============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 23 1.000 -6.758 -16.492 -2.286 -99.200 -91.000 PHE 37 1.000 -2.597 -0.660 10.496 -99.200 -91.000 HIS 43 0.900 -12.083 8.358 7.017 -99.200 -91.000 TYR 51 0.840 0.021 3.135 1.629 -99.200 -91.000 TYR 59 0.840 7.083 -3.311 -11.960 -99.200 -91.000 TYR 64 0.840 -3.869 -2.338 -6.878 -99.200 -91.000 HIS 77 0.900 -4.563 -9.421 4.346 -99.200 -91.000 PHE 80 1.000 -0.213 -2.234 -3.498 -99.200 -91.000 PHE 82 1.000 6.262 -2.974 -4.888 -99.200 -91.000 PHE 91 1.000 4.614 0.770 -1.921 -99.200 -91.000 HIS 103 0.900 7.058 16.777 12.211 -99.200 -91.000 HIS 104 0.900 9.623 8.379 11.281 -99.200 -91.000 HIS 105 0.900 0.959 9.466 16.141 -99.200 -91.000 HIS 106 0.900 3.092 15.206 17.240 -99.200 -91.000 HIS 107 0.900 5.098 8.253 20.595 -99.200 -91.000 HIS 108 0.900 -0.943 15.394 24.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khdA19 MET 1 HA -0.00 -0.04 0.19 -0.75 4.52 3.91 2khdA19 MET 1 HB2 -0.00 -0.10 0.09 -0.04 2.15 2.10 2khdA19 MET 1 HB3 -0.00 -0.01 -0.04 -0.04 2.03 1.94 2khdA19 MET 1 HG2 -0.00 0.00 0.05 -0.04 2.63 2.64 2khdA19 MET 1 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 2khdA19 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2khdA19 SER 2 H -0.00 0.09 0.08 -0.55 8.46 8.08 2khdA19 SER 2 HA -0.00 0.02 0.48 -0.75 4.49 4.23 2khdA19 SER 2 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2khdA19 SER 2 HB3 -0.01 0.04 -0.06 -0.04 3.93 3.87 2khdA19 ASN 3 H -0.01 0.11 0.14 -0.55 8.53 8.23 2khdA19 ASN 3 HA -0.01 0.09 0.68 -0.75 4.76 4.78 2khdA19 ASN 3 HB2 -0.01 0.01 0.09 -0.04 2.88 2.93 2khdA19 ASN 3 HB3 -0.01 -0.02 0.20 -0.04 2.79 2.92 2khdA19 ASN 3 HD21 -0.01 -0.01 0.02 -0.04 7.03 7.00 2khdA19 ASN 3 HD22 -0.01 -0.10 0.05 -0.04 7.74 7.63 2khdA19 GLN 4 H -0.01 0.17 0.11 -0.55 8.47 8.20 2khdA19 GLN 4 HA -0.01 0.11 0.56 -0.75 4.36 4.27 2khdA19 GLN 4 HB2 -0.01 -0.12 0.22 -0.04 2.15 2.20 2khdA19 GLN 4 HB3 -0.01 0.01 0.04 -0.04 2.02 2.03 2khdA19 GLN 4 HG2 -0.01 0.09 -0.08 -0.04 2.40 2.37 2khdA19 GLN 4 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.35 2khdA19 GLN 4 HE21 -0.01 -0.02 -0.24 -0.04 6.97 6.67 2khdA19 GLN 4 HE22 -0.01 -0.01 -0.09 -0.04 7.69 7.54 2khdA19 THR 5 H -0.01 0.03 0.10 -0.55 8.28 7.85 2khdA19 THR 5 HA -0.01 0.14 0.55 -0.75 4.39 4.32 2khdA19 THR 5 HB -0.01 0.04 0.04 -0.04 4.32 4.36 2khdA19 THR 5 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.17 2khdA19 CYS 6 H -0.01 0.13 0.09 -0.55 8.50 8.17 2khdA19 CYS 6 HA -0.01 0.05 0.58 -0.75 4.58 4.45 2khdA19 CYS 6 HB2 -0.01 0.04 0.07 -0.04 2.97 3.02 2khdA19 CYS 6 HB3 -0.01 -0.00 0.15 -0.04 2.97 3.07 2khdA19 VAL 7 H -0.01 0.16 0.17 -0.55 8.24 8.01 2khdA19 VAL 7 HA -0.01 0.07 0.37 -0.75 4.13 3.81 2khdA19 VAL 7 HB -0.01 -0.06 0.13 -0.04 2.12 2.14 2khdA19 VAL 7 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.83 2khdA19 VAL 7 HG23 -0.01 0.03 0.02 -0.04 0.95 0.96 2khdA19 GLU 8 H -0.01 0.00 -0.07 -0.55 8.60 7.98 2khdA19 GLU 8 HA -0.01 0.02 0.44 -0.75 4.29 3.99 2khdA19 GLU 8 HB2 -0.01 0.07 0.08 -0.04 2.09 2.19 2khdA19 GLU 8 HB3 -0.01 -0.10 0.07 -0.04 1.99 1.91 2khdA19 GLU 8 HG2 -0.01 0.01 0.04 -0.04 2.34 2.35 2khdA19 GLU 8 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 2khdA19 ASN 9 H -0.01 0.10 0.18 -0.55 8.53 8.25 2khdA19 ASN 9 HA -0.01 0.21 0.54 -0.75 4.76 4.75 2khdA19 ASN 9 HB2 -0.01 -0.00 0.14 -0.04 2.88 2.96 2khdA19 ASN 9 HB3 -0.01 0.06 0.10 -0.04 2.79 2.90 2khdA19 ASN 9 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 2khdA19 ASN 9 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 2khdA19 GLU 10 H -0.01 -0.03 -0.32 -0.55 8.60 7.70 2khdA19 GLU 10 HA -0.01 0.06 0.65 -0.75 4.29 4.24 2khdA19 GLU 10 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 2khdA19 GLU 10 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 2khdA19 GLU 10 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.22 2khdA19 GLU 10 HG3 -0.01 0.02 -0.32 -0.04 2.34 1.98 2khdA19 VAL 11 H -0.01 -0.08 0.22 -0.55 8.24 7.81 2khdA19 VAL 11 HA -0.02 0.11 0.56 -0.75 4.13 4.03 2khdA19 VAL 11 HB -0.01 0.12 -0.34 -0.04 2.12 1.85 2khdA19 VAL 11 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 2khdA19 VAL 11 