PHE 45 1.000 58.063 49.842 19.700 -99.200 -91.000 HIS 47 0.900 57.288 46.095 9.545 -99.200 -91.000 TYR 51 0.840 60.411 50.013 8.660 -99.200 -91.000 HIS 59 0.900 59.499 48.637 5.336 -99.200 -91.000 TYR 64 0.840 61.678 42.222 0.476 -99.200 -91.000 TYR 66 0.840 57.737 37.315 -0.564 -99.200 -91.000 TRP 68 1.040 52.514 31.546 0.067 -99.200 -91.000 TRP6 68 1.020 52.530 31.849 2.410 -99.200 -91.000 TYR 103 0.840 42.384 43.754 12.829 -99.200 -91.000 TYR 107 0.840 42.888 49.083 19.992 -99.200 -91.000 TYR 110 0.840 42.124 60.767 13.656 -99.200 -91.000 PHE 111 1.000 37.081 58.828 15.107 -99.200 -91.000 PHE 113 1.000 43.780 54.232 18.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s8iA1 SER 1 HA -0.17 0.16 -0.20 -0.75 4.49 3.52 1s8iA1 SER 1 HB2 -0.10 0.17 -0.12 -0.04 3.95 3.86 1s8iA1 SER 1 HB3 -0.10 0.02 -0.84 -0.04 3.93 2.97 1s8iA1 LEU 2 H -0.14 0.59 0.23 -0.55 8.37 8.50 1s8iA1 LEU 2 HA -0.12 0.05 0.42 -0.75 4.35 3.94 1s8iA1 LEU 2 HB2 -0.06 0.02 0.11 -0.04 1.64 1.68 1s8iA1 LEU 2 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.59 1s8iA1 LEU 2 HG -0.10 0.12 0.21 -0.04 1.64 1.83 1s8iA1 LEU 2 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1s8iA1 LEU 2 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 1s8iA1 LEU 3 H -0.09 0.16 -0.28 -0.55 8.37 7.60 1s8iA1 LEU 3 HA -0.05 0.06 0.48 -0.75 4.35 4.08 1s8iA1 LEU 3 HB2 -0.09 0.01 0.03 -0.04 1.64 1.55 1s8iA1 LEU 3 HB3 -0.05 0.03 -0.00 -0.04 1.64 1.57 1s8iA1 LEU 3 HG -0.06 -0.00 0.04 -0.04 1.64 1.57 1s8iA1 LEU 3 HD13 -0.05 0.01 0.01 -0.04 0.93 0.87 1s8iA1 LEU 3 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 1s8iA1 GLU 4 H -0.18 0.29 -0.17 -0.55 8.60 7.99 1s8iA1 GLU 4 HA 0.05 0.04 0.46 -0.75 4.29 4.09 1s8iA1 GLU 4 HB2 -0.51 0.26 0.10 -0.04 2.09 1.90 1s8iA1 GLU 4 HB3 -0.23 -0.04 -0.06 -0.04 1.99 1.61 1s8iA1 GLU 4 HG2 -0.75 0.06 0.02 -0.04 2.34 1.63 1s8iA1 GLU 4 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.28 1s8iA1 LEU 5 H -0.08 0.54 -0.11 -0.55 8.37 8.17 1s8iA1 LEU 5 HA -0.04 0.02 0.36 -0.75 4.35 3.94 1s8iA1 LEU 5 HB2 0.03 0.09 0.04 -0.04 1.64 1.76 1s8iA1 LEU 5 HB3 -0.03 0.03 0.11 -0.04 1.64 1.70 1s8iA1 LEU 5 HG -0.02 -0.03 -0.26 -0.04 1.64 1.29 1s8iA1 LEU 5 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 1s8iA1 LEU 5 HD23 0.18 0.01 -0.07 -0.04 0.89 0.97 1s8iA1 GLY 6 H -0.04 0.66 -0.18 -0.55 8.43 8.32 1s8iA1 GLY 6 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.82 1s8iA1 GLY 6 HA3 -0.02 0.06 0.32 -0.51 4.01 3.85 1s8iA1 LYS 7 H -0.03 0.48 -0.24 -0.55 8.42 8.08 1s8iA1 LYS 7 HA -0.06 0.02 0.49 -0.75 4.32 4.01 1s8iA1 LYS 7 HB2 0.00 0.08 0.14 -0.04 1.87 2.05 1s8iA1 LYS 7 HB3 0.12 0.06 0.11 -0.04 1.79 2.04 1s8iA1 LYS 7 HG2 -0.05 -0.02 -0.11 -0.04 1.46 1.24 1s8iA1 LYS 7 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.38 1s8iA1 LYS 7 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.63 1s8iA1 LYS 7 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1s8iA1 LYS 7 HE2 -0.08 -0.00 -0.02 -0.04 2.99 2.84 1s8iA1 LYS 7 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1s8iA1 MET 8 H -0.07 0.69 -0.06 -0.55 8.47 8.49 1s8iA1 MET 8 HA -0.16 -0.02 0.39 -0.75 4.52 3.98 1s8iA1 MET 8 HB2 -0.13 0.14 0.11 -0.04 2.15 2.23 1s8iA1 MET 8 HB3 -0.13 -0.05 -0.07 -0.04 2.03 1.74 1s8iA1 MET 8 HG2 -0.41 -0.07 -0.05 -0.04 2.63 2.05 1s8iA1 MET 8 HG3 -0.46 0.18 -0.01 -0.04 2.56 2.22 1s8iA1 MET 8 HE3 -0.53 -0.00 -0.13 -0.04 2.10 1.39 1s8iA1 ILE 9 H -0.10 0.56 -0.23 -0.55 8.25 7.93 1s8iA1 ILE 9 HA -0.11 0.01 0.44 -0.75 4.18 3.76 1s8iA1 ILE 9 HB -0.04 0.07 0.13 -0.04 1.89 2.00 1s8iA1 ILE 9 HG12 -0.21 -0.02 -0.04 -0.04 1.49 1.17 1s8iA1 ILE 9 HG13 -0.13 0.10 0.01 -0.04 1.21 1.15 1s8iA1 ILE 9 HG23 0.04 0.01 -0.20 -0.04 0.93 0.75 1s8iA1 ILE 9 HD13 -0.12 -0.02 -0.12 -0.04 0.88 0.57 1s8iA1 LEU 10 H -0.09 0.47 -0.12 -0.55 8.37 8.08 1s8iA1 LEU 10 HA -0.07 0.08 0.41 -0.75 4.35 4.02 1s8iA1 LEU 10 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.61 1s8iA1 LEU 10 HB3 -0.13 0.09 0.17 -0.04 1.64 1.74 1s8iA1 LEU 10 HG -0.13 0.02 -0.29 -0.04 1.64 1.21 1s8iA1 LEU 10 HD13 -0.06 -0.05 -0.18 -0.04 0.93 0.60 1s8iA1 LEU 10 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.71 1s8iA1 GLN 11 H -0.30 0.60 -0.14 -0.55 8.47 8.08 1s8iA1 GLN 11 HA -0.52 0.00 0.31 -0.75 4.36 3.39 1s8iA1 GLN 11 HB2 -0.81 0.06 0.12 -0.04 2.15 1.48 1s8iA1 GLN 11 HB3 -2.75 -0.05 -0.06 -0.04 2.02 -0.87 1s8iA1 GLN 11 HG2 -1.23 -0.04 -0.01 -0.04 2.40 1.08 1s8iA1 GLN 11 HG3 -0.52 0.05 0.01 -0.04 2.39 1.89 1s8iA1 GLN 11 HE21 -0.04 -0.06 -0.06 -0.04 6.97 6.76 1s8iA1 GLN 11 HE22 -0.34 0.01 -0.03 -0.04 7.69 7.28 1s8iA1 GLU 12 H -0.22 0.47 -0.16 -0.55 8.60 8.14 1s8iA1 GLU 12 HA 0.08 0.11 0.46 -0.75 4.29 4.17 1s8iA1 GLU 12 HB2 -0.06 0.04 0.07 -0.04 2.09 2.10 1s8iA1 GLU 12 HB3 0.01 0.02 -0.10 -0.04 1.99 1.88 1s8iA1 GLU 12 HG2 0.06 -0.04 -0.07 -0.04 2.34 2.25 1s8iA1 GLU 12 HG3 0.06 -0.10 -0.19 -0.04 2.34 2.07 1s8iA1 THR 13 H -0.06 0.56 0.09 -0.55 8.28 8.32 1s8iA1 THR 13 HA -0.00 