============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 3 0.840 -17.614 11.545 14.491 -99.200 -91.000 TYR 17 0.840 -1.722 12.514 0.145 -99.200 -91.000 PHE 29 1.000 -2.741 -0.320 17.045 -99.200 -91.000 TYR 33 0.840 11.335 -5.217 15.049 -99.200 -91.000 TRP 34 1.040 5.935 0.314 13.490 -99.200 -91.000 TRP6 34 1.020 8.092 1.272 13.638 -99.200 -91.000 HIS 36 0.900 1.055 -7.856 17.685 -99.200 -91.000 TYR 42 0.840 0.604 -7.175 5.879 -99.200 -91.000 PHE 52 1.000 2.358 -5.197 -0.816 -99.200 -91.000 PHE 58 1.000 10.829 -6.610 2.696 -99.200 -91.000 TRP 64 1.040 10.310 3.713 3.951 -99.200 -91.000 TRP6 64 1.020 12.356 4.299 4.961 -99.200 -91.000 PHE 67 1.000 6.188 -9.214 -1.869 -99.200 -91.000 HIS 83 0.900 8.975 17.363 -7.737 -99.200 -91.000 HIS 98 0.900 -5.870 6.869 -1.395 -99.200 -91.000 HIS 101 0.900 5.610 8.221 -5.338 -99.200 -91.000 PHE 103 1.000 12.934 2.860 -4.898 -99.200 -91.000 TYR 114 0.840 4.890 -3.335 -8.304 -99.200 -91.000 PHE 123 1.000 -1.154 -4.872 12.680 -99.200 -91.000 HIS 127 0.900 -10.513 -13.937 13.809 -99.200 -91.000 TYR 134 0.840 -14.772 -3.270 2.566 -99.200 -91.000 TYR 137 0.840 -11.277 -5.576 0.999 -99.200 -91.000 HIS 139 0.900 -13.651 -15.465 -4.221 -99.200 -91.000 PHE 141 1.000 -7.232 -13.837 3.567 -99.200 -91.000 HIS 146 0.900 -14.495 -28.162 -0.134 -99.200 -91.000 HIS 147 0.900 -18.844 -25.296 6.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kznA17 MET 1 HA 0.11 -0.09 0.18 -0.75 4.52 3.96 2kznA17 MET 1 HB2 0.12 0.00 0.05 -0.04 2.15 2.28 2kznA17 MET 1 HB3 0.31 -0.02 -0.11 -0.04 2.03 2.16 2kznA17 MET 1 HG2 0.10 -0.01 -0.00 -0.04 2.63 2.68 2kznA17 MET 1 HG3 0.07 0.01 0.02 -0.04 2.56 2.61 2kznA17 MET 1 HE3 -0.05 -0.01 -0.07 -0.04 2.10 1.94 2kznA17 ALA 2 H -0.02 0.11 0.01 -0.55 8.40 7.95 2kznA17 ALA 2 HA -0.04 0.15 0.59 -0.75 4.34 4.28 2kznA17 ALA 2 HB3 -0.12 -0.00 0.14 -0.04 1.41 1.38 2kznA17 TYR 3 H 0.08 0.64 0.06 -0.55 8.29 8.52 2kznA17 TYR 3 HA 0.00 0.08 0.63 -0.75 4.56 4.53 2kznA17 TYR 3 HB2 0.01 0.08 -0.16 -0.04 3.06 2.94 2kznA17 TYR 3 HB3 0.01 -0.06 0.00 -0.04 2.98 2.89 2kznA17 TYR 3 HD2 0.00 -0.06 -0.16 -0.04 7.15 6.89 2kznA17 TYR 3 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.75 2kznA17 ASN 4 H 0.16 0.11 0.13 -0.55 8.53 8.38 2kznA17 ASN 4 HA 0.05 0.14 0.50 -0.75 4.76 4.70 2kznA17 ASN 4 HB2 0.06 0.11 0.16 -0.04 2.88 3.16 2kznA17 ASN 4 HB3 0.07 -0.12 0.14 -0.04 2.79 2.84 2kznA17 ASN 4 HD21 0.03 0.05 0.06 -0.04 7.03 7.13 2kznA17 ASN 4 HD22 0.02 0.05 0.05 -0.04 7.74 7.83 2kznA17 LYS 5 H 0.05 0.19 0.21 -0.55 8.42 8.32 2kznA17 LYS 5 HA 0.05 0.18 0.41 -0.75 4.32 4.21 2kznA17 LYS 5 HB2 0.05 0.11 0.10 -0.04 1.87 2.09 2kznA17 LYS 5 HB3 0.05 0.06 0.16 -0.04 1.79 2.02 2kznA17 LYS 5 HG2 0.05 0.02 -0.23 -0.04 1.46 1.26 2kznA17 LYS 5 HG3 0.06 0.10 0.01 -0.04 1.46 1.58 