============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 20.844 23.161 38.522 -99.200 -91.000 TYR 21 0.840 31.799 34.688 33.864 -99.200 -91.000 TYR 24 0.840 33.578 41.031 34.325 -99.200 -91.000 TYR 45 0.840 23.676 45.705 26.423 -99.200 -91.000 HIS 47 0.900 21.859 35.297 29.694 -99.200 -91.000 TYR 51 0.840 17.759 35.331 30.656 -99.200 -91.000 TYR 64 0.840 17.487 26.012 30.536 -99.200 -91.000 TYR 66 0.840 22.701 22.341 30.067 -99.200 -91.000 TRP 68 1.040 29.476 18.594 28.797 -99.200 -91.000 TRP6 68 1.020 30.102 20.724 27.977 -99.200 -91.000 TYR 103 0.840 36.287 37.649 34.794 -99.200 -91.000 TYR 107 0.840 35.923 46.088 33.822 -99.200 -91.000 TYR 109 0.840 32.953 40.911 43.970 -99.200 -91.000 HIS 110 0.900 31.063 48.947 37.367 -99.200 -91.000 PHE 114 1.000 30.452 54.282 41.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ok9A1 SER 1 HA 0.04 0.31 0.08 -0.75 4.49 4.17 2ok9A1 SER 1 HB2 0.04 0.29 0.09 -0.04 3.95 4.34 2ok9A1 SER 1 HB3 0.02 0.07 -0.77 -0.04 3.93 3.21 2ok9A1 LEU 2 H 0.08 0.40 0.18 -0.55 8.37 8.48 2ok9A1 LEU 2 HA 0.10 0.05 0.33 -0.75 4.35 4.07 2ok9A1 LEU 2 HB2 0.09 -0.02 0.06 -0.04 1.64 1.73 2ok9A1 LEU 2 HB3 0.08 -0.02 0.05 -0.04 1.64 1.72 2ok9A1 LEU 2 HG 0.09 0.12 0.19 -0.04 1.64 2.00 2ok9A1 LEU 2 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 2ok9A1 LEU 2 HD23 0.13 0.01 0.00 -0.04 0.89 0.99 2ok9A1 PHE 3 H 0.17 0.13 -0.44 -0.55 8.34 7.65 2ok9A1 PHE 3 HA -0.01 0.03 0.35 -0.75 4.62 4.24 2ok9A1 PHE 3 HB2 -0.03 0.02 0.06 -0.04 3.15 3.16 2ok9A1 PHE 3 HB3 -0.07 0.00 0.08 -0.04 3.06 3.03 2ok9A1 PHE 3 HD2 -0.05 -0.01 0.01 -0.04 7.28 7.19 2ok9A1 PHE 3 HE2 -0.04 0.01 -0.01 -0.04 7.38 7.29 2ok9A1 PHE 3 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 2ok9A1 GLU 4 H -0.09 0.24 -0.06 -0.55 8.60 8.14 2ok9A1 GLU 4 HA -0.35 -0.01 0.36 -0.75 4.29 3.54 2ok9A1 GLU 4 HB2 -0.49 0.22 0.13 -0.04 2.09 1.91 2ok9A1 GLU 4 HB3 -0.15 -0.06 -0.05 -0.04 1.99 1.69 2ok9A1 GLU 4 HG2 -1.34 -0.02 0.06 -0.04 2.34 1.00 2ok9A1 GLU 4 HG3 -0.21 -0.01 0.11 -0.04 2.34 2.19 2ok9A1 LEU 5 H -0.03 0.64 -0.11 -0.55 8.37 8.33 2ok9A1 LEU 5 HA -0.00 -0.02 0.29 -0.75 4.35 3.86 2ok9A1 LEU 5 HB2 0.16 0.08 -0.02 -0.04 1.64 1.82 2ok9A1 LEU 5 HB3 0.06 -0.00 0.08 -0.04 1.64 1.73 2ok9A1 LEU 5 HG -0.04 -0.02 -0.22 -0.04 1.64 1.32 2ok9A1 LEU 5 HD13 -0.15 -0.03 0.00 -0.04 0.93 0.72 2ok9A1 LEU 5 HD23 0.15 0.01 -0.08 -0.04 0.89 0.93 2ok9A1 GLY 6 H -0.03 0.90 -0.13 -0.55 8.43 8.62 2ok9A1 GLY 6 HA2 -0.02 -0.07 0.33 -0.51 4.01 3.73 2ok9A1 GLY 6 HA3 -0.03 0.04 0.33 -0.51 4.01 3.85 2ok9A1 LYS 7 H -0.22 0.70 -0.03 -0.55 8.42 8.31 2ok9A1 LYS 7 HA -0.16 -0.07 0.38 -0.75 4.32 3.73 2ok9A1 LYS 7 HB2 -0.50 0.07 0.16 -0.04 1.87 1.56 2ok9A1 LYS 7 HB3 -0.12 0.12 0.18 -0.04 1.79 1.93 2ok9A1 LYS 7 HG2 -0.09 -0.03 -0.11 -0.04 1.46 1.20 2ok9A1 LYS 7 HG3 -0.19 -0.04 0.04 -0.04 1.46 1.23 2ok9A1 LYS 7 HD2 -0.51 -0.01 -0.01 -0.04 1.69 1.11 2ok9A1 LYS 7 HD3 -0.21 -0.00 -0.01 -0.04 1.68 1.41 2ok9A1 LYS 7 HE2 -0.17 -0.01 -0.03 -0.04 2.99 2.73 2ok9A1 LYS 7 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.80 2ok9A1 MET 8 H -0.13 0.80 -0.10 -0.55 8.47 8.49 2ok9A1 MET 8 HA -0.18 -0.07 0.35 -0.75 4.52 3.87 2ok9A1 MET 8 HB2 -0.15 0.22 0.12 -0.04 2.15 2.30 2ok9A1 MET 8 HB3 -0.17 -0.06 -0.07 -0.04 2.03 1.69 2ok9A1 MET 8 HG2 -0.77 -0.09 -0.07 -0.04 2.63 1.66 2ok9A1 MET 8 HG3 -0.37 0.12 -0.15 -0.04 2.56 2.12 2ok9A1 MET 8 HE3 -0.26 -0.01 -0.14 -0.04 2.10 1.65 2ok9A1 ILE 9 H -0.12 0.71 -0.01 -0.55 8.25 8.28 2ok9A1 ILE 9 HA -0.14 -0.05 0.47 -0.75 4.18 3.71 2ok9A1 ILE 9 HB -0.05 0.12 0.19 -0.04 1.89 2.11 2ok9A1 ILE 9 HG12 -0.23 -0.08 -0.02 -0.04 1.49 1.12 2ok9A1 ILE 9 HG13 -0.13 0.28 0.00 -0.04 1.21 1.32 2ok9A1 ILE 9 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 2ok9A1 ILE 9 HD13 -0.16 -0.03 -0.11 -0.04 0.88 0.55 2ok9A1 LEU 10 H -0.09 0.66 -0.10 -0.55 8.37 8.28 2ok9A1 LEU 10 HA -0.05 0.13 0.34 -0.75 4.35 4.01 2ok9A1 LEU 10 HB2 -0.08 -0.02 0.11 -0.04 1.64 1.61 2ok9A1 LEU 10 HB3 -0.14 0.13 0.19 -0.04 1.64 1.78 2ok9A1 LEU 10 HG -0.05 -0.08 -0.07 -0.04 1.64 1.39 2ok9A1 LEU 10 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.71 2ok9A1 LEU 10 HD23 -0.08 -0.00 -0.25 -0.04 0.89 0.52 2ok9A1 GLN 11 H -0.24 0.73 0.05 -0.55 8.47 8.47 2ok9A1 GLN 11 HA -0.44 -0.03 0.34 -0.75 4.36 3.48 2ok9A1 GLN 11 HB2 -0.43 0.07 0.14 -0.04 2.15 1.89 2ok9A1 GLN 11 HB3 -1.39 -0.05 -0.10 -0.04 2.02 0.43 2ok9A1 GLN 11 HG2 -1.47 -0.05 -0.01 -0.04 2.40 0.83 2ok9A1 GLN 11 HG3 -0.53 0.01 0.02 -0.04 2.39 1.85 2ok9A1 GLN 11 HE21 -0.08 -0.04 -0.11 -0.04 6.97 6.70 2ok9A1 GLN 11 HE22 -0.53 -0.01 -0.05 -0.04 7.69 7.06 2ok9A1 GLU 12 H -0.13 0.62 -0.19 -0.55 8.60 8.36 2ok9A1 GLU 12 HA 0.11 0.04 0.50 -0.75 4.29 4.19 2ok9A1 GLU 12 HB2 -0.06 0.02 0.13 -0.04 2.09 2.14 