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 2khdA19 CYS 12 H -0.01 -0.10 0.19 -0.55 8.50 8.02 2khdA19 CYS 12 HA -0.02 0.12 0.68 -0.75 4.58 4.61 2khdA19 CYS 12 HB2 -0.01 -0.00 0.22 -0.04 2.97 3.13 2khdA19 CYS 12 HB3 -0.02 0.04 0.04 -0.04 2.97 2.99 2khdA19 GLU 13 H -0.02 0.16 0.09 -0.55 8.60 8.28 2khdA19 GLU 13 HA -0.02 0.07 0.43 -0.75 4.29 4.02 2khdA19 GLU 13 HB2 -0.01 0.15 -0.21 -0.04 2.09 1.98 2khdA19 GLU 13 HB3 -0.02 -0.02 -0.17 -0.04 1.99 1.74 2khdA19 GLU 13 HG2 -0.02 -0.02 -0.18 -0.04 2.34 2.09 2khdA19 GLU 13 HG3 -0.01 0.01 0.08 -0.04 2.34 2.37 2khdA19 ALA 14 H -0.02 0.26 0.10 -0.55 8.40 8.18 2khdA19 ALA 14 HA -0.03 0.07 0.44 -0.75 4.34 4.06 2khdA19 ALA 14 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.38 2khdA19 CYS 15 H -0.04 0.16 0.12 -0.55 8.50 8.19 2khdA19 CYS 15 HA -0.06 0.06 0.43 -0.75 4.58 4.26 2khdA19 CYS 15 HB2 -0.06 0.05 -0.09 -0.04 2.97 2.83 2khdA19 CYS 15 HB3 -0.07 -0.09 0.18 -0.04 2.97 2.95 2khdA19 GLY 16 H -0.04 0.12 0.46 -0.55 8.43 8.42 2khdA19 GLY 16 HA2 -0.03 0.00 0.41 -0.51 4.01 3.89 2khdA19 GLY 16 HA3 -0.03 0.17 0.59 -0.51 4.01 4.23 2khdA19 CYS 17 H -0.05 -0.04 -0.12 -0.55 8.50 7.74 2khdA19 CYS 17 HA -0.04 0.15 0.41 -0.75 4.58 4.34 2khdA19 CYS 17 HB2 -0.05 0.34 0.09 -0.04 2.97 3.31 2khdA19 CYS 17 HB3 -0.05 0.01 0.09 -0.04 2.97 2.98 2khdA19 ALA 18 H -0.04 -0.04 -0.17 -0.55 8.40 7.60 2khdA19 ALA 18 HA -0.03 -0.06 0.24 -0.75 4.34 3.74 2khdA19 ALA 18 HB3 -0.02 0.06 -0.06 -0.04 1.41 1.35 2khdA19 GLY 19 H -0.03 -0.03 -0.92 -0.55 8.43 6.90 2khdA19 GLY 19 HA2 -0.02 -0.06 0.36 -0.51 4.01 3.78 2khdA19 GLY 19 HA3 -0.02 0.13 0.27 -0.51 4.01 3.87 2khdA19 GLU 20 H -0.02 0.10 0.04 -0.55 8.60 8.17 2khdA19 GLU 20 HA -0.02 -0.03 0.38 -0.75 4.29 3.85 2khdA19 GLU 20 HB2 -0.02 -0.03 -0.10 -0.04 2.09 1.91 2khdA19 GLU 20 HB3 -0.03 0.20 0.04 -0.04 1.99 2.16 2khdA19 GLU 20 HG2 -0.03 0.01 -0.31 -0.04 2.34 1.97 2khdA19 GLU 20 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.22 2khdA19 ILE 21 H -0.04 0.08 0.07 -0.55 8.25 7.82 2khdA19 ILE 21 HA -0.09 0.10 0.64 -0.75 4.18 4.07 2khdA19 ILE 21 HB -0.06 -0.03 0.01 -0.04 1.89 1.77 2khdA19 ILE 21 HG12 -0.07 -0.01 -0.04 -0.04 1.49 1.33 2khdA19 ILE 21 HG13 -0.13 0.04 -0.22 -0.04 1.21 0.86 2khdA19 ILE 21 HG23 -0.03 -0.01 0.05 -0.04 0.93 0.90 2khdA19 ILE 21 HD13 -0.14 -0.01 0.02 -0.04 0.88 0.72 2khdA19 GLY 22 H -0.19 0.25 0.21 -0.55 8.43 8.16 2khdA19 GLY 22 HA2 -0.09 0.03 0.31 -0.51 4.01 3.75 2khdA19 GLY 22 HA3 -0.04 0.12 0.31 -0.51 4.01 3.89 2khdA19 PHE 23 H 0.15 0.22 0.08 -0.55 8.34 8.24 2khdA19 PHE 23 HA -0.03 0.11 0.86 -0.75 4.62 4.81 2khdA19 PHE 23 HB2 -0.02 0.08 0.01 -0.04 3.15 3.18 2khdA19 PHE 23 HB3 -0.03 -0.12 -0.13 -0.04 3.06 2.74 2khdA19 PHE 23 HD2 -0.03 -0.02 -0.04 -0.04 7.28 7.15 2khdA19 PHE 23 HE2 -0.04 0.02 -0.05 -0.04 7.38 7.27 2khdA19 PHE 23 HZ -0.04 0.01 -0.04 -0.04 7.32 7.22 2khdA19 ILE 24 H 0.05 0.12 0.10 -0.55 8.25 7.96 2khdA19 ILE 24 HA 0.02 0.13 0.39 -0.75 4.18 3.96 2khdA19 ILE 24 HB 0.01 -0.09 0.08 -0.04 1.89 1.85 2khdA19 ILE 24 HG12 -0.03 -0.06 0.10 -0.04 1.49 1.46 2khdA19 ILE 24 HG13 -0.03 0.03 0.03 -0.04 1.21 1.20 2khdA19 ILE 24 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 2khdA19 ILE 24 HD13 -0.03 0.02 -0.09 -0.04 0.88 0.74 2khdA19 ILE 25 H 0.07 -0.07 -0.17 -0.55 8.25 7.54 2khdA19 ILE 25 HA 0.01 0.20 0.57 -0.75 4.18 4.20 2khdA19 ILE 25 HB 0.00 -0.16 0.11 -0.04 1.89 1.80 2khdA19 ILE 25 HG12 -0.03 0.08 -0.12 -0.04 1.49 1.38 2khdA19 ILE 25 HG13 -0.01 -0.08 -0.12 -0.04 1.21 0.96 2khdA19 ILE 25 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 2khdA19 ILE 25 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.67 2khdA19 ARG 26 H -0.01 0.03 -0.02 -0.55 8.46 7.90 2khdA19 ARG 26 HA -0.09 -0.01 0.32 -0.75 4.34 3.81 2khdA19 ARG 26 HB2 -0.08 -0.12 -0.09 -0.04 1.90 1.58 2khdA19 ARG 26 HB3 0.04 0.23 -0.11 -0.04 1.80 1.91 2khdA19 ARG 26 HG2 -0.04 0.04 -0.07 -0.04 1.67 1.55 2khdA19 ARG 26 HG3 -0.16 -0.02 -0.03 -0.04 1.67 1.43 2khdA19 ARG 26 HD2 -0.11 -0.06 -0.02 -0.04 3.22 2.98 2khdA19 ARG 26 HD3 0.04 0.04 -0.00 -0.04 3.22 3.25 2khdA19 GLU 27 H -0.02 0.07 -0.06 -0.55 8.60 8.05 2khdA19 GLU 27 HA 0.00 0.24 0.70 -0.75 4.29 4.47 2khdA19 GLU 27 HB2 0.00 -0.02 -0.17 -0.04 