2kznA17 LYS 5 HD2 0.04 -0.35 0.14 -0.04 1.69 1.48 2kznA17 LYS 5 HD3 0.04 0.06 0.03 -0.04 1.68 1.76 2kznA17 LYS 5 HE2 0.04 0.01 0.12 -0.04 2.99 3.12 2kznA17 LYS 5 HE3 0.03 -0.01 0.07 -0.04 2.99 3.04 2kznA17 GLU 6 H 0.04 0.06 -0.16 -0.55 8.60 7.99 2kznA17 GLU 6 HA 0.02 0.14 0.46 -0.75 4.29 4.15 2kznA17 GLU 6 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 2kznA17 GLU 6 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 2kznA17 GLU 6 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 2kznA17 GLU 6 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 2kznA17 GLU 7 H 0.04 0.05 -0.31 -0.55 8.60 7.83 2kznA17 GLU 7 HA -0.01 0.05 0.30 -0.75 4.29 3.88 2kznA17 GLU 7 HB2 0.06 -0.10 0.11 -0.04 2.09 2.12 2kznA17 GLU 7 HB3 0.07 0.25 0.06 -0.04 1.99 2.33 2kznA17 GLU 7 HG2 -0.07 -0.02 -0.01 -0.04 2.34 2.20 2kznA17 GLU 7 HG3 -0.15 0.05 -0.13 -0.04 2.34 2.07 2kznA17 LYS 8 H 0.03 0.29 -0.44 -0.55 8.42 7.75 2kznA17 LYS 8 HA -0.01 0.07 0.39 -0.75 4.32 4.01 2kznA17 LYS 8 HB2 0.04 0.03 0.03 -0.04 1.87 1.93 2kznA17 LYS 8 HB3 0.03 0.20 0.14 -0.04 1.79 2.12 2kznA17 LYS 8 HG2 0.02 -0.04 -0.21 -0.04 1.46 1.19 2kznA17 LYS 8 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.41 2kznA17 LYS 8 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 2kznA17 LYS 8 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 2kznA17 LYS 8 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 2kznA17 LYS 8 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 2kznA17 ILE 9 H 0.01 0.45 -0.12 -0.55 8.25 8.04 2kznA17 ILE 9 HA -0.01 -0.04 0.41 -0.75 4.18 3.78 2kznA17 ILE 9 HB -0.00 0.21 0.26 -0.04 1.89 2.32 2kznA17 ILE 9 HG12 0.02 0.32 0.12 -0.04 1.49 1.91 2kznA17 ILE 9 HG13 0.02 -0.05 0.05 -0.04 1.21 1.19 2kznA17 ILE 9 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.80 2kznA17 ILE 9 HD13 -0.00 0.03 0.09 -0.04 0.88 0.95 2kznA17 LYS 10 H -0.01 0.39 -0.43 -0.55 8.42 7.81 2kznA17 LYS 10 HA -0.02 0.02 0.31 -0.75 4.32 3.87 2kznA17 LYS 10 HB2 -0.03 0.14 0.02 -0.04 1.87 1.97 2kznA17 LYS 10 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 2kznA17 LYS 10 HG2 -0.02 -0.06 -0.01 -0.04 1.46 1.34 2kznA17 LYS 10 HG3 -0.01 0.16 0.11 -0.04 1.46 1.67 2kznA17 LYS 10 HD2 -0.01 -0.10 -0.10 -0.04 1.69 1.44 2kznA17 LYS 10 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 2kznA17 LYS 10 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2kznA17 LYS 10 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 2kznA17 SER 11 H -0.02 0.41 -0.33 -0.55 8.46 7.98 2kznA17 SER 11 HA -0.01 0.13 0.77 -0.75 4.49 4.62 2kznA17 SER 11 HB2 -0.03 0.09 0.09 -0.04 3.95 4.06 2kznA17 SER 11 HB3 -0.02 -0.03 0.16 -0.04 3.93 4.00 2kznA17 LEU 12 H -0.00 0.23 -0.23 -0.55 8.37 7.82 2kznA17 LEU 12 HA 0.02 0.21 0.77 -0.75 4.35 4.60 2kznA17 LEU 12 HB2 0.01 0.16 -0.13 -0.04 