============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 8 0.900 40.042 78.671 136.563 -99.200 -91.000 TYR 27 0.840 46.430 75.317 147.688 -99.200 -91.000 PHE 64 1.000 46.184 79.091 143.107 -99.200 -91.000 PHE 72 1.000 58.900 70.612 136.165 -99.200 -91.000 HIS 78 0.900 58.206 74.324 134.033 -99.200 -91.000 HIS 100 0.900 63.165 80.496 126.364 -99.200 -91.000 HIS 117 0.900 48.744 88.636 112.950 -99.200 -91.000 PHE 128 1.000 53.326 90.418 118.835 -99.200 -91.000 PHE 130 1.000 61.616 87.052 123.809 -99.200 -91.000 PHE 142 1.000 57.881 80.189 133.386 -99.200 -91.000 TYR 148 0.840 61.978 66.901 138.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k2xA1 GLY 2 HA2 0.00 -0.11 0.20 -0.51 4.01 3.59 1k2xA1 GLY 2 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 1k2xA1 LYS 3 H 0.00 0.04 0.07 -0.55 8.42 7.98 1k2xA1 LYS 3 HA 0.00 0.09 0.74 -0.75 4.32 4.39 1k2xA1 LYS 3 HB2 0.00 -0.06 0.11 -0.04 1.87 1.87 1k2xA1 LYS 3 HB3 0.00 0.15 0.01 -0.04 1.79 1.91 1k2xA1 LYS 3 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1k2xA1 LYS 3 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 1k2xA1 LYS 3 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 1k2xA1 LYS 3 HD3 0.00 -0.03 0.02 -0.04 1.68 1.62 1k2xA1 LYS 3 HE2 0.00 -0.04 0.02 -0.04 2.99 2.92 1k2xA1 LYS 3 HE3 0.00 0.04 0.02 -0.04 2.99 3.00 1k2xA1 ALA 4 H -0.00 0.11 0.18 -0.55 8.40 8.15 1k2xA1 ALA 4 HA -0.00 0.06 0.56 -0.75 4.34 4.21 1k2xA1 ALA 4 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 1k2xA1 VAL 5 H -0.00 0.25 0.19 -0.55 8.24 8.13 1k2xA1 VAL 5 HA -0.00 0.10 0.62 -0.75 4.13 4.09 1k2xA1 VAL 5 HB -0.00 0.14 -0.26 -0.04 2.12 1.96 1k2xA1 VAL 5 HG13 -0.00 -0.00 -0.11 -0.04 0.97 0.82 1k2xA1 VAL 5 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.81 1k2xA1 ILE 6 H -0.00 0.25 0.15 -0.55 8.25 8.10 1k2xA1 ILE 6 HA -0.01 0.15 0.77 -0.75 4.18 4.34 1k2xA1 ILE 6 HB -0.01 0.03 -0.11 -0.04 1.89 1.77 1k2xA1 ILE 6 HG12 -0.02 -0.03 -0.37 -0.04 1.49 1.03 1k2xA1 ILE 6 HG13 -0.02 0.03 0.03 -0.04 1.21 1.21 1k2xA1 ILE 6 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.82 1k2xA1 ILE 6 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 1k2xA1 ALA 7 H -0.01 0.25 0.16 -0.55 8.40 8.26 1k2xA1 ALA 7 HA -0.01 0.15 0.58 -0.75 4.34 4.31 1k2xA1 ALA 7 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1k2xA1 ILE 8 H -0.02 0.25 0.15 -0.55 8.25 8.08 1k2xA1 ILE 8 HA -0.08 0.17 0.74 -0.75 4.18 4.26 1k2xA1 ILE 8 HB -0.14 0.06 0.04 -0.04 1.89 1.81 1k2xA1 ILE 8 HG12 -0.04 -0.05 -0.02 -0.04 1.49 1.34 1k2xA1 ILE 8 HG13 -0.07 -0.01 -0.28 -0.04 1.21 0.81 1k2xA1 ILE 8 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 1k2xA1 ILE 8 HD13 -0.06 0.02 -0.06 -0.04 0.88 0.74 1k2xA1 HIS 9 H -0.31 0.29 0.18 -0.55 8.41 8.02 1k2xA1 HIS 9 HA -0.10 0.18 0.56 -0.75 4.63 4.51 1k2xA1 HIS 9 HB2 -0.06 -0.03 0.10 -0.04 3.26 3.23 1k2xA1 HIS 9 HB3 -0.05 0.08 -0.09 -0.04 3.20 3.09 1k2xA1 HIS 9 HD2 -0.04 0.03 -0.08 -0.04 6.97 6.84 1k2xA1 HIS 9 HE1 -0.03 0.06 -0.07 -0.04 7.75 7.67 1k2xA1 GLY 10 H -0.02 0.20 0.07 -0.55 8.43 8.14 1k2xA1 GLY 10 HA2 -0.35 0.21 0.78 -0.51 4.01 4.15 1k2xA1 GLY 10 HA3 -0.70 0.05 0.33 -0.51 4.01 3.18 1k2xA1 GLY 11 H 0.40 -0.03 -0.14 -0.55 8.43 8.12 1k2xA1 GLY 11 HA2 0.05 -0.03 0.35 -0.51 4.01 3.87 1k2xA1 GLY 11 HA3 0.10 0.25 0.71 -0.51 4.01 4.57 1k2xA1 ALA 12 H -0.04 0.18 0.17 -0.55 8.40 8.16 1k2xA1 ALA 12 HA -0.03 0.16 0.84 -0.75 4.34 4.56 1k2xA1 ALA 12 HB3 -0.07 0.00 0.05 -0.04 1.41 1.35 1k2xA1 GLY 13 H -0.02 0.29 0.18 -0.55 8.43 8.34 1k2xA1 GLY 13 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 1k2xA1 GLY 13 HA3 -0.00 0.13 0.45 -0.51 4.01 4.08 1k2xA1 ALA 14 H -0.00 0.19 0.09 -0.55 8.40 8.13 1k2xA1 ALA 14 HA -0.01 0.08 0.58 -0.75 4.34 4.23 1k2xA1 ALA 14 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 1k2xA1 ILE 15 H -0.02 0.33 0.19 -0.55 8.25 8.20 1k2xA1 ILE 15 HA -0.04 0.15 0.77 -0.75 4.18 4.31 1k2xA1 ILE 15 HB -0.04 -0.01 0.15 -0.04 1.89 1.95 1k2xA1 ILE 15 HG12 -0.06 0.07 -0.18 -0.04 1.49 1.28 1k2xA1 ILE 15 HG13 -0.03 -0.05 -0.51 -0.04 1.21 0.59 1k2xA1 ILE 15 HG23 -0.10 -0.00 -0.13 -0.04 0.93 0.66 1k2xA1 ILE 15 HD13 -0.05 0.02 -0.06 -0.04 0.88 0.75 1k2xA1 SER 16 H -0.02 0.25 -0.00 -0.55 8.46 8.14 1k2xA1 SER 16 HA -0.01 0.14 0.77 -0.75 4.49 4.64 1k2xA1 SER 16 HB2 -0.01 0.08 -0.03 -0.04 3.95 3.94 1k2xA1 SER 16 HB3 -0.01 0.05 0.12 -0.04 3.93 4.05 1k2xA1 ARG 17 H -0.01 0.24 0.19 -0.55 8.46 8.33 1k2xA1 ARG 17 HA -0.01 0.09 0.35 -0.75 4.34 4.02 1k2xA1 ARG 17 HB2 -0.01 0.05 0.12 -0.04 1.90 2.02 1k2xA1 ARG 17 HB3 -0.00 -0.01 0.11 -0.04 1.80 1.85 1k2xA1 ARG 17 HG2 0.00 0.03 -0.13 -0.04 1.67 1.53 1k2xA1 ARG 17 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1k2xA1 ARG 17 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1k2xA1 ARG 17 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1k2xA1 ALA 18 H -0.00 0.05 -0.13 -0.55 8.40 7.76 1k2xA1 ALA 18 HA 0.00 0.11 0.41 -0.75 4.34 4.11 1k2xA1 ALA 18 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 1k2xA1 GLN 19 H -0.00 0.14 -0.45 -0.55 8.47 7.61 1k2xA1 GLN 19 HA 0.01 0.15 0.68 -0.75 4.36 4.44 1k2xA1 GLN 19 HB2 0.00 0.06 0.04 -0.04 2.15 2.21 1k2xA1 GLN 19 HB3 0.01 -0.00 0.16 -0.04 2.02 2.14 1k2xA1 GLN 19 HG2 0.00 0.04 -0.07 -0.04 2.40 2.33 1k2xA1 GLN 19 HG3 -0.00 -0.12 -0.05 -0.04 2.39 2.18 1k2xA1 GLN 19 HE21 0.00 0.02 0.01 -0.04 6.97 6.95 1k2xA1 GLN 19 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1k2xA1 MET 20 H 0.01 0.47 -0.38 -0.55 8.47 8.02 1k2xA1 MET 20 HA 0.02 0.15 0.99 -0.75 4.52 4.92 1k2xA1 MET 20 HB2 0.00 0.04 0.03 -0.04 2.15 2.19 1k2xA1 MET 20 HB3 0.02 -0.04 0.02 -0.04 2.03 1.99 1k2xA1 MET 20 HG2 0.01 0.00 -0.23 -0.04 2.63 2.37 1k2xA1 MET 20 HG3 -0.01 0.00 -0.15 -0.04 2.56 2.36 1k2xA1 MET 20 HE3 0.07 0.02 -0.14 -0.04 2.10 2.01 1k2xA1 SER 21 H 0.03 0.08 0.19 -0.55 8.46 8.22 1k2xA1 SER 21 HA 0.02 0.28 0.87 -0.75 4.49 4.90 1k2xA1 SER 21 HB2 0.02 0.00 0.18 -0.04 3.95 4.10 1k2xA1 SER 21 HB3 0.02 0.15 0.07 -0.04 3.93 4.13 1k2xA1 LEU 22 H 0.02 0.23 0.17 -0.55 8.37 8.25 1k2xA1 LEU 22 HA 0.03 0.13 0.48 -0.75 4.35 4.23 1k2xA1 LEU 22 HB2 0.02 0.08 0.13 -0.04 1.64 1.83 1k2xA1 LEU 22 HB3 0.02 -0.02 0.15 -0.04 1.64 1.75 1k2xA1 LEU 22 HG 0.02 -0.01 -0.23 -0.04 1.64 1.37 1k2xA1 LEU 22 HD13 0.02 -0.00 0.05 -0.04 0.93 0.96 1k2xA1 LEU 22 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 1k2xA1 GLN 23 H 0.02 0.12 -0.06 -0.55 8.47 8.01 1k2xA1 GLN 23 HA 0.02 0.11 0.42 -0.75 4.36 4.16 1k2xA1 GLN 23 HB2 0.02 -0.02 0.08 -0.04 2.15 2.19 1k2xA1 GLN 23 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 1k2xA1 GLN 23 HG2 0.01 -0.07 0.06 -0.04 2.40 2.36 1k2xA1 GLN 23 HG3 0.01 0.07 0.04 -0.04 2.39 2.46 1k2xA1 GLN 23 HE21 0.01 0.05 -0.02 -0.04 6.97 6.97 1k2xA1 GLN 23 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1k2xA1 GLN 24 H 0.04 0.02 -0.35 -0.55 8.47 7.63 1k2xA1 GLN 24 HA 0.05 0.10 0.46 -0.75 4.36 4.22 1k2xA1 GLN 24 HB2 0.06 -0.00 0.20 -0.04 2.15 2.36 1k2xA1 GLN 24 HB3 0.10 0.08 0.03 -0.04 2.02 2.19 1k2xA1 GLN 24 HG2 0.04 0.07 0.06 -0.04 2.40 2.53 1k2xA1 GLN 24 HG3 0.03 -0.08 0.05 -0.04 2.39 2.35 1k2xA1 GLN 24 HE21 0.03 0.10 0.06 -0.04 6.97 7.11 1k2xA1 GLN 24 HE22 0.03 0.00 0.04 -0.04 7.69 7.73 1k2xA1 GLU 25 H 0.07 0.44 -0.11 -0.55 8.60 8.45 1k2xA1 GLU 25 HA 0.15 0.05 0.46 -0.75 4.29 4.20 1k2xA1 GLU 25 HB2 0.05 0.09 0.21 -0.04 2.09 2.39 1k2xA1 GLU 25 HB3 0.05 -0.04 0.02 -0.04 1.99 1.99 1k2xA1 GLU 25 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1k2xA1 GLU 25 HG3 0.04 0.04 0.01 -0.04 2.34 2.38 1k2xA1 LEU 26 H 0.06 0.57 -0.16 -0.55 8.37 8.30 1k2xA1 LEU 26 HA 0.06 -0.03 0.37 -0.75 4.35 4.00 1k2xA1 LEU 26 HB2 0.03 0.12 0.15 -0.04 1.64 1.90 1k2xA1 LEU 26 HB3 0.03 -0.03 0.04 -0.04 1.64 1.63 1k2xA1 LEU 26 HG 0.04 0.15 0.03 -0.04 1.64 1.82 1k2xA1 LEU 26 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1k2xA1 LEU 26 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 1k2xA1 ARG 27 H 0.05 0.38 -0.35 -0.55 8.46 7.99 1k2xA1 ARG 27 HA -0.03 0.03 0.51 -0.75 4.34 4.09 1k2xA1 ARG 27 HB2 -0.12 0.16 0.14 -0.04 1.90 2.03 1k2xA1 ARG 27 HB3 -0.17 -0.02 0.06 -0.04 1.80 1.64 1k2xA1 ARG 27 HG2 -0.01 0.26 0.14 -0.04 1.67 2.02 1k2xA1 ARG 27 HG3 -0.05 -0.03 0.05 -0.04 1.67 1.59 1k2xA1 ARG 27 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.14 1k2xA1 ARG 27 HD3 -0.05 -0.01 0.04 -0.04 3.22 3.17 1k2xA1 TYR 28 H 0.21 0.35 -0.16 -0.55 8.29 8.13 1k2xA1 TYR 28 HA 0.05 0.08 0.59 -0.75 4.56 4.53 1k2xA1 TYR 28 HB2 0.06 0.14 0.20 -0.04 3.06 3.42 1k2xA1 TYR 28 HB3 0.15 -0.04 0.02 -0.04 2.98 3.07 1k2xA1 TYR 28 HD2 0.04 0.07 0.08 -0.04 7.15 7.30 1k2xA1 TYR 28 HE2 -0.11 0.08 0.02 -0.04 6.85 6.81 1k2xA1 ILE 29 H 0.16 0.51 0.01 -0.55 8.25 8.39 1k2xA1 ILE 29 HA 0.11 0.02 0.39 -0.75 4.18 3.94 1k2xA1 ILE 29 HB 0.07 0.03 0.16 -0.04 1.89 2.11 1k2xA1 ILE 29 HG12 0.10 0.19 0.00 -0.04 1.49 1.74 1k2xA1 ILE 29 HG13 0.06 -0.03 -0.05 -0.04 1.21 1.14 1k2xA1 ILE 29 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 1k2xA1 ILE 29 HD13 0.07 -0.01 -0.02 -0.04 0.88 0.88 1k2xA1 GLU 30 H 0.06 0.76 -0.11 -0.55 8.60 8.76 1k2xA1 GLU 30 HA 0.04 -0.02 0.39 -0.75 4.29 3.95 1k2xA1 GLU 30 HB2 0.01 0.11 0.17 -0.04 2.09 2.34 1k2xA1 GLU 30 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1k2xA1 GLU 30 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 1k2xA1 GLU 30 HG3 0.03 0.04 0.10 -0.04 2.34 2.46 1k2xA1 ALA 31 H 0.06 0.41 -0.30 -0.55 8.40 8.01 1k2xA1 ALA 31 HA 0.06 0.01 0.40 -0.75 4.34 4.05 1k2xA1 ALA 31 HB3 0.11 0.04 0.15 -0.04 1.41 1.67 1k2xA1 LEU 32 H 0.16 0.70 -0.07 -0.55 8.37 8.61 1k2xA1 LEU 32 HA 0.05 0.01 0.41 -0.75 4.35 4.07 1k2xA1 LEU 32 HB2 0.09 0.10 0.13 -0.04 1.64 1.92 1k2xA1 LEU 32 HB3 0.04 -0.08 -0.02 -0.04 1.64 1.54 1k2xA1 LEU 32 HG 0.29 0.13 0.04 -0.04 1.64 2.06 1k2xA1 LEU 32 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.90 1k2xA1 LEU 32 HD23 -0.13 -0.02 -0.10 -0.04 0.89 0.60 1k2xA1 SER 33 H 0.06 0.64 -0.15 -0.55 8.46 8.47 1k2xA1 SER 33 HA 0.02 -0.02 0.37 -0.75 4.49 4.11 1k2xA1 SER 33 HB2 0.04 0.12 0.12 -0.04 3.95 4.19 1k2xA1 SER 33 HB3 0.03 0.07 0.10 -0.04 3.93 4.08 1k2xA1 ALA 34 H 0.04 0.63 -0.13 -0.55 8.40 8.39 1k2xA1 ALA 34 HA 0.02 -0.01 0.36 -0.75 4.34 3.95 1k2xA1 ALA 34 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1k2xA1 ILE 35 H 0.03 0.45 -0.27 -0.55 8.25 7.91 1k2xA1 ILE 35 HA 0.01 0.03 0.43 -0.75 4.18 3.90 1k2xA1 ILE 35 HB 0.00 0.09 0.13 -0.04 1.89 2.07 1k2xA1 ILE 35 HG12 0.02 -0.06 -0.03 -0.04 1.49 1.38 1k2xA1 ILE 35 HG13 0.04 0.06 0.03 -0.04 1.21 1.30 1k2xA1 ILE 35 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1k2xA1 ILE 35 HD13 0.07 0.01 -0.17 -0.04 0.88 0.75 1k2xA1 VAL 36 H 0.01 0.66 -0.02 -0.55 8.24 8.34 1k2xA1 VAL 36 HA -0.01 -0.02 0.40 -0.75 4.13 3.75 1k2xA1 VAL 36 HB -0.00 0.10 0.10 -0.04 2.12 2.28 1k2xA1 VAL 36 HG13 0.01 0.03 0.01 -0.04 0.97 0.97 1k2xA1 VAL 36 HG23 -0.01 -0.03 -0.04 -0.04 0.95 0.83 1k2xA1 GLU 37 H 0.01 0.70 -0.18 -0.55 8.60 8.58 1k2xA1 GLU 37 HA 0.00 -0.02 0.39 -0.75 4.29 3.91 1k2xA1 GLU 37 HB2 0.01 0.15 0.12 -0.04 2.09 2.32 1k2xA1 GLU 37 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 1k2xA1 GLU 37 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 1k2xA1 GLU 37 HG3 0.01 0.20 0.11 -0.04 2.34 2.63 1k2xA1 THR 38 H 0.00 0.48 -0.23 -0.55 8.28 7.99 1k2xA1 THR 38 HA 0.00 0.01 0.45 -0.75 4.39 4.10 1k2xA1 THR 38 HB 0.00 0.17 0.19 -0.04 4.32 4.63 1k2xA1 THR 38 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.05 1k2xA1 GLY 39 H -0.00 0.51 -0.19 -0.55 8.43 8.20 1k2xA1 GLY 39 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.86 