2.09 1.86 2khdA19 GLU 27 HB3 0.01 -0.34 0.13 -0.04 1.99 1.75 2khdA19 GLU 27 HG2 0.00 0.15 -0.90 -0.04 2.34 1.55 2khdA19 GLU 27 HG3 0.00 -0.03 -0.16 -0.04 2.34 2.11 2khdA19 GLY 28 H 0.02 -0.10 0.17 -0.55 8.43 7.98 2khdA19 GLY 28 HA2 0.04 0.33 0.67 -0.51 4.01 4.54 2khdA19 GLY 28 HA3 0.02 0.04 0.28 -0.51 4.01 3.85 2khdA19 ASP 29 H 0.02 0.01 0.20 -0.55 8.40 8.09 2khdA19 ASP 29 HA 0.02 0.12 0.45 -0.75 4.63 4.48 2khdA19 ASP 29 HB2 0.02 0.04 0.15 -0.04 2.71 2.87 2khdA19 ASP 29 HB3 0.02 -0.06 0.17 -0.04 2.70 2.78 2khdA19 ASP 30 H 0.02 0.01 -0.06 -0.55 8.40 7.82 2khdA19 ASP 30 HA 0.03 0.16 0.53 -0.75 4.63 4.60 2khdA19 ASP 30 HB2 0.00 -0.03 -0.04 -0.04 2.71 2.61 2khdA19 ASP 30 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.69 2khdA19 VAL 31 H 0.04 -0.03 -0.73 -0.55 8.24 6.98 2khdA19 VAL 31 HA 0.08 0.31 0.95 -0.75 4.13 4.72 2khdA19 VAL 31 HB 0.03 -0.17 -0.46 -0.04 2.12 1.47 2khdA19 VAL 31 HG13 0.05 0.03 -0.24 -0.04 0.97 0.77 2khdA19 VAL 31 HG23 -0.01 -0.03 -0.35 -0.04 0.95 0.53 2khdA19 ALA 32 H 0.22 0.57 0.27 -0.55 8.40 8.92 2khdA19 ALA 32 HA 0.12 0.20 0.88 -0.75 4.34 4.78 2khdA19 ALA 32 HB3 0.24 -0.01 0.01 -0.04 1.41 1.60 2khdA19 GLU 33 H 0.12 0.14 0.17 -0.55 8.60 8.49 2khdA19 GLU 33 HA 0.16 0.10 0.76 -0.75 4.29 4.55 2khdA19 GLU 33 HB2 0.08 -0.02 0.18 -0.04 2.09 2.29 2khdA19 GLU 33 HB3 0.08 0.04 0.01 -0.04 1.99 2.08 2khdA19 GLU 33 HG2 0.10 0.03 -0.01 -0.04 2.34 2.41 2khdA19 GLU 33 HG3 0.08 -0.02 -0.00 -0.04 2.34 2.35 2khdA19 VAL 34 H 0.22 0.48 0.42 -0.55 8.24 8.81 2khdA19 VAL 34 HA 0.19 0.12 0.90 -0.75 4.13 4.59 2khdA19 VAL 34 HB 0.48 0.03 -0.09 -0.04 2.12 2.50 2khdA19 VAL 34 HG13 0.25 -0.02 -0.22 -0.04 0.97 0.94 2khdA19 VAL 34 HG23 0.26 -0.01 -0.28 -0.04 0.95 0.89 2khdA19 SER 35 H 0.09 0.23 0.17 -0.55 8.46 8.40 2khdA19 SER 35 HA -0.11 0.35 1.01 -0.75 4.49 4.99 2khdA19 SER 35 HB2 -0.49 -0.01 -0.02 -0.04 3.95 3.39 2khdA19 SER 35 HB3 -0.14 0.01 -0.05 -0.04 3.93 3.71 2khdA19 LEU 36 H -0.29 0.31 0.26 -0.55 8.37 8.10 2khdA19 LEU 36 HA -0.23 0.19 0.95 -0.75 4.35 4.51 2khdA19 LEU 36 HB2 -0.30 -0.03 -0.11 -0.04 1.64 1.15 2khdA19 LEU 36 HB3 -0.20 -0.06 0.01 -0.04 1.64 1.35 2khdA19 LEU 36 HG -0.31 0.02 -0.14 -0.04 1.64 1.17 2khdA19 LEU 36 HD13 -0.09 -0.07 -0.16 -0.04 0.93 0.57 2khdA19 LEU 36 HD23 -0.95 0.01 -0.07 -0.04 0.89 -0.15 2khdA19 PHE 37 H 0.05 0.19 0.15 -0.55 8.34 8.18 2khdA19 PHE 37 HA -0.03 0.24 0.92 -0.75 4.62 4.99 2khdA19 PHE 37 HB2 -0.04 0.01 0.12 -0.04 3.15 3.21 2khdA19 PHE 37 HB3 -0.04 0.06 0.08 -0.04 3.06 3.11 2khdA19 PHE 37 HD2 -0.02 0.09 0.02 -0.04 7.28 7.32 2khdA19 PHE 37 HE2 -0.02 -0.00 -0.06 -0.04 7.38 7.26 2khdA19 PHE 37 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18 2khdA19 GLY 38 H 0.11 0.64 0.29 -0.55 8.43 8.92 2khdA19 GLY 38 HA2 0.01 0.05 0.34 -0.51 4.01 3.89 2khdA19 GLY 38 HA3 0.03 -0.04 0.22 -0.51 4.01 3.71 2khdA19 SER 39 H -0.12 0.03 0.07 -0.55 8.46 7.90 2khdA19 SER 39 HA -0.03 0.15 0.61 -0.75 4.49 4.46 2khdA19 SER 39 HB2 -0.19 0.06 0.12 -0.04 3.95 3.91 2khdA19 SER 39 HB3 -0.46 -0.06 0.25 -0.04 3.93 3.62 2khdA19 ASP 40 H 0.21 -0.02 0.14 -0.55 8.40 8.18 2khdA19 ASP 40 HA 0.06 0.32 0.58 -0.75 4.63 4.84 2khdA19 ASP 40 HB2 0.19 -0.10 0.15 -0.04 2.71 2.91 2khdA19 ASP 40 HB3 0.06 -0.06 0.25 -0.04 2.70 2.91 2khdA19 LYS 41 H 0.04 0.47 0.30 -0.55 8.42 8.67 2khdA19 LYS 41 HA 0.02 0.13 0.36 -0.75 4.32 4.08 2khdA19 LYS 41 HB2 0.01 0.19 0.25 -0.04 1.87 2.28 2khdA19 LYS 41 HB3 0.01 -0.08 0.15 -0.04 1.79 1.83 2khdA19 LYS 41 HG2 0.00 -0.08 -0.13 -0.04 1.46 1.22 2khdA19 LYS 41 HG3 0.00 0.02 0.01 -0.04 1.46 1.46 2khdA19 LYS 41 HD2 0.01 0.11 -0.21 -0.04 1.69 1.55 2khdA19 LYS 41 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 2khdA19 LYS 41 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.87 2khdA19 LYS 41 HE3 0.01 0.00 -0.04 -0.04 2.99 2.91 2khdA19 ALA 42 H 0.01 0.11 -0.16 -0.55 8.40 7.81 2khdA19 ALA 42 HA -0.04 0.09 0.38 -0.75 4.34 4.01 2khdA19 ALA 42 HB3 -0.13 0.02 0.05 -0.04 1.41 1.31 2khdA19 HIS 43 H 0.05 0.13 -0.41 -0.55 8.41 7.63 2khdA19 HIS 43 HA -0.00 0.07 0.42 -0.75 4.63 4.36 2khdA19 HIS 43 HB2 -0.00 0.19 0.03 -0.04 3.26 3.44 2khdA19 HIS 43 HB3 -0.00 0.05 -0.01 -0.04 3.20 3.20 2khdA19 HIS 43 HD2 0.00 0.06 0.03 -0.04 6.97 7.02 2khdA19 HIS 43 HE1 0.00 0.04 0.03 -0.04 7.75 7.78 2khdA19 LEU 44 H 0.07 0.33 -0.38 -0.55 8.37 7.85 2khdA19 LEU 44 HA -0.02 0.08 0.20 -0.75 4.35 3.85 2khdA19 LEU 44 HB2 -0.01 0.11 0.03 -0.04 1.64 1.73 2khdA19 LEU 44 HB3 -0.04 -0.05 -0.16 -0.04 1.64 1.34 2khdA19 LEU 44 HG 0.03 0.16 -0.27 -0.04 1.64 1.53 2khdA19 LEU 44 HD13 -0.02 0.01 -0.50 -0.04 0.93 0.38 2khdA19 LEU 44 HD23 -0.04 -0.01 -0.52 -0.04 0.89 0.28 2khdA19 GLU 45 H -0.01 0.47 -0.23 -0.55 8.60 8.29 2khdA19 GLU 45 HA -0.01 0.04 0.41 -0.75 4.29 3.97 2khdA19 GLU 45 HB2 -0.02 0.08 0.11 -0.04 2.09 2.22 2khdA19 GLU 45 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 2khdA19 GLU 45 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 2khdA19 GLU 45 HG3 -0.00 0.10 0.01 -0.04 2.34 2.41 2khdA19 GLY 46 H -0.02 0.42 -0.25 -0.55 8.43 8.03 2khdA19 GLY 46 HA2 -0.00 0.02 0.41 -0.51 4.01 3.93 2khdA19 GLY 46 HA3 -0.01 0.06 0.31 -0.51 4.01 3.86 2khdA19 LYS 47 H -0.00 0.52 -0.25 -0.55 8.42 8.13 2khdA19 LYS 47 HA 0.03 0.06 0.55 -0.75 4.32 4.21 2khdA19 LYS 47 HB2 -0.05 0.10 0.06 -0.04 1.87 1.94 2khdA19 LYS 47 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.72 2khdA19 LYS 47 HG2 0.04 -0.03 0.01 -0.04 1.46 1.45 2khdA19 LYS 47 HG3 0.05 -0.00 0.02 -0.04 1.46 1.49 2khdA19 LYS 47 HD2 0.05 -0.09 0.02 -0.04 1.69 1.63 2khdA19 LYS 47 HD3 0.02 0.06 -0.03 -0.04 1.68 1.68 2khdA19 LYS 47 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 2khdA19 LYS 47 HE3 0.05 -0.02 0.02 -0.04 2.99 2.99 2khdA19 LEU 48 H -0.05 0.31 -0.46 -0.55 8.37 7.62 2khdA19 LEU 48 HA -0.20 0.00 0.39 -0.75 4.35 3.79 2khdA19 LEU 48 HB2 -0.07 0.15 0.08 -0.04 1.64 1.76 2khdA19 LEU 48 HB3 -0.02 0.12 0.15 -0.04 1.64 1.85 2khdA19 LEU 48 HG -0.01 -0.04 -0.24 -0.04 1.64 1.31 2khdA19 LEU 48 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2khdA19 LEU 48 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.74 2khdA19 ALA 49 H 0.02 0.47 -0.27 -0.55 8.40 8.07 2khdA19 ALA 49 HA 0.05 0.01 0.35 -0.75 4.34 3.99 2khdA19 ALA 49 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 2khdA19 GLU 50 H 0.09 0.27 -0.53 -0.55 8.60 7.88 2khdA19 GLU 50 HA 0.08 0.02 0.43 -0.75 4.29 4.06 2khdA19 GLU 50 HB2 0.19 0.26 0.14 -0.04 2.09 2.64 2khdA19 GLU 50 HB3 0.10 -0.04 0.00 -0.04 1.99 2.01 2khdA19 GLU 50 HG2 0.06 -0.00 0.04 -0.04 2.34 2.40 2khdA19 GLU 50 HG3 0.05 -0.04 0.03 -0.04 2.34 2.34 2khdA19 TYR 51 H 0.35 0.36 -0.20 -0.55 8.29 8.24 2khdA19 TYR 51 HA -0.00 0.01 0.36 -0.75 4.56 4.17 2khdA19 TYR 51 HB2 0.01 0.19 0.17 -0.04 3.06 3.40 2khdA19 TYR 51 HB3 -0.04 -0.05 -0.08 -0.04 2.98 2.76 2khdA19 TYR 51 HD2 -0.05 -0.03 -0.03 -0.04 7.15 7.00 2khdA19 TYR 51 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.74 2khdA19 ILE 52 H 0.16 0.46 -0.25 -0.55 8.25 8.07 2khdA19 ILE 52 HA 0.14 0.00 0.36 -0.75 4.18 3.93 2khdA19 ILE 52 HB 0.08 0.14 0.11 -0.04 1.89 2.17 2khdA19 ILE 52 HG12 -0.20 -0.03 -0.06 -0.04 1.49 1.16 2khdA19 ILE 52 HG13 0.03 0.06 -0.03 -0.04 1.21 1.24 2khdA19 ILE 52 HG23 0.12 -0.01 -0.10 -0.04 0.93 0.90 2khdA19 ILE 52 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.69 2khdA19 SER 53 H 0.10 0.45 -0.22 -0.55 8.46 8.24 2khdA19 SER 53 HA 0.07 0.01 0.37 -0.75 4.49 4.19 2khdA19 SER 53 HB2 0.06 0.13 0.19 -0.04 3.95 4.29 2khdA19 SER 53 HB3 0.05 -0.05 0.04 -0.04 3.93 3.93 2khdA19 LEU 54 H 0.09 0.46 -0.16 -0.55 8.37 8.21 2khdA19 LEU 54 HA 0.08 0.01 0.44 -0.75 4.35 4.13 2khdA19 LEU 54 HB2 0.07 0.13 0.13 -0.04 1.64 1.93 2khdA19 LEU 54 HB3 0.11 -0.05 -0.02 -0.04 1.64 1.64 2khdA19 LEU 54 HG -0.10 -0.01 -0.00 -0.04 1.64 1.49 2khdA19 LEU 54 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2khdA19 LEU 54 HD23 0.01 0.08 -0.01 -0.04 0.89 0.93 2khdA19 ALA 55 H 0.24 0.50 -0.19 -0.55 8.40 8.40 2khdA19 ALA 55 HA 0.12 -0.06 0.41 -0.75 4.34 4.06 2khdA19 ALA 55 HB3 -0.19 0.02 0.05 -0.04 1.41 1.26 2khdA19 LYS 56 H 0.11 0.72 -0.13 -0.55 8.42 8.56 2khdA19 LYS 56 HA 0.10 0.20 0.56 -0.75 4.32 4.43 2khdA19 LYS 56 HB2 0.09 0.01 0.14 -0.04 1.87 2.07 2khdA19 LYS 56 HB3 0.07 0.00 0.12 -0.04 1.79 1.94 2khdA19 LYS 56 HG2 0.05 -0.01 -0.00 -0.04 1.46 1.45 2khdA19 LYS 56 HG3 0.07 0.05 0.19 -0.04 1.46 1.74 2khdA19 LYS 56 HD2 0.07 -0.05 0.01 -0.04 1.69 1.69 2khdA19 