1.64 1.63 2kznA17 LEU 12 HB3 0.00 -0.08 0.11 -0.04 1.64 1.63 2kznA17 LEU 12 HG 0.01 -0.09 -0.21 -0.04 1.64 1.30 2kznA17 LEU 12 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 2kznA17 LEU 12 HD23 0.01 -0.02 -0.27 -0.04 0.89 0.57 2kznA17 ASN 13 H -0.00 0.59 0.26 -0.55 8.53 8.83 2kznA17 ASN 13 HA 0.08 -0.03 0.40 -0.75 4.76 4.46 2kznA17 ASN 13 HB2 -0.05 0.20 0.14 -0.04 2.88 3.14 2kznA17 ASN 13 HB3 -0.05 -0.02 0.05 -0.04 2.79 2.73 2kznA17 ASN 13 HD21 -0.11 0.03 0.04 -0.04 7.03 6.94 2kznA17 ASN 13 HD22 -0.38 0.01 0.02 -0.04 7.74 7.35 2kznA17 ARG 14 H 0.02 0.13 -0.53 -0.55 8.46 7.53 2kznA17 ARG 14 HA 0.05 0.07 0.30 -0.75 4.34 4.01 2kznA17 ARG 14 HB2 0.02 0.05 -0.14 -0.04 1.90 1.78 2kznA17 ARG 14 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 2kznA17 ARG 14 HG2 0.00 0.05 -0.06 -0.04 1.67 1.62 2kznA17 ARG 14 HG3 0.00 0.04 0.05 -0.04 1.67 1.72 2kznA17 ARG 14 HD2 0.01 -0.09 -0.11 -0.04 3.22 2.99 2kznA17 ARG 14 HD3 -0.00 0.03 0.01 -0.04 3.22 3.21 2kznA17 MET 15 H 0.05 0.25 -0.48 -0.55 8.47 7.73 2kznA17 MET 15 HA 0.05 0.16 0.74 -0.75 4.52 4.72 2kznA17 MET 15 HB2 0.05 0.06 0.22 -0.04 2.15 2.44 2kznA17 MET 15 HB3 0.06 0.03 0.04 -0.04 2.03 2.11 2kznA17 MET 15 HG2 0.04 -0.02 -0.01 -0.04 2.63 2.60 2kznA17 MET 15 HG3 0.03 -0.07 -0.07 -0.04 2.56 2.41 2kznA17 MET 15 HE3 0.04 0.03 0.18 -0.04 2.10 2.31 2kznA17 GLN 16 H 0.06 0.43 0.12 -0.55 8.47 8.54 2kznA17 GLN 16 HA 0.06 0.04 -0.08 -0.75 4.36 3.62 2kznA17 GLN 16 HB2 0.04 -0.09 -0.14 -0.04 2.15 1.92 2kznA17 GLN 16 HB3 0.05 0.23 -0.09 -0.04 2.02 2.16 2kznA17 GLN 16 HG2 0.04 0.24 0.03 -0.04 2.40 2.67 2kznA17 GLN 16 HG3 0.05 -0.05 -0.10 -0.04 2.39 2.25 2kznA17 GLN 16 HE21 0.04 0.39 0.19 -0.04 6.97 7.55 2kznA17 GLN 16 HE22 0.03 -0.04 0.09 -0.04 7.69 7.73 2kznA17 TYR 17 H 0.15 0.40 -0.06 -0.55 8.29 8.22 2kznA17 TYR 17 HA 0.01 0.16 0.68 -0.75 4.56 4.66 2kznA17 TYR 17 HB2 -0.02 -0.10 0.15 -0.04 3.06 3.06 2kznA17 TYR 17 HB3 0.01 0.21 0.15 -0.04 2.98 3.31 2kznA17 TYR 17 HD2 0.02 -0.00 -0.12 -0.04 7.15 7.00 2kznA17 TYR 17 HE2 0.08 -0.03 -0.08 -0.04 6.85 6.78 2kznA17 GLU 18 H 0.15 0.28 -0.15 -0.55 8.60 8.33 2kznA17 GLU 18 HA 0.09 0.05 0.38 -0.75 4.29 4.06 2kznA17 GLU 18 HB2 0.07 0.24 -0.02 -0.04 2.09 2.34 2kznA17 GLU 18 HB3 0.07 -0.05 0.03 -0.04 1.99 2.00 2kznA17 GLU 18 HG2 0.12 0.06 0.01 -0.04 2.34 2.48 2kznA17 GLU 18 HG3 0.07 0.12 0.06 -0.04 2.34 2.56 2kznA17 VAL 19 H 0.05 0.10 -0.64 -0.55 8.24 7.19 2kznA17 VAL 19 HA 0.07 0.06 0.49 -0.75 4.13 3.99 2kznA17 VAL 19 HB 0.05 0.18 0.07 -0.04 2.12 2.38 2kznA17 VAL 19 HG13 0.13 -0.03 -0.07 -0.04 0.97 0.95 2kznA17 VAL 19 HG23 0.07 0.10 -0.18 -0.04 0.95 0.90 2kznA17 THR 20 H -0.02 0.49 0.03 -0.55 8.28 8.23 2kznA17 THR 20 HA 0.00 -0.03 0.40 -0.75 4.39 4.01 2kznA17 THR 20 HB -0.32 0.13 0.13 -0.04 4.32 4.22 2kznA17 THR 20 HG23 -0.11 