1k2xA1 GLY 39 HA3 -0.01 0.05 0.28 -0.51 4.01 3.83 1k2xA1 GLN 40 H -0.00 0.64 -0.08 -0.55 8.47 8.48 1k2xA1 GLN 40 HA -0.00 -0.02 0.37 -0.75 4.36 3.95 1k2xA1 GLN 40 HB2 0.00 0.13 0.18 -0.04 2.15 2.41 1k2xA1 GLN 40 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.93 1k2xA1 GLN 40 HG2 0.00 -0.06 0.03 -0.04 2.40 2.32 1k2xA1 GLN 40 HG3 -0.00 0.18 0.03 -0.04 2.39 2.56 1k2xA1 GLN 40 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1k2xA1 GLN 40 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 1k2xA1 LYS 41 H 0.00 0.61 -0.15 -0.55 8.42 8.33 1k2xA1 LYS 41 HA 0.00 0.00 0.40 -0.75 4.32 3.97 1k2xA1 LYS 41 HB2 0.00 0.14 0.16 -0.04 1.87 2.13 1k2xA1 LYS 41 HB3 0.00 -0.05 -0.03 -0.04 1.79 1.68 1k2xA1 LYS 41 HG2 0.00 -0.06 0.04 -0.04 1.46 1.39 1k2xA1 LYS 41 HG3 0.00 0.17 0.04 -0.04 1.46 1.64 1k2xA1 LYS 41 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1k2xA1 LYS 41 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1k2xA1 LYS 41 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1k2xA1 LYS 41 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1k2xA1 MET 42 H -0.00 0.53 -0.19 -0.55 8.47 8.26 1k2xA1 MET 42 HA 0.00 0.02 0.42 -0.75 4.52 4.21 1k2xA1 MET 42 HB2 -0.00 0.14 0.15 -0.04 2.15 2.40 1k2xA1 MET 42 HB3 -0.00 -0.11 -0.05 -0.04 2.03 1.82 1k2xA1 MET 42 HG2 0.00 -0.05 0.00 -0.04 2.63 2.54 1k2xA1 MET 42 HG3 0.00 0.22 0.06 -0.04 2.56 2.81 1k2xA1 MET 42 HE3 -0.00 -0.01 -0.16 -0.04 2.10 1.89 1k2xA1 LEU 43 H -0.00 0.59 -0.16 -0.55 8.37 8.25 1k2xA1 LEU 43 HA -0.00 0.08 0.38 -0.75 4.35 4.05 1k2xA1 LEU 43 HB2 -0.00 0.14 0.12 -0.04 1.64 1.86 1k2xA1 LEU 43 HB3 -0.00 -0.07 -0.07 -0.04 1.64 1.47 1k2xA1 LEU 43 HG -0.00 0.08 -0.03 -0.04 1.64 1.64 1k2xA1 LEU 43 HD13 -0.00 -0.03 -0.31 -0.04 0.93 0.54 1k2xA1 LEU 43 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 1k2xA1 GLU 44 H 0.00 0.66 -0.06 -0.55 8.60 8.65 1k2xA1 GLU 44 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 1k2xA1 GLU 44 HB2 0.00 0.07 0.13 -0.04 2.09 2.25 1k2xA1 GLU 44 HB3 0.00 0.09 0.11 -0.04 1.99 2.15 1k2xA1 GLU 44 HG2 0.00 0.00 -0.02 -0.04 2.34 2.28 1k2xA1 GLU 44 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 1k2xA1 ALA 45 H 0.00 0.41 -0.38 -0.55 8.40 7.88 1k2xA1 ALA 45 HA 0.00 0.05 0.52 -0.75 4.34 4.16 1k2xA1 ALA 45 HB3 0.00 -0.02 0.11 -0.04 1.41 1.47 1k2xA1 GLY 46 H 0.00 0.50 -0.47 -0.55 8.43 7.91 1k2xA1 GLY 46 HA2 0.00 0.03 0.29 -0.51 4.01 3.82 1k2xA1 GLY 46 HA3 0.00 0.05 0.55 -0.51 4.01 4.10 1k2xA1 GLU 47 H -0.00 0.53 0.00 -0.55 8.60 8.59 1k2xA1 GLU 47 HA 0.00 0.04 0.47 -0.75 4.29 4.05 1k2xA1 GLU 47 HB2 -0.00 -0.02 -0.17 -0.04 2.09 1.86 1k2xA1 GLU 47 HB3 -0.00 -0.13 0.02 -0.04 1.99 1.83 1k2xA1 GLU 47 HG2 0.00 0.16 0.00 -0.04 2.34 2.46 1k2xA1 GLU 47 HG3 0.00 -0.07 -0.00 -0.04 2.34 2.23 1k2xA1 SER 48 H 0.00 0.06 0.16 -0.55 8.46 8.14 1k2xA1 SER 48 HA -0.00 0.21 0.46 -0.75 4.49 4.41 1k2xA1 SER 48 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.01 1k2xA1 SER 48 HB3 0.00 0.17 0.16 -0.04 3.93 4.22 1k2xA1 ALA 49 H -0.00 0.22 0.20 -0.55 8.40 8.28 1k2xA1 ALA 49 HA -0.00 0.15 0.44 -0.75 4.34 4.17 1k2xA1 ALA 49 HB3 -0.00 0.03 0.16 -0.04 1.41 1.55 1k2xA1 LEU 50 H -0.00 0.08 -0.13 -0.55 8.37 7.77 1k2xA1 LEU 50 HA -0.00 0.11 0.42 -0.75 4.35 4.12 1k2xA1 LEU 50 HB2 -0.00 -0.03 0.10 -0.04 1.64 1.67 1k2xA1 LEU 50 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 1k2xA1 LEU 50 HG 0.00 0.02 -0.18 -0.04 1.64 1.44 1k2xA1 LEU 50 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 1k2xA1 LEU 50 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 1k2xA1 ASP 51 H -0.00 0.07 -0.25 -0.55 8.40 7.68 1k2xA1 ASP 51 HA 0.00 0.07 0.39 -0.75 4.63 4.34 1k2xA1 ASP 51 HB2 0.00 0.02 0.10 -0.04 2.71 2.78 1k2xA1 ASP 51 HB3 0.00 0.05 -0.03 -0.04 2.70 2.67 1k2xA1 VAL 52 H -0.00 0.52 -0.24 -0.55 8.24 7.96 1k2xA1 VAL 52 HA -0.01 0.04 0.45 -0.75 4.13 3.86 1k2xA1 VAL 52 HB -0.01 0.06 0.15 -0.04 2.12 2.28 1k2xA1 VAL 52 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1k2xA1 VAL 52 HG23 -0.00 0.05 -0.16 -0.04 0.95 0.79 1k2xA1 VAL 53 H -0.01 0.65 0.01 -0.55 8.24 8.35 1k2xA1 VAL 53 HA -0.02 0.04 0.46 -0.75 4.13 3.86 1k2xA1 VAL 53 HB -0.02 -0.03 0.12 -0.04 2.12 2.14 1k2xA1 VAL 53 HG13 -0.01 0.04 0.11 -0.04 0.97 1.06 1k2xA1 VAL 53 HG23 -0.01 0.03 0.09 -0.04 0.95 1.03 1k2xA1 THR 54 H -0.01 0.48 -0.24 -0.55 8.28 7.96 1k2xA1 THR 54 HA -0.01 -0.00 0.39 -0.75 4.39 4.01 1k2xA1 THR 54 HB -0.00 0.09 0.14 -0.04 4.32 4.51 1k2xA1 THR 54 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1k2xA1 GLU 55 H -0.01 0.58 -0.14 -0.55 8.60 8.49 1k2xA1 GLU 55 HA -0.00 -0.00 0.42 -0.75 4.29 3.96 1k2xA1 GLU 55 HB2 0.00 0.01 0.10 -0.04 2.09 2.15 1k2xA1 GLU 55 HB3 -0.00 0.11 0.14 -0.04 1.99 2.20 1k2xA1 GLU 55 HG2 0.00 0.02 -0.06 -0.04 2.34 2.26 1k2xA1 GLU 55 HG3 -0.00 -0.01 -0.25 -0.04 2.34 2.04 1k2xA1 ALA 56 H -0.02 0.64 -0.08 -0.55 8.40 8.39 1k2xA1 ALA 56 HA -0.02 0.04 0.43 -0.75 4.34 4.03 1k2xA1 ALA 56 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1k2xA1 VAL 57 H -0.03 0.58 -0.17 -0.55 8.24 8.07 1k2xA1 VAL 57 HA -0.07 0.05 0.47 -0.75 4.13 3.83 1k2xA1 VAL 57 HB -0.03 0.12 0.17 -0.04 2.12 2.34 1k2xA1 VAL 57 HG13 -0.04 -0.03 -0.03 -0.04 0.97 0.83 1k2xA1 VAL 57 HG23 -0.08 0.02 0.09 -0.04 0.95 0.94 1k2xA1 ARG 58 H -0.01 0.56 -0.17 -0.55 8.46 8.28 1k2xA1 ARG 58 HA 0.01 -0.10 0.42 -0.75 4.34 3.92 1k2xA1 ARG 58 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 1k2xA1 ARG 58 HB3 0.01 0.15 0.15 -0.04 1.80 2.06 1k2xA1 ARG 58 HG2 0.02 0.01 -0.11 -0.04 1.67 1.55 1k2xA1 ARG 58 HG3 0.02 -0.12 0.02 -0.04 1.67 1.55 1k2xA1 ARG 58 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.13 1k2xA1 ARG 58 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.14 1k2xA1 LEU 59 H 0.00 0.59 -0.19 -0.55 8.37 8.22 1k2xA1 LEU 59 HA 0.02 -0.00 0.45 -0.75 4.35 4.06 1k2xA1 LEU 59 HB2 0.00 0.13 0.16 -0.04 1.64 1.90 1k2xA1 LEU 59 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 1k2xA1 LEU 59 HG 0.01 0.08 0.07 -0.04 1.64 1.75 1k2xA1 LEU 59 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1k2xA1 LEU 59 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 1k2xA1 LEU 60 H -0.01 0.40 -0.20 -0.55 8.37 8.01 1k2xA1 LEU 60 HA 0.11 0.02 0.47 -0.75 4.35 4.19 1k2xA1 LEU 60 HB2 -0.06 0.03 0.16 -0.04 1.64 1.72 1k2xA1 LEU 60 HB3 -0.08 -0.03 0.00 -0.04 1.64 1.49 1k2xA1 LEU 60 HG -0.07 0.06 0.01 -0.04 1.64 1.61 1k2xA1 LEU 60 HD13 -0.19 -0.02 -0.07 -0.04 0.93 0.61 1k2xA1 LEU 60 HD23 -0.34 -0.02 -0.07 -0.04 0.89 0.42 1k2xA1 GLU 61 H 0.02 0.50 -0.17 -0.55 8.60 8.40 1k2xA1 GLU 61 HA 0.03 0.14 0.25 -0.75 4.29 3.96 1k2xA1 GLU 61 HB2 0.02 0.15 0.22 -0.04 2.09 2.44 1k2xA1 GLU 61 HB3 0.03 -0.08 0.03 -0.04 1.99 1.93 1k2xA1 GLU 61 HG2 -0.02 -0.11 -0.09 -0.04 2.34 2.09 1k2xA1 GLU 61 HG3 -0.01 0.20 0.00 -0.04 2.34 2.49 1k2xA1 GLU 62 H 0.04 0.45 -0.17 -0.55 8.60 8.38 1k2xA1 GLU 62 HA 0.04 -0.06 0.22 -0.75 4.29 3.74 1k2xA1 GLU 62 HB2 0.03 0.14 0.17 -0.04 2.09 2.39 1k2xA1 GLU 62 HB3 0.02 -0.07 0.12 -0.04 1.99 2.03 1k2xA1 GLU 62 HG2 0.03 0.18 0.06 -0.04 2.34 2.58 1k2xA1 GLU 62 HG3 0.02 -0.07 -0.00 -0.04 2.34 2.25 1k2xA1 PRO 64 HA -0.01 0.36 -0.05 -0.51 4.44 4.22 1k2xA1 PRO 64 HB2 -0.04 -0.13 -0.04 -0.04 2.28 2.02 1k2xA1 PRO 64 HB3 -0.02 0.00 -0.00 -0.04 2.02 1.96 1k2xA1 PRO 64 HG2 -0.08 -0.10 0.04 -0.04 2.03 1.85 1k2xA1 PRO 64 HG3 -0.04 -0.04 0.11 -0.04 2.03 2.03 1k2xA1 PRO 64 HD2 -0.05 -0.11 -0.24 -0.04 3.68 3.23 1k2xA1 PRO 64 HD3 -0.02 0.22 0.35 -0.04 3.65 4.16 1k2xA1 LEU 65 H -0.25 0.17 0.19 -0.55 8.37 7.93 1k2xA1 LEU 65 HA -0.25 0.02 0.59 -0.75 4.35 3.95 1k2xA1 LEU 65 HB2 -1.11 0.03 0.11 -0.04 1.64 0.63 1k2xA1 LEU 65 HB3 -0.95 -0.04 0.08 -0.04 1.64 0.69 1k2xA1 LEU 65 HG -0.37 0.02 0.07 -0.04 1.64 1.33 1k2xA1 LEU 65 HD13 -0.67 -0.02 -0.05 -0.04 0.93 0.15 1k2xA1 LEU 65 HD23 -0.50 -0.01 0.01 -0.04 0.89 0.35 1k2xA1 PHE 66 H -0.08 0.25 -0.19 -0.55 8.34 7.76 1k2xA1 PHE 66 HA 0.08 0.12 0.84 -0.75 4.62 4.91 1k2xA1 PHE 66 HB2 0.02 0.26 0.07 -0.04 3.15 3.46 1k2xA1 PHE 66 HB3 0.04 -0.05 -0.03 -0.04 3.06 2.98 1k2xA1 PHE 66 HD2 0.07 0.19 0.04 -0.04 7.28 7.54 1k2xA1 PHE 66 HE2 0.15 -0.02 -0.05 -0.04 7.38 7.42 1k2xA1 PHE 66 HZ 0.17 -0.03 -0.01 -0.04 7.32 7.42 1k2xA1 ASN 67 H 0.20 0.12 0.08 -0.55 8.53 8.38 1k2xA1 ASN 67 HA 0.04 0.29 0.27 -0.75 4.76 4.61 1k2xA1 ASN 67 HB2 0.08 0.07 0.10 -0.04 2.88 3.08 1k2xA1 ASN 67 HB3 0.09 -0.03 0.20 -0.04 2.79 3.02 1k2xA1 ASN 67 HD21 0.03 -0.04 0.06 -0.04 7.03 7.04 1k2xA1 ASN 67 HD22 0.05 0.02 0.08 -0.04 7.74 7.86 1k2xA1 ALA 68 H 0.02 0.85 0.02 -0.55 8.40 8.74 1k2xA1 ALA 68 HA -0.06 -0.09 0.42 -0.75 4.34 3.85 1k2xA1 ALA 68 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.30 1k2xA1 GLY 69 H -0.18 -0.04 0.13 -0.55 8.43 7.79 1k2xA1 GLY 69 HA2 -0.24 -0.02 0.37 -0.51 4.01 3.61 1k2xA1 GLY 69 HA3 0.01 0.04 0.48 -0.51 4.01 4.03 1k2xA1 ILE 70 H 0.13 0.13 0.20 -0.55 8.25 8.16 1k2xA1 ILE 70 HA 0.17 -0.10 0.56 -0.75 4.18 4.06 1k2xA1 ILE 70 HB 0.04 0.21 0.13 -0.04 1.89 2.23 1k2xA1 ILE 70 HG12 0.10 -0.07 0.10 -0.04 1.49 1.58 1k2xA1 ILE 70 HG13 0.03 -0.00 0.10 -0.04 1.21 1.29 1k2xA1 ILE 70 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 1k2xA1 ILE 70 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.81 1k2xA1 GLY 71 H -0.01 0.46 0.35 -0.55 8.43 8.67 1k2xA1 GLY 71 HA2 0.00 -0.15 0.34 -0.51 4.01 3.69 1k2xA1 GLY 71 HA3 0.00 0.27 0.80 -0.51 4.01 4.58 1k2xA1 ALA 72 H -0.15 0.37 0.05 -0.55 8.40 8.12 1k2xA1 ALA 72 HA -0.06 -0.11 0.36 -0.75 4.34 3.77 1k2xA1 ALA 72 HB3 -0.31 -0.02 0.01 -0.04 1.41 1.05 1k2xA1 VAL 73 H 0.01 0.03 0.12 -0.55 8.24 7.85 1k2xA1 VAL 73 HA 0.11 0.07 0.52 -0.75 4.13 4.08 1k2xA1 VAL 73 HB 0.11 0.04 0.11 -0.04 2.12 2.33 1k2xA1 VAL 73 HG13 0.07 0.00 0.07 -0.04 0.97 1.08 1k2xA1 VAL 73 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.86 1k2xA1 PHE 74 H 0.32 0.14 0.13 -0.55 8.34 8.38 1k2xA1 PHE 74 HA -0.05 0.28 0.77 -0.75 4.62 4.87 1k2xA1 PHE 74 HB2 0.05 -0.02 0.09 -0.04 3.15 3.23 1k2xA1 PHE 74 HB3 0.00 0.02 0.02 -0.04 3.06 3.07 1k2xA1 PHE 74 HD2 -0.02 -0.02 -0.32 -0.04 7.28 6.88 1k2xA1 PHE 74 HE2 0.06 -0.01 -0.12 -0.04 7.38 7.27 1k2xA1 PHE 74 HZ 0.14 -0.07 -0.05 -0.04 7.32 7.29 1k2xA1 THR 75 H 0.07 0.62 0.26 -0.55 8.28 8.68 1k2xA1 THR 75 HA 0.06 0.19 0.66 -0.75 4.39 4.55 1k2xA1 THR 75 HB 0.04 -0.04 0.15 -0.04 4.32 4.42 1k2xA1 THR 75 HG23 0.02 0.09 -0.11 -0.04 1.22 1.19 1k2xA1 ARG 76 H 0.04 0.16 0.14 -0.55 8.46 8.24 1k2xA1 ARG 76 HA 0.03 0.16 0.39 -0.75 4.34 4.16 1k2xA1 ARG 76 HB2 0.02 0.02 0.14 -0.04 1.90 2.05 1k2xA1 ARG 76 HB3 0.02 -0.05 0.06 -0.04 1.80 1.79 1k2xA1 ARG 76 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 1k2xA1 ARG 76 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 1k2xA1 ARG 76 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1k2xA1 ARG 76 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.19 1k2xA1 ASP 77 H 0.04 -0.05 -0.42 -0.55 8.40 7.43 1k2xA1 ASP 77 HA 0.03 0.25 0.65 -0.75 4.63 4.81 1k2xA1 ASP 77 HB2 0.04 -0.09 -0.03 -0.04 2.71 2.59 1k2xA1 ASP 77 HB3 0.03 0.05 0.09 -0.04 2.70 2.84 1k2xA1 GLU 78 H 0.08 0.50 -0.41 -0.55 8.60 8.23 1k2xA1 GLU 78 HA 0.17 0.06 0.26 -0.75 4.29 4.03 1k2xA1 GLU 78 HB2 0.05 0.16 0.09 -0.04 2.09 2.35 1k2xA1 GLU 78 HB3 0.03 -0.05 0.15 -0.04 1.99 2.08 1k2xA1 GLU 78 HG2 0.04 0.03 -0.06 -0.04 2.34 2.31 1k2xA1 GLU 78 HG3 0.04 -0.00 -0.37 -0.04 2.34 1.97 1k2xA1 THR 79 H 0.08 -0.09 -0.21 -0.55 8.28 7.51 1k2xA1 THR 79 HA -0.02 0.26 0.85 -0.75 4.39 4.73 1k2xA1 THR 79 HB 0.02 0.02 0.05 -0.04 4.32 4.37 1k2xA1 THR 79 HG23 0.04 0.05 -0.21 -0.04 1.22 1.06 1k2xA1 