0.19 0.77 -0.75 4.39 4.59 1s8iA1 THR 13 HB 0.04 -0.02 0.03 -0.04 4.32 4.34 1s8iA1 THR 13 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.05 1s8iA1 GLY 14 H -0.06 0.45 -0.12 -0.55 8.43 8.16 1s8iA1 GLY 14 HA2 -0.05 0.11 0.33 -0.51 4.01 3.89 1s8iA1 GLY 14 HA3 -0.03 0.05 0.53 -0.51 4.01 4.06 1s8iA1 LYS 16 H -0.01 0.11 -0.34 -0.55 8.42 7.62 1s8iA1 LYS 16 HA -0.06 0.18 0.73 -0.75 4.32 4.41 1s8iA1 LYS 16 HB2 0.06 -0.03 -0.20 -0.04 1.87 1.66 1s8iA1 LYS 16 HB3 -0.16 -0.04 -0.10 -0.04 1.79 1.45 1s8iA1 LYS 16 HG2 -0.16 0.03 -0.18 -0.04 1.46 1.12 1s8iA1 LYS 16 HG3 -0.08 0.18 -0.23 -0.04 1.46 1.30 1s8iA1 LYS 16 HD2 -0.40 -0.02 -0.12 -0.04 1.69 1.11 1s8iA1 LYS 16 HD3 -0.60 -0.05 -0.09 -0.04 1.68 0.90 1s8iA1 LYS 16 HE2 -0.26 0.10 -0.03 -0.04 2.99 2.76 1s8iA1 LYS 16 HE3 -0.89 -0.03 -0.04 -0.04 2.99 1.99 1s8iA1 ASN 17 H -0.05 0.18 0.08 -0.55 8.53 8.19 1s8iA1 ASN 17 HA -0.01 0.10 0.65 -0.75 4.76 4.75 1s8iA1 ASN 17 HB2 -0.02 0.13 0.12 -0.04 2.88 3.07 1s8iA1 ASN 17 HB3 -0.03 -0.03 0.16 -0.04 2.79 2.86 1s8iA1 ASN 17 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 1s8iA1 ASN 17 HD22 -0.01 0.09 0.03 -0.04 7.74 7.80 1s8iA1 ALA 18 H 0.02 0.25 0.13 -0.55 8.40 8.26 1s8iA1 ALA 18 HA 0.23 0.11 0.19 -0.75 4.34 4.12 1s8iA1 ALA 18 HB3 0.05 0.04 0.05 -0.04 1.41 1.51 1s8iA1 ILE 19 H 0.04 0.07 -0.16 -0.55 8.25 7.65 1s8iA1 ILE 19 HA 0.07 0.13 0.34 -0.75 4.18 3.97 1s8iA1 ILE 19 HB 0.02 -0.05 0.07 -0.04 1.89 1.89 1s8iA1 ILE 19 HG12 0.04 0.06 -0.01 -0.04 1.49 1.54 1s8iA1 ILE 19 HG13 0.03 -0.09 0.00 -0.04 1.21 1.12 1s8iA1 ILE 19 HG23 0.04 0.03 -0.14 -0.04 0.93 0.82 1s8iA1 ILE 19 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 1s8iA1 THR 20 H 0.02 0.02 -0.20 -0.55 8.28 7.57 1s8iA1 THR 20 HA 0.04 0.16 0.37 -0.75 4.39 4.21 1s8iA1 THR 20 HB 0.02 0.07 0.04 -0.04 4.32 4.40 1s8iA1 THR 20 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 1s8iA1 SER 21 H -0.05 0.43 -0.20 -0.55 8.46 8.10 1s8iA1 SER 21 HA -0.03 0.16 0.66 -0.75 4.49 4.53 1s8iA1 SER 21 HB2 -0.38 0.15 -0.06 -0.04 3.95 3.62 1s8iA1 SER 21 HB3 -0.89 -0.01 -0.10 -0.04 3.93 2.89 1s8iA1 TYR 22 H 0.06 0.37 -0.19 -0.55 8.29 7.98 1s8iA1 TYR 22 HA 0.12 0.16 0.75 -0.75 4.56 4.84 1s8iA1 TYR 22 HB2 0.01 0.08 -0.02 -0.04 3.06 3.09 1s8iA1 TYR 22 HB3 0.01 -0.05 0.06 -0.04 2.98 2.95 1s8iA1 TYR 22 HD2 -0.09 -0.03 -0.14 -0.04 7.15 6.84 1s8iA1 TYR 22 HE2 -0.07 -0.03 -0.15 -0.04 6.85 6.55 1s8iA1 GLY 23 H 0.12 0.30 -0.12 -0.55 8.43 8.19 1s8iA1 GLY 23 HA2 0.11 -0.02 0.54 -0.51 4.01 4.13 1s8iA1 GLY 23 HA3 0.10 0.07 0.37 -0.51 4.01 4.05 1s8iA1 SER 24 H 0.14 0.09 -0.42 -0.55 8.46 7.73 1s8iA1 SER 24 HA -0.15 0.30 0.39 -0.75 4.49 4.29 1s8iA1 SER 24 HB2 0.20 0.02 -0.04 -0.04 3.95 4.09 1s8iA1 SER 24 HB3 0.19 -0.02 0.11 -0.04 3.93 4.17 1s8iA1 TYR 25 H 0.10 0.58 -0.03 -0.55 8.29 8.39 1s8iA1 TYR 25 HA 0.13 0.32 0.75 -0.75 4.56 5.00 1s8iA1 TYR 25 HB2 0.11 0.13 -0.18 -0.04 3.06 3.07 1s8iA1 TYR 25 HB3 0.14 -0.09 0.04 -0.04 2.98 3.03 1s8iA1 TYR 25 HD2 -0.07 0.04 -0.24 -0.04 7.15 6.84 1s8iA1 TYR 25 HE2 -0.72 -0.13 -0.10 -0.04 6.85 5.85 1s8iA1 GLY 26 H -0.18 0.69 0.19 -0.55 8.43 8.58 1s8iA1 GLY 26 HA2 -0.66 0.07 0.31 -0.51 4.01 3.22 1s8iA1 GLY 26 HA3 -0.18 -0.20 0.39 -0.51 4.01 3.51 1s8iA1 CYS 27 H 0.01 -0.04 0.10 -0.55 8.50 8.01 1s8iA1 CYS 27 HA 0.25 0.24 0.47 -0.75 4.58 4.78 1s8iA1 CYS 27 HB2 0.01 -0.01 -0.36 -0.04 2.97 2.58 1s8iA1 CYS 27 HB3 0.05 0.03 -0.33 -0.04 2.97 2.68 1s8iA1 ASN 28 H 0.19 -0.05 -0.13 -0.55 8.53 7.98 1s8iA1 ASN 28 HA 0.19 0.42 0.72 -0.75 4.76 5.34 1s8iA1 ASN 28 HB2 0.14 -0.02 -0.04 -0.04 2.88 2.92 1s8iA1 ASN 28 HB3 0.19 -0.01 -0.25 -0.04 2.79 2.68 1s8iA1 ASN 28 HD21 -0.10 0.46 -0.26 -0.04 7.03 7.09 1s8iA1 ASN 28 HD22 0.03 -0.27 -0.28 -0.04 7.74 7.18 1s8iA1 CYS 29 H 0.17 0.24 0.07 -0.55 8.50 8.43 1s8iA1 CYS 29 HA 0.10 0.03 0.67 -0.75 4.58 4.63 1s8iA1 CYS 29 HB2 0.22 -0.09 0.21 -0.04 2.97 3.27 1s8iA1 CYS 29 HB3 0.16 0.23 0.06 -0.04 2.97 3.38 1s8iA1 GLY 30 H 0.08 0.11 0.12 -0.55 8.43 8.19 1s8iA1 GLY 30 HA2 0.09 -0.07 0.34 -0.51 4.01 3.86 1s8iA1 GLY 30 HA3 -0.23 0.37 0.69 -0.51 4.01 4.33 1s8iA1 TRP 31 H 0.37 0.14 0.16 -0.55 7.97 8.09 1s8iA1 TRP 31 HA 0.13 -0.03 0.40 -0.75 4.62 4.37 1s8iA1 TRP 31 HB2 0.09 -0.03 0.17 -0.04 3.23 3.41 1s8iA1 TRP 31 HB3 0.10 0.04 0.14 -0.04 3.23 3.47 1s8iA1 TRP 31 HD1 0.07 -0.04 0.03 -0.04 7.22 7.25 1s8iA1 TRP 31 HE1 0.05 -0.02 0.00 -0.04 10.20 10.19 1s8iA1 TRP 31 HE3 0.08 0.03 -0.31 -0.04 7.59 7.34 1s8iA1 TRP 31 HZ2 0.03 -0.02 -0.01 -0.04 7.44 7.40 1s8iA1 TRP 31 HZ3 0.02 0.02 -0.06 -0.04 7.13 7.06 1s8iA1 TRP 31 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.15 1s8iA1 GLY 32 H -0.46 0.10 0.16 -0.55 8.43 7.68 1s8iA1 GLY 32 HA2 -0.47 -0.03 0.31 -0.51 4.01 3.31 1s8iA1 GLY 32 HA3 -0.13 0.07 0.36 -0.51 4.01 3.79 1s8iA1 HIS 33 H 0.29 0.45 -0.57 -0.55 8.41 8.04 1s8iA1 HIS 33 HA 0.05 0.02 0.34 -0.75 4.63 4.28 1s8iA1 HIS 33 HB2 0.11 0.15 -0.45 -0.04 3.26 3.03 1s8iA1 HIS 33 HB3 0.11 -0.06 -0.94 -0.04 3.20 2.26 1s8iA1 HIS 33 