LYS 56 HD3 0.05 -0.03 -0.00 -0.04 1.68 1.65 2khdA19 LYS 56 HE2 0.04 -0.06 -0.00 -0.04 2.99 2.93 2khdA19 LYS 56 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 2khdA19 GLN 57 H 0.09 0.37 -0.19 -0.55 8.47 8.20 2khdA19 GLN 57 HA 0.04 -0.00 0.36 -0.75 4.36 4.01 2khdA19 GLN 57 HB2 0.07 0.08 0.16 -0.04 2.15 2.42 2khdA19 GLN 57 HB3 0.05 -0.08 -0.00 -0.04 2.02 1.95 2khdA19 GLN 57 HG2 0.04 -0.06 0.02 -0.04 2.40 2.36 2khdA19 GLN 57 HG3 0.05 0.18 0.10 -0.04 2.39 2.68 2khdA19 GLN 57 HE21 0.04 0.05 -0.10 -0.04 6.97 6.93 2khdA19 GLN 57 HE22 0.03 -0.07 -0.06 -0.04 7.69 7.55 2khdA19 VAL 58 H 0.13 0.47 -0.17 -0.55 8.24 8.12 2khdA19 VAL 58 HA 0.10 -0.04 0.41 -0.75 4.13 3.85 2khdA19 VAL 58 HB 0.24 0.09 0.16 -0.04 2.12 2.57 2khdA19 VAL 58 HG13 0.15 -0.05 -0.08 -0.04 0.97 0.95 2khdA19 VAL 58 HG23 0.15 -0.01 0.02 -0.04 0.95 1.06 2khdA19 TYR 59 H 0.21 0.70 -0.15 -0.55 8.29 8.50 2khdA19 TYR 59 HA 0.07 0.02 0.83 -0.75 4.56 4.72 2khdA19 TYR 59 HB2 0.20 -0.15 -0.13 -0.04 3.06 2.95 2khdA19 TYR 59 HB3 0.02 0.07 -0.01 -0.04 2.98 3.01 2khdA19 TYR 59 HD2 0.04 -0.03 -0.44 -0.04 7.15 6.67 2khdA19 TYR 59 HE2 0.02 0.07 -0.08 -0.04 6.85 6.81 2khdA19 ALA 60 H -0.60 0.03 0.04 -0.55 8.40 7.33 2khdA19 ALA 60 HA -0.10 0.11 0.33 -0.75 4.34 3.93 2khdA19 ALA 60 HB3 -0.29 -0.01 0.16 -0.04 1.41 1.23 2khdA19 ASN 61 H -0.14 0.05 0.02 -0.55 8.53 7.91 2khdA19 ASN 61 HA 0.06 0.14 0.68 -0.75 4.76 4.88 2khdA19 ASN 61 HB2 0.06 -0.04 0.19 -0.04 2.88 3.05 2khdA19 ASN 61 HB3 0.05 0.02 0.05 -0.04 2.79 2.87 2khdA19 ASN 61 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 2khdA19 ASN 61 HD22 0.00 -0.01 0.03 -0.04 7.74 7.73 2khdA19 VAL 62 H 0.15 0.36 0.10 -0.55 8.24 8.29 2khdA19 VAL 62 HA 0.06 0.13 0.55 -0.75 4.13 4.12 2khdA19 VAL 62 HB 0.10 0.19 -0.09 -0.04 2.12 2.27 2khdA19 VAL 62 HG13 0.17 -0.03 -0.05 -0.04 0.97 1.02 2khdA19 VAL 62 HG23 -0.18 0.00 -0.15 -0.04 0.95 0.57 2khdA19 GLU 63 H -0.12 0.31 0.29 -0.55 8.60 8.53 2khdA19 GLU 63 HA -0.16 0.16 0.90 -0.75 4.29 4.43 2khdA19 GLU 63 HB2 -0.08 0.07 -0.01 -0.04 2.09 2.03 2khdA19 GLU 63 HB3 -0.12 -0.04 0.13 -0.04 1.99 1.93 2khdA19 GLU 63 HG2 -0.19 -0.02 -0.20 -0.04 2.34 1.88 2khdA19 GLU 63 HG3 -0.20 0.03 0.07 -0.04 2.34 2.19 2khdA19 TYR 64 H -0.66 0.27 0.22 -0.55 8.29 7.56 2khdA19 TYR 64 HA -0.40 0.16 0.85 -0.75 4.56 4.41 2khdA19 TYR 64 HB2 -1.29 0.09 0.08 -0.04 3.06 1.90 2khdA19 TYR 64 HB3 -1.47 -0.05 -0.15 -0.04 2.98 1.27 2khdA19 TYR 64 HD2 -0.28 0.00 -0.36 -0.04 7.15 6.46 2khdA19 TYR 64 HE2 -0.05 0.02 -0.07 -0.04 6.85 6.71 2khdA19 GLU 65 H -0.14 0.47 0.35 -0.55 8.60 8.73 2khdA19 GLU 65 HA -0.13 0.16 0.85 -0.75 4.29 4.41 2khdA19 GLU 65 HB2 -0.10 0.02 -0.14 -0.04 2.09 1.82 2khdA19 GLU 65 HB3 -0.07 -0.06 0.03 -0.04 1.99 1.85 2khdA19 GLU 65 HG2 0.01 -0.07 -0.04 -0.04 2.34 2.20 2khdA19 GLU 65 HG3 -0.03 0.10 -0.12 -0.04 2.34 2.25 2khdA19 VAL 66 H -0.02 0.19 0.17 -0.55 8.24 8.03 2khdA19 VAL 66 HA 0.00 0.18 1.10 -0.75 4.13 4.66 2khdA19 VAL 66 HB 0.02 0.11 0.03 -0.04 2.12 2.24 2khdA19 VAL 66 HG13 0.09 -0.03 -0.19 -0.04 0.97 0.79 2khdA19 VAL 66 HG23 0.02 -0.02 0.08 -0.04 0.95 1.00 2khdA19 ALA 67 H -0.07 0.53 0.31 -0.55 8.40 8.62 2khdA19 ALA 67 HA -0.03 0.05 0.56 -0.75 4.34 4.17 2khdA19 ALA 67 HB3 -0.21 0.01 0.09 -0.04 1.41 1.25 2khdA19 PRO 68 HA 0.01 0.02 0.39 -0.51 4.44 4.35 2khdA19 PRO 68 HB2 0.02 -0.00 0.06 -0.04 2.28 2.32 2khdA19 PRO 68 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2khdA19 PRO 68 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 2khdA19 PRO 68 HG3 0.03 0.05 0.11 -0.04 2.03 2.17 2khdA19 PRO 68 HD2 -0.00 0.09 0.21 -0.04 3.68 3.93 2khdA19 PRO 68 HD3 0.03 0.12 0.23 -0.04 3.65 3.99 2khdA19 VAL 69 H 0.01 0.17 0.21 -0.55 8.24 8.08 2khdA19 VAL 69 HA 0.02 0.11 0.91 -0.75 4.13 4.42 2khdA19 VAL 69 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 2khdA19 VAL 69 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.90 2khdA19 VAL 69 HG23 0.02 0.06 -0.14 -0.04 0.95 0.85 2khdA19 ALA 70 H 0.02 0.15 0.15 -0.55 8.40 8.17 2khdA19 ALA 70 HA 0.01 0.11 0.52 -0.75 4.34 4.23 2khdA19 ALA 70 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2khdA19 ASP 71 H 0.01 0.18 0.21 -0.55 8.40 8.25 2khdA19 ASP 71 HA 0.01 0.11 0.49 -0.75 