HIS 80 H 0.02 0.22 0.13 -0.55 8.41 8.22 1k2xA1 HIS 80 HA -0.09 0.25 0.88 -0.75 4.63 4.92 1k2xA1 HIS 80 HB2 0.04 -0.04 0.11 -0.04 3.26 3.33 1k2xA1 HIS 80 HB3 -0.19 0.03 -0.06 -0.04 3.20 2.94 1k2xA1 HIS 80 HD2 0.07 0.08 -0.11 -0.04 6.97 6.97 1k2xA1 HIS 80 HE1 -1.47 0.08 -0.32 -0.04 7.75 6.00 1k2xA1 GLU 81 H 0.01 0.34 0.04 -0.55 8.60 8.44 1k2xA1 GLU 81 HA -0.00 0.17 0.60 -0.75 4.29 4.30 1k2xA1 GLU 81 HB2 0.01 0.01 0.05 -0.04 2.09 2.11 1k2xA1 GLU 81 HB3 0.00 -0.08 -0.04 -0.04 1.99 1.84 1k2xA1 GLU 81 HG2 0.03 0.08 -0.12 -0.04 2.34 2.29 1k2xA1 GLU 81 HG3 0.02 -0.07 -0.49 -0.04 2.34 1.76 1k2xA1 LEU 82 H -0.07 0.68 0.21 -0.55 8.37 8.64 1k2xA1 LEU 82 HA -0.10 0.21 0.91 -0.75 4.35 4.62 1k2xA1 LEU 82 HB2 -0.16 -0.04 0.03 -0.04 1.64 1.43 1k2xA1 LEU 82 HB3 -0.19 -0.01 0.07 -0.04 1.64 1.47 1k2xA1 LEU 82 HG -0.38 0.08 -0.07 -0.04 1.64 1.23 1k2xA1 LEU 82 HD13 -1.05 -0.01 -0.03 -0.04 0.93 -0.19 1k2xA1 LEU 82 HD23 -0.35 0.01 -0.21 -0.04 0.89 0.30 1k2xA1 ASP 83 H -0.06 0.31 0.27 -0.55 8.40 8.37 1k2xA1 ASP 83 HA -0.03 0.19 0.96 -0.75 4.63 5.00 1k2xA1 ASP 83 HB2 -0.02 0.04 0.04 -0.04 2.71 2.73 1k2xA1 ASP 83 HB3 -0.02 0.10 0.21 -0.04 2.70 2.96 1k2xA1 ALA 84 H -0.02 0.69 0.41 -0.55 8.40 8.94 1k2xA1 ALA 84 HA -0.02 0.13 0.58 -0.75 4.34 4.28 1k2xA1 ALA 84 HB3 -0.02 0.03 -0.20 -0.04 1.41 1.18 1k2xA1 CYS 85 H -0.01 0.31 0.24 -0.55 8.50 8.49 1k2xA1 CYS 85 HA -0.01 0.31 0.99 -0.75 4.58 5.12 1k2xA1 CYS 85 HB2 -0.01 -0.02 -0.14 -0.04 2.97 2.76 1k2xA1 CYS 85 HB3 -0.00 -0.04 0.00 -0.04 2.97 2.89 1k2xA1 VAL 86 H -0.00 0.72 0.38 -0.55 8.24 8.78 1k2xA1 VAL 86 HA -0.01 0.12 0.62 -0.75 4.13 4.11 1k2xA1 VAL 86 HB -0.00 0.02 -0.03 -0.04 2.12 2.07 1k2xA1 VAL 86 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 1k2xA1 VAL 86 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.87 1k2xA1 MET 87 H -0.00 0.24 0.14 -0.55 8.47 8.30 1k2xA1 MET 87 HA -0.00 0.27 0.97 -0.75 4.52 5.01 1k2xA1 MET 87 HB2 -0.00 0.00 -0.17 -0.04 2.15 1.93 1k2xA1 MET 87 HB3 -0.00 -0.05 -0.01 -0.04 2.03 1.92 1k2xA1 MET 87 HG2 -0.00 -0.09 -0.35 -0.04 2.63 2.15 1k2xA1 MET 87 HG3 -0.00 0.28 -0.09 -0.04 2.56 2.70 1k2xA1 MET 87 HE3 -0.00 0.05 -0.10 -0.04 2.10 2.00 1k2xA1 ASP 88 H -0.00 0.80 0.20 -0.55 8.40 8.86 1k2xA1 ASP 88 HA -0.00 0.05 0.78 -0.75 4.63 4.71 1k2xA1 ASP 88 HB2 0.00 0.08 0.04 -0.04 2.71 2.79 1k2xA1 ASP 88 HB3 0.00 0.03 0.24 -0.04 2.70 2.92 1k2xA1 GLY 89 H -0.00 0.20 0.16 -0.55 8.43 8.25 1k2xA1 GLY 89 HA2 -0.00 0.14 0.35 -0.51 4.01 3.98 1k2xA1 GLY 89 HA3 -0.00 0.08 0.31 -0.51 4.01 3.89 1k2xA1 ASN 90 H -0.00 -0.06 -0.27 -0.55 8.53 7.65 1k2xA1 ASN 90 HA -0.00 0.18 0.60 -0.75 4.76 4.79 1k2xA1 ASN 90 HB2 -0.00 -0.04 0.09 -0.04 2.88 2.89 1k2xA1 ASN 90 HB3 -0.00 -0.08 0.09 -0.04 2.79 2.76 1k2xA1 ASN 90 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.02 1k2xA1 ASN 90 HD22 0.00 -0.06 -0.00 -0.04 7.74 7.64 1k2xA1 THR 91 H -0.00 -0.01 -0.03 -0.55 8.28 7.69 1k2xA1 THR 91 HA -0.00 0.26 0.82 -0.75 4.39 4.71 1k2xA1 THR 91 HB -0.00 0.09 0.11 -0.04 4.32 4.48 1k2xA1 THR 91 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.15 1k2xA1 LEU 92 H -0.00 0.23 -0.08 -0.55 8.37 7.98 1k2xA1 LEU 92 HA -0.00 0.04 0.28 -0.75 4.35 3.91 1k2xA1 LEU 92 HB2 -0.00 0.21 0.15 -0.04 1.64 1.96 1k2xA1 LEU 92 HB3 -0.00 -0.06 0.17 -0.04 1.64 1.70 1k2xA1 LEU 92 HG -0.00 0.02 -0.42 -0.04 1.64 1.21 1k2xA1 LEU 92 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1k2xA1 LEU 92 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1k2xA1 LYS 93 H -0.00 -0.12 -0.32 -0.55 8.42 7.42 1k2xA1 LYS 93 HA -0.00 0.18 0.65 -0.75 4.32 4.39 1k2xA1 LYS 93 HB2 0.00 -0.18 0.05 -0.04 1.87 1.70 1k2xA1 LYS 93 HB3 0.00 0.14 0.05 -0.04 1.79 1.94 1k2xA1 LYS 93 HG2 -0.00 0.03 -0.09 -0.04 1.46 1.35 1k2xA1 LYS 93 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.40 1k2xA1 LYS 93 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 1k2xA1 LYS 93 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1k2xA1 LYS 93 HE2 -0.00 0.07 0.07 -0.04 2.99 3.09 1k2xA1 LYS 93 HE3 -0.01 0.05 0.05 -0.04 2.99 3.04 1k2xA1 ALA 94 H -0.00 0.38 0.26 -0.55 8.40 8.49 1k2xA1 ALA 94 HA -0.00 0.09 0.79 -0.75 4.34 4.47 1k2xA1 ALA 94 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 1k2xA1 GLY 95 H -0.00 0.49 0.38 -0.55 8.43 8.75 1k2xA1 GLY 95 HA2 -0.01 0.35 0.91 -0.51 4.01 4.74 1k2xA1 GLY 95 HA3 -0.00 0.13 0.41 -0.51 4.01 4.04 1k2xA1 ALA 96 H -0.03 0.52 0.41 -0.55 8.40 8.75 1k2xA1 ALA 96 HA -0.01 0.14 1.04 -0.75 4.34 4.75 1k2xA1 ALA 96 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.32 1k2xA1 VAL 97 H -0.02 0.50 0.38 -0.55 8.24 8.55 1k2xA1 VAL 97 HA -0.03 0.43 1.00 -0.75 4.13 4.77 1k2xA1 VAL 97 HB -0.02 -0.04 0.02 -0.04 2.12 2.04 1k2xA1 VAL 97 HG13 -0.01 -0.01 -0.29 -0.04 0.97 0.63 1k2xA1 VAL 97 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.81 1k2xA1 ALA 98 H -0.02 0.45 0.40 -0.55 8.40 8.68 1k2xA1 ALA 98 HA -0.02 0.13 0.91 -0.75 4.34 4.61 1k2xA1 ALA 98 HB3 -0.02 0.02 0.01 -0.04 1.41 1.39 1k2xA1 GLY 99 H -0.01 0.27 0.03 -0.55 8.43 8.17 1k2xA1 GLY 99 HA2 -0.00 0.05 0.25 -0.51 4.01 3.80 1k2xA1 GLY 99 HA3 0.00 0.03 0.41 -0.51 4.01 3.95 1k2xA1 VAL 100 H -0.01 0.55 0.07 -0.55 8.24 8.29 1k2xA1 VAL 100 HA 0.05 0.12 0.79 -0.75 4.13 4.34 1k2xA1 VAL 100 HB 0.05 -0.09 -0.04 -0.04 2.12 1.99 1k2xA1 VAL 100 HG13 0.00 0.04 -0.21 -0.04 0.97 0.76 1k2xA1 VAL 100 HG23 -0.01 0.06 -0.11 -0.04 0.95 0.85 1k2xA1 SER 101 H 0.15 0.04 0.21 -0.55 8.46 8.31 1k2xA1 SER 101 HA 0.05 0.25 0.92 -0.75 4.49 4.96 1k2xA1 SER 101 HB2 0.03 -0.03 0.06 -0.04 3.95 3.97 1k2xA1 SER 101 HB3 -0.07 0.00 0.16 -0.04 3.93 3.98 1k2xA1 HIS 102 H 0.26 -0.06 0.09 -0.55 8.41 8.15 1k2xA1 HIS 102 HA 0.19 0.36 0.81 -0.75 4.63 5.23 1k2xA1 HIS 102 HB2 0.33 -0.07 0.11 -0.04 3.26 3.59 1k2xA1 HIS 102 HB3 0.25 0.04 