HD2 0.17 0.20 -0.54 -0.04 6.97 6.75 1s8iA1 HIS 33 HE1 0.20 -0.08 -0.22 -0.04 7.75 7.60 1s8iA1 ARG 34 H 0.00 0.20 0.28 -0.55 8.46 8.39 1s8iA1 ARG 34 HA 0.06 0.12 0.66 -0.75 4.34 4.42 1s8iA1 ARG 34 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 1s8iA1 ARG 34 HB3 -0.00 -0.08 0.08 -0.04 1.80 1.76 1s8iA1 ARG 34 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.54 1s8iA1 ARG 34 HG3 0.02 0.19 -0.02 -0.04 1.67 1.82 1s8iA1 ARG 34 HD2 -0.05 0.08 -0.64 -0.04 3.22 2.56 1s8iA1 ARG 34 HD3 -0.06 -0.03 -0.09 -0.04 3.22 3.00 1s8iA1 GLY 35 H -0.04 0.12 0.11 -0.55 8.43 8.09 1s8iA1 GLY 35 HA2 -0.05 0.09 0.21 -0.51 4.01 3.74 1s8iA1 GLY 35 HA3 -0.01 0.14 0.67 -0.51 4.01 4.29 1s8iA1 GLN 36 H -0.08 0.37 -0.15 -0.55 8.47 8.07 1s8iA1 GLN 36 HA -0.26 -0.00 0.46 -0.75 4.36 3.81 1s8iA1 GLN 36 HB2 -0.10 0.22 -0.00 -0.04 2.15 2.22 1s8iA1 GLN 36 HB3 -0.07 -0.11 0.04 -0.04 2.02 1.84 1s8iA1 GLN 36 HG2 -0.10 0.16 -0.10 -0.04 2.40 2.32 1s8iA1 GLN 36 HG3 -0.14 -0.06 0.06 -0.04 2.39 2.21 1s8iA1 GLN 36 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.84 1s8iA1 GLN 36 HE22 -0.05 0.04 -0.05 -0.04 7.69 7.59 1s8iA1 PRO 37 HA -0.09 -0.08 0.39 -0.51 4.44 4.14 1s8iA1 PRO 37 HB2 -0.07 0.04 -0.04 -0.04 2.28 2.18 1s8iA1 PRO 37 HB3 -0.03 -0.10 -0.13 -0.04 2.02 1.72 1s8iA1 PRO 37 HG2 -0.07 0.03 0.05 -0.04 2.03 2.00 1s8iA1 PRO 37 HG3 -0.09 0.09 -0.01 -0.04 2.03 1.97 1s8iA1 PRO 37 HD2 -0.21 0.08 0.18 -0.04 3.68 3.69 1s8iA1 PRO 37 HD3 -0.47 0.18 0.24 -0.04 3.65 3.56 1s8iA1 LYS 38 H -0.24 -0.05 0.20 -0.55 8.42 7.79 1s8iA1 LYS 38 HA -0.20 0.23 0.63 -0.75 4.32 4.23 1s8iA1 LYS 38 HB2 -1.11 -0.12 0.08 -0.04 1.87 0.68 1s8iA1 LYS 38 HB3 -0.80 0.05 0.09 -0.04 1.79 1.10 1s8iA1 LYS 38 HG2 -0.33 -0.12 0.08 -0.04 1.46 1.04 1s8iA1 LYS 38 HG3 -0.85 0.01 0.01 -0.04 1.46 0.59 1s8iA1 LYS 38 HD2 -0.11 0.05 -0.10 -0.04 1.69 1.49 1s8iA1 LYS 38 HD3 0.04 0.19 0.02 -0.04 1.68 1.90 1s8iA1 LYS 38 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.90 1s8iA1 LYS 38 HE3 -0.07 -0.04 0.07 -0.04 2.99 2.91 1s8iA1 ASP 39 H -0.17 0.02 0.07 -0.55 8.40 7.78 1s8iA1 ASP 39 HA -0.04 0.24 0.42 -0.75 4.63 4.49 1s8iA1 ASP 39 HB2 0.04 0.01 0.21 -0.04 2.71 2.92 1s8iA1 ASP 39 HB3 -0.04 0.25 -0.12 -0.04 2.70 2.74 1s8iA1 ALA 40 H 0.03 0.27 0.14 -0.55 8.40 8.28 1s8iA1 ALA 40 HA 0.02 0.11 0.33 -0.75 4.34 4.04 1s8iA1 ALA 40 HB3 0.03 0.06 0.09 -0.04 1.41 1.54 1s8iA1 THR 41 H 0.05 0.13 -0.10 -0.55 8.28 7.82 1s8iA1 THR 41 HA -0.01 0.16 0.38 -0.75 4.39 4.17 1s8iA1 THR 41 HB 0.01 -0.11 0.03 -0.04 4.32 4.21 1s8iA1 THR 41 HG23 -0.30 0.02 -0.15 -0.04 1.22 0.75 1s8iA1 ASP 42 H 0.08 0.03 -0.31 -0.55 8.40 7.66 1s8iA1 ASP 42 HA 0.12 0.11 0.37 -0.75 4.63 4.48 1s8iA1 ASP 42 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 1s8iA1 ASP 42 HB3 -0.05 0.01 0.15 -0.04 2.70 2.77 1s8iA1 ARG 43 H 0.02 0.43 -0.22 -0.55 8.46 8.14 1s8iA1 ARG 43 HA 0.12 0.02 0.41 -0.75 4.34 4.13 1s8iA1 ARG 43 HB2 0.02 0.03 0.07 -0.04 1.90 1.98 1s8iA1 ARG 43 HB3 0.04 0.14 0.11 -0.04 1.80 2.04 1s8iA1 ARG 43 HG2 0.08 0.00 -0.13 -0.04 1.67 1.58 1s8iA1 ARG 43 HG3 0.14 -0.03 0.05 -0.04 1.67 1.79 1s8iA1 ARG 43 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 1s8iA1 ARG 43 HD3 0.06 0.01 -0.03 -0.04 3.22 3.21 1s8iA1 CYS 44 H 0.02 0.55 -0.16 -0.55 8.50 8.37 1s8iA1 CYS 44 HA 0.01 -0.00 0.44 -0.75 4.58 4.27 1s8iA1 CYS 44 HB2 -0.05 0.26 0.12 -0.04 2.97 3.26 1s8iA1 CYS 44 HB3 -0.07 -0.05 -0.02 -0.04 2.97 2.79 1s8iA1 CYS 45 H 0.05 0.34 -0.31 -0.55 8.50 8.03 1s8iA1 CYS 45 HA 0.09 0.00 0.41 -0.75 4.58 4.33 1s8iA1 CYS 45 HB2 0.11 0.04 -0.05 -0.04 2.97 3.02 1s8iA1 CYS 45 HB3 0.13 0.15 -0.31 -0.04 2.97 2.89 1s8iA1 PHE 46 H 0.20 0.45 -0.10 -0.55 8.34 8.33 1s8iA1 PHE 46 HA -0.01 0.09 0.54 -0.75 4.62 4.48 1s8iA1 PHE 46 HB2 -0.00 0.02 0.09 -0.04 3.15 3.22 1s8iA1 PHE 46 HB3 -0.01 0.07 0.19 -0.04 3.06 3.27 1s8iA1 PHE 46 HD2 -0.03 0.02 -0.00 -0.04 7.28 7.23 1s8iA1 PHE 46 HE2 -0.04 0.04 -0.11 -0.04 7.38 7.23 1s8iA1 PHE 46 HZ -0.04 0.07 -0.53 -0.04 7.32 6.78 1s8iA1 VAL 47 H 0.04 0.66 -0.04 -0.55 8.24 8.35 1s8iA1 VAL 47 HA -0.33 -0.02 0.39 -0.75 4.13 3.42 1s8iA1 VAL 47 HB -0.01 0.16 0.15 -0.04 2.12 2.37 1s8iA1 VAL 47 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 1s8iA1 VAL 47 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1s8iA1 HIS 48 H 0.06 0.52 -0.25 -0.55 8.41 8.19 1s8iA1 HIS 48 HA -0.07 -0.01 0.43 -0.75 4.63 4.24 1s8iA1 HIS 48 HB2 -0.02 0.06 0.13 -0.04 3.26 3.39 1s8iA1 HIS 48 HB3 -0.01 0.16 0.18 -0.04 3.20 3.49 1s8iA1 HIS 48 HD2 0.03 0.13 -0.17 -0.04 6.97 6.91 1s8iA1 HIS 48 HE1 0.22 -0.03 -0.08 -0.04 7.75 7.81 1s8iA1 LYS 49 H -0.14 0.61 -0.09 -0.55 8.42 8.25 1s8iA1 LYS 49 HA -1.17 -0.05 0.50 -0.75 4.32 2.86 1s8iA1 LYS 49 HB2 -0.21 0.11 0.18 -0.04 1.87 1.91 1s8iA1 LYS 49 HB3 -0.35 -0.07 0.07 -0.04 1.79 1.41 1s8iA1 LYS 49 HG2 -0.06 -0.16 0.05 -0.04 1.46 1.26 1s8iA1 LYS 49 HG3 0.02 0.38 0.17 -0.04 1.46 1.99 1s8iA1 LYS 49 HD2 0.07 0.13 0.10 -0.04 1.69 1.95 1s8iA1 LYS 49 HD3 -0.05 -0.10 0.05 -0.04 1.68 