2ok9A1 GLU 12 HB3 -0.00 0.01 -0.11 -0.04 1.99 1.84 2ok9A1 GLU 12 HG2 0.05 0.01 -0.03 -0.04 2.34 2.33 2ok9A1 GLU 12 HG3 -0.00 -0.13 -0.24 -0.04 2.34 1.93 2ok9A1 THR 13 H -0.05 0.70 0.19 -0.55 8.28 8.58 2ok9A1 THR 13 HA -0.01 0.08 0.58 -0.75 4.39 4.29 2ok9A1 THR 13 HB 0.05 -0.07 0.04 -0.04 4.32 4.31 2ok9A1 THR 13 HG23 -0.11 -0.01 0.02 -0.04 1.22 1.08 2ok9A1 GLY 15 H -0.05 0.69 0.04 -0.55 8.43 8.57 2ok9A1 GLY 15 HA2 -0.04 0.06 0.32 -0.51 4.01 3.84 2ok9A1 GLY 15 HA3 -0.02 0.06 0.57 -0.51 4.01 4.11 2ok9A1 LYS 16 H -0.01 -0.00 -0.64 -0.55 8.42 7.22 2ok9A1 LYS 16 HA -0.06 0.11 0.61 -0.75 4.32 4.22 2ok9A1 LYS 16 HB2 0.03 -0.02 -0.13 -0.04 1.87 1.71 2ok9A1 LYS 16 HB3 -0.18 -0.07 -0.09 -0.04 1.79 1.42 2ok9A1 LYS 16 HG2 -0.06 0.21 -0.16 -0.04 1.46 1.40 2ok9A1 LYS 16 HG3 -0.20 -0.01 -0.06 -0.04 1.46 1.15 2ok9A1 LYS 16 HD2 -0.15 0.03 -0.04 -0.04 1.69 1.49 2ok9A1 LYS 16 HD3 -0.19 -0.08 -0.03 -0.04 1.68 1.35 2ok9A1 LYS 16 HE2 -0.07 0.04 -0.17 -0.04 2.99 2.76 2ok9A1 LYS 16 HE3 -0.06 0.09 -0.21 -0.04 2.99 2.78 2ok9A1 ASN 17 H -0.07 0.14 0.08 -0.55 8.53 8.14 2ok9A1 ASN 17 HA -0.02 0.16 0.43 -0.75 4.76 4.58 2ok9A1 ASN 17 HB2 -0.02 0.12 0.12 -0.04 2.88 3.05 2ok9A1 ASN 17 HB3 -0.04 -0.03 0.19 -0.04 2.79 2.87 2ok9A1 ASN 17 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 2ok9A1 ASN 17 HD22 -0.00 0.09 0.02 -0.04 7.74 7.80 2ok9A1 PRO 18 HA 0.17 0.07 0.25 -0.51 4.44 4.43 2ok9A1 PRO 18 HB2 0.03 -0.08 0.08 -0.04 2.28 2.27 2ok9A1 PRO 18 HB3 0.04 0.05 0.07 -0.04 2.02 2.14 2ok9A1 PRO 18 HG2 -0.02 0.02 -0.02 -0.04 2.03 1.97 2ok9A1 PRO 18 HG3 -0.00 0.11 0.11 -0.04 2.03 2.21 2ok9A1 PRO 18 HD2 -0.00 0.01 0.16 -0.04 3.68 3.81 2ok9A1 PRO 18 HD3 -0.01 0.39 0.33 -0.04 3.65 4.32 2ok9A1 ALA 19 H 0.03 0.12 -0.16 -0.55 8.40 7.84 2ok9A1 ALA 19 HA 0.06 0.11 0.41 -0.75 4.34 4.17 2ok9A1 ALA 19 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 2ok9A1 LYS 20 H 0.01 0.05 -0.18 -0.55 8.42 7.74 2ok9A1 LYS 20 HA 0.06 0.07 0.35 -0.75 4.32 4.05 2ok9A1 LYS 20 HB2 -0.04 0.02 0.13 -0.04 1.87 1.94 2ok9A1 LYS 20 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.77 2ok9A1 LYS 20 HG2 0.04 0.03 0.01 -0.04 1.46 1.51 2ok9A1 LYS 20 HG3 0.02 -0.09 0.04 -0.04 1.46 1.38 2ok9A1 LYS 20 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2ok9A1 LYS 20 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2ok9A1 LYS 20 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 2ok9A1 LYS 20 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2ok9A1 SER 21 H -0.16 0.58 -0.11 -0.55 8.46 8.23 2ok9A1 SER 21 HA -0.15 0.13 0.58 -0.75 4.49 4.30 2ok9A1 SER 21 HB2 -0.73 0.04 -0.15 -0.04 3.95 3.07 2ok9A1 SER 21 HB3 -1.33 -0.01 -0.08 -0.04 3.93 2.46 2ok9A1 TYR 22 H -0.07 0.51 -0.14 -0.55 8.29 8.03 2ok9A1 TYR 22 HA 0.08 0.19 0.96 -0.75 4.56 5.03 2ok9A1 TYR 22 HB2 -0.03 0.07 -0.01 -0.04 3.06 3.05 2ok9A1 TYR 22 HB3 -0.03 -0.05 0.08 -0.04 2.98 2.94 2ok9A1 TYR 22 HD2 -0.09 0.00 -0.13 -0.04 7.15 6.89 2ok9A1 TYR 22 HE2 -0.08 -0.03 -0.15 -0.04 6.85 6.56 2ok9A1 GLY 23 H 0.06 0.43 -0.08 -0.55 8.43 8.29 2ok9A1 GLY 23 HA2 0.10 0.02 0.45 -0.51 4.01 4.07 2ok9A1 GLY 23 HA3 0.09 0.00 0.36 -0.51 4.01 3.95 2ok9A1 ALA 24 H 0.08 0.09 -0.41 -0.55 8.40 7.61 2ok9A1 ALA 24 HA 0.10 0.25 0.66 -0.75 4.34 4.59 2ok9A1 ALA 24 HB3 0.14 -0.00 0.05 -0.04 1.41 1.55 2ok9A1 TYR 25 H 0.17 0.84 0.10 -0.55 8.29 8.84 2ok9A1 TYR 25 HA -0.06 0.19 0.72 -0.75 4.56 4.66 2ok9A1 TYR 25 HB2 -0.03 0.25 -0.08 -0.04 3.06 3.16 2ok9A1 TYR 25 HB3 0.08 -0.06 0.10 -0.04 2.98 3.06 2ok9A1 TYR 25 HD2 -0.19 0.01 -0.22 -0.04 7.15 6.71 2ok9A1 TYR 25 HE2 -0.74 -0.14 -0.09 -0.04 6.85 5.83 2ok9A1 GLY 26 H -0.39 0.52 0.14 -0.55 8.43 8.15 2ok9A1 GLY 26 HA2 -0.52 0.09 0.36 -0.51 4.01 3.43 2ok9A1 GLY 26 HA3 -0.21 -0.18 0.52 -0.51 4.01 3.64 2ok9A1 CYS 27 H -0.12 -0.02 0.16 -0.55 8.50 7.98 2ok9A1 CYS 27 HA 0.03 0.25 0.55 -0.75 4.58 4.66 2ok9A1 CYS 27 HB2 -0.01 0.03 -0.23 -0.04 2.97 2.71 2ok9A1 CYS 27 HB3 0.04 -0.00 -0.05 -0.04 2.97 2.92 2ok9A1 ASN 28 H 0.05 -0.05 -0.04 -0.55 8.53 7.94 2ok9A1 ASN 28 HA 0.05 0.50 0.92 -0.75 4.76 5.47 2ok9A1 ASN 28 HB2 0.10 0.02 0.03 -0.04 2.88 2.99 2ok9A1 ASN 28 HB3 0.07 0.04 -0.23 -0.04 2.79 2.63 2ok9A1 ASN 28 HD21 0.18 0.36 -0.20 -0.04 7.03 7.33 2ok9A1 ASN 28 HD22 0.08 -0.18 -0.09 -0.04 7.74 7.51 2ok9A1 CYS 29 H 0.11 0.16 0.09 -0.55 8.50 8.32 2ok9A1 CYS 29 HA 0.08 0.13 0.60 -0.75 4.58 4.64 2ok9A1 CYS 29 HB2 0.24 -0.10 0.31 -0.04 2.97 3.38 2ok9A1 CYS 29 HB3 0.19 0.21 0.16 -0.04 2.97 3.49 2ok9A1 GLY 30 H 0.07 0.78 -0.16 -0.55 8.43 8.58 2ok9A1 GLY 30 HA2 0.08 0.39 0.45 -0.51 4.01 4.42 2ok9A1 GLY 30 HA3 0.07 -0.08 0.12 -0.51 4.01 3.61 2ok9A1 VAL 31 H 0.06 0.11 0.14 -0.55 8.24 8.01 2ok9A1 VAL 31 HA 0.07 0.13 0.59 -0.75 4.13 4.17 2ok9A1 VAL 31 HB 0.05 -0.02 0.11 -0.04 2.12 2.21 