0.28 -0.04 3.20 3.73 1k2xA1 HIS 102 HD2 0.12 -0.13 -0.01 -0.04 6.97 6.91 1k2xA1 HIS 102 HE1 0.06 -0.01 0.04 -0.04 7.75 7.79 1k2xA1 LEU 103 H 0.24 0.16 -0.31 -0.55 8.37 7.91 1k2xA1 LEU 103 HA 0.23 0.31 0.80 -0.75 4.35 4.94 1k2xA1 LEU 103 HB2 0.10 -0.06 -0.12 -0.04 1.64 1.51 1k2xA1 LEU 103 HB3 0.11 -0.02 -0.24 -0.04 1.64 1.45 1k2xA1 LEU 103 HG 0.09 -0.15 -0.36 -0.04 1.64 1.17 1k2xA1 LEU 103 HD13 -0.02 -0.00 -0.20 -0.04 0.93 0.66 1k2xA1 LEU 103 HD23 0.09 0.09 -0.11 -0.04 0.89 0.92 1k2xA1 ARG 104 H 0.15 0.26 -0.01 -0.55 8.46 8.30 1k2xA1 ARG 104 HA 0.33 0.10 0.17 -0.75 4.34 4.18 1k2xA1 ARG 104 HB2 0.05 0.03 0.01 -0.04 1.90 1.95 1k2xA1 ARG 104 HB3 0.08 -0.03 0.02 -0.04 1.80 1.84 1k2xA1 ARG 104 HG2 0.10 0.00 -0.21 -0.04 1.67 1.53 1k2xA1 ARG 104 HG3 0.03 0.02 -0.03 -0.04 1.67 1.65 1k2xA1 ARG 104 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 1k2xA1 ARG 104 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.13 1k2xA1 ASN 105 H 0.10 0.07 -0.31 -0.55 8.53 7.85 1k2xA1 ASN 105 HA 0.06 0.30 0.89 -0.75 4.76 5.25 1k2xA1 ASN 105 HB2 0.05 -0.02 0.10 -0.04 2.88 2.97 1k2xA1 ASN 105 HB3 0.03 -0.09 0.05 -0.04 2.79 2.74 1k2xA1 ASN 105 HD21 0.05 0.09 -0.07 -0.04 7.03 7.06 1k2xA1 ASN 105 HD22 0.04 -0.03 0.04 -0.04 7.74 7.75 1k2xA1 PRO 106 HA 0.01 0.03 0.28 -0.51 4.44 4.24 1k2xA1 PRO 106 HB2 -0.03 0.09 -0.14 -0.04 2.28 2.15 1k2xA1 PRO 106 HB3 -0.03 0.00 -0.21 -0.04 2.02 1.74 1k2xA1 PRO 106 HG2 -0.13 0.03 -0.03 -0.04 2.03 1.86 1k2xA1 PRO 106 HG3 -0.07 0.06 -0.12 -0.04 2.03 1.85 1k2xA1 PRO 106 HD2 -0.03 0.14 0.13 -0.04 3.68 3.88 1k2xA1 PRO 106 HD3 0.01 0.39 -0.37 -0.04 3.65 3.63 1k2xA1 VAL 107 H -0.00 0.20 -0.32 -0.55 8.24 7.57 1k2xA1 VAL 107 HA -0.00 0.05 0.26 -0.75 4.13 3.69 1k2xA1 VAL 107 HB -0.01 0.04 0.01 -0.04 2.12 2.12 1k2xA1 VAL 107 HG13 0.00 0.01 -0.16 -0.04 0.97 0.78 1k2xA1 VAL 107 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.90 1k2xA1 LEU 108 H 0.02 0.25 -0.31 -0.55 8.37 7.79 1k2xA1 LEU 108 HA 0.02 0.08 0.47 -0.75 4.35 4.17 1k2xA1 LEU 108 HB2 0.04 0.09 0.05 -0.04 1.64 1.77 1k2xA1 LEU 108 HB3 0.03 0.04 -0.03 -0.04 1.64 1.64 1k2xA1 LEU 108 HG 0.02 -0.07 -0.01 -0.04 1.64 1.55 1k2xA1 LEU 108 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 1k2xA1 LEU 108 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1k2xA1 ALA 109 H 0.04 0.31 -0.22 -0.55 8.40 7.99 1k2xA1 ALA 109 HA 0.07 0.10 0.46 -0.75 4.34 4.23 1k2xA1 ALA 109 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 1k2xA1 ALA 110 H 0.02 0.58 -0.23 -0.55 8.40 8.23 1k2xA1 ALA 110 HA 0.01 0.01 0.08 -0.75 4.34 3.68 1k2xA1 ALA 110 HB3 0.00 0.09 -0.20 -0.04 1.41 1.26 1k2xA1 ARG 111 H 0.03 0.49 -0.28 -0.55 8.46 8.14 1k2xA1 ARG 111 HA 0.02 0.00 0.39 -0.75 4.34 4.00 1k2xA1 ARG 111 HB2 0.02 0.01 0.07 -0.04 1.90 1.96 1k2xA1 ARG 111 HB3 0.03 0.12 0.09 -0.04 1.80 2.00 1k2xA1 ARG 111 HG2 0.02 0.00 -0.08 -0.04 1.67 1.57 1k2xA1 ARG 111 HG3 0.02 -0.00 -0.14 -0.04 1.67 1.51 1k2xA1 ARG 111 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1k2xA1 ARG 111 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 1k2xA1 LEU 112 H 0.07 0.41 -0.40 -0.55 8.37 7.91 1k2xA1 LEU 112 HA 0.08 0.01 0.37 -0.75 4.35 4.05 1k2xA1 LEU 112 HB2 0.07 0.06 0.09 -0.04 1.64 1.82 1k2xA1 LEU 112 HB3 0.18 0.11 0.07 -0.04 1.64 1.96 1k2xA1 LEU 112 HG 0.13 0.01 -0.20 -0.04 1.64 1.54 1k2xA1 LEU 112 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 1k2xA1 LEU 112 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.73 1k2xA1 VAL 113 H 0.11 0.44 -0.29 -0.55 8.24 7.96 1k2xA1 VAL 113 HA -0.03 0.01 0.31 -0.75 4.13 3.66 1k2xA1 VAL 113 HB -0.02 0.08 0.09 -0.04 2.12 2.23 1k2xA1 VAL 113 HG13 -0.13 0.04 -0.39 -0.04 0.97 0.45 1k2xA1 VAL 113 HG23 -0.18 0.05 -0.08 -0.04 0.95 0.70 1k2xA1 MET 114 H 0.03 0.30 -0.27 -0.55 8.47 7.98 1k2xA1 MET 114 HA 0.00 0.26 0.31 -0.75 4.52 4.33 1k2xA1 MET 114 HB2 0.01 -0.07 -0.18 -0.04 2.15 1.87 1k2xA1 MET 114 HB3 0.02 0.06 0.04 -0.04 2.03 2.10 1k2xA1 MET 114 HG2 0.01 0.02 -0.25 -0.04 2.63 2.36 1k2xA1 MET 114 HG3 0.00 0.06 -0.17 -0.04 2.56 2.41 1k2xA1 MET 114 HE3 0.01 -0.01 -0.14 -0.04 2.10 1.92 1k2xA1 GLU 115 H 0.05 0.38 -0.21 -0.55 8.60 8.27 1k2xA1 GLU 115 HA 0.02 0.09 0.51 -0.75 4.29 4.16 1k2xA1 GLU 115 HB2 0.04 0.03 0.04 -0.04 2.09 2.16 1k2xA1 GLU 115 HB3 0.02 -0.06 0.04 -0.04 1.99 1.94 1k2xA1 GLU 115 HG2 0.02 -0.06 -0.12 -0.04 2.34 2.14 1k2xA1 GLU 115 HG3 0.03 0.27 0.05 -0.04 2.34 2.65 1k2xA1 GLN 116 H 0.12 0.58 -0.11 -0.55 8.47 8.51 1k2xA1 GLN 116 HA 0.05 0.16 0.91 -0.75 4.36 4.72 1k2xA1 GLN 116 HB2 0.13 0.08 0.07 -0.04 2.15 2.39 1k2xA1 GLN 116 HB3 0.02 -0.06 0.18 -0.04 2.02 2.12 1k2xA1 GLN 116 HG2 0.04 -0.10 -0.15 -0.04 2.40 2.16 1k2xA1 GLN 116 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.31 1k2xA1 GLN 116 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 1k2xA1 GLN 116 HE22 0.01 -0.06 -0.10 -0.04 7.69 7.50 1k2xA1 SER 117 H 0.05 0.50 -0.15 -0.55 8.46 8.32 1k2xA1 SER 117 HA 0.00 0.06 0.43 -0.75 4.49 4.24 1k2xA1 SER 117 HB2 -0.11 -0.08 0.18 -0.04 3.95 3.90 1k2xA1 SER 117 HB3 0.15 0.04 -0.16 -0.04 3.93 3.92 1k2xA1 PRO 118 HA -0.10 0.20 0.69 -0.51 4.44 4.72 1k2xA1 PRO 118 HB2 -0.14 -0.02 0.09 -0.04 2.28 2.17 1k2xA1 PRO 118 HB3 -0.11 0.02 0.12 -0.04 2.02 2.01 1k2xA1 PRO 118 HG2 -0.59 -0.01 0.03 -0.04 2.03 1.43 1k2xA1 PRO 118 HG3 -0.18 0.03 0.06 -0.04 2.03 1.89 1k2xA1 PRO 118 HD2 -0.77 0.06 0.20 -0.04 3.68 3.13 1k2xA1 PRO 118 HD3 -0.20 0.15 0.16 -0.04 3.65 3.72 1k2xA1 HIS 119 H -0.23 0.05 -0.40 -0.55 8.41 7.28 1k2xA1 HIS 119 HA -0.05 0.11 0.53 -0.75 4.63 4.47 1k2xA1 HIS 119 HB2 -0.17 0.05 -0.06 -0.04 3.26 3.04 1k2xA1 HIS 119 HB3 -0.10 -0.10 0.05 -0.04 3.20 3.01 1k2xA1 HIS 119 HD2 -0.04 0.08 -0.20 -0.04 6.97 6.77 1k2xA1 HIS 119 HE1 -0.02 0.00 0.01 -0.04 7.75 7.69 1k2xA1 VAL 120 H 