4.63 4.48 2khdA19 ASP 71 HB2 0.01 0.06 0.18 -0.04 2.71 2.92 2khdA19 ASP 71 HB3 0.01 -0.01 0.15 -0.04 2.70 2.81 2khdA19 ASN 72 H 0.01 0.05 -0.15 -0.55 8.53 7.89 2khdA19 ASN 72 HA 0.02 0.13 0.69 -0.75 4.76 4.85 2khdA19 ASN 72 HB2 0.02 0.06 0.15 -0.04 2.88 3.06 2khdA19 ASN 72 HB3 0.01 -0.02 0.05 -0.04 2.79 2.80 2khdA19 ASN 72 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2khdA19 ASN 72 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2khdA19 ALA 73 H 0.02 0.25 -0.86 -0.55 8.40 7.26 2khdA19 ALA 73 HA 0.02 -0.03 0.43 -0.75 4.34 4.00 2khdA19 ALA 73 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 2khdA19 THR 74 H 0.02 0.03 0.23 -0.55 8.28 8.01 2khdA19 THR 74 HA 0.03 0.53 0.83 -0.75 4.39 5.04 2khdA19 THR 74 HB 0.05 0.08 0.26 -0.04 4.32 4.67 2khdA19 THR 74 HG23 0.03 0.01 0.02 -0.04 1.22 1.23 2khdA19 GLU 75 H -0.01 0.00 0.01 -0.55 8.60 8.06 2khdA19 GLU 75 HA -0.21 0.33 0.87 -0.75 4.29 4.53 2khdA19 GLU 75 HB2 0.01 0.04 -0.15 -0.04 2.09 1.94 2khdA19 GLU 75 HB3 -0.07 -0.08 -0.03 -0.04 1.99 1.77 2khdA19 GLU 75 HG2 -0.32 0.04 -0.19 -0.04 2.34 1.83 2khdA19 GLU 75 HG3 -1.04 0.03 -0.05 -0.04 2.34 1.25 2khdA19 LEU 76 H -0.31 0.37 0.25 -0.55 8.37 8.13 2khdA19 LEU 76 HA -0.04 0.14 0.89 -0.75 4.35 4.59 2khdA19 LEU 76 HB2 -0.09 0.05 -0.08 -0.04 1.64 1.48 2khdA19 LEU 76 HB3 -0.13 -0.16 0.13 -0.04 1.64 1.44 2khdA19 LEU 76 HG 0.01 0.03 -0.21 -0.04 1.64 1.43 2khdA19 LEU 76 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 2khdA19 LEU 76 HD23 -0.03 0.00 -0.19 -0.04 0.89 0.64 2khdA19 HIS 77 H 0.07 0.22 0.09 -0.55 8.41 8.25 2khdA19 HIS 77 HA -0.04 0.20 0.94 -0.75 4.63 4.97 2khdA19 HIS 77 HB2 -0.03 0.00 0.01 -0.04 3.26 3.20 2khdA19 HIS 77 HB3 -0.02 -0.02 0.18 -0.04 3.20 3.30 2khdA19 HIS 77 HD2 -0.00 0.13 -0.06 -0.04 6.97 7.00 2khdA19 HIS 77 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 2khdA19 ALA 78 H 0.22 0.60 0.35 -0.55 8.40 9.02 2khdA19 ALA 78 HA 0.04 0.15 0.96 -0.75 4.34 4.73 2khdA19 ALA 78 HB3 0.13 -0.01 -0.14 -0.04 1.41 1.34 2khdA19 ARG 79 H -0.00 0.49 0.39 -0.55 8.46 8.79 2khdA19 ARG 79 HA 0.25 0.18 1.04 -0.75 4.34 5.06 2khdA19 ARG 79 HB2 -0.01 -0.10 0.09 -0.04 1.90 1.84 2khdA19 ARG 79 HB3 0.06 0.06 0.02 -0.04 1.80 1.91 2khdA19 ARG 79 HG2 0.13 0.06 0.00 -0.04 1.67 1.82 2khdA19 ARG 79 HG3 0.06 -0.08 -0.41 -0.04 1.67 1.21 2khdA19 ARG 79 HD2 0.01 0.03 -0.08 -0.04 3.22 3.14 2khdA19 ARG 79 HD3 0.02 0.02 -0.07 -0.04 3.22 3.14 2khdA19 PHE 80 H 0.34 0.44 0.27 -0.55 8.34 8.84 2khdA19 PHE 80 HA -0.04 0.24 1.02 -0.75 4.62 5.08 2khdA19 PHE 80 HB2 -0.01 -0.04 -0.01 -0.04 3.15 3.04 2khdA19 PHE 80 HB3 -0.70 0.06 -0.11 -0.04 3.06 2.26 2khdA19 PHE 80 HD2 -0.10 -0.03 -0.31 -0.04 7.28 6.79 2khdA19 PHE 80 HE2 -0.17 0.00 -0.23 -0.04 7.38 6.94 2khdA19 PHE 80 HZ -0.27 0.00 -0.19 -0.04 7.32 6.82 2khdA19 LYS 81 H -0.21 0.73 0.33 -0.55 8.42 8.71 2khdA19 LYS 81 HA -0.07 0.19 1.03 -0.75 4.32 4.71 2khdA19 LYS 81 HB2 -0.10 -0.10 -0.03 -0.04 1.87 1.60 2khdA19 LYS 81 HB3 -0.17 -0.04 0.27 -0.04 1.79 1.81 2khdA19 LYS 81 HG2 -0.16 0.14 -0.20 -0.04 1.46 1.19 2khdA19 LYS 81 HG3 -0.07 0.03 -0.10 -0.04 1.46 1.28 2khdA19 LYS 81 HD2 -0.06 -0.08 -0.09 -0.04 1.69 1.42 2khdA19 LYS 81 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.54 2khdA19 LYS 81 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2khdA19 LYS 81 HE3 -0.05 0.07 -0.06 -0.04 2.99 2.91 2khdA19 PHE 82 H 0.05 0.32 0.08 -0.55 8.34 8.24 2khdA19 PHE 82 HA -0.50 0.20 0.72 -0.75 4.62 4.29 2khdA19 PHE 82 HB2 -0.10 0.04 0.12 -0.04 3.15 3.17 2khdA19 PHE 82 HB3 -0.13 -0.09 0.16 -0.04 3.06 2.95 2khdA19 PHE 82 HD2 -0.07 0.04 -0.12 -0.04 7.28 7.08 2khdA19 PHE 82 HE2 -0.28 0.03 -0.10 -0.04 7.38 6.99 2khdA19 PHE 82 HZ -2.02 0.02 -0.11 -0.04 7.32 5.17 2khdA19 GLU 83 H 0.12 -0.00 0.17 -0.55 8.60 8.35 2khdA19 GLU 83 HA -0.02 0.12 0.50 -0.75 4.29 4.14 2khdA19 GLU 83 HB2 0.01 0.21 -0.18 -0.04 2.09 2.08 2khdA19 GLU 83 HB3 0.13 -0.09 -0.02 -0.04 1.99 1.96 2khdA19 GLU 83 HG2 0.15 -0.00 -0.01 -0.04 2.34 2.44 2khdA19 GLU 83 HG3 0.07 -0.05 -0.05 -0.04 2.34 2.26 2khdA19 VAL 84 H 0.06 0.05 0.26 -0.55 8.24 8.06 2khdA19 VAL 84 HA 0.02 0.30 0.90 -0.75 4.13 4.60 2khdA19 VAL 84 HB 0.02 -0.08 0.18 -0.04 2.12 2.20 2khdA19 VAL 84 HG13 0.04 