2ok9A1 VAL 31 HG13 0.06 0.01 0.05 -0.04 0.97 1.04 2ok9A1 VAL 31 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 2ok9A1 LEU 32 H 0.05 -0.06 -0.25 -0.55 8.37 7.56 2ok9A1 LEU 32 HA 0.03 0.02 0.35 -0.75 4.35 3.99 2ok9A1 LEU 32 HB2 0.04 0.21 -0.10 -0.04 1.64 1.75 2ok9A1 LEU 32 HB3 0.03 -0.08 0.09 -0.04 1.64 1.64 2ok9A1 LEU 32 HG 0.04 -0.11 -0.01 -0.04 1.64 1.53 2ok9A1 LEU 32 HD13 0.04 0.02 -0.07 -0.04 0.93 0.87 2ok9A1 LEU 32 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.83 2ok9A1 GLY 33 H 0.02 0.03 0.01 -0.55 8.43 7.94 2ok9A1 GLY 33 HA2 0.01 0.22 0.76 -0.51 4.01 4.49 2ok9A1 GLY 33 HA3 0.00 -0.09 0.40 -0.51 4.01 3.82 2ok9A1 ARG 34 H -0.04 0.06 0.17 -0.55 8.46 8.10 2ok9A1 ARG 34 HA -0.02 0.26 0.90 -0.75 4.34 4.72 2ok9A1 ARG 34 HB2 -0.16 -0.04 0.01 -0.04 1.90 1.67 2ok9A1 ARG 34 HB3 -0.41 0.01 0.06 -0.04 1.80 1.42 2ok9A1 ARG 34 HG2 -0.23 0.09 -0.08 -0.04 1.67 1.41 2ok9A1 ARG 34 HG3 -0.13 -0.09 -0.03 -0.04 1.67 1.38 2ok9A1 ARG 34 HD2 -0.70 0.06 -0.02 -0.04 3.22 2.53 2ok9A1 ARG 34 HD3 -0.24 -0.01 -0.13 -0.04 3.22 2.79 2ok9A1 GLY 35 H 0.16 0.32 0.11 -0.55 8.43 8.47 2ok9A1 GLY 35 HA2 0.09 0.05 0.58 -0.51 4.01 4.21 2ok9A1 GLY 35 HA3 0.07 0.07 0.22 -0.51 4.01 3.86 2ok9A1 LYS 36 H 0.06 0.46 -0.18 -0.55 8.42 8.21 2ok9A1 LYS 36 HA -0.01 0.02 0.39 -0.75 4.32 3.96 2ok9A1 LYS 36 HB2 0.01 -0.10 0.07 -0.04 1.87 1.81 2ok9A1 LYS 36 HB3 -0.04 0.08 -0.05 -0.04 1.79 1.73 2ok9A1 LYS 36 HG2 0.02 0.11 -0.07 -0.04 1.46 1.48 2ok9A1 LYS 36 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2ok9A1 LYS 36 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 2ok9A1 LYS 36 HD3 -0.10 0.08 0.04 -0.04 1.68 1.66 2ok9A1 LYS 36 HE2 0.00 -0.03 0.04 -0.04 2.99 2.95 2ok9A1 LYS 36 HE3 -0.15 0.03 0.02 -0.04 2.99 2.86 2ok9A1 PRO 37 HA -0.08 -0.11 0.40 -0.51 4.44 4.13 2ok9A1 PRO 37 HB2 -0.17 0.04 -0.00 -0.04 2.28 2.11 2ok9A1 PRO 37 HB3 -0.10 -0.07 -0.19 -0.04 2.02 1.62 2ok9A1 PRO 37 HG2 -0.56 0.03 0.09 -0.04 2.03 1.54 2ok9A1 PRO 37 HG3 -0.17 0.09 0.07 -0.04 2.03 1.97 2ok9A1 PRO 37 HD2 -0.29 0.07 0.18 -0.04 3.68 3.60 2ok9A1 PRO 37 HD3 -0.36 0.15 0.25 -0.04 3.65 3.65 2ok9A1 LYS 38 H -0.27 -0.05 0.21 -0.55 8.42 7.75 2ok9A1 LYS 38 HA -0.26 0.22 0.62 -0.75 4.32 4.15 2ok9A1 LYS 38 HB2 -0.91 -0.16 0.17 -0.04 1.87 0.93 2ok9A1 LYS 38 HB3 -1.22 0.04 0.08 -0.04 1.79 0.64 2ok9A1 LYS 38 HG2 -0.45 -0.01 0.03 -0.04 1.46 0.99 2ok9A1 LYS 38 HG3 -0.77 0.03 0.04 -0.04 1.46 0.71 2ok9A1 LYS 38 HD2 -0.18 0.04 0.02 -0.04 1.69 1.52 2ok9A1 LYS 38 HD3 -0.14 0.09 0.01 -0.04 1.68 1.60 2ok9A1 LYS 38 HE2 0.12 0.06 0.03 -0.04 2.99 3.16 2ok9A1 LYS 38 HE3 0.02 -0.06 0.04 -0.04 2.99 2.96 2ok9A1 ASP 39 H -0.19 -0.01 -0.01 -0.55 8.40 7.65 2ok9A1 ASP 39 HA -0.07 0.25 0.40 -0.75 4.63 4.46 2ok9A1 ASP 39 HB2 0.05 0.00 0.21 -0.04 2.71 2.94 2ok9A1 ASP 39 HB3 -0.05 0.23 -0.16 -0.04 2.70 2.67 2ok9A1 ALA 40 H 0.02 0.26 0.12 -0.55 8.40 8.25 2ok9A1 ALA 40 HA -0.02 0.12 0.39 -0.75 4.34 4.08 2ok9A1 ALA 40 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2ok9A1 THR 41 H 0.04 0.17 -0.06 -0.55 8.28 7.89 2ok9A1 THR 41 HA -0.03 0.14 0.29 -0.75 4.39 4.04 2ok9A1 THR 41 HB -0.05 -0.13 0.05 -0.04 4.32 4.15 2ok9A1 THR 41 HG23 -0.39 0.02 -0.17 -0.04 1.22 0.64 2ok9A1 ASP 42 H 0.14 0.01 -0.34 -0.55 8.40 7.67 2ok9A1 ASP 42 HA 0.13 0.10 0.33 -0.75 4.63 4.43 2ok9A1 ASP 42 HB2 0.06 0.06 0.09 -0.04 2.71 2.88 2ok9A1 ASP 42 HB3 -0.08 -0.12 0.15 -0.04 2.70 2.62 2ok9A1 ARG 43 H -0.02 0.53 -0.25 -0.55 8.46 8.17 2ok9A1 ARG 43 HA -0.04 -0.02 0.45 -0.75 4.34 3.98 2ok9A1 ARG 43 HB2 -0.08 0.07 0.11 -0.04 1.90 1.96 2ok9A1 ARG 43 HB3 -0.04 0.08 0.11 -0.04 1.80 1.91 2ok9A1 ARG 43 HG2 -0.07 -0.02 -0.02 -0.04 1.67 1.52 2ok9A1 ARG 43 HG3 -0.25 -0.03 0.09 -0.04 1.67 1.44 2ok9A1 ARG 43 HD2 -0.07 -0.01 -0.03 -0.04 3.22 3.07 2ok9A1 ARG 43 HD3 -0.12 0.00 -0.02 -0.04 3.22 3.04 2ok9A1 CYS 44 H -0.01 0.61 -0.16 -0.55 8.50 8.38 2ok9A1 CYS 44 HA -0.01 -0.00 0.33 -0.75 4.58 4.15 2ok9A1 CYS 44 HB2 -0.08 0.16 0.19 -0.04 2.97 3.19 2ok9A1 CYS 44 HB3 -0.10 -0.04 0.00 -0.04 2.97 2.80 2ok9A1 CYS 45 H -0.01 0.33 -0.09 -0.55 8.50 8.18 2ok9A1 CYS 45 HA -0.02 0.01 0.33 -0.75 4.58 4.15 2ok9A1 CYS 45 HB2 0.06 -0.02 -0.11 -0.04 2.97 2.86 2ok9A1 CYS 45 HB3 0.03 0.17 -0.29 -0.04 2.97 2.84 2ok9A1 TYR 46 H 0.15 0.43 -0.30 -0.55 8.29 8.03 2ok9A1 TYR 46 HA -0.01 0.02 0.41 -0.75 4.56 4.23 2ok9A1 TYR 46 HB2 -0.02 -0.01 0.13 -0.04 3.06 3.12 2ok9A1 TYR 46 HB3 -0.02 0.18 0.27 -0.04 2.98 3.37 2ok9A1 TYR 46 HD2 -0.02 0.10 -0.15 -0.04 7.15 7.04 2ok9A1 TYR 46 HE2 -0.01 -0.04 -0.15 -0.04 6.85 6.61 2ok9A1 VAL 47 H 0.20 0.74 0.01 -0.55 8.24 8.64 2ok9A1 VAL 47 HA 0.15 -0.01 0.38 -0.75 4.13 3.90 2ok9A1 VAL 47 HB 0.06 0.23 0.22 -0.04 2.12 2.59 2ok9A1 VAL 47 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 2ok9A1 