0.04 -0.02 0.18 -0.55 8.24 7.89 1k2xA1 VAL 120 HA -0.00 0.52 1.01 -0.75 4.13 4.90 1k2xA1 VAL 120 HB -0.00 -0.08 0.13 -0.04 2.12 2.12 1k2xA1 VAL 120 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 1k2xA1 VAL 120 HG23 0.01 0.03 -0.00 -0.04 0.95 0.95 1k2xA1 MET 121 H -0.04 0.07 0.16 -0.55 8.47 8.11 1k2xA1 MET 121 HA -0.05 0.33 1.07 -0.75 4.52 5.12 1k2xA1 MET 121 HB2 -0.03 0.01 -0.18 -0.04 2.15 1.91 1k2xA1 MET 121 HB3 -0.05 -0.03 0.05 -0.04 2.03 1.96 1k2xA1 MET 121 HG2 -0.05 0.00 -0.36 -0.04 2.63 2.18 1k2xA1 MET 121 HG3 -0.04 0.00 -0.17 -0.04 2.56 2.32 1k2xA1 MET 121 HE3 -0.02 -0.01 -0.14 -0.04 2.10 1.89 1k2xA1 MET 122 H -0.08 0.66 0.36 -0.55 8.47 8.86 1k2xA1 MET 122 HA -0.11 0.14 0.83 -0.75 4.52 4.63 1k2xA1 MET 122 HB2 -0.14 0.03 0.09 -0.04 2.15 2.10 1k2xA1 MET 122 HB3 -0.12 -0.07 -0.01 -0.04 2.03 1.78 1k2xA1 MET 122 HG2 -0.23 0.00 -0.39 -0.04 2.63 1.97 1k2xA1 MET 122 HG3 -0.53 0.00 -0.10 -0.04 2.56 1.89 1k2xA1 MET 122 HE3 -0.11 -0.04 -0.14 -0.04 2.10 1.77 1k2xA1 ILE 123 H -0.06 0.20 0.17 -0.55 8.25 8.02 1k2xA1 ILE 123 HA -0.03 0.21 1.21 -0.75 4.18 4.82 1k2xA1 ILE 123 HB -0.02 0.06 0.09 -0.04 1.89 1.98 1k2xA1 ILE 123 HG12 -0.04 -0.01 0.05 -0.04 1.49 1.44 1k2xA1 ILE 123 HG13 -0.02 -0.08 -0.12 -0.04 1.21 0.95 1k2xA1 ILE 123 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1k2xA1 ILE 123 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.79 1k2xA1 GLY 124 H -0.00 0.66 0.27 -0.55 8.43 8.80 1k2xA1 GLY 124 HA2 0.02 0.32 0.36 -0.51 4.01 4.20 1k2xA1 GLY 124 HA3 0.01 -0.01 0.35 -0.51 4.01 3.85 1k2xA1 GLU 125 H 0.02 0.20 0.23 -0.55 8.60 8.50 1k2xA1 GLU 125 HA 0.02 0.04 0.43 -0.75 4.29 4.02 1k2xA1 GLU 125 HB2 0.03 0.04 0.17 -0.04 2.09 2.30 1k2xA1 GLU 125 HB3 0.02 0.00 0.19 -0.04 1.99 2.17 1k2xA1 GLU 125 HG2 0.02 0.01 -0.24 -0.04 2.34 2.09 1k2xA1 GLU 125 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 1k2xA1 GLY 126 H -0.00 0.18 -0.02 -0.55 8.43 8.04 1k2xA1 GLY 126 HA2 0.01 0.07 0.43 -0.51 4.01 4.01 1k2xA1 GLY 126 HA3 -0.01 0.09 0.31 -0.51 4.01 3.89 1k2xA1 ALA 127 H -0.02 0.44 -0.45 -0.55 8.40 7.82 1k2xA1 ALA 127 HA -0.02 0.08 0.35 -0.75 4.34 3.99 1k2xA1 ALA 127 HB3 -0.03 0.00 -0.32 -0.04 1.41 1.01 1k2xA1 GLU 128 H -0.08 0.43 -0.23 -0.55 8.60 8.18 1k2xA1 GLU 128 HA -0.43 0.01 0.31 -0.75 4.29 3.42 1k2xA1 GLU 128 HB2 -0.11 0.10 0.16 -0.04 2.09 2.20 1k2xA1 GLU 128 HB3 -0.50 0.03 -0.03 -0.04 1.99 1.46 1k2xA1 GLU 128 HG2 -0.02 -0.06 -0.08 -0.04 2.34 2.15 1k2xA1 GLU 128 HG3 -0.03 0.10 -0.04 -0.04 2.34 2.34 1k2xA1 ASN 129 H -0.11 0.69 -0.03 -0.55 8.53 8.54 1k2xA1 ASN 129 HA 0.02 0.01 0.39 -0.75 4.76 4.42 1k2xA1 ASN 129 HB2 0.03 0.06 0.14 -0.04 2.88 3.06 1k2xA1 ASN 129 HB3 0.06 0.00 -0.01 -0.04 2.79 2.81 1k2xA1 ASN 129 HD21 0.05 -0.04 -0.02 -0.04 7.03 6.97 1k2xA1 ASN 129 HD22 0.04 -0.01 -0.05 -0.04 7.74 7.68 1k2xA1 PHE 130 H 0.10 0.49 -0.27 -0.55 8.34 8.10 1k2xA1 PHE 130 HA -0.01 0.03 0.40 -0.75 4.62 4.29 1k2xA1 PHE 130 HB2 -0.01 -0.02 0.09 -0.04 3.15 3.16 1k2xA1 PHE 130 HB3 -0.06 0.09 0.15 -0.04 3.06 3.20 1k2xA1 PHE 130 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.12 1k2xA1 PHE 130 HE2 -0.00 0.02 -0.22 -0.04 7.38 7.13 1k2xA1 PHE 130 HZ -0.01 0.14 -0.33 -0.04 7.32 7.08 1k2xA1 ALA 131 H -0.03 0.42 -0.25 -0.55 8.40 7.98 1k2xA1 ALA 131 HA -0.21 0.08 0.37 -0.75 4.34 3.82 1k2xA1 ALA 131 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.31 1k2xA1 PHE 132 H -0.30 0.61 -0.04 -0.55 8.34 8.06 1k2xA1 PHE 132 HA -0.02 0.28 0.38 -0.75 4.62 4.51 1k2xA1 PHE 132 HB2 -0.00 0.03 0.08 -0.04 3.15 3.22 1k2xA1 PHE 132 HB3 -0.01 -0.05 0.01 -0.04 3.06 2.97 1k2xA1 PHE 132 HD2 0.01 0.11 -0.16 -0.04 7.28 7.19 1k2xA1 PHE 132 HE2 0.02 0.03 -0.14 -0.04 7.38 7.25 1k2xA1 PHE 132 HZ 0.08 -0.07 -0.00 -0.04 7.32 7.29 1k2xA1 ALA 133 H 0.02 0.55 -0.29 -0.55 8.40 8.13 1k2xA1 ALA 133 HA 0.02 -0.00 0.47 -0.75 4.34 4.07 1k2xA1 ALA 133 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 1k2xA1 ARG 134 H -0.09 0.35 -0.71 -0.55 8.46 7.46 1k2xA1 ARG 134 HA -0.08 0.13 0.78 -0.75 4.34 4.42 1k2xA1 ARG 134 HB2 -0.28 0.06 0.12 -0.04 1.90 1.76 1k2xA1 ARG 134 HB3 -0.15 -0.08 0.18 -0.04 1.80 1.71 1k2xA1 ARG 134 HG2 -0.18 -0.03 0.00 -0.04 1.67 1.42 1k2xA1 ARG 134 HG3 -0.28 -0.04 -0.32 -0.04 1.67 0.99 1k2xA1 ARG 134 HD2 -1.32 0.08 -0.07 -0.04 3.22 1.87 1k2xA1 ARG 134 HD3 -0.43 -0.05 -0.01 -0.04 3.22 2.69 1k2xA1 GLY 135 H 0.01 0.42 -0.24 -0.55 8.43 8.07 1k2xA1 GLY 135 HA2 0.01 -0.00 0.25 -0.51 4.01 3.76 1k2xA1 GLY 135 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 1k2xA1 MET 136 H 0.05 0.42 -0.25 -0.55 8.47 8.13 1k2xA1 MET 136 HA 0.07 0.01 0.51 -0.75 4.52 4.35 1k2xA1 MET 136 HB2 0.05 0.06 -0.04 -0.04 2.15 2.18 1k2xA1 MET 136 HB3 0.13 -0.07 -0.24 -0.04 2.03 1.81 1k2xA1 MET 136 HG2 0.15 0.07 -0.15 -0.04 2.63 2.67 1k2xA1 MET 136 HG3 0.08 -0.03 0.01 -0.04 2.56 2.57 1k2xA1 MET 136 HE3 0.04 0.02 -0.20 -0.04 2.10 1.92 1k2xA1 GLU 137 H 0.08 0.04 0.15 -0.55 8.60 8.32 1k2xA1 GLU 137 HA -0.00 0.11 0.47 -0.75 4.29 4.11 1k2xA1 GLU 137 HB2 0.03 -0.09 0.07 -0.04 2.09 2.06 1k2xA1 GLU 137 HB3 -0.01 0.08 0.02 -0.04 1.99 2.04 1k2xA1 GLU 137 HG2 -0.01 0.05 0.00 -0.04 2.34 2.35 1k2xA1 GLU 137 HG3 0.02 0.04 0.08 -0.04 2.34 2.44 1k2xA1 ARG 138 H -0.19 0.13 0.18 -0.55 8.46 8.03 1k2xA1 ARG 138 HA 0.11 0.26 0.78 -0.75 4.34 4.73 1k2xA1 ARG 138 HB2 -1.23 0.02 0.11 -0.04 1.90 0.75 1k2xA1 ARG 138 HB3 -0.33 -0.04 0.13 -0.04 1.80 1.52 1k2xA1 ARG 138 HG2 -0.05 0.04 -0.13 -0.04 1.67 1.49 1k2xA1 ARG 138 HG3 -0.02 -0.00 0.11 -0.04 1.67 1.72 1k2xA1 ARG 138 HD2 -0.54 0.00 0.00 -0.04 3.22 2.64 1k2xA1 ARG 138 HD3 -0.21 -0.01 -0.03 -0.04 3.22 2.93 1k2xA1 VAL 139 H 0.19 0.51 0.22 -0.55 8.24 8.61 1k2xA1 VAL 139 HA -0.00 0.19 0.85 -0.75 4.13 4.41 1k2xA1 VAL 139 HB -0.11 0.01 0.04 -0.04 2.12 2.02 1k2xA1 VAL 