0.04 -0.17 -0.04 0.97 0.84 2khdA19 VAL 84 HG23 0.03 -0.08 0.03 -0.04 0.95 0.88 2khdA19 SER 85 H 0.01 0.25 0.21 -0.55 8.46 8.38 2khdA19 SER 85 HA -0.02 0.16 0.54 -0.75 4.49 4.41 2khdA19 SER 85 HB2 -0.00 -0.00 0.16 -0.04 3.95 4.06 2khdA19 SER 85 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00 2khdA19 ALA 86 H -0.01 0.06 -0.20 -0.55 8.40 7.71 2khdA19 ALA 86 HA -0.02 0.12 0.43 -0.75 4.34 4.11 2khdA19 ALA 86 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2khdA19 GLU 87 H -0.06 0.12 -0.27 -0.55 8.60 7.83 2khdA19 GLU 87 HA -0.10 0.12 0.45 -0.75 4.29 4.01 2khdA19 GLU 87 HB2 -0.18 0.00 0.11 -0.04 2.09 1.98 2khdA19 GLU 87 HB3 -0.30 0.07 -0.00 -0.04 1.99 1.72 2khdA19 GLU 87 HG2 0.04 0.10 -0.00 -0.04 2.34 2.44 2khdA19 GLU 87 HG3 0.02 -0.12 0.02 -0.04 2.34 2.22 2khdA19 LYS 88 H -0.21 0.17 -0.34 -0.55 8.42 7.48 2khdA19 LYS 88 HA -0.43 0.05 0.38 -0.75 4.32 3.56 2khdA19 LYS 88 HB2 -0.11 0.02 0.09 -0.04 1.87 1.83 2khdA19 LYS 88 HB3 -0.07 0.15 0.19 -0.04 1.79 2.02 2khdA19 LYS 88 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 2khdA19 LYS 88 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2khdA19 LYS 88 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 2khdA19 LYS 88 HD3 -0.02 0.01 -0.45 -0.04 1.68 1.18 2khdA19 LYS 88 HE2 0.04 0.00 -0.01 -0.04 2.99 2.97 2khdA19 LYS 88 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 2khdA19 LEU 89 H -0.08 0.44 -0.12 -0.55 8.37 8.07 2khdA19 LEU 89 HA -0.03 0.05 0.44 -0.75 4.35 4.05 2khdA19 LEU 89 HB2 -0.04 0.07 0.15 -0.04 1.64 1.79 2khdA19 LEU 89 HB3 -0.03 0.00 0.02 -0.04 1.64 1.60 2khdA19 LEU 89 HG -0.03 0.06 0.10 -0.04 1.64 1.73 2khdA19 LEU 89 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 2khdA19 LEU 89 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 2khdA19 ILE 90 H -0.06 0.39 -0.20 -0.55 8.25 7.82 2khdA19 ILE 90 HA -0.04 0.04 0.43 -0.75 4.18 3.86 2khdA19 ILE 90 HB -0.04 0.02 0.19 -0.04 1.89 2.02 2khdA19 ILE 90 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.45 2khdA19 ILE 90 HG13 -0.03 0.07 0.12 -0.04 1.21 1.34 2khdA19 ILE 90 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 2khdA19 ILE 90 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2khdA19 PHE 91 H -0.04 0.72 -0.11 -0.55 8.34 8.36 2khdA19 PHE 91 HA -0.13 0.02 0.43 -0.75 4.62 4.18 2khdA19 PHE 91 HB2 -0.35 0.03 0.09 -0.04 3.15 2.87 2khdA19 PHE 91 HB3 -0.39 0.03 0.13 -0.04 3.06 2.80 2khdA19 PHE 91 HD2 -0.03 0.02 -0.14 -0.04 7.28 7.09 2khdA19 PHE 91 HE2 -0.19 0.01 -0.07 -0.04 7.38 7.10 2khdA19 PHE 91 HZ -0.42 -0.00 -0.08 -0.04 7.32 6.77 2khdA19 GLU 92 H -0.03 0.71 -0.11 -0.55 8.60 8.62 2khdA19 GLU 92 HA -0.17 -0.01 0.41 -0.75 4.29 3.77 2khdA19 GLU 92 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 2khdA19 GLU 92 HB3 -0.04 0.06 0.15 -0.04 1.99 2.11 2khdA19 GLU 92 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2khdA19 GLU 92 HG3 -0.03 -0.04 -0.07 -0.04 2.34 2.16 2khdA19 LEU 93 H -0.10 0.49 -0.34 -0.55 8.37 7.88 2khdA19 LEU 93 HA -0.06 0.01 0.43 -0.75 4.35 3.98 2khdA19 LEU 93 HB2 -0.04 0.04 0.14 -0.04 1.64 1.74 2khdA19 LEU 93 HB3 -0.07 0.16 0.19 -0.04 1.64 1.88 2khdA19 LEU 93 HG -0.02 -0.06 0.02 -0.04 1.64 1.55 2khdA19 LEU 93 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.87 2khdA19 LEU 93 HD23 -0.04 0.00 -0.18 -0.04 0.89 0.62 2khdA19 LYS 94 H -0.20 0.46 -0.16 -0.55 8.42 7.97 2khdA19 LYS 94 HA -0.16 0.00 0.45 -0.75 4.32 3.86 2khdA19 LYS 94 HB2 -0.38 0.13 0.19 -0.04 1.87 1.77 2khdA19 LYS 94 HB3 -0.24 -0.05 0.03 -0.04 1.79 1.48 2khdA19 LYS 94 HG2 -0.09 -0.06 0.04 -0.04 1.46 1.31 2khdA19 LYS 94 HG3 -0.10 0.18 0.11 -0.04 1.46 1.61 2khdA19 LYS 94 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 2khdA19 LYS 94 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.56 2khdA19 LYS 94 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2khdA19 LYS 94 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 2khdA19 THR 95 H -0.56 0.63 -0.12 -0.55 8.28 7.68 2khdA19 THR 95 HA -0.78 0.00 0.45 -0.75 4.39 3.31 2khdA19 THR 95 HB -0.37 -0.03 0.05 -0.04 4.32 3.93 2khdA19 THR 95 HG23 -1.60 0.02 0.02 -0.04 1.22 -0.39 2khdA19 ARG 96 H -0.18 0.59 -0.19 -0.55 8.46 8.13 2khdA19 ARG 96 HA 0.01 0.01 0.44 -0.75 