VAL 47 HG23 0.08 0.04 0.05 -0.04 0.95 1.07 2ok9A1 HIS 48 H 0.08 0.67 -0.13 -0.55 8.41 8.49 2ok9A1 HIS 48 HA -0.14 -0.03 0.33 -0.75 4.63 4.04 2ok9A1 HIS 48 HB2 -0.13 -0.02 0.04 -0.04 3.26 3.11 2ok9A1 HIS 48 HB3 -0.17 0.13 0.15 -0.04 3.20 3.27 2ok9A1 HIS 48 HD2 -0.12 0.38 -0.22 -0.04 6.97 6.96 2ok9A1 HIS 48 HE1 -0.26 -0.01 -0.10 -0.04 7.75 7.34 2ok9A1 LYS 49 H -0.10 0.71 -0.13 -0.55 8.42 8.34 2ok9A1 LYS 49 HA -0.35 0.01 0.59 -0.75 4.32 3.81 2ok9A1 LYS 49 HB2 -0.16 0.08 0.17 -0.04 1.87 1.92 2ok9A1 LYS 49 HB3 -0.11 -0.11 0.01 -0.04 1.79 1.55 2ok9A1 LYS 49 HG2 -0.08 -0.09 0.03 -0.04 1.46 1.28 2ok9A1 LYS 49 HG3 -0.03 0.12 0.01 -0.04 1.46 1.52 2ok9A1 LYS 49 HD2 -0.02 0.00 -0.12 -0.04 1.69 1.51 2ok9A1 LYS 49 HD3 -0.01 -0.12 -0.04 -0.04 1.68 1.47 2ok9A1 LYS 49 HE2 0.05 -0.15 0.05 -0.04 2.99 2.91 2ok9A1 LYS 49 HE3 0.04 -0.00 0.12 -0.04 2.99 3.11 2ok9A1 CYS 50 H -0.17 0.68 -0.02 -0.55 8.50 8.44 2ok9A1 CYS 50 HA -0.10 -0.08 0.44 -0.75 4.58 4.09 2ok9A1 CYS 50 HB2 -0.05 0.22 0.27 -0.04 2.97 3.37 2ok9A1 CYS 50 HB3 -0.04 -0.06 0.04 -0.04 2.97 2.88 2ok9A1 CYS 51 H -0.12 0.62 -0.20 -0.55 8.50 8.25 2ok9A1 CYS 51 HA -0.02 -0.04 0.31 -0.75 4.58 4.07 2ok9A1 CYS 51 HB2 -0.09 0.06 0.08 -0.04 2.97 2.99 2ok9A1 CYS 51 HB3 -0.25 0.20 0.13 -0.04 2.97 3.01 2ok9A1 TYR 52 H -0.11 0.45 -0.25 -0.55 8.29 7.83 2ok9A1 TYR 52 HA -0.10 -0.05 0.42 -0.75 4.56 4.08 2ok9A1 TYR 52 HB2 -0.12 0.23 0.24 -0.04 3.06 3.37 2ok9A1 TYR 52 HB3 -0.07 -0.09 0.03 -0.04 2.98 2.81 2ok9A1 TYR 52 HD2 -0.13 -0.03 -0.04 -0.04 7.15 6.90 2ok9A1 TYR 52 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.71 2ok9A1 LYS 53 H 0.03 0.47 -0.11 -0.55 8.42 8.26 2ok9A1 LYS 53 HA 0.02 -0.03 0.39 -0.75 4.32 3.94 2ok9A1 LYS 53 HB2 -0.02 0.25 0.23 -0.04 1.87 2.29 2ok9A1 LYS 53 HB3 -0.01 -0.07 -0.00 -0.04 1.79 1.67 2ok9A1 LYS 53 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.45 2ok9A1 LYS 53 HG3 -0.02 0.08 0.07 -0.04 1.46 1.55 2ok9A1 LYS 53 HD2 -0.05 -0.03 0.07 -0.04 1.69 1.64 2ok9A1 LYS 53 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 2ok9A1 LYS 53 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 2ok9A1 LYS 53 HE3 -0.05 0.04 0.01 -0.04 2.99 2.94 2ok9A1 LYS 57 H 0.01 0.38 -0.37 -0.55 8.42 7.88 2ok9A1 LYS 57 HA -0.00 -0.04 0.33 -0.75 4.32 3.85 2ok9A1 LYS 57 HB2 0.01 0.32 0.11 -0.04 1.87 2.26 2ok9A1 LYS 57 HB3 -0.00 -0.12 0.01 -0.04 1.79 1.65 2ok9A1 LYS 57 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.38 2ok9A1 LYS 57 HG3 -0.00 0.06 0.02 -0.04 1.46 1.50 2ok9A1 LYS 57 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.67 2ok9A1 LYS 57 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.59 2ok9A1 LYS 57 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.90 2ok9A1 LYS 57 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2ok9A1 LEU 58 H 0.00 0.65 -0.41 -0.55 8.37 8.07 2ok9A1 LEU 58 HA -0.02 -0.05 0.57 -0.75 4.35 4.10 2ok9A1 LEU 58 HB2 -0.06 0.14 0.17 -0.04 1.64 1.86 2ok9A1 LEU 58 HB3 -0.05 -0.17 -0.04 -0.04 1.64 1.34 2ok9A1 LEU 58 HG 0.01 0.20 0.10 -0.04 1.64 1.91 2ok9A1 LEU 58 HD13 -0.16 -0.04 -0.03 -0.04 0.93 0.67 2ok9A1 LEU 58 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 2ok9A1 THR 59 H -0.02 0.20 0.19 -0.55 8.28 8.10 2ok9A1 THR 59 HA -0.02 0.13 0.83 -0.75 4.39 4.59 2ok9A1 THR 59 HB -0.01 0.15 -0.10 -0.04 4.32 4.32 2ok9A1 THR 59 HG23 -0.01 -0.01 0.09 -0.04 1.22 1.25 2ok9A1 GLY 60 H -0.02 0.18 0.14 -0.55 8.43 8.19 2ok9A1 GLY 60 HA2 -0.01 0.03 0.33 -0.51 4.01 3.86 2ok9A1 GLY 60 HA3 -0.01 0.18 0.98 -0.51 4.01 4.65 2ok9A1 CYS 61 H -0.02 0.25 0.02 -0.55 8.50 8.20 2ok9A1 CYS 61 HA -0.01 0.07 0.43 -0.75 4.58 4.32 2ok9A1 CYS 61 HB2 0.00 0.03 -0.03 -0.04 2.97 2.93 2ok9A1 CYS 61 HB3 -0.00 0.12 -0.15 -0.04 2.97 2.90 2ok9A1 ASN 67 H -0.02 0.15 0.12 -0.55 8.53 8.23 2ok9A1 ASN 67 HA -0.06 0.26 0.75 -0.75 4.76 4.96 2ok9A1 ASN 67 HB2 -0.02 0.11 0.09 -0.04 2.88 3.02 2ok9A1 ASN 67 HB3 -0.01 -0.01 0.22 -0.04 2.79 2.95 2ok9A1 ASN 67 HD21 -0.00 0.03 0.05 -0.04 7.03 7.07 2ok9A1 ASN 67 HD22 -0.01 0.11 0.05 -0.04 7.74 7.85 2ok9A1 PRO 68 HA -0.23 0.13 0.34 -0.51 4.44 4.16 2ok9A1 PRO 68 HB2 -0.70 0.01 0.03 -0.04 2.28 1.59 2ok9A1 PRO 68 HB3 -1.84 0.06 0.07 -0.04 2.02 0.27 2ok9A1 PRO 68 HG2 -0.41 0.12 0.10 -0.04 2.03 1.80 2ok9A1 PRO 68 HG3 -0.39 0.03 0.02 -0.04 2.03 1.66 2ok9A1 PRO 68 HD2 -0.15 0.06 0.25 -0.04 3.68 3.79 2ok9A1 PRO 68 HD3 -0.13 0.47 0.39 -0.04 3.65 4.34 2ok9A1 LYS 69 H -0.07 -0.00 -0.30 -0.55 8.42 7.49 2ok9A1 LYS 69 HA 0.04 0.13 0.59 -0.75 4.32 4.33 2ok9A1 LYS 70 H -0.01 -0.02 -0.01 -0.55 8.42 7.83 2ok9A1 LYS 70 HA 0.01 0.11 0.64 -0.75 4.32 4.32 2ok9A1 ASP 71 H 0.00 0.23 0.08 -0.55 8.40 8.17 2ok9A1 ASP 71 HA 0.02 -0.06 0.51 -0.75 4.63 4.35 2ok9A1 ASP 71 HB2 0.02 0.26 0.12 -0.04 2.71 3.07 2ok9A1 ASP 71 HB3 