139 HG13 0.01 0.02 -0.24 -0.04 0.97 0.71 1k2xA1 VAL 139 HG23 0.00 0.02 -0.55 -0.04 0.95 0.38 1k2xA1 SER 140 H -0.05 0.15 0.14 -0.55 8.46 8.16 1k2xA1 SER 140 HA 0.06 0.19 0.74 -0.75 4.49 4.73 1k2xA1 SER 140 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1k2xA1 SER 140 HB3 -0.04 -0.04 0.12 -0.04 3.93 3.94 1k2xA1 PRO 141 HA -0.08 0.14 0.31 -0.51 4.44 4.31 1k2xA1 PRO 141 HB2 0.15 -0.01 0.02 -0.04 2.28 2.40 1k2xA1 PRO 141 HB3 0.15 0.11 0.21 -0.04 2.02 2.45 1k2xA1 PRO 141 HG2 -0.03 0.02 0.10 -0.04 2.03 2.09 1k2xA1 PRO 141 HG3 -0.34 0.05 0.09 -0.04 2.03 1.79 1k2xA1 PRO 141 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 1k2xA1 PRO 141 HD3 -0.22 0.18 0.27 -0.04 3.65 3.84 1k2xA1 GLU 142 H -0.03 0.09 -0.36 -0.55 8.60 7.76 1k2xA1 GLU 142 HA 0.12 0.10 0.41 -0.75 4.29 4.17 1k2xA1 GLU 142 HB2 0.04 0.04 0.10 -0.04 2.09 2.23 1k2xA1 GLU 142 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 1k2xA1 GLU 142 HG2 -0.04 0.00 -0.36 -0.04 2.34 1.90 1k2xA1 GLU 142 HG3 -0.01 0.00 -0.05 -0.04 2.34 2.24 1k2xA1 ILE 143 H -0.27 0.36 -0.36 -0.55 8.25 7.44 1k2xA1 ILE 143 HA -0.15 0.07 0.37 -0.75 4.18 3.72 1k2xA1 ILE 143 HB -0.26 0.01 0.06 -0.04 1.89 1.67 1k2xA1 ILE 143 HG12 -0.72 0.23 -0.00 -0.04 1.49 0.96 1k2xA1 ILE 143 HG13 -1.43 0.05 -0.26 -0.04 1.21 -0.47 1k2xA1 ILE 143 HG23 -0.17 -0.01 0.06 -0.04 0.93 0.77 1k2xA1 ILE 143 HD13 -0.39 -0.02 -0.11 -0.04 0.88 0.32 1k2xA1 PHE 144 H -0.41 0.39 -0.37 -0.55 8.34 7.40 1k2xA1 PHE 144 HA -0.17 0.09 0.61 -0.75 4.62 4.38 1k2xA1 PHE 144 HB2 -0.99 0.05 -0.02 -0.04 3.15 2.16 1k2xA1 PHE 144 HB3 -0.51 0.04 0.09 -0.04 3.06 2.65 1k2xA1 PHE 144 HD2 -0.14 0.05 -0.22 -0.04 7.28 6.93 1k2xA1 PHE 144 HE2 -0.06 0.17 -0.07 -0.04 7.38 7.38 1k2xA1 PHE 144 HZ -0.02 0.04 -0.45 -0.04 7.32 6.84 1k2xA1 SER 145 H 0.02 0.34 -0.32 -0.55 8.46 7.96 1k2xA1 SER 145 HA 0.13 0.06 0.30 -0.75 4.49 4.22 1k2xA1 SER 145 HB2 0.17 0.09 0.10 -0.04 3.95 4.27 1k2xA1 SER 145 HB3 0.46 -0.06 -0.03 -0.04 3.93 4.26 1k2xA1 THR 146 H 0.30 0.22 0.21 -0.55 8.28 8.46 1k2xA1 THR 146 HA 0.10 0.21 0.79 -0.75 4.39 4.74 1k2xA1 THR 146 HB 0.08 -0.13 0.12 -0.04 4.32 4.35 1k2xA1 THR 146 HG23 0.03 0.10 -0.12 -0.04 1.22 1.19 1k2xA1 SER 147 H 0.09 0.24 0.15 -0.55 8.46 8.40 1k2xA1 SER 147 HA 0.16 0.09 0.41 -0.75 4.49 4.40 1k2xA1 SER 147 HB2 0.08 0.03 0.08 -0.04 3.95 4.10 1k2xA1 SER 147 HB3 0.06 0.06 0.13 -0.04 3.93 4.14 1k2xA1 LEU 148 H 0.10 0.12 -0.13 -0.55 8.37 7.91 1k2xA1 LEU 148 HA 0.07 0.07 0.36 -0.75 4.35 4.10 1k2xA1 LEU 148 HB2 0.05 0.01 0.10 -0.04 1.64 1.75 1k2xA1 LEU 148 HB3 0.08 0.02 0.08 -0.04 1.64 1.78 1k2xA1 LEU 148 HG 0.08 0.03 -0.29 -0.04 1.64 1.42 1k2xA1 LEU 148 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 1k2xA1 LEU 148 HD23 0.05 0.04 -0.01 -0.04 0.89 0.93 1k2xA1 ARG 149 H 0.20 0.15 -0.20 -0.55 8.46 8.06 1k2xA1 ARG 149 HA 0.17 0.08 0.49 -0.75 4.34 4.33 1k2xA1 ARG 149 HB2 0.38 0.03 0.03 -0.04 1.90 2.30 1k2xA1 ARG 149 HB3 0.33 -0.09 0.03 -0.04 1.80 2.03 1k2xA1 ARG 149 HG2 0.12 -0.08 -0.03 -0.04 1.67 1.64 1k2xA1 ARG 149 HG3 0.09 0.34 -0.31 -0.04 1.67 1.76 1k2xA1 ARG 149 HD2 0.12 -0.09 -0.02 -0.04 3.22 3.19 1k2xA1 ARG 149 HD3 0.11 -0.11 -0.14 -0.04 3.22 3.03 1k2xA1 TYR 150 H 0.36 0.38 -0.23 -0.55 8.29 8.25 1k2xA1 TYR 150 HA -0.43 0.05 0.51 -0.75 4.56 3.94 1k2xA1 TYR 150 HB2 -0.13 0.05 0.08 -0.04 3.06 3.02 1k2xA1 TYR 150 HB3 -0.05 0.04 0.16 -0.04 2.98 3.09 1k2xA1 TYR 150 HD2 -0.73 0.00 -0.01 -0.04 7.15 6.36 1k2xA1 TYR 150 HE2 -0.22 0.01 -0.02 -0.04 6.85 6.58 1k2xA1 GLU 151 H 0.08 0.72 0.00 -0.55 8.60 8.86 1k2xA1 GLU 151 HA -0.15 0.00 0.43 -0.75 4.29 3.82 1k2xA1 GLU 151 HB2 0.03 0.14 0.16 -0.04 2.09 2.37 1k2xA1 GLU 151 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 1k2xA1 GLU 151 HG2 0.07 0.13 0.08 -0.04 2.34 2.58 1k2xA1 GLU 151 HG3 0.03 -0.04 0.01 -0.04 2.34 2.30 1k2xA1 GLN 152 H 0.03 0.34 -0.35 -0.55 8.47 7.94 1k2xA1 GLN 152 HA -0.01 0.02 0.44 -0.75 4.36 4.06 1k2xA1 GLN 152 HB2 0.08 0.13 0.18 -0.04 2.15 2.50 1k2xA1 GLN 152 HB3 0.04 -0.03 0.04 -0.04 2.02 2.03 1k2xA1 GLN 152 HG2 0.03 -0.05 0.05 -0.04 2.40 2.39 1k2xA1 GLN 152 HG3 0.05 0.19 0.11 -0.04 2.39 2.70 1k2xA1 GLN 152 HE21 0.06 0.01 -0.04 -0.04 6.97 6.97 1k2xA1 GLN 152 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 1k2xA1 LEU 153 H -0.06 0.39 -0.21 -0.55 8.37 7.94 1k2xA1 LEU 153 HA -0.03 0.05 0.58 -0.75 4.35 4.20 1k2xA1 LEU 153 HB2 0.02 -0.03 0.14 -0.04 1.64 1.74 1k2xA1 LEU 153 HB3 -0.33 0.12 0.24 -0.04 1.64 1.62 1k2xA1 LEU 153 HG -0.16 0.00 -0.32 -0.04 1.64 1.12 1k2xA1 LEU 153 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 1k2xA1 LEU 153 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.68 1k2xA1 LEU 154 H -0.38 0.64 0.05 -0.55 8.37 8.13 1k2xA1 LEU 154 HA -0.22 0.01 0.37 -0.75 4.35 3.76 1k2xA1 LEU 154 HB2 -0.33 0.06 0.19 -0.04 1.64 1.52 1k2xA1 LEU 154 HB3 -0.17 -0.01 -0.03 -0.04 1.64 1.39 1k2xA1 LEU 154 HG -0.20 -0.02 0.04 -0.04 1.64 1.42 1k2xA1 LEU 154 HD13 -0.71 0.01 0.00 -0.04 0.93 0.20 1k2xA1 LEU 154 HD23 -0.27 -0.02 -0.04 -0.04 0.89 0.52 1k2xA1 ALA 155 H -0.10 0.54 -0.29 -0.55 8.40 7.99 1k2xA1 ALA 155 HA -0.05 0.02 0.50 -0.75 4.34 4.06 1k2xA1 ALA 155 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1k2xA1 ALA 156 H -0.05 0.40 -0.24 -0.55 8.40 7.97 1k2xA1 ALA 156 HA -0.02 -0.03 0.44 -0.75 4.34 3.98 1k2xA1 ALA 156 HB3 -0.01 0.01 0.18 -0.04 1.41 1.54 1k2xA1 ARG 157 H -0.06 0.30 -0.68 -0.55 8.46 7.46 1k2xA1 ARG 157 HA -0.03 0.05 0.32 -0.75 4.34 3.93 1k2xA1 ARG 157 HB2 -0.06 0.25 0.10 -0.04 1.90 2.15 1k2xA1 ARG 157 HB3 -0.04 -0.08 0.06 -0.04 1.80 1.70 1k2xA1 ARG 157 HG2 -0.03 -0.06 -0.02 -0.04 1.67 1.51 1k2xA1 ARG 157 HG3 -0.06 0.13 -0.08 -0.04 1.67 1.62 1k2xA1 ARG 157 HD2 -0.12 -0.03 -0.09 -0.04 3.22 2.94 1k2xA1 ARG 157 HD3 -0.06 -0.04 0.00 -0.04 3.22 3.08