1.55 1s8iA1 LYS 49 HE2 0.12 -0.20 -0.00 -0.04 2.99 2.87 1s8iA1 LYS 49 HE3 0.15 -0.07 0.09 -0.04 2.99 3.12 1s8iA1 CYS 50 H -0.46 0.62 -0.10 -0.55 8.50 8.00 1s8iA1 CYS 50 HA -0.33 -0.00 0.47 -0.75 4.58 3.97 1s8iA1 CYS 50 HB2 -0.40 0.16 0.18 -0.04 2.97 2.87 1s8iA1 CYS 50 HB3 -0.29 -0.09 0.04 -0.04 2.97 2.59 1s8iA1 CYS 51 H -0.27 0.50 -0.30 -0.55 8.50 7.88 1s8iA1 CYS 51 HA -0.13 -0.01 0.32 -0.75 4.58 4.01 1s8iA1 CYS 51 HB2 -0.09 0.07 0.13 -0.04 2.97 3.03 1s8iA1 CYS 51 HB3 -0.11 0.17 0.23 -0.04 2.97 3.22 1s8iA1 TYR 52 H -0.46 0.49 0.00 -0.55 8.29 7.77 1s8iA1 TYR 52 HA -0.15 0.09 0.53 -0.75 4.56 4.27 1s8iA1 TYR 52 HB2 -0.25 -0.10 0.10 -0.04 3.06 2.77 1s8iA1 TYR 52 HB3 -0.42 0.00 0.06 -0.04 2.98 2.58 1s8iA1 TYR 52 HD2 -0.73 0.02 -0.18 -0.04 7.15 6.22 1s8iA1 TYR 52 HE2 -0.34 -0.02 -0.08 -0.04 6.85 6.36 1s8iA1 LYS 53 H -0.48 0.53 -0.17 -0.55 8.42 7.74 1s8iA1 LYS 53 HA -0.08 0.01 0.28 -0.75 4.32 3.77 1s8iA1 LYS 53 HB2 -0.30 0.14 0.14 -0.04 1.87 1.82 1s8iA1 LYS 53 HB3 -0.16 -0.06 0.08 -0.04 1.79 1.61 1s8iA1 LYS 53 HG2 -0.21 -0.09 0.04 -0.04 1.46 1.16 1s8iA1 LYS 53 HG3 -0.86 0.04 0.12 -0.04 1.46 0.71 1s8iA1 LYS 53 HD2 -0.28 0.03 -0.08 -0.04 1.69 1.31 1s8iA1 LYS 53 HD3 -0.16 -0.03 -0.00 -0.04 1.68 1.44 1s8iA1 LYS 53 HE2 -0.11 -0.06 0.00 -0.04 2.99 2.78 1s8iA1 LYS 53 HE3 -0.26 -0.03 0.02 -0.04 2.99 2.68 1s8iA1 LYS 54 H -0.12 0.26 -0.44 -0.55 8.42 7.56 1s8iA1 LYS 54 HA -0.05 0.08 0.46 -0.75 4.32 4.05 1s8iA1 LYS 54 HB2 -0.05 -0.08 0.11 -0.04 1.87 1.81 1s8iA1 LYS 54 HB3 -0.08 0.03 0.08 -0.04 1.79 1.78 1s8iA1 LYS 54 HG2 -0.08 0.30 0.07 -0.04 1.46 1.71 1s8iA1 LYS 54 HG3 -0.04 -0.07 -0.16 -0.04 1.46 1.15 1s8iA1 LYS 54 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 1s8iA1 LYS 54 HD3 -0.04 -0.08 -0.01 -0.04 1.68 1.50 1s8iA1 LYS 54 HE2 -0.08 0.12 0.03 -0.04 2.99 3.02 1s8iA1 LYS 54 HE3 -0.06 -0.05 -0.01 -0.04 2.99 2.83 1s8iA1 LEU 55 H -0.01 0.41 -0.33 -0.55 8.37 7.89 1s8iA1 LEU 55 HA -0.00 -0.01 0.62 -0.75 4.35 4.20 1s8iA1 LEU 55 HB2 0.05 0.16 0.13 -0.04 1.64 1.94 1s8iA1 LEU 55 HB3 0.02 -0.22 0.04 -0.04 1.64 1.44 1s8iA1 LEU 55 HG -0.00 0.14 0.05 -0.04 1.64 1.78 1s8iA1 LEU 55 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.83 1s8iA1 LEU 55 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1s8iA1 THR 56 H 0.01 0.03 0.25 -0.55 8.28 8.02 1s8iA1 THR 56 HA 0.02 0.28 0.76 -0.75 4.39 4.69 1s8iA1 THR 56 HB 0.01 -0.01 0.11 -0.04 4.32 4.38 1s8iA1 THR 56 HG23 -0.00 0.06 -0.03 -0.04 1.22 1.21 1s8iA1 ASP 59 H 0.02 0.02 0.06 -0.55 8.40 7.95 1s8iA1 ASP 59 HA 0.02 0.26 0.53 -0.75 4.63 4.68 1s8iA1 ASP 59 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 1s8iA1 ASP 59 HB3 0.01 -0.00 0.16 -0.04 2.70 2.84 1s8iA1 CYS 61 H 0.03 0.34 -0.15 -0.55 8.50 8.18 1s8iA1 CYS 61 HA 0.03 0.12 0.46 -0.75 4.58 4.44 1s8iA1 CYS 61 HB2 0.05 -0.01 0.05 -0.04 2.97 3.01 1s8iA1 CYS 61 HB3 0.03 0.10 -0.17 -0.04 2.97 2.90 1s8iA1 ASN 67 H 0.04 0.17 0.11 -0.55 8.53 8.30 1s8iA1 ASN 67 HA 0.06 0.28 0.91 -0.75 4.76 5.25 1s8iA1 ASN 67 HB2 0.04 0.11 -0.01 -0.04 2.88 2.98 1s8iA1 ASN 67 HB3 0.03 -0.10 0.16 -0.04 2.79 2.84 1s8iA1 ASN 67 HD21 0.07 0.04 0.02 -0.04 7.03 7.12 1s8iA1 ASN 67 HD22 0.05 0.11 0.00 -0.04 7.74 7.86 1s8iA1 HIS 68 H 0.10 0.28 0.14 -0.55 8.41 8.39 1s8iA1 HIS 68 HA -0.06 0.14 0.29 -0.75 4.63 4.24 1s8iA1 HIS 68 HB2 -0.32 0.09 0.08 -0.04 3.26 3.07 1s8iA1 HIS 68 HB3 -0.39 -0.02 0.06 -0.04 3.20 2.81 1s8iA1 HIS 68 HD2 -0.13 0.01 0.00 -0.04 6.97 6.80 1s8iA1 HIS 68 HE1 -0.06 -0.00 -0.10 -0.04 7.75 7.55 1s8iA1 LYS 69 H -0.01 0.03 -0.19 -0.55 8.42 7.70 1s8iA1 LYS 69 HA -0.22 0.11 0.48 -0.75 4.32 3.95 1s8iA1 LYS 69 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 1s8iA1 LYS 69 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 1s8iA1 LYS 69 HG2 0.07 0.03 -0.01 -0.04 1.46 1.51 1s8iA1 LYS 69 HG3 0.09 -0.03 -0.01 -0.04 1.46 1.47 1s8iA1 LYS 69 HD2 0.15 0.00 0.00 -0.04 1.69 1.80 1s8iA1 LYS 69 HD3 0.18 0.01 0.00 -0.04 1.68 1.83 1s8iA1 LYS 69 HE2 0.21 0.02 0.00 -0.04 2.99 3.18 1s8iA1 LYS 69 HE3 0.47 0.02 0.01 -0.04 2.99 3.45 1s8iA1 THR 70 H -0.02 0.03 -0.12 -0.55 8.28 7.61 1s8iA1 THR 70 HA -0.04 0.20 0.85 -0.75 4.39 4.65 1s8iA1 THR 70 HB -0.01 0.03 0.06 -0.04 4.32 4.36 1s8iA1 THR 70 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.07 1s8iA1 ASP 71 H -0.00 0.34 0.06 -0.55 8.40 8.25 1s8iA1 ASP 71 HA 0.01 0.04 0.68 -0.75 4.63 4.61 1s8iA1 ASP 71 HB2 0.05 0.14 0.20 -0.04 2.71 3.07 1s8iA1 ASP 71 HB3 0.06 0.07 0.03 -0.04 2.70 2.82 1s8iA1 ARG 72 H -0.01 0.10 0.24 -0.55 8.46 8.23 1s8iA1 ARG 72 HA -0.16 0.14 0.53 -0.75 4.34 4.10 1s8iA1 ARG 72 HB2 -0.02 -0.04 0.10 -0.04 1.90 1.89 1s8iA1 ARG 72 HB3 -0.08 0.03 0.08 -0.04 1.80 1.79 1s8iA1 ARG 72 HG2 -0.09 -0.02 -0.00 -0.04 1.67 1.52 1s8iA1 ARG 72 HG3 -0.04 0.06 0.12 -0.04 1.67 1.76 1s8iA1 ARG 72 HD2 -0.04 0.00 0.03 -0.04 3.22 3.17 1s8iA1 ARG 72 HD3 -0.04 0.00 0.02 -0.04 3.22 3.17 1s8iA1 TYR 73 H -0.40 0.25 0.21 -0.55 8.29 7.81 1s8iA1 TYR 73 HA 0.04 0.09 0.56 -0.75 4.56 4.49 1s8iA1 