0.06 0.05 -0.01 -0.04 2.70 2.76 2ok9A1 ARG 72 H 0.02 0.03 0.27 -0.55 8.46 8.23 2ok9A1 ARG 72 HA -0.07 0.26 0.67 -0.75 4.34 4.44 2ok9A1 ARG 72 HB2 0.02 -0.06 0.11 -0.04 1.90 1.93 2ok9A1 ARG 72 HB3 0.03 -0.01 0.12 -0.04 1.80 1.90 2ok9A1 ARG 72 HG2 0.04 -0.02 0.03 -0.04 1.67 1.68 2ok9A1 ARG 72 HG3 -0.00 0.11 0.10 -0.04 1.67 1.84 2ok9A1 ARG 72 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 2ok9A1 ARG 72 HD3 -0.11 -0.02 0.03 -0.04 3.22 3.08 2ok9A1 TYR 73 H -0.27 0.28 0.24 -0.55 8.29 8.00 2ok9A1 TYR 73 HA 0.06 0.08 0.60 -0.75 4.56 4.55 2ok9A1 TYR 73 HB2 0.07 -0.12 0.10 -0.04 3.06 3.07 2ok9A1 TYR 73 HB3 0.05 0.11 -0.19 -0.04 2.98 2.91 2ok9A1 TYR 73 HD2 0.12 0.03 -0.47 -0.04 7.15 6.79 2ok9A1 TYR 73 HE2 0.13 0.03 -0.18 -0.04 6.85 6.80 2ok9A1 SER 74 H 0.28 0.13 0.17 -0.55 8.46 8.49 2ok9A1 SER 74 HA 0.14 0.24 1.04 -0.75 4.49 5.15 2ok9A1 SER 74 HB2 0.08 0.04 -0.03 -0.04 3.95 4.00 2ok9A1 SER 74 HB3 0.10 -0.06 0.07 -0.04 3.93 4.01 2ok9A1 TYR 75 H -0.09 0.41 0.26 -0.55 8.29 8.32 2ok9A1 TYR 75 HA 0.10 -0.12 0.87 -0.75 4.56 4.65 2ok9A1 TYR 75 HB2 0.11 0.06 -0.19 -0.04 3.06 3.00 2ok9A1 TYR 75 HB3 0.21 -0.02 -0.23 -0.04 2.98 2.90 2ok9A1 TYR 75 HD2 0.23 0.14 -0.25 -0.04 7.15 7.24 2ok9A1 TYR 75 HE2 0.01 -0.00 -0.14 -0.04 6.85 6.68 2ok9A1 SER 76 H 0.23 0.84 0.37 -0.55 8.46 9.36 2ok9A1 SER 76 HA 0.01 0.20 0.96 -0.75 4.49 4.91 2ok9A1 SER 76 HB2 0.06 0.01 0.01 -0.04 3.95 3.99 2ok9A1 SER 76 HB3 0.10 0.01 0.06 -0.04 3.93 4.06 2ok9A1 TRP 77 H 0.24 0.20 0.03 -0.55 7.97 7.89 2ok9A1 TRP 77 HA 0.12 0.28 0.69 -0.75 4.62 4.95 2ok9A1 TRP 77 HB2 0.12 0.04 -0.08 -0.04 3.23 3.27 2ok9A1 TRP 77 HB3 0.02 -0.01 0.17 -0.04 3.23 3.37 2ok9A1 TRP 77 HD1 0.02 -0.01 0.06 -0.04 7.22 7.25 2ok9A1 TRP 77 HE1 0.02 0.04 -0.01 -0.04 10.20 10.21 2ok9A1 TRP 77 HE3 0.11 0.03 -0.35 -0.04 7.59 7.34 2ok9A1 TRP 77 HZ2 0.01 0.08 -0.03 -0.04 7.44 7.46 2ok9A1 TRP 77 HZ3 0.01 -0.01 -0.32 -0.04 7.13 6.76 2ok9A1 TRP 77 HH2 0.00 0.20 -0.22 -0.04 7.19 7.13 2ok9A1 LYS 78 H -0.03 0.44 -0.04 -0.55 8.42 8.23 2ok9A1 LYS 78 HA -0.14 0.09 0.85 -0.75 4.32 4.37 2ok9A1 LYS 78 HB2 -0.02 -0.06 -0.01 -0.04 1.87 1.75 2ok9A1 LYS 78 HB3 -0.07 0.07 0.05 -0.04 1.79 1.81 2ok9A1 LYS 78 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 2ok9A1 LYS 78 HG3 -0.03 0.01 -0.04 -0.04 1.46 1.36 2ok9A1 LYS 78 HD2 -0.07 0.02 -0.18 -0.04 1.69 1.42 2ok9A1 LYS 78 HD3 -0.13 0.11 -0.71 -0.04 1.68 0.90 2ok9A1 LYS 78 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.83 2ok9A1 LYS 78 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.86 2ok9A1 ASP 79 H -0.24 0.16 0.14 -0.55 8.40 7.92 2ok9A1 ASP 79 HA -0.23 0.02 0.30 -0.75 4.63 3.97 2ok9A1 ASP 79 HB2 -0.15 -0.04 -0.38 -0.04 2.71 2.10 2ok9A1 ASP 79 HB3 -0.17 0.08 0.20 -0.04 2.70 2.77 2ok9A1 LYS 80 H -0.98 0.06 -0.28 -0.55 8.42 6.67 2ok9A1 LYS 80 HA -2.71 -0.01 0.14 -0.75 4.32 1.00 2ok9A1 LYS 80 HB2 -0.27 0.16 -0.15 -0.04 1.87 1.56 2ok9A1 LYS 80 HB3 -0.16 0.05 0.16 -0.04 1.79 1.80 2ok9A1 LYS 80 HG2 0.09 0.01 -0.00 -0.04 1.46 1.51 2ok9A1 LYS 80 HG3 -0.17 -0.11 -0.16 -0.04 1.46 0.99 2ok9A1 LYS 80 HD2 0.12 0.07 0.00 -0.04 1.69 1.84 2ok9A1 LYS 80 HD3 0.11 -0.02 -0.02 -0.04 1.68 1.71 2ok9A1 LYS 80 HE2 -0.04 -0.06 -0.08 -0.04 2.99 2.77 2ok9A1 LYS 80 HE3 -0.03 0.05 -0.05 -0.04 2.99 2.92 2ok9A1 THR 81 H -1.08 0.05 -0.54 -0.55 8.28 6.17 2ok9A1 THR 81 HA -0.17 0.12 0.69 -0.75 4.39 4.27 2ok9A1 THR 81 HB -0.20 0.20 -0.03 -0.04 4.32 4.26 2ok9A1 THR 81 HG23 -0.04 -0.02 -0.21 -0.04 1.22 0.91 2ok9A1 ILE 82 H 0.17 0.18 0.05 -0.55 8.25 8.10 2ok9A1 ILE 82 HA 0.44 0.17 0.60 -0.75 4.18 4.63 2ok9A1 ILE 82 HB 0.05 -0.00 0.15 -0.04 1.89 2.05 2ok9A1 ILE 82 HG12 0.25 0.01 -0.06 -0.04 1.49 1.65 2ok9A1 ILE 82 HG13 0.44 -0.01 -0.02 -0.04 1.21 1.58 2ok9A1 ILE 82 HG23 -0.25 -0.02 -0.19 -0.04 0.93 0.44 2ok9A1 ILE 82 HD13 -0.08 0.03 0.00 -0.04 0.88 0.80 2ok9A1 VAL 83 H 0.28 0.86 0.35 -0.55 8.24 9.18 2ok9A1 VAL 83 HA 0.06 0.20 0.91 -0.75 4.13 4.55 2ok9A1 VAL 83 HB 0.10 -0.18 0.13 -0.04 2.12 2.13 2ok9A1 VAL 83 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 2ok9A1 VAL 83 HG23 0.01 0.07 -0.14 -0.04 0.95 0.85 2ok9A1 CYS 84 H 0.04 0.24 0.04 -0.55 8.50 8.28 2ok9A1 CYS 84 HA 0.13 -0.03 0.55 -0.75 4.58 4.48 2ok9A1 CYS 84 HB2 -0.01 0.04 0.15 -0.04 2.97 3.11 2ok9A1 CYS 84 HB3 -0.04 0.02 0.04 -0.04 2.97 2.95 2ok9A1 GLY 85 H 0.14 0.21 0.46 -0.55 8.43 8.68 2ok9A1 GLY 85 HA2 0.05 0.16 0.63 -0.51 4.01 4.34 2ok9A1 GLY 85 HA3 0.07 -0.06 0.26 -0.51 4.01 3.77 2ok9A1 GLU 86 H 0.05 0.13 0.09 -0.55 8.60 8.33 2ok9A1 GLU 86 HA 0.04 -0.04 0.35 -0.75 4.29 3.89 2ok9A1 GLU 86 HB2 -0.02 0.07 -0.00 -0.04 2.09 2.09 2ok9A1 GLU 86 HB3 -0.01 0.04 -0.17 -0.04 1.99 1.81 2ok9A1 GLU 86 HG2 0.07 0.02 0.00 -0.04 2.34 2.40 2ok9A1 GLU 86 HG3 0.05 -0.08 0.12 -0.04 2.34 2.39 