0.01 -0.41 -0.04 1.22 0.66 2kznA17 GLN 21 H -0.09 0.21 -0.85 -0.55 8.47 7.19 2kznA17 GLN 21 HA -0.03 0.02 0.22 -0.75 4.36 3.81 2kznA17 GLN 21 HB2 -0.07 0.06 0.05 -0.04 2.15 2.14 2kznA17 GLN 21 HB3 -0.02 0.14 -0.03 -0.04 2.02 2.07 2kznA17 GLN 21 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.33 2kznA17 GLN 21 HG3 -0.00 -0.01 -0.03 -0.04 2.39 2.30 2kznA17 GLN 21 HE21 0.10 -0.00 -0.03 -0.04 6.97 6.99 2kznA17 GLN 21 HE22 0.12 -0.04 -0.03 -0.04 7.69 7.70 2kznA17 ASN 22 H -0.01 0.28 -0.31 -0.55 8.53 7.94 2kznA17 ASN 22 HA -0.14 0.09 0.48 -0.75 4.76 4.43 2kznA17 ASN 22 HB2 -0.09 -0.03 0.06 -0.04 2.88 2.78 2kznA17 ASN 22 HB3 -0.07 0.06 -0.18 -0.04 2.79 2.56 2kznA17 ASN 22 HD21 -0.08 0.05 -0.35 -0.04 7.03 6.62 2kznA17 ASN 22 HD22 0.01 -0.08 -0.17 -0.04 7.74 7.45 2kznA17 ASN 23 H 0.02 0.10 -0.01 -0.55 8.53 8.10 2kznA17 ASN 23 HA 0.10 -0.07 0.25 -0.75 4.76 4.29 2kznA17 ASN 23 HB2 -0.22 0.14 0.16 -0.04 2.88 2.92 2kznA17 ASN 23 HB3 -0.09 -0.06 0.07 -0.04 2.79 2.67 2kznA17 ASN 23 HD21 0.00 0.02 -0.29 -0.04 7.03 6.72 2kznA17 ASN 23 HD22 0.10 -0.16 0.11 -0.04 7.74 7.75 2kznA17 GLY 24 H 0.13 0.19 0.07 -0.55 8.43 8.27 2kznA17 GLY 24 HA2 0.23 0.17 0.60 -0.51 4.01 4.51 2kznA17 GLY 24 HA3 0.16 0.03 0.25 -0.51 4.01 3.95 2kznA17 THR 25 H 0.32 0.16 0.07 -0.55 8.28 8.27 2kznA17 THR 25 HA -0.07 0.13 0.90 -0.75 4.39 4.60 2kznA17 THR 25 HB -0.11 0.05 -0.03 -0.04 4.32 4.19 2kznA17 THR 25 HG23 0.14 -0.02 0.08 -0.04 1.22 1.38 2kznA17 GLU 26 H -0.08 0.24 0.09 -0.55 8.60 8.31 2kznA17 GLU 26 HA 0.09 0.15 0.53 -0.75 4.29 4.31 2kznA17 GLU 26 HB2 0.06 -0.10 -0.15 -0.04 2.09 1.86 2kznA17 GLU 26 HB3 0.07 0.08 -0.10 -0.04 1.99 2.00 2kznA17 GLU 26 HG2 0.08 0.02 -0.35 -0.04 2.34 2.04 2kznA17 GLU 26 HG3 0.07 0.03 -0.10 -0.04 2.34 2.30 2kznA17 PRO 27 HA 0.45 0.05 0.49 -0.51 4.44 4.92 2kznA17 PRO 27 HB2 0.30 -0.11 0.07 -0.04 2.28 2.49 2kznA17 PRO 27 HB3 0.62 0.02 0.08 -0.04 2.02 2.70 2kznA17 PRO 27 HG2 0.13 0.08 0.11 -0.04 2.03 2.32 2kznA17 PRO 27 HG3 0.17 0.06 0.07 -0.04 2.03 2.29 2kznA17 PRO 27 HD2 0.12 0.14 0.18 -0.04 3.68 4.08 2kznA17 PRO 27 HD3 0.21 0.14 0.11 -0.04 3.65 4.08 2kznA17 PRO 28 HA 0.11 0.17 0.57 -0.51 4.44 4.78 2kznA17 PRO 28 HB2 0.15 0.03 0.15 -0.04 2.28 2.58 2kznA17 PRO 28 HB3 0.09 0.30 0.28 -0.04 2.02 2.65 2kznA17 PRO 28 HG2 0.32 -0.23 0.26 -0.04 2.03 2.34 2kznA17 PRO 28 HG3 0.09 0.35 0.27 -0.04 2.03 2.70 2kznA17 PRO 28 HD2 0.46 -0.12 0.29 -0.04 3.68 4.27 2kznA17 PRO 28 HD3 -0.04 0.26 0.30 -0.04 3.65 4.12 2kznA17 PHE 29 H 0.38 0.08 0.14 -0.55 8.34 8.39 2kznA17 PHE 29 HA 0.05 0.21 0.64 -0.75 4.62 4.77 2kznA17 PHE 29 HB2 0.03 0.03 0.09 -0.04 3.15 3.25 2kznA17 PHE 29 HB3 0.21 -0.10 0.04 -0.04 3.06 3.16 2kznA17 PHE 29 HD2 0.06 -0.03 -0.06 -0.04 7.28 7.21 2kznA17 PHE 29 HE2 -0.00 -0.03 0.02 -0.04 7.38 7.33 2kznA17 PHE 29 