TYR 73 HB2 0.05 -0.09 0.02 -0.04 3.06 3.00 1s8iA1 TYR 73 HB3 0.03 0.06 -0.09 -0.04 2.98 2.94 1s8iA1 TYR 73 HD2 0.08 0.06 -0.40 -0.04 7.15 6.86 1s8iA1 TYR 73 HE2 -0.04 0.04 -0.15 -0.04 6.85 6.66 1s8iA1 SER 74 H 0.24 0.09 0.09 -0.55 8.46 8.33 1s8iA1 SER 74 HA 0.11 0.14 0.70 -0.75 4.49 4.69 1s8iA1 SER 74 HB2 0.11 0.07 0.09 -0.04 3.95 4.17 1s8iA1 SER 74 HB3 0.07 0.08 0.01 -0.04 3.93 4.05 1s8iA1 TYR 75 H 0.08 0.33 0.26 -0.55 8.29 8.41 1s8iA1 TYR 75 HA 0.11 0.04 0.64 -0.75 4.56 4.59 1s8iA1 TYR 75 HB2 0.15 0.08 -0.01 -0.04 3.06 3.25 1s8iA1 TYR 75 HB3 0.30 -0.03 -0.22 -0.04 2.98 2.99 1s8iA1 TYR 75 HD2 0.13 0.06 -0.20 -0.04 7.15 7.10 1s8iA1 TYR 75 HE2 0.07 -0.01 -0.12 -0.04 6.85 6.74 1s8iA1 SER 76 H 0.22 0.62 0.33 -0.55 8.46 9.08 1s8iA1 SER 76 HA -0.12 0.16 0.90 -0.75 4.49 4.67 1s8iA1 SER 76 HB2 0.06 0.01 0.08 -0.04 3.95 4.06 1s8iA1 SER 76 HB3 0.03 0.02 -0.08 -0.04 3.93 3.86 1s8iA1 TRP 77 H 0.15 0.20 0.06 -0.55 7.97 7.83 1s8iA1 TRP 77 HA 0.11 0.29 0.73 -0.75 4.62 4.99 1s8iA1 TRP 77 HB2 0.12 -0.00 0.01 -0.04 3.23 3.32 1s8iA1 TRP 77 HB3 -0.00 -0.02 0.19 -0.04 3.23 3.36 1s8iA1 TRP 77 HD1 0.01 -0.02 0.00 -0.04 7.22 7.18 1s8iA1 TRP 77 HE1 0.02 0.03 -0.04 -0.04 10.20 10.18 1s8iA1 TRP 77 HE3 0.12 -0.01 -0.36 -0.04 7.59 7.29 1s8iA1 TRP 77 HZ2 0.02 0.08 -0.06 -0.04 7.44 7.44 1s8iA1 TRP 77 HZ3 0.03 -0.05 -0.23 -0.04 7.13 6.84 1s8iA1 TRP 77 HH2 0.02 0.13 -0.22 -0.04 7.19 7.08 1s8iA1 LYS 78 H -0.13 0.73 0.09 -0.55 8.42 8.56 1s8iA1 LYS 78 HA -0.14 0.10 0.81 -0.75 4.32 4.34 1s8iA1 LYS 78 HB2 -0.03 -0.04 -0.16 -0.04 1.87 1.61 1s8iA1 LYS 78 HB3 -0.05 0.06 -0.01 -0.04 1.79 1.75 1s8iA1 LYS 78 HG2 -0.04 0.01 -0.09 -0.04 1.46 1.30 1s8iA1 LYS 78 HG3 -0.08 0.04 -0.29 -0.04 1.46 1.08 1s8iA1 LYS 78 HD2 -0.06 -0.04 0.05 -0.04 1.69 1.60 1s8iA1 LYS 78 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 1s8iA1 LYS 78 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 1s8iA1 LYS 78 HE3 -0.04 0.02 -0.06 -0.04 2.99 2.87 1s8iA1 ASN 79 H -0.19 0.17 0.13 -0.55 8.53 8.09 1s8iA1 ASN 79 HA -0.19 0.04 0.32 -0.75 4.76 4.17 1s8iA1 ASN 79 HB2 -0.14 0.14 -0.08 -0.04 2.88 2.75 1s8iA1 ASN 79 HB3 -0.12 0.04 0.17 -0.04 2.79 2.83 1s8iA1 ASN 79 HD21 -0.05 -0.00 -0.05 -0.04 7.03 6.89 1s8iA1 ASN 79 HD22 -0.07 0.04 -0.09 -0.04 7.74 7.58 1s8iA1 LYS 80 H -0.70 0.03 -0.36 -0.55 8.42 6.84 1s8iA1 LYS 80 HA -1.58 0.00 0.14 -0.75 4.32 2.13 1s8iA1 LYS 80 HB2 -0.23 0.17 -0.10 -0.04 1.87 1.66 1s8iA1 LYS 80 HB3 -0.16 0.05 0.14 -0.04 1.79 1.77 1s8iA1 LYS 80 HG2 -0.18 -0.13 -0.23 -0.04 1.46 0.88 1s8iA1 LYS 80 HG3 -0.06 0.03 -0.08 -0.04 1.46 1.32 1s8iA1 LYS 80 HD2 0.19 0.08 -0.00 -0.04 1.69 1.92 1s8iA1 LYS 80 HD3 -0.15 -0.04 -0.02 -0.04 1.68 1.43 1s8iA1 LYS 80 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1s8iA1 LYS 80 HE3 0.07 0.03 -0.02 -0.04 2.99 3.02 1s8iA1 ALA 81 H -0.83 0.24 -0.41 -0.55 8.40 6.86 1s8iA1 ALA 81 HA -0.23 0.13 0.49 -0.75 4.34 3.97 1s8iA1 ALA 81 HB3 -0.12 0.04 -0.04 -0.04 1.41 1.25 1s8iA1 ILE 82 H 0.17 0.18 0.13 -0.55 8.25 8.18 1s8iA1 ILE 82 HA 0.41 0.21 0.78 -0.75 4.18 4.83 1s8iA1 ILE 82 HB 0.14 0.00 0.14 -0.04 1.89 2.14 1s8iA1 ILE 82 HG12 0.39 0.01 -0.09 -0.04 1.49 1.76 1s8iA1 ILE 82 HG13 0.62 -0.05 -0.10 -0.04 1.21 1.65 1s8iA1 ILE 82 HG23 0.06 -0.02 -0.20 -0.04 0.93 0.72 1s8iA1 ILE 82 HD13 0.04 0.02 -0.00 -0.04 0.88 0.90 1s8iA1 ILE 83 H 0.26 0.69 0.37 -0.55 8.25 9.02 1s8iA1 ILE 83 HA 0.08 0.17 0.92 -0.75 4.18 4.59 1s8iA1 ILE 83 HB 0.08 -0.09 0.13 -0.04 1.89 1.97 1s8iA1 ILE 83 HG12 0.02 0.09 -0.18 -0.04 1.49 1.38 1s8iA1 ILE 83 HG13 0.04 0.01 -0.38 -0.04 1.21 0.83 1s8iA1 ILE 83 HG23 0.04 0.01 -0.15 -0.04 0.93 0.79 1s8iA1 ILE 83 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.74 1s8iA1 CYS 84 H 0.06 0.20 0.07 -0.55 8.50 8.29 1s8iA1 CYS 84 HA 0.15 0.06 0.70 -0.75 4.58 4.74 1s8iA1 CYS 84 HB2 0.01 0.03 0.17 -0.04 2.97 3.13 1s8iA1 CYS 84 HB3 -0.02 0.00 0.07 -0.04 2.97 2.98 1s8iA1 GLU 86 H 0.15 0.46 0.24 -0.55 8.60 8.91 1s8iA1 GLU 86 HA 0.05 0.18 0.74 -0.75 4.29 4.51 1s8iA1 GLU 86 HB2 0.08 -0.04 -0.07 -0.04 2.09 2.02 1s8iA1 GLU 86 HB3 0.05 -0.01 0.08 -0.04 1.99 2.06 1s8iA1 GLU 86 HG2 0.05 0.05 -0.18 -0.04 2.34 2.21 1s8iA1 GLU 86 HG3 0.08 0.04 -0.49 -0.04 2.34 1.93 1s8iA1 GLU 87 H 0.04 0.24 -0.17 -0.55 8.60 8.16 1s8iA1 GLU 87 HA 0.07 0.09 0.91 -0.75 4.29 4.60 1s8iA1 GLU 87 HB2 0.11 0.11 -0.02 -0.04 2.09 2.25 1s8iA1 GLU 87 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.96 1s8iA1 GLU 87 HG2 0.07 0.04 -0.23 -0.04 2.34 2.17 1s8iA1 GLU 87 HG3 0.03 0.11 -0.24 -0.04 2.34 2.20 1s8iA1 LYS 88 H 0.04 0.12 0.17 -0.55 8.42 8.20 1s8iA1 LYS 88 HA 0.02 0.17 0.46 -0.75 4.32 4.21 1s8iA1 LYS 88 HB2 0.02 -0.04 0.06 -0.04 1.87 1.88 1s8iA1 LYS 88 HB3 0.02 0.03 0.03 -0.04 1.79 1.82 1s8iA1 LYS 88 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.40 1s8iA1 LYS 88 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 1s8iA1 LYS 88 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1s8iA1 LYS 88 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 