2ok9A1 ASN 87 H 0.02 -0.05 0.23 -0.55 8.53 8.18 2ok9A1 ASN 88 H 0.01 -0.12 0.12 -0.55 8.53 8.00 2ok9A1 ASN 88 HA 0.00 0.17 0.47 -0.75 4.76 4.65 2ok9A1 ASN 88 HB2 0.02 0.07 0.14 -0.04 2.88 3.07 2ok9A1 ASN 88 HB3 0.02 -0.08 0.14 -0.04 2.79 2.83 2ok9A1 ASN 88 HD21 0.00 0.04 0.03 -0.04 7.03 7.07 2ok9A1 ASN 88 HD22 0.01 0.08 0.09 -0.04 7.74 7.87 2ok9A1 PRO 90 HA -0.01 0.12 0.34 -0.51 4.44 4.38 2ok9A1 PRO 90 HB2 -0.01 -0.09 0.20 -0.04 2.28 2.35 2ok9A1 PRO 90 HB3 -0.01 0.09 0.11 -0.04 2.02 2.17 2ok9A1 PRO 90 HG2 -0.00 0.05 0.14 -0.04 2.03 2.17 2ok9A1 PRO 90 HG3 -0.00 0.11 0.15 -0.04 2.03 2.25 2ok9A1 PRO 90 HD2 -0.00 0.05 0.23 -0.04 3.68 3.91 2ok9A1 PRO 90 HD3 -0.00 0.22 0.32 -0.04 3.65 4.14 2ok9A1 CYS 91 H -0.01 0.17 -0.05 -0.55 8.50 8.07 2ok9A1 CYS 91 HA -0.02 0.09 0.29 -0.75 4.58 4.18 2ok9A1 CYS 91 HB2 -0.01 0.13 0.02 -0.04 2.97 3.06 2ok9A1 CYS 91 HB3 -0.01 -0.02 -0.14 -0.04 2.97 2.76 2ok9A1 LEU 92 H -0.01 0.08 -0.29 -0.55 8.37 7.60 2ok9A1 LEU 92 HA -0.02 0.09 0.32 -0.75 4.35 3.99 2ok9A1 LEU 92 HB2 0.01 -0.03 0.05 -0.04 1.64 1.63 2ok9A1 LEU 92 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 2ok9A1 LEU 92 HG 0.03 -0.05 -0.02 -0.04 1.64 1.57 2ok9A1 LEU 92 HD13 0.08 -0.01 0.06 -0.04 0.93 1.02 2ok9A1 LEU 92 HD23 0.13 0.01 -0.14 -0.04 0.89 0.85 2ok9A1 LYS 93 H -0.04 0.69 -0.28 -0.55 8.42 8.23 2ok9A1 LYS 93 HA -0.11 -0.07 0.33 -0.75 4.32 3.72 2ok9A1 LYS 93 HB2 -0.03 0.02 -0.31 -0.04 1.87 1.51 2ok9A1 LYS 93 HB3 -0.03 0.19 0.05 -0.04 1.79 1.96 2ok9A1 LYS 93 HG2 -0.02 -0.00 -0.12 -0.04 1.46 1.28 2ok9A1 LYS 93 HG3 -0.04 -0.05 -0.32 -0.04 1.46 1.02 2ok9A1 LYS 93 HD2 -0.05 -0.19 -0.03 -0.04 1.69 1.38 2ok9A1 LYS 93 HD3 -0.02 0.32 -0.10 -0.04 1.68 1.83 2ok9A1 LYS 93 HE2 -0.02 -0.08 -0.05 -0.04 2.99 2.79 2ok9A1 LYS 93 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 2ok9A1 GLU 94 H -0.05 0.81 -0.03 -0.55 8.60 8.78 2ok9A1 GLU 94 HA -0.03 -0.01 0.29 -0.75 4.29 3.77 2ok9A1 GLU 94 HB2 -0.03 0.07 0.13 -0.04 2.09 2.23 2ok9A1 GLU 94 HB3 -0.02 0.02 -0.12 -0.04 1.99 1.83 2ok9A1 GLU 94 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 2ok9A1 GLU 94 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 2ok9A1 LEU 95 H -0.07 0.78 -0.13 -0.55 8.37 8.39 2ok9A1 LEU 95 HA 0.02 0.02 0.34 -0.75 4.35 3.98 2ok9A1 LEU 95 HB2 -0.07 -0.03 -0.01 -0.04 1.64 1.49 2ok9A1 LEU 95 HB3 -0.08 0.03 0.14 -0.04 1.64 1.69 2ok9A1 LEU 95 HG 0.19 -0.01 -0.25 -0.04 1.64 1.52 2ok9A1 LEU 95 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2ok9A1 LEU 95 HD23 0.11 0.02 -0.15 -0.04 0.89 0.83 2ok9A1 CYS 96 H -0.41 0.81 -0.12 -0.55 8.50 8.23 2ok9A1 CYS 96 HA -0.60 -0.03 0.32 -0.75 4.58 3.51 2ok9A1 CYS 96 HB2 -1.14 -0.03 0.07 -0.04 2.97 1.83 2ok9A1 CYS 96 HB3 -0.33 0.19 0.22 -0.04 2.97 3.01 2ok9A1 GLU 97 H -0.11 0.80 -0.10 -0.55 8.60 8.65 2ok9A1 GLU 97 HA -0.04 -0.06 0.39 -0.75 4.29 3.82 2ok9A1 GLU 97 HB2 -0.03 0.20 0.15 -0.04 2.09 2.37 2ok9A1 GLU 97 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.87 2ok9A1 GLU 97 HG2 -0.05 0.21 -0.01 -0.04 2.34 2.45 2ok9A1 GLU 97 HG3 -0.03 -0.03 -0.04 -0.04 2.34 2.20 2ok9A1 CYS 98 H 0.02 0.70 -0.18 -0.55 8.50 8.48 2ok9A1 CYS 98 HA 0.05 -0.04 0.39 -0.75 4.58 4.24 2ok9A1 CYS 98 HB2 0.18 0.25 0.21 -0.04 2.97 3.57 2ok9A1 CYS 98 HB3 -0.04 -0.05 -0.03 -0.04 2.97 2.82 2ok9A1 ASP 99 H 0.17 0.66 -0.06 -0.55 8.40 8.62 2ok9A1 ASP 99 HA 0.16 -0.01 0.42 -0.75 4.63 4.45 2ok9A1 ASP 99 HB2 0.17 0.11 0.09 -0.04 2.71 3.04 2ok9A1 ASP 99 HB3 0.11 -0.11 -0.00 -0.04 2.70 2.65 2ok9A1 LYS 100 H -0.01 0.75 -0.09 -0.55 8.42 8.51 2ok9A1 LYS 100 HA -0.08 -0.03 0.40 -0.75 4.32 3.85 2ok9A1 LYS 100 HB2 -0.07 -0.04 0.03 -0.04 1.87 1.75 2ok9A1 LYS 100 HB3 -0.03 0.13 0.20 -0.04 1.79 2.05 2ok9A1 LYS 100 HG2 -0.01 -0.03 -0.23 -0.04 1.46 1.14 2ok9A1 LYS 100 HG3 -0.01 -0.09 0.05 -0.04 1.46 1.37 2ok9A1 LYS 100 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 2ok9A1 LYS 100 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2ok9A1 LYS 100 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.89 2ok9A1 LYS 100 HE3 0.02 -0.01 0.11 -0.04 2.99 3.07 2ok9A1 ALA 101 H 0.01 0.83 -0.05 -0.55 8.40 8.64 2ok9A1 ALA 101 HA -0.01 -0.03 0.38 -0.75 4.34 3.92 2ok9A1 ALA 101 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 2ok9A1 VAL 102 H -0.01 0.52 -0.23 -0.55 8.24 7.97 2ok9A1 VAL 102 HA -0.10 0.00 0.42 -0.75 4.13 3.69 2ok9A1 VAL 102 HB -0.27 0.08 0.06 -0.04 2.12 1.95 2ok9A1 VAL 102 HG13 -0.48 0.05 0.02 -0.04 0.97 0.52 2ok9A1 VAL 102 HG23 -0.32 -0.03 -0.18 -0.04 0.95 0.38 2ok9A1 ALA 103 H -0.13 0.64 -0.12 -0.55 8.40 8.23 2ok9A1 ALA 103 HA -0.21 -0.04 0.34 -0.75 4.34 3.68 2ok9A1 ALA 103 HB3 -0.11 0.06 -0.07 -0.04 1.41 1.25 2ok9A1 ILE 104 H -0.06 0.66 -0.17 -0.55 8.25 8.14 2ok9A1 ILE 104 HA -0.02 0.03 0.41 -0.75 4.18 