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 2kznA17 GLN 30 H 0.27 -0.08 -0.38 -0.55 8.47 7.74 2kznA17 GLN 30 HA 0.12 -0.07 0.30 -0.75 4.36 3.95 2kznA17 GLN 30 HB2 -0.14 0.15 0.30 -0.04 2.15 2.43 2kznA17 GLN 30 HB3 -0.05 0.00 0.08 -0.04 2.02 2.01 2kznA17 GLN 30 HG2 0.07 0.01 -0.10 -0.04 2.40 2.35 2kznA17 GLN 30 HG3 -0.01 0.09 -0.41 -0.04 2.39 2.02 2kznA17 GLN 30 HE21 -0.00 0.08 -0.04 -0.04 6.97 6.96 2kznA17 GLN 30 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 2kznA17 ASN 31 H -0.19 0.02 0.04 -0.55 8.53 7.85 2kznA17 ASN 31 HA -0.02 0.28 0.71 -0.75 4.76 4.98 2kznA17 ASN 31 HB2 -0.41 -0.03 0.09 -0.04 2.88 2.49 2kznA17 ASN 31 HB3 -0.01 -0.24 0.22 -0.04 2.79 2.72 2kznA17 ASN 31 HD21 0.21 -0.25 0.02 -0.04 7.03 6.97 2kznA17 ASN 31 HD22 0.48 0.15 0.01 -0.04 7.74 8.34 2kznA17 GLU 32 H -0.11 0.03 0.17 -0.55 8.60 8.14 2kznA17 GLU 32 HA -0.21 0.26 0.68 -0.75 4.29 4.28 2kznA17 GLU 32 HB2 -0.03 -0.19 0.21 -0.04 2.09 2.04 2kznA17 GLU 32 HB3 -0.06 0.10 0.05 -0.04 1.99 2.04 2kznA17 GLU 32 HG2 -0.06 0.11 0.01 -0.04 2.34 2.36 2kznA17 GLU 32 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.27 2kznA17 TYR 33 H -0.06 -0.08 0.17 -0.55 8.29 7.77 2kznA17 TYR 33 HA -0.29 0.31 0.66 -0.75 4.56 4.49 2kznA17 TYR 33 HB2 -0.08 0.11 -0.03 -0.04 3.06 3.03 2kznA17 TYR 33 HB3 -0.06 -0.09 0.05 -0.04 2.98 2.84 2kznA17 TYR 33 HD2 0.01 -0.02 -0.04 -0.04 7.15 7.06 2kznA17 TYR 33 HE2 -0.00 0.04 -0.03 -0.04 6.85 6.81 2kznA17 TRP 34 H -0.37 -0.03 -0.08 -0.55 7.97 6.94 2kznA17 TRP 34 HA 0.02 -0.01 0.27 -0.75 4.62 4.15 2kznA17 TRP 34 HB2 -0.25 0.18 0.29 -0.04 3.23 3.40 2kznA17 TRP 34 HB3 -0.09 0.07 0.20 -0.04 3.23 3.37 2kznA17 TRP 34 HD1 0.09 0.03 0.08 -0.04 7.22 7.37 2kznA17 TRP 34 HE1 0.02 -0.07 0.08 -0.04 10.20 10.19 2kznA17 TRP 34 HE3 -0.29 0.20 -0.33 -0.04 7.59 7.13 2kznA17 TRP 34 HZ2 -0.03 0.03 -0.15 -0.04 7.44 7.25 2kznA17 TRP 34 HZ3 -0.12 0.07 -0.17 -0.04 7.13 6.86 2kznA17 TRP 34 HH2 -0.07 0.08 -0.18 -0.04 7.19 6.99 2kznA17 ASP 35 H 0.08 -0.14 -0.06 -0.55 8.40 7.73 2kznA17 ASP 35 HA 0.13 0.15 0.15 -0.75 4.63 4.31 2kznA17 ASP 35 HB2 -0.00 -0.03 0.07 -0.04 2.71 2.71 2kznA17 ASP 35 HB3 -0.02 0.09 0.01 -0.04 2.70 2.73 2kznA17 HIS 36 H 0.07 -0.05 -0.24 -0.55 8.41 7.65 2kznA17 HIS 36 HA -0.21 0.03 0.37 -0.75 4.63 4.07 2kznA17 HIS 36 HB2 -0.41 -0.02 0.14 -0.04 3.26 2.92 2kznA17 HIS 36 HB3 -0.63 0.05 0.08 -0.04 3.20 2.65 2kznA17 HIS 36 HD2 -0.00 -0.14 0.05 -0.04 6.97 6.83 2kznA17 HIS 36 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 2kznA17 LYS 37 H -0.17 0.35 0.32 -0.55 8.42 8.36 2kznA17 LYS 37 HA -0.05 0.13 0.54 -0.75 4.32 4.17 2kznA17 LYS 37 HB2 -0.06 0.01 0.13 -0.04 1.87 1.91 2kznA17 LYS 37 HB3 -0.11 0.06 -0.03 -0.04 1.79 1.67 2kznA17 LYS 37 HG2 -0.08 0.17 0.09 -0.04 1.46 1.59 2kznA17 LYS 37 HG3 -0.06 -0.04 0.01 -0.04 1.46 1.33 2kznA17 LYS 37 HD2 -0.09 -0.04 -0.07 -0.04 1.69 1.45 2kznA17 LYS 37 HD3 -0.15 0.09 -0.09 -0.04 1.68 1.49 2kznA17 LYS 37 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.92 2kznA17 LYS 37 HE3 -0.12 -0.11 -0.03 -0.04 2.99 2.69 2kznA17 GLU 38 H -0.15 0.01 -0.19 -0.55 8.60 7.73 2kznA17 GLU 38 HA -0.03 0.14 0.35 -0.75 4.29 4.00 2kznA17 GLU 38 HB2 -0.01 0.05 0.00 -0.04 2.09 2.10 2kznA17 GLU 38 HB3 -0.02 -0.11 0.15 -0.04 1.99 1.97 2kznA17 GLU 38 HG2 -0.08 0.06 0.01 -0.04 2.34 2.30 2kznA17 GLU 38 HG3 -0.13 -0.13 0.05 -0.04 2.34 2.10 2kznA17 GLU 39 H -0.03 0.07 0.11 -0.55 8.60 8.19 2kznA17 GLU 39 HA -0.09 0.03 0.28 -0.75 4.29 3.75 2kznA17 GLU 39 HB2 -0.06 -0.00 0.04 -0.04 2.09 2.03 2kznA17 GLU 39 HB3 -0.03 0.07 0.12 -0.04 1.99 2.10 2kznA17 GLU 39 HG2 -0.03 -0.02 0.11 -0.04 2.34 2.35 2kznA17 GLU 39 HG3 -0.07 -0.06 0.01 -0.04 2.34 2.17 2kznA17 GLY 40 H -0.29 0.13 0.22 -0.55 8.43 7.95 2kznA17 GLY 40 HA2 -0.36 -0.07 0.34 -0.51 4.01 3.41 2kznA17 GLY 40 HA3 -0.23 0.24 0.68 -0.51 4.01 4.20 2kznA17 LEU 41 H -0.26 0.48 0.25 -0.55 8.37 8.29 2kznA17 LEU 41 HA -0.34 0.15 1.00 -0.75 4.35 4.41 2kznA17 LEU 41 HB2 -0.07 0.02 0.06 -0.04 1.64 1.61 2kznA17 LEU 41 HB3 -0.10 0.02 0.01 -0.04 1.64 1.52 2kznA17 LEU 41 HG -0.20 -0.11 -0.18 -0.04 1.64 1.10 2kznA17 LEU 41 HD13 0.13 0.04 -0.04 -0.04 0.93 1.02 2kznA17 LEU 41 HD23 -0.13 0.02 0.04 -0.04 0.89 0.79 2kznA17 TYR 42 H -0.06 0.57 0.20 -0.55 8.29 8.45 2kznA17 TYR 42 HA 0.06 0.38 0.82 -0.75 4.56 5.07 2kznA17 TYR 42 HB2 0.21 -0.09 0.07 -0.04 3.06 3.21 2kznA17 TYR 42 HB3 0.13 0.04 -0.08 -0.04 2.98 3.03 2kznA17 TYR 42 HD2 0.08 -0.05 -0.36 -0.04 7.15 6.77 2kznA17 TYR 42 HE2 -0.00 -0.01 -0.27 -0.04 6.85 6.52 2kznA17 VAL 43 H 0.09 0.46 0.22 -0.55 8.24 8.47 2kznA17 VAL 43 HA 0.00 0.26 0.86 -0.75 4.13 4.50 2kznA17 VAL 43 HB 0.01 -0.01 -0.42 -0.04 2.12 1.66 2kznA17 VAL 43 HG13 -0.01 -0.01 -0.44 -0.04 0.97 0.46 2kznA17 VAL 43 HG23 0.03 0.05 -0.19 -0.04 0.95 0.80 2kznA17 ASP 44 H 0.01 0.35 0.13 -0.55 8.40 8.35 2kznA17 ASP 44 HA 0.04 0.35 0.63 -0.75 4.63 4.89 2kznA17 ASP 44 HB2 0.02 0.07 0.03 -0.04 2.71 2.79 2kznA17 ASP 44 HB3 0.04 0.07 0.00 -0.04 2.70 2.77 2kznA17 ILE 45 H 0.03 0.89 0.31 -0.55 8.25 8.93 2kznA17 ILE 45 HA 0.03 0.00 0.29 -0.75 4.18 3.75 2kznA17 ILE 45 HB 0.02 -0.00 0.04 -0.04 1.89 1.90 2kznA17 ILE 45 HG12 0.02 -0.10 -0.04 -0.04 1.49 1.33 2kznA17 ILE 45 HG13 0.03 0.37 0.05 -0.04 1.21 1.62 2kznA17 ILE 45 HG23 0.03 0.00 -0.04 -0.04 0.93 0.88 2kznA17 ILE 45 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 2kznA17 VAL 46 H -0.04 0.15 -0.27 -0.55 8.24 7.52 2kznA17 VAL 46 HA -0.07 0.04 0.38 -0.75 4.13 3.72 2kznA17 VAL 46 HB -0.83 0.03 -0.02 -0.04 2.12 1.26 2kznA17 VAL 46 HG13 -0.08 0.01 0.01 -0.04 0.97 0.87 2kznA17 VAL 46 HG23 -0.27 0.01 -0.02 -0.04 0.95 0.62 