1s8iA1 LYS 88 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1s8iA1 LYS 88 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 1s8iA1 ASN 89 H 0.03 0.01 -0.01 -0.55 8.53 8.01 1s8iA1 ASN 89 HA 0.02 0.19 0.61 -0.75 4.76 4.82 1s8iA1 ASN 89 HB2 0.03 0.10 0.14 -0.04 2.88 3.11 1s8iA1 ASN 89 HB3 0.04 -0.06 0.16 -0.04 2.79 2.89 1s8iA1 ASN 89 HD21 0.02 0.08 0.05 -0.04 7.03 7.14 1s8iA1 ASN 89 HD22 0.03 0.06 0.06 -0.04 7.74 7.85 1s8iA1 PRO 90 HA -0.00 0.14 0.40 -0.51 4.44 4.46 1s8iA1 PRO 90 HB2 0.00 -0.02 0.07 -0.04 2.28 2.28 1s8iA1 PRO 90 HB3 -0.00 0.08 0.09 -0.04 2.02 2.14 1s8iA1 PRO 90 HG2 0.00 0.05 0.13 -0.04 2.03 2.17 1s8iA1 PRO 90 HG3 0.00 0.13 0.13 -0.04 2.03 2.25 1s8iA1 PRO 90 HD2 0.01 0.03 0.27 -0.04 3.68 3.95 1s8iA1 PRO 90 HD3 0.01 0.38 0.42 -0.04 3.65 4.42 1s8iA1 CYS 91 H 0.01 0.16 -0.14 -0.55 8.50 7.98 1s8iA1 CYS 91 HA -0.00 0.13 0.50 -0.75 4.58 4.45 1s8iA1 CYS 91 HB2 0.01 0.05 0.04 -0.04 2.97 3.02 1s8iA1 CYS 91 HB3 0.02 0.03 -0.05 -0.04 2.97 2.93 1s8iA1 LEU 92 H 0.01 0.08 -0.29 -0.55 8.37 7.62 1s8iA1 LEU 92 HA 0.01 0.10 0.35 -0.75 4.35 4.05 1s8iA1 LEU 92 HB2 0.05 -0.01 0.07 -0.04 1.64 1.71 1s8iA1 LEU 92 HB3 0.12 0.03 0.01 -0.04 1.64 1.76 1s8iA1 LEU 92 HG 0.05 -0.10 -0.02 -0.04 1.64 1.53 1s8iA1 LEU 92 HD13 0.09 0.05 0.05 -0.04 0.93 1.08 1s8iA1 LEU 92 HD23 0.11 0.03 -0.14 -0.04 0.89 0.84 1s8iA1 LYS 93 H -0.03 0.51 -0.31 -0.55 8.42 8.03 1s8iA1 LYS 93 HA -0.12 -0.03 0.44 -0.75 4.32 3.86 1s8iA1 LYS 93 HB2 -0.02 0.19 -0.02 -0.04 1.87 1.98 1s8iA1 LYS 93 HB3 -0.03 0.10 0.09 -0.04 1.79 1.92 1s8iA1 LYS 93 HG2 -0.04 -0.06 -0.11 -0.04 1.46 1.21 1s8iA1 LYS 93 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.35 1s8iA1 LYS 93 HD2 -0.01 0.10 -0.01 -0.04 1.69 1.74 1s8iA1 LYS 93 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1s8iA1 LYS 93 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1s8iA1 LYS 93 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1s8iA1 GLU 94 H -0.05 0.45 -0.21 -0.55 8.60 8.25 1s8iA1 GLU 94 HA -0.05 0.03 0.45 -0.75 4.29 3.96 1s8iA1 GLU 94 HB2 -0.02 0.10 0.16 -0.04 2.09 2.29 1s8iA1 GLU 94 HB3 -0.02 0.01 0.03 -0.04 1.99 1.97 1s8iA1 GLU 94 HG2 -0.02 0.22 0.11 -0.04 2.34 2.61 1s8iA1 GLU 94 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 1s8iA1 MET 95 H -0.07 0.44 -0.20 -0.55 8.47 8.09 1s8iA1 MET 95 HA 0.01 0.04 0.41 -0.75 4.52 4.22 1s8iA1 MET 95 HB2 -0.09 0.09 0.10 -0.04 2.15 2.21 1s8iA1 MET 95 HB3 0.12 0.03 -0.05 -0.04 2.03 2.09 1s8iA1 MET 95 HG2 0.03 0.14 -0.05 -0.04 2.63 2.70 1s8iA1 MET 95 HG3 0.09 -0.04 -0.20 -0.04 2.56 2.37 1s8iA1 MET 95 HE3 0.09 -0.00 -0.17 -0.04 2.10 1.98 1s8iA1 CYS 96 H -0.44 0.57 -0.24 -0.55 8.50 7.83 1s8iA1 CYS 96 HA -0.63 -0.01 0.34 -0.75 4.58 3.53 1s8iA1 CYS 96 HB2 -1.27 0.03 0.06 -0.04 2.97 1.75 1s8iA1 CYS 96 HB3 -0.34 0.17 0.18 -0.04 2.97 2.94 1s8iA1 GLU 97 H -0.13 0.56 -0.16 -0.55 8.60 8.33 1s8iA1 GLU 97 HA -0.04 -0.03 0.44 -0.75 4.29 3.90 1s8iA1 GLU 97 HB2 -0.04 0.11 0.14 -0.04 2.09 2.26 1s8iA1 GLU 97 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.93 1s8iA1 GLU 97 HG2 -0.06 0.14 0.07 -0.04 2.34 2.46 1s8iA1 GLU 97 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.25 1s8iA1 CYS 98 H -0.02 0.57 -0.20 -0.55 8.50 8.31 1s8iA1 CYS 98 HA 0.05 0.02 0.50 -0.75 4.58 4.39 1s8iA1 CYS 98 HB2 0.07 0.14 0.15 -0.04 2.97 3.28 1s8iA1 CYS 98 HB3 0.10 -0.03 0.02 -0.04 2.97 3.02 1s8iA1 ASP 99 H 0.07 0.59 -0.13 -0.55 8.40 8.38 1s8iA1 ASP 99 HA 0.09 0.01 0.41 -0.75 4.63 4.39 1s8iA1 ASP 99 HB2 0.10 0.10 0.12 -0.04 2.71 2.99 1s8iA1 ASP 99 HB3 0.07 -0.09 -0.05 -0.04 2.70 2.59 1s8iA1 LYS 100 H -0.03 0.77 -0.02 -0.55 8.42 8.59 1s8iA1 LYS 100 HA -0.05 -0.03 0.41 -0.75 4.32 3.90 1s8iA1 LYS 100 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.81 1s8iA1 LYS 100 HB3 -0.02 0.11 0.15 -0.04 1.79 1.99 1s8iA1 LYS 100 HG2 0.01 0.02 -0.23 -0.04 1.46 1.21 1s8iA1 LYS 100 HG3 0.03 -0.08 0.03 -0.04 1.46 1.40 1s8iA1 LYS 100 HD2 0.04 -0.06 -0.10 -0.04 1.69 1.52 1s8iA1 LYS 100 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1s8iA1 LYS 100 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1s8iA1 LYS 100 HE3 0.05 -0.03 0.09 -0.04 2.99 3.05 1s8iA1 ALA 101 H -0.00 0.52 -0.34 -0.55 8.40 8.03 1s8iA1 ALA 101 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 1s8iA1 ALA 101 HB3 0.00 0.04 0.11 -0.04 1.41 1.53 1s8iA1 VAL 102 H -0.05 0.50 -0.12 -0.55 8.24 8.01 1s8iA1 VAL 102 HA -0.10 0.03 0.48 -0.75 4.13 3.79 1s8iA1 VAL 102 HB -0.31 0.07 0.11 -0.04 2.12 1.96 1s8iA1 VAL 102 HG13 -0.57 0.02 -0.01 -0.04 0.97 0.37 1s8iA1 VAL 102 HG23 -0.25 -0.00 -0.11 -0.04 0.95 0.55 1s8iA1 ALA 103 H -0.12 0.57 -0.19 -0.55 8.40 8.12 1s8iA1 ALA 103 HA -0.17 -0.02 0.34 -0.75 4.34 3.74 1s8iA1 ALA 103 HB3 -0.09 0.04 -0.05 -0.04 1.41 1.27 1s8iA1 ILE 104 H -0.03 0.60 -0.09 -0.55 8.25 8.18 1s8iA1 ILE 104 HA 0.01 0.04 0.49 -0.75 4.18 3.97 1s8iA1 ILE 104 HB -0.00 0.11 0.16 -0.04 1.89 2.11 1s8iA1 ILE 104 HG12 0.06 -0.02 0.06 -0.04 1.49 1.55 