4.34 4.05 2khdA19 ARG 96 HB2 -0.03 0.12 0.20 -0.04 1.90 2.15 2khdA19 ARG 96 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 2khdA19 ARG 96 HG2 -0.03 0.04 0.11 -0.04 1.67 1.76 2khdA19 ARG 96 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.55 2khdA19 ARG 96 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 2khdA19 ARG 96 HD3 0.05 -0.02 0.04 -0.04 3.22 3.24 2khdA19 ALA 97 H -0.10 0.50 -0.22 -0.55 8.40 8.05 2khdA19 ALA 97 HA -0.11 0.05 0.32 -0.75 4.34 3.83 2khdA19 ALA 97 HB3 -0.11 0.02 0.08 -0.04 1.41 1.35 2khdA19 LEU 98 H -0.12 0.52 -0.12 -0.55 8.37 8.11 2khdA19 LEU 98 HA -0.04 -0.02 0.44 -0.75 4.35 3.97 2khdA19 LEU 98 HB2 -0.09 0.08 0.17 -0.04 1.64 1.76 2khdA19 LEU 98 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 2khdA19 LEU 98 HG -0.13 0.09 0.10 -0.04 1.64 1.67 2khdA19 LEU 98 HD13 -0.15 -0.02 -0.06 -0.04 0.93 0.66 2khdA19 LEU 98 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.80 2khdA19 ALA 99 H 0.02 0.58 -0.15 -0.55 8.40 8.30 2khdA19 ALA 99 HA 0.09 0.01 0.48 -0.75 4.34 4.16 2khdA19 ALA 99 HB3 0.15 0.00 0.15 -0.04 1.41 1.67 2khdA19 ARG 100 H 0.01 0.61 -0.17 -0.55 8.46 8.35 2khdA19 ARG 100 HA -0.02 0.05 0.63 -0.75 4.34 4.24 2khdA19 ARG 100 HB2 0.03 0.06 0.07 -0.04 1.90 2.01 2khdA19 ARG 100 HB3 0.08 -0.07 0.04 -0.04 1.80 1.81 2khdA19 ARG 100 HG2 0.03 -0.03 0.04 -0.04 1.67 1.66 2khdA19 ARG 100 HG3 0.08 -0.10 0.00 -0.04 1.67 1.61 2khdA19 ARG 100 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 2khdA19 ARG 100 HD3 -0.06 0.04 -0.07 -0.04 3.22 3.09 2khdA19 LEU 101 H -0.02 0.08 -0.62 -0.55 8.37 7.26 2khdA19 LEU 101 HA -0.06 -0.07 0.44 -0.75 4.35 3.91 2khdA19 LEU 101 HB2 0.01 0.04 -0.22 -0.04 1.64 1.42 2khdA19 LEU 101 HB3 0.02 0.12 0.09 -0.04 1.64 1.83 2khdA19 LEU 101 HG -0.08 -0.23 0.16 -0.04 1.64 1.44 2khdA19 LEU 101 HD13 -0.02 0.00 0.07 -0.04 0.93 0.94 2khdA19 LEU 101 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2khdA19 GLU 102 H -0.14 0.04 0.13 -0.55 8.60 8.09 2khdA19 GLU 102 HA -0.24 0.00 0.34 -0.75 4.29 3.64 2khdA19 GLU 102 HB2 -0.46 0.02 0.05 -0.04 2.09 1.67 2khdA19 GLU 102 HB3 -0.50 -0.04 0.12 -0.04 1.99 1.52 2khdA19 GLU 102 HG2 -0.15 0.00 0.12 -0.04 2.34 2.27 2khdA19 GLU 102 HG3 -0.18 0.02 0.06 -0.04 2.34 2.20 2khdA19 HIS 103 H -0.06 0.10 0.15 -0.55 8.41 8.05 2khdA19 HIS 103 HA 0.03 -0.01 0.30 -0.75 4.63 4.20 2khdA19 HIS 103 HB2 0.07 0.20 -0.05 -0.04 3.26 3.44 2khdA19 HIS 103 HB3 0.04 -0.02 0.12 -0.04 3.20 3.30 2khdA19 HIS 103 HD2 -0.01 -0.00 0.06 -0.04 6.97 6.97 2khdA19 HIS 103 HE1 -0.04 0.00 -0.04 -0.04 7.75 7.63 2khdA19 HIS 104 H -0.22 -0.07 -0.69 -0.55 8.41 6.88 2khdA19 HIS 104 HA 0.05 0.08 0.22 -0.75 4.63 4.22 2khdA19 HIS 104 HB2 0.07 0.03 -0.26 -0.04 3.26 3.07 2khdA19 HIS 104 HB3 0.05 -0.01 0.13 -0.04 3.20 3.34 2khdA19 HIS 104 HD2 0.05 -0.05 -0.13 -0.04 6.97 6.79 2khdA19 HIS 104 HE1 -0.00 -0.02 -0.06 -0.04 7.75 7.63 2khdA19 HIS 105 H 0.09 0.57 -0.10 -0.55 8.41 8.43 2khdA19 HIS 105 HA -0.04 -0.09 0.36 -0.75 4.63 4.10 2khdA19 HIS 105 HB2 -0.07 0.13 0.11 -0.04 3.26 3.39 2khdA19 HIS 105 HB3 -0.10 -0.01 -0.04 -0.04 3.20 3.01 2khdA19 HIS 105 HD2 -0.37 -0.06 -0.04 -0.04 6.97 6.46 2khdA19 HIS 105 HE1 -0.15 -0.08 -0.02 -0.04 7.75 7.46 2khdA19 HIS 106 H 0.04 0.01 -0.01 -0.55 8.41 7.91 2khdA19 HIS 106 HA -0.08 0.09 0.48 -0.75 4.63 4.36 2khdA19 HIS 106 HB2 -0.05 0.00 0.05 -0.04 3.26 3.23 2khdA19 HIS 106 HB3 -0.02 0.01 0.09 -0.04 3.20 3.24 2khdA19 HIS 106 HD2 -0.05 0.12 -0.29 -0.04 6.97 6.71 2khdA19 HIS 106 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2khdA19 HIS 107 H 0.11 0.09 0.21 -0.55 8.41 8.27 2khdA19 HIS 107 HA -0.16 0.08 0.53 -0.75 4.63 4.32 2khdA19 HIS 107 HB2 -0.01 -0.02 0.15 -0.04 3.26 3.35 2khdA19 HIS 107 HB3 -0.00 -0.07 0.04 -0.04 3.20 3.14 2khdA19 HIS 107 HD2 0.04 -0.06 0.03 -0.04 6.97 6.93 2khdA19 HIS 107 HE1 0.04 0.02 0.07 -0.04 7.75 7.84 2khdA19 HIS 108 H 0.09 0.13 0.09 -0.55 8.41 8.17 2khdA19 HIS 108 HA 0.04 0.11 0.18 -0.75 4.63 4.20 2khdA19 HIS 108 HB2 -0.02 0.04 0.09 -0.04 3.26 3.33 2khdA19 HIS 108 HB3 0.02 -0.01 0.09 -0.04 3.20 3.25 2khdA19 HIS 108 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 2khdA19 HIS 108 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73