2kznA17 SER 47 H 0.03 0.34 -0.24 -0.55 8.46 8.04 2kznA17 SER 47 HA 0.12 0.16 0.64 -0.75 4.49 4.66 2kznA17 SER 47 HB2 0.44 0.00 -0.09 -0.04 3.95 4.27 2kznA17 SER 47 HB3 0.19 -0.05 0.01 -0.04 3.93 4.03 2kznA17 GLY 48 H 0.05 0.23 0.04 -0.55 8.43 8.20 2kznA17 GLY 48 HA2 0.05 -0.04 0.10 -0.51 4.01 3.61 2kznA17 GLY 48 HA3 0.07 0.07 0.40 -0.51 4.01 4.04 2kznA17 LYS 49 H 0.02 0.10 -0.11 -0.55 8.42 7.87 2kznA17 LYS 49 HA -0.13 0.24 0.69 -0.75 4.32 4.36 2kznA17 LYS 49 HB2 -0.02 -0.09 0.00 -0.04 1.87 1.72 2kznA17 LYS 49 HB3 -0.10 0.06 -0.06 -0.04 1.79 1.65 2kznA17 LYS 49 HG2 0.03 0.05 -0.33 -0.04 1.46 1.17 2kznA17 LYS 49 HG3 -0.00 -0.04 -0.06 -0.04 1.46 1.31 2kznA17 LYS 49 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.53 2kznA17 LYS 49 HD3 -0.02 0.12 -0.14 -0.04 1.68 1.60 2kznA17 LYS 49 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.85 2kznA17 LYS 49 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2kznA17 PRO 50 HA -0.19 0.02 0.27 -0.51 4.44 4.03 2kznA17 PRO 50 HB2 -0.27 0.01 -0.01 -0.04 2.28 1.98 2kznA17 PRO 50 HB3 -0.33 0.01 0.03 -0.04 2.02 1.69 2kznA17 PRO 50 HG2 -0.67 0.04 0.05 -0.04 2.03 1.41 2kznA17 PRO 50 HG3 -1.94 0.04 0.05 -0.04 2.03 0.14 2kznA17 PRO 50 HD2 -0.37 0.08 0.12 -0.04 3.68 3.47 2kznA17 PRO 50 HD3 -0.74 0.20 0.23 -0.04 3.65 3.29 2kznA17 LEU 51 H -0.11 0.39 0.38 -0.55 8.37 8.48 2kznA17 LEU 51 HA -0.32 0.13 0.82 -0.75 4.35 4.23 2kznA17 LEU 51 HB2 -0.16 0.12 0.08 -0.04 1.64 1.64 2kznA17 LEU 51 HB3 -0.54 -0.04 -0.01 -0.04 1.64 1.00 2kznA17 LEU 51 HG -0.07 0.08 0.12 -0.04 1.64 1.73 2kznA17 LEU 51 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2kznA17 LEU 51 HD23 -0.12 0.01 -0.33 -0.04 0.89 0.41 2kznA17 PHE 52 H 0.01 0.30 0.37 -0.55 8.34 8.47 2kznA17 PHE 52 HA -0.03 0.16 0.76 -0.75 4.62 4.76 2kznA17 PHE 52 HB2 0.16 -0.06 -0.02 -0.04 3.15 3.19 2kznA17 PHE 52 HB3 -0.07 0.13 0.03 -0.04 3.06 3.11 2kznA17 PHE 52 HD2 -0.08 0.02 -0.04 -0.04 7.28 7.14 2kznA17 PHE 52 HE2 0.10 -0.01 -0.17 -0.04 7.38 7.25 2kznA17 PHE 52 HZ 0.09 0.06 -0.11 -0.04 7.32 7.32 2kznA17 THR 53 H 0.15 0.26 0.14 -0.55 8.28 8.29 2kznA17 THR 53 HA -0.11 0.22 0.97 -0.75 4.39 4.71 2kznA17 THR 53 HB -0.01 0.08 0.03 -0.04 4.32 4.39 2kznA17 THR 53 HG23 0.07 -0.01 0.02 -0.04 1.22 1.25 2kznA17 SER 54 H -0.21 0.56 0.21 -0.55 8.46 8.48 2kznA17 SER 54 HA 0.29 0.13 0.37 -0.75 4.49 4.52 2kznA17 SER 54 HB2 -0.21 0.13 -0.11 -0.04 3.95 3.71 2kznA17 SER 54 HB3 -0.13 -0.22 0.05 -0.04 3.93 3.59 2kznA17 LYS 55 H -0.03 0.02 -0.29 -0.55 8.42 7.57 2kznA17 LYS 55 HA 0.03 0.07 0.49 -0.75 4.32 4.16 2kznA17 LYS 55 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 2kznA17 LYS 55 HB3 0.05 -0.02 0.01 -0.04 1.79 1.79 2kznA17 LYS 55 HG2 0.07 0.05 -0.15 -0.04 1.46 1.39 2kznA17 LYS 55 HG3 0.05 -0.01 0.06 -0.04 1.46 1.53 2kznA17 LYS 55 HD2 