3.84 2ok9A1 ILE 104 HB -0.02 0.09 0.17 -0.04 1.89 2.08 2ok9A1 ILE 104 HG12 0.02 -0.02 0.04 -0.04 1.49 1.49 2ok9A1 ILE 104 HG13 0.00 0.10 0.05 -0.04 1.21 1.32 2ok9A1 ILE 104 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2ok9A1 ILE 104 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 2ok9A1 CYS 105 H -0.06 0.82 -0.02 -0.55 8.50 8.69 2ok9A1 CYS 105 HA -0.04 -0.03 0.36 -0.75 4.58 4.12 2ok9A1 CYS 105 HB2 -0.04 0.06 0.14 -0.04 2.97 3.09 2ok9A1 CYS 105 HB3 -0.08 0.05 0.20 -0.04 2.97 3.10 2ok9A1 LEU 106 H -0.17 0.97 -0.13 -0.55 8.37 8.49 2ok9A1 LEU 106 HA -0.16 -0.11 0.31 -0.75 4.35 3.64 2ok9A1 LEU 106 HB2 -0.35 0.17 0.16 -0.04 1.64 1.58 2ok9A1 LEU 106 HB3 -0.59 -0.08 -0.04 -0.04 1.64 0.88 2ok9A1 LEU 106 HG -0.37 0.19 0.01 -0.04 1.64 1.43 2ok9A1 LEU 106 HD13 -1.18 -0.02 -0.09 -0.04 0.93 -0.41 2ok9A1 LEU 106 HD23 -0.40 -0.04 -0.01 -0.04 0.89 0.39 2ok9A1 ARG 107 H -0.09 0.61 -0.19 -0.55 8.46 8.24 2ok9A1 ARG 107 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 2ok9A1 ARG 107 HB2 -0.02 -0.02 -0.13 -0.04 1.90 1.70 2ok9A1 ARG 107 HB3 -0.02 0.14 0.20 -0.04 1.80 2.09 2ok9A1 ARG 107 HG2 0.01 -0.06 -0.32 -0.04 1.67 1.26 2ok9A1 ARG 107 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.62 2ok9A1 ARG 107 HD2 0.03 -0.07 0.01 -0.04 3.22 3.15 2ok9A1 ARG 107 HD3 0.04 0.28 0.04 -0.04 3.22 3.54 2ok9A1 GLU 108 H -0.02 0.68 -0.03 -0.55 8.60 8.68 2ok9A1 GLU 108 HA 0.00 -0.01 0.39 -0.75 4.29 3.91 2ok9A1 GLU 108 HB2 -0.01 0.10 0.12 -0.04 2.09 2.25 2ok9A1 GLU 108 HB3 -0.00 -0.10 0.07 -0.04 1.99 1.92 2ok9A1 GLU 108 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.28 2ok9A1 GLU 108 HG3 -0.01 0.41 0.05 -0.04 2.34 2.75 2ok9A1 ASN 109 H -0.01 0.56 -0.45 -0.55 8.53 8.08 2ok9A1 ASN 109 HA 0.03 0.13 0.92 -0.75 4.76 5.08 2ok9A1 ASN 109 HB2 0.01 0.14 -0.03 -0.04 2.88 2.96 2ok9A1 ASN 109 HB3 0.04 -0.28 0.12 -0.04 2.79 2.63 2ok9A1 ASN 109 HD21 -0.01 -0.03 -0.11 -0.04 7.03 6.84 2ok9A1 ASN 109 HD22 -0.02 0.11 -0.22 -0.04 7.74 7.57 2ok9A1 LEU 110 H 0.03 0.73 -0.15 -0.55 8.37 8.44 2ok9A1 LEU 110 HA 0.11 -0.04 0.44 -0.75 4.35 4.11 2ok9A1 LEU 110 HB2 0.02 0.32 0.25 -0.04 1.64 2.19 2ok9A1 LEU 110 HB3 0.01 -0.06 0.02 -0.04 1.64 1.58 2ok9A1 LEU 110 HG 0.04 0.07 0.03 -0.04 1.64 1.74 2ok9A1 LEU 110 HD13 -0.00 0.00 0.13 -0.04 0.93 1.01 2ok9A1 LEU 110 HD23 -0.09 -0.05 0.05 -0.04 0.89 0.76 2ok9A1 GLY 111 H 0.04 0.18 -0.40 -0.55 8.43 7.70 2ok9A1 GLY 111 HA2 0.05 0.08 0.40 -0.51 4.01 4.02 2ok9A1 GLY 111 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 2ok9A1 THR 112 H 0.09 0.36 -0.24 -0.55 8.28 7.93 2ok9A1 THR 112 HA 0.08 0.26 0.93 -0.75 4.39 4.90 2ok9A1 THR 112 HB 0.08 -0.05 0.20 -0.04 4.32 4.51 2ok9A1 THR 112 HG23 0.05 0.00 -0.06 -0.04 1.22 1.17 2ok9A1 TYR 113 H 0.21 0.39 -0.33 -0.55 8.29 8.01 2ok9A1 TYR 113 HA 0.13 -0.12 0.48 -0.75 4.56 4.30 2ok9A1 TYR 113 HB2 0.01 0.03 0.15 -0.04 3.06 3.21 2ok9A1 TYR 113 HB3 0.02 0.11 0.15 -0.04 2.98 3.22 2ok9A1 TYR 113 HD2 -0.07 -0.04 -0.21 -0.04 7.15 6.80 2ok9A1 TYR 113 HE2 -0.43 0.03 -0.10 -0.04 6.85 6.31 2ok9A1 ASN 114 H 0.11 0.11 0.19 -0.55 8.53 8.39 2ok9A1 ASN 114 HA 0.04 0.22 0.96 -0.75 4.76 5.24 2ok9A1 ASN 114 HB2 0.04 0.17 0.02 -0.04 2.88 3.06 2ok9A1 ASN 114 HB3 -0.31 -0.08 0.17 -0.04 2.79 2.53 2ok9A1 ASN 114 HD21 -0.13 0.01 0.02 -0.04 7.03 6.89 2ok9A1 ASN 114 HD22 -0.06 0.06 0.01 -0.04 7.74 7.70 2ok9A1 LYS 115 H 0.07 0.27 0.10 -0.55 8.42 8.31 2ok9A1 LYS 115 HA 0.09 0.10 0.39 -0.75 4.32 4.15 2ok9A1 LYS 115 HB2 0.04 0.02 0.07 -0.04 1.87 1.95 2ok9A1 LYS 115 HB3 0.08 0.05 0.12 -0.04 1.79 1.99 2ok9A1 LYS 115 HG2 0.36 -0.02 -0.00 -0.04 1.46 1.76 2ok9A1 LYS 115 HG3 0.12 0.04 0.06 -0.04 1.46 1.64 2ok9A1 LYS 115 HD2 0.12 0.01 0.02 -0.04 1.69 1.81 2ok9A1 LYS 115 HD3 0.09 0.02 -0.01 -0.04 1.68 1.74 2ok9A1 LYS 115 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 2ok9A1 LYS 115 HE3 0.05 0.02 0.01 -0.04 2.99 3.03 2ok9A1 LEU 116 H -0.21 0.04 -0.41 -0.55 8.37 7.25 2ok9A1 LEU 116 HA -0.10 0.14 0.40 -0.75 4.35 4.04 2ok9A1 LEU 116 HB2 -0.40 -0.03 0.01 -0.04 1.64 1.18 2ok9A1 LEU 116 HB3 -0.22 0.05 0.10 -0.04 1.64 1.53 2ok9A1 LEU 116 HG -0.13 -0.00 0.02 -0.04 1.64 1.49 2ok9A1 LEU 116 HD13 -0.06 0.01 0.03 -0.04 0.93 0.87 2ok9A1 LEU 116 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.72 2ok9A1 TYR 117 H -0.37 0.40 -0.41 -0.55 8.29 7.36 2ok9A1 TYR 117 HA -0.20 0.19 0.78 -0.75 4.56 4.58 2ok9A1 TYR 117 HB2 -1.54 0.14 0.12 -0.04 3.06 1.74 2ok9A1 TYR 117 HB3 -0.95 -0.27 0.18 -0.04 2.98 1.90 2ok9A1 TYR 117 HD2 -0.24 0.03 0.05 -0.04 7.15 6.95 2ok9A1 TYR 117 HE2 -0.06 0.04 -0.01 -0.04 6.85 6.78 2ok9A1 ARG 118 H -0.21 0.36 -0.10 -0.55 8.46 7.95 2ok9A1 ARG 118 HA -0.26 0.24 0.74 -0.75 4.34 4.30 2ok9A1 ARG 118 HB2 -0.33 0.09 0.20 -0.04 1.90 1.82 2ok9A1 ARG 118 HB3 -1.27 -0.00 0.10 -0.04 1.80 0.59 2ok9A1 ARG 118 HG2 -0.03 0.13 0.13 -0.04 1.67 1.86 2ok9A1 ARG 118 HG3 0.01 -0.16 0.18 -0.04 1.67 1.66 2ok9A1 ARG 118 HD2 0.01 -0.04 0.12 -0.04 3.22 3.27 2ok9A1 ARG 118 HD3 -0.14 0.03 0.07 -0.04 3.22 3.13 2ok9A1 TYR 119 H -0.25 0.70 0.29 -0.55 8.29 8.49 2ok9A1 TYR 119 HA 0.02 -0.03 0.28 -0.75 4.56 4.08 2ok9A1 TYR 119 HB2 -0.01 0.11 0.14 -0.04 3.06 3.26 2ok9A1 TYR 119 HB3 -0.01 -0.08 0.11 -0.04 2.98 2.96 2ok9A1 TYR 119 HD2 0.02 0.05 -0.08 -0.04 7.15 7.09 2ok9A1 TYR 119 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.79 2ok9A1 HIS 120 H 0.09 0.14 -0.26 -0.55 8.41 7.84 2ok9A1 HIS 120 HA -0.01 0.04 0.36 -0.75 4.63 4.27 2ok9A1 HIS 120 HB2 -0.04 0.14 0.10 -0.04 3.26 3.42 2ok9A1 HIS 120 HB3 -0.04 0.19 -0.00 -0.04 3.20 3.30 2ok9A1 HIS 120 HD2 0.13 0.02 0.04 -0.04 6.97 7.11 2ok9A1 HIS 120 HE1 0.10 0.27 -0.39 -0.04 7.75 7.69 2ok9A1 LEU 121 H -0.57 0.09 0.12 -0.55 8.37 7.46 2ok9A1 LEU 121 HA -0.21 0.07 0.46 -0.75 4.35 3.91 2ok9A1 LEU 121 HB2 -1.36 -0.04 0.09 -0.04 1.64 0.29 2ok9A1 LEU 121 HB3 -0.73 -0.05 0.02 -0.04 1.64 0.84 2ok9A1 LEU 121 HG -0.39 0.10 0.08 -0.04 1.64 1.39 2ok9A1 LEU 121 HD13 -0.67 -0.01 0.02 -0.04 0.93 0.23 2ok9A1 LEU 121 HD23 -0.20 0.01 -0.01 -0.04 0.89 0.64 2ok9A1 LYS 122 H -0.09 0.10 0.11 -0.55 8.42 7.99 2ok9A1 LYS 122 HA 0.08 0.15 0.26 -0.75 4.32 4.06 2ok9A1 LYS 122 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 2ok9A1 LYS 122 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.80 2ok9A1 LYS 122 HG2 0.05 0.03 -0.29 -0.04 1.46 1.21 2ok9A1 LYS 122 HG3 0.05 0.06 -0.06 -0.04 1.46 1.47 2ok9A1 LYS 122 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.59 2ok9A1 LYS 122 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2ok9A1 LYS 122 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 2ok9A1 LYS 122 HE3 0.03 0.04 -0.05 -0.04 2.99 2.98 2ok9A1 PRO 123 HA 0.11 0.10 0.42 -0.51 4.44 4.56 2ok9A1 PRO 123 HB2 0.30 -0.01 0.01 -0.04 2.28 2.53 2ok9A1 PRO 123 HB3 0.19 0.04 0.04 -0.04 2.02 2.26 2ok9A1 PRO 123 HG2 -0.01 0.04 0.04 -0.04 2.03 2.07 2ok9A1 PRO 123 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 2ok9A1 PRO 123 HD2 -0.25 0.03 -0.02 -0.04 3.68 3.40 2ok9A1 PRO 123 HD3 -0.06 0.06 0.13 -0.04 3.65 3.73 2ok9A1 PHE 125 H 0.16 0.09 -0.52 -0.55 8.34 7.51 2ok9A1 PHE 125 HA 0.02 0.03 0.31 -0.75 4.62 4.23 2ok9A1 PHE 125 HB2 -0.27 0.16 0.01 -0.04 3.15 3.01 2ok9A1 PHE 125 HB3 -0.02 -0.03 0.13 -0.04 3.06 3.10 2ok9A1 PHE 125 HD2 -0.08 -0.09 -0.12 -0.04 7.28 6.95 2ok9A1 PHE 125 HE2 -0.04 0.00 -0.02 -0.04 7.38 7.28 2ok9A1 PHE 125 HZ -0.03 -0.00 -0.01 -0.04 7.32 7.23 2ok9A1 CYS 126 H 0.19 0.48 -1.23 -0.55 8.50 7.39 2ok9A1 CYS 126 HA 0.17 0.02 0.87 -0.75 4.58 4.89 2ok9A1 CYS 126 HB2 0.12 0.40 0.17 -0.04 2.97 3.61 2ok9A1 CYS 126 HB3 0.09 -0.05 -0.05 -0.04 2.97 2.91 2ok9A1 LYS 127 H 0.06 0.14 0.09 -0.55 8.42 8.15 2ok9A1 LYS 127 HA 0.05 0.03 0.42 -0.75 4.32 4.06 2ok9A1 LYS 127 HB2 0.02 -0.15 0.04 -0.04 1.87 1.75 2ok9A1 LYS 127 HB3 0.02 0.03 0.08 -0.04 1.79 1.88 2ok9A1 LYS 127 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 2ok9A1 LYS 127 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 2ok9A1 LYS 127 HD2 0.03 0.00 0.12 -0.04 1.69 1.81 2ok9A1 LYS 127 HD3 -0.01 0.10 0.03 -0.04 1.68 1.75 2ok9A1 LYS 127 HE2 -0.06 0.06 -0.12 -0.04 2.99 2.83 2ok9A1 LYS 127 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 2ok9A1 LYS 129 H 0.04 0.07 0.19 -0.55 8.42 8.17 2ok9A1 LYS 129 HA 0.05 0.12 0.50 -0.75 4.32 4.23 2ok9A1 LYS 129 HB2 0.03 0.01 0.14 -0.04 1.87 2.02 2ok9A1 LYS 129 HB3 0.03 -0.07 0.11 -0.04 1.79 1.83 2ok9A1 LYS 129 HG2 0.03 0.08 -0.25 -0.04 1.46 1.28 2ok9A1 LYS 129 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 2ok9A1 LYS 129 HD2 0.02 -0.01 0.02 -0.04 1.69 1.69 2ok9A1 LYS 129 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 2ok9A1 LYS 129 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2ok9A1 LYS 129 HE3 0.02 0.07 -0.01 -0.04 2.99 3.02 2ok9A1 ALA 130 H 0.06 0.24 0.08 -0.55 8.40 8.24 2ok9A1 ALA 130 HA 0.15 0.01 0.28 -0.75 4.34 4.03 2ok9A1 ALA 130 HB3 0.19 -0.00 -0.33 -0.04 1.41 1.22 2ok9A1 ASP 131 H 0.16 0.07 0.06 -0.55 8.40 8.14 2ok9A1 ASP 131 HA 0.06 0.03 0.42 -0.75 4.63 4.38 2ok9A1 ASP 131 HB2 0.12 0.02 0.01 -0.04 2.71 2.82 2ok9A1 ASP 131 HB3 0.06 0.03 0.06 -0.04 2.70 2.80 2ok9A1 ASP 132 H 0.03 0.05 0.12 -0.55 8.40 8.06 2ok9A1 ASP 132 HA -0.00 0.05 0.36 -0.75 4.63 4.28 2ok9A1 ASP 132 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.64 2ok9A1 ASP 132 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 2ok9A1 CYS 133 H -0.04 0.10 0.06 -0.55 8.50 8.08 2ok9A1 CYS 133 HA 0.01 0.12 0.16 -0.75 4.58 4.12 2ok9A1 CYS 133 HB2 -0.03 -0.01 0.09 -0.04 2.97 2.98 2ok9A1 CYS 133 HB3 -0.03 0.05 0.08 -0.04 2.97 3.03