1s8iA1 ILE 104 HG13 0.04 0.04 0.09 -0.04 1.21 1.34 1s8iA1 ILE 104 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 1s8iA1 ILE 104 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.83 1s8iA1 CYS 105 H -0.05 0.62 -0.14 -0.55 8.50 8.38 1s8iA1 CYS 105 HA -0.02 -0.01 0.37 -0.75 4.58 4.17 1s8iA1 CYS 105 HB2 -0.03 0.12 0.15 -0.04 2.97 3.17 1s8iA1 CYS 105 HB3 -0.07 0.07 0.17 -0.04 2.97 3.10 1s8iA1 LEU 106 H -0.12 0.69 -0.15 -0.55 8.37 8.24 1s8iA1 LEU 106 HA -0.09 -0.06 0.39 -0.75 4.35 3.84 1s8iA1 LEU 106 HB2 -0.27 0.13 0.12 -0.04 1.64 1.58 1s8iA1 LEU 106 HB3 -0.37 -0.06 -0.03 -0.04 1.64 1.13 1s8iA1 LEU 106 HG -0.28 0.15 0.05 -0.04 1.64 1.52 1s8iA1 LEU 106 HD13 -0.83 -0.03 -0.12 -0.04 0.93 -0.09 1s8iA1 LEU 106 HD23 -0.34 -0.03 -0.03 -0.04 0.89 0.45 1s8iA1 ARG 107 H -0.05 0.50 -0.25 -0.55 8.46 8.11 1s8iA1 ARG 107 HA 0.01 0.02 0.41 -0.75 4.34 4.03 1s8iA1 ARG 107 HB2 0.00 -0.05 -0.19 -0.04 1.90 1.63 1s8iA1 ARG 107 HB3 0.01 0.08 0.18 -0.04 1.80 2.03 1s8iA1 ARG 107 HG2 0.03 -0.10 -0.03 -0.04 1.67 1.53 1s8iA1 ARG 107 HG3 0.05 0.27 0.06 -0.04 1.67 2.00 1s8iA1 ARG 107 HD2 0.03 0.02 -0.19 -0.04 3.22 3.04 1s8iA1 ARG 107 HD3 0.04 -0.05 -0.06 -0.04 3.22 3.10 1s8iA1 GLU 108 H 0.00 0.59 -0.10 -0.55 8.60 8.54 1s8iA1 GLU 108 HA 0.02 0.04 0.40 -0.75 4.29 3.99 1s8iA1 GLU 108 HB2 0.01 0.10 0.12 -0.04 2.09 2.28 1s8iA1 GLU 108 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 1s8iA1 GLU 108 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1s8iA1 GLU 108 HG3 0.02 -0.04 0.10 -0.04 2.34 2.37 1s8iA1 ASN 109 H 0.02 0.38 -0.57 -0.55 8.53 7.81 1s8iA1 ASN 109 HA 0.04 0.13 0.88 -0.75 4.76 5.05 1s8iA1 ASN 109 HB2 0.02 0.17 0.01 -0.04 2.88 3.04 1s8iA1 ASN 109 HB3 0.05 -0.25 0.08 -0.04 2.79 2.63 1s8iA1 ASN 109 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.86 1s8iA1 ASN 109 HD22 0.00 0.41 -0.02 -0.04 7.74 8.08 1s8iA1 LEU 110 H 0.04 0.51 -0.23 -0.55 8.37 8.15 1s8iA1 LEU 110 HA 0.11 -0.00 0.44 -0.75 4.35 4.14 1s8iA1 LEU 110 HB2 0.03 0.08 0.15 -0.04 1.64 1.86 1s8iA1 LEU 110 HB3 0.02 -0.04 0.05 -0.04 1.64 1.63 1s8iA1 LEU 110 HG 0.03 0.16 0.21 -0.04 1.64 2.00 1s8iA1 LEU 110 HD13 0.01 0.01 0.14 -0.04 0.93 1.05 1s8iA1 LEU 110 HD23 -0.01 -0.05 0.03 -0.04 0.89 0.82 1s8iA1 ASP 111 H 0.05 0.16 -0.33 -0.55 8.40 7.74 1s8iA1 ASP 111 HA 0.05 0.09 0.35 -0.75 4.63 4.37 1s8iA1 ASP 111 HB2 0.04 -0.00 0.09 -0.04 2.71 2.80 1s8iA1 ASP 111 HB3 0.04 0.03 0.09 -0.04 2.70 2.81 1s8iA1 THR 112 H 0.09 0.31 -0.36 -0.55 8.28 7.77 1s8iA1 THR 112 HA 0.08 0.27 0.95 -0.75 4.39 4.94 1s8iA1 THR 112 HB 0.08 -0.05 0.18 -0.04 4.32 4.49 1s8iA1 THR 112 HG23 0.05 0.00 -0.10 -0.04 1.22 1.13 1s8iA1 TYR 113 H 0.21 0.34 -0.10 -0.55 8.29 8.19 1s8iA1 TYR 113 HA 0.17 -0.12 0.52 -0.75 4.56 4.37 1s8iA1 TYR 113 HB2 0.04 0.03 0.16 -0.04 3.06 3.24 1s8iA1 TYR 113 HB3 0.04 0.12 0.14 -0.04 2.98 3.23 1s8iA1 TYR 113 HD2 -0.03 -0.02 -0.19 -0.04 7.15 6.87 1s8iA1 TYR 113 HE2 -0.37 0.02 -0.10 -0.04 6.85 6.36 1s8iA1 ASN 114 H -0.08 0.12 0.17 -0.55 8.53 8.19 1s8iA1 ASN 114 HA 0.00 0.18 0.88 -0.75 4.76 5.06 1s8iA1 ASN 114 HB2 0.03 0.23 -0.05 -0.04 2.88 3.04 1s8iA1 ASN 114 HB3 -0.09 -0.09 0.18 -0.04 2.79 2.74 1s8iA1 ASN 114 HD21 -0.17 0.02 0.02 -0.04 7.03 6.86 1s8iA1 ASN 114 HD22 -0.09 0.06 0.02 -0.04 7.74 7.69 1s8iA1 LYS 115 H 0.01 0.25 0.11 -0.55 8.42 8.25 1s8iA1 LYS 115 HA -0.01 0.12 0.38 -0.75 4.32 4.05 1s8iA1 LYS 115 HB2 0.01 0.01 0.09 -0.04 1.87 1.93 1s8iA1 LYS 115 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 1s8iA1 LYS 115 HG2 0.26 0.04 0.03 -0.04 1.46 1.75 1s8iA1 LYS 115 HG3 0.19 0.02 0.04 -0.04 1.46 1.67 1s8iA1 LYS 115 HD2 0.05 -0.00 0.02 -0.04 1.69 1.71 1s8iA1 LYS 115 HD3 0.06 0.01 0.02 -0.04 1.68 1.73 1s8iA1 LYS 115 HE2 0.08 0.01 -0.01 -0.04 2.99 3.02 1s8iA1 LYS 115 HE3 0.08 0.02 0.00 -0.04 2.99 3.06 1s8iA1 LYS 116 H -0.26 0.07 -0.35 -0.55 8.42 7.33 1s8iA1 LYS 116 HA -0.19 0.09 0.49 -0.75 4.32 3.96 1s8iA1 LYS 116 HB2 -0.28 0.06 0.09 -0.04 1.87 1.71 1s8iA1 LYS 116 HB3 -0.27 -0.02 0.08 -0.04 1.79 1.54 1s8iA1 LYS 116 HG2 -1.06 -0.07 -0.05 -0.04 1.46 0.25 1s8iA1 LYS 116 HG3 -1.07 0.05 -0.21 -0.04 1.46 0.18 1s8iA1 LYS 116 HD2 -0.38 0.05 -0.01 -0.04 1.69 1.30 1s8iA1 LYS 116 HD3 -0.32 -0.02 0.01 -0.04 1.68 1.31 1s8iA1 LYS 116 HE2 -0.33 -0.01 0.01 -0.04 2.99 2.62 1s8iA1 LYS 116 HE3 -0.98 -0.01 -0.01 -0.04 2.99 1.95 1s8iA1 TYR 117 H -0.52 0.43 -0.23 -0.55 8.29 7.42 1s8iA1 TYR 117 HA -0.53 0.18 0.44 -0.75 4.56 3.90 1s8iA1 TYR 117 HB2 -1.61 0.14 0.12 -0.04 3.06 1.67 1s8iA1 TYR 117 HB3 -1.13 -0.21 0.19 -0.04 2.98 1.78 1s8iA1 TYR 117 HD2 -0.98 0.05 0.00 -0.04 7.15 6.18 1s8iA1 TYR 117 HE2 -0.25 0.05 -0.03 -0.04 6.85 6.58 1s8iA1 LYS 118 H -0.14 0.37 -0.39 -0.55 8.42 7.71 1s8iA1 LYS 118 HA 0.10 0.43 0.83 -0.75 4.32 4.92 1s8iA1 LYS 118 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 1s8iA1 LYS 118 HB3 0.09 -0.01 0.18 -0.04 1.79 2.01 1s8iA1 LYS 118 HG2 0.22 0.10 0.03 -0.04 1.46 1.76 1s8iA1 LYS 118 HG3 0.04 -0.16 0.03 -0.04 1.46 1.33 1s8iA1 LYS 118 HD2 0.24 -0.11 0.05 -0.04 1.69 1.84 1s8iA1 LYS 118 HD3 0.08 0.02 0.12 -0.04 1.68 1.85 1s8iA1 LYS 118 HE2 0.10 0.01 0.09 -0.04 2.99 3.14 1s8iA1 LYS 118 HE3 0.14 0.12 0.14 -0.04 2.99 3.35 1s8iA1 ALA 119 H 0.01 0.30 -0.29 -0.55 8.40 7.86 1s8iA1 ALA 119 HA -0.14 0.15 0.91 -0.75 4.34 4.50 1s8iA1 ALA 119 HB3 -0.69 0.01 0.06 -0.04 1.41 0.74 1s8iA1 TYR 120 H 0.00 0.20 0.09 -0.55 8.29 8.03 1s8iA1 TYR 120 HA -0.58 0.13 0.11 -0.75 4.56 3.47 1s8iA1 TYR 120 HB2 -0.20 0.06 0.02 -0.04 3.06 2.91 1s8iA1 TYR 120 HB3 -0.05 0.06 0.05 -0.04 2.98 3.00 1s8iA1 TYR 120 HD2 0.01 0.05 -0.11 -0.04 7.15 7.06 1s8iA1 TYR 120 HE2 0.11 0.00 -0.02 -0.04 6.85 6.90 1s8iA1 PHE 121 H -1.14 0.01 -0.24 -0.55 8.34 6.42 1s8iA1 PHE 121 HA -0.26 0.15 0.50 -0.75 4.62 4.25 1s8iA1 PHE 121 HB2 -0.23 0.02 0.06 -0.04 3.15 2.95 1s8iA1 PHE 121 HB3 -0.59 -0.01 0.06 -0.04 3.06 2.47 1s8iA1 PHE 121 HD2 -0.59 0.01 -0.13 -0.04 7.28 6.52 1s8iA1 PHE 121 HE2 -0.13 0.01 -0.02 -0.04 7.38 7.19 1s8iA1 PHE 121 HZ -0.08 0.01 -0.02 -0.04 7.32 7.18 1s8iA1 LYS 122 H -0.69 0.40 -0.27 -0.55 8.42 7.32 1s8iA1 LYS 122 HA -0.04 0.05 0.46 -0.75 4.32 4.04 1s8iA1 LYS 122 HB2 -0.10 0.27 0.14 -0.04 1.87 2.14 1s8iA1 LYS 122 HB3 -0.06 -0.08 0.12 -0.04 1.79 1.73 1s8iA1 LYS 122 HG2 -0.13 -0.03 -0.00 -0.04 1.46 1.26 1s8iA1 LYS 122 HG3 -0.95 -0.09 0.02 -0.04 1.46 0.40 1s8iA1 LYS 122 HD2 -0.20 0.14 0.14 -0.04 1.69 1.74 1s8iA1 LYS 122 HD3 -0.10 -0.05 0.07 -0.04 1.68 1.55 1s8iA1 LYS 122 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1s8iA1 LYS 122 HE3 -0.18 -0.03 0.01 -0.04 2.99 2.75 1s8iA1 PHE 124 H -0.50 0.36 -0.27 -0.55 8.34 7.38 1s8iA1 PHE 124 HA 0.01 0.10 0.68 -0.75 4.62 4.65 1s8iA1 PHE 124 HB2 0.08 0.00 0.06 -0.04 3.15 3.25 1s8iA1 PHE 124 HB3 0.06 0.01 -0.17 -0.04 3.06 2.92 1s8iA1 PHE 124 HD2 -0.02 0.08 -0.31 -0.04 7.28 6.98 1s8iA1 PHE 124 HE2 -0.02 -0.02 -0.39 -0.04 7.38 6.92 1s8iA1 PHE 124 HZ 0.07 0.18 -0.17 -0.04 7.32 7.36 1s8iA1 LYS 125 H 0.19 0.11 0.14 -0.55 8.42 8.31 1s8iA1 LYS 125 HA 0.00 0.21 0.82 -0.75 4.32 4.59 1s8iA1 LYS 125 HB2 0.06 -0.04 0.05 -0.04 1.87 1.90 1s8iA1 LYS 125 HB3 0.04 0.02 -0.06 -0.04 1.79 1.75 1s8iA1 LYS 125 HG2 0.01 0.06 -0.04 -0.04 1.46 1.45 1s8iA1 LYS 125 HG3 0.03 -0.01 -0.17 -0.04 1.46 1.26 1s8iA1 LYS 125 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 1s8iA1 LYS 125 HD3 0.02 0.00 -0.03 -0.04 1.68 1.62 1s8iA1 LYS 125 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 1s8iA1 LYS 125 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1s8iA1 CYS 126 H 0.03 0.22 0.13 -0.55 8.50 8.33 1s8iA1 CYS 126 HA 0.08 0.13 0.91 -0.75 4.58 4.95 1s8iA1 CYS 126 HB2 0.02 -0.02 0.18 -0.04 2.97 3.10 1s8iA1 CYS 126 HB3 0.02 0.11 0.12 -0.04 2.97 3.18 1s8iA1 LYS 128 H 0.00 0.15 0.09 -0.55 8.42 8.11 1s8iA1 LYS 128 HA -0.01 0.10 0.64 -0.75 4.32 4.30 1s8iA1 LYS 128 HB2 -0.03 -0.00 0.10 -0.04 1.87 1.89 1s8iA1 LYS 128 HB3 -0.03 0.03 0.12 -0.04 1.79 1.87 1s8iA1 LYS 128 HG2 -0.01 0.01 0.03 -0.04 1.46 1.44 1s8iA1 LYS 128 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 1s8iA1 LYS 128 HD2 0.01 -0.03 -0.13 -0.04 1.69 1.51 1s8iA1 LYS 128 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 1s8iA1 LYS 128 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1s8iA1 LYS 128 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1s8iA1 LYS 129 H -0.02 0.06 0.13 -0.55 8.42 8.03 1s8iA1 LYS 129 HA -0.03 0.12 0.41 -0.75 4.32 4.07 1s8iA1 LYS 129 HB2 -0.03 -0.06 0.08 -0.04 1.87 1.82 1s8iA1 LYS 129 HB3 -0.03 0.12 0.03 -0.04 1.79 1.87 1s8iA1 LYS 129 HG2 -0.02 0.04 0.06 -0.04 1.46 1.50 1s8iA1 LYS 129 HG3 -0.02 -0.06 0.10 -0.04 1.46 1.44 1s8iA1 LYS 129 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1s8iA1 LYS 129 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1s8iA1 LYS 129 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 1s8iA1 LYS 129 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 1s8iA1 PRO 130 HA -0.18 -0.03 0.28 -0.51 4.44 4.00 1s8iA1 PRO 130 HB2 -0.02 0.04 -0.04 -0.04 2.28 2.22 1s8iA1 PRO 130 HB3 -0.06 0.04 0.05 -0.04 2.02 2.01 1s8iA1 PRO 130 HG2 -0.02 0.04 0.03 -0.04 2.03 2.04 1s8iA1 PRO 130 HG3 -0.04 0.01 -0.02 -0.04 2.03 1.94 1s8iA1 PRO 130 HD2 -0.03 0.07 0.16 -0.04 3.68 3.84 1s8iA1 PRO 130 HD3 -0.03 0.17 0.16 -0.04 3.65 3.91 1s8iA1 GLU 131 H -0.32 0.06 0.08 -0.55 8.60 7.88 1s8iA1 GLU 131 HA -0.05 0.11 0.71 -0.75 4.29 4.30 1s8iA1 GLU 131 HB2 -0.25 -0.02 0.06 -0.04 2.09 1.84 1s8iA1 GLU 131 HB3 -0.03 0.03 0.12 -0.04 1.99 2.08 1s8iA1 GLU 131 HG2 -0.06 -0.01 0.05 -0.04 2.34 2.28 1s8iA1 GLU 131 HG3 -0.11 0.04 -0.02 -0.04 2.34 2.20 1s8iA1 THR 132 H 0.03 0.08 0.11 -0.55 8.28 7.95 1s8iA1 THR 132 HA 0.10 0.12 0.57 -0.75 4.39 4.43 1s8iA1 THR 132 HB 0.03 0.01 0.06 -0.04 4.32 4.38 1s8iA1 THR 132 HG23 0.02 0.00 0.00 -0.04 1.22 1.20 1s8iA1 CYS 133 H 0.06 0.10 0.04 -0.55 8.50 8.15 1s8iA1 CYS 133 HA -0.05 0.14 0.14 -0.75 4.58 4.05 1s8iA1 CYS 133 HB2 -0.06 -0.00 0.09 -0.04 2.97 2.95 1s8iA1 CYS 133 HB3 -0.15 0.04 0.06 -0.04 2.97 2.87