0.08 0.00 0.03 -0.04 1.69 1.76 2kznA17 LYS 55 HD3 0.07 0.01 -0.02 -0.04 1.68 1.71 2kznA17 LYS 55 HE2 0.05 -0.02 0.01 -0.04 2.99 3.00 2kznA17 LYS 55 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 2kznA17 ASP 56 H 0.03 0.21 -0.39 -0.55 8.40 7.70 2kznA17 ASP 56 HA 0.07 0.20 0.72 -0.75 4.63 4.87 2kznA17 ASP 56 HB2 0.11 -0.04 0.13 -0.04 2.71 2.86 2kznA17 ASP 56 HB3 0.38 0.00 0.16 -0.04 2.70 3.20 2kznA17 LYS 57 H -0.00 0.23 -0.28 -0.55 8.42 7.81 2kznA17 LYS 57 HA -0.30 0.03 0.51 -0.75 4.32 3.80 2kznA17 LYS 57 HB2 -0.21 0.07 0.05 -0.04 1.87 1.74 2kznA17 LYS 57 HB3 0.22 -0.12 0.05 -0.04 1.79 1.90 2kznA17 LYS 57 HG2 0.06 0.11 0.07 -0.04 1.46 1.67 2kznA17 LYS 57 HG3 0.01 0.10 0.06 -0.04 1.46 1.59 2kznA17 LYS 57 HD2 -0.07 -0.05 -0.35 -0.04 1.69 1.18 2kznA17 LYS 57 HD3 -0.07 0.02 -0.12 -0.04 1.68 1.47 2kznA17 LYS 57 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2kznA17 LYS 57 HE3 -0.04 -0.07 -0.07 -0.04 2.99 2.76 2kznA17 PHE 58 H -0.36 0.13 0.13 -0.55 8.34 7.69 2kznA17 PHE 58 HA -0.13 0.16 0.71 -0.75 4.62 4.60 2kznA17 PHE 58 HB2 -0.23 0.03 -0.10 -0.04 3.15 2.81 2kznA17 PHE 58 HB3 -0.31 0.05 0.01 -0.04 3.06 2.77 2kznA17 PHE 58 HD2 -0.02 0.13 -0.01 -0.04 7.28 7.34 2kznA17 PHE 58 HE2 0.02 0.05 -0.03 -0.04 7.38 7.37 2kznA17 PHE 58 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 2kznA17 ASP 59 H -1.52 0.09 0.07 -0.55 8.40 6.49 2kznA17 ASP 59 HA -0.33 0.02 0.39 -0.75 4.63 3.96 2kznA17 ASP 59 HB2 -0.62 0.00 0.07 -0.04 2.71 2.13 2kznA17 ASP 59 HB3 -0.54 0.01 -0.01 -0.04 2.70 2.12 2kznA17 SER 60 H -0.26 0.05 0.10 -0.55 8.46 7.80 2kznA17 SER 60 HA -0.25 0.19 0.43 -0.75 4.49 4.10 2kznA17 SER 60 HB2 -0.20 -0.22 0.26 -0.04 3.95 3.75 2kznA17 SER 60 HB3 -0.14 0.13 0.11 -0.04 3.93 3.99 2kznA17 GLN 61 H -0.82 0.12 0.14 -0.55 8.47 7.36 2kznA17 GLN 61 HA -0.79 0.28 0.32 -0.75 4.36 3.42 2kznA17 GLN 61 HB2 -0.95 0.01 0.04 -0.04 2.15 1.21 2kznA17 GLN 61 HB3 -2.78 -0.07 -0.01 -0.04 2.02 -0.87 2kznA17 GLN 61 HG2 -0.56 0.21 -0.18 -0.04 2.40 1.83 2kznA17 GLN 61 HG3 -0.86 0.01 -0.02 -0.04 2.39 1.47 2kznA17 GLN 61 HE21 -1.02 0.06 0.14 -0.04 6.97 6.10 2kznA17 GLN 61 HE22 -0.79 0.09 0.07 -0.04 7.69 7.02 2kznA17 CYS 62 H -0.58 -0.03 -0.47 -0.55 8.50 6.87 2kznA17 CYS 62 HA -0.17 0.07 0.51 -0.75 4.58 4.24 2kznA17 CYS 62 HB2 -0.03 0.01 -0.02 -0.04 2.97 2.89 2kznA17 CYS 62 HB3 0.12 0.00 0.03 -0.04 2.97 3.09 2kznA17 GLY 63 H -0.44 0.48 -0.25 -0.55 8.43 7.68 2kznA17 GLY 63 HA2 -0.45 0.11 0.21 -0.51 4.01 3.37 2kznA17 GLY 63 HA3 -0.12 -0.05 0.29 -0.51 4.01 3.61 2kznA17 TRP 64 H 0.28 0.14 0.04 -0.55 7.97 7.88 2kznA17 TRP 64 HA -0.02 0.17 0.78 -0.75 4.62 4.80 2kznA17 TRP 64 HB2 0.05 -0.05 0.04 -0.04 3.23 3.23 2kznA17 TRP 64 HB3 0.05 0.04 -0.12 -0.04 3.23 3.16 2kznA17 TRP 64 HD1 -0.01 -0.15 -0.08 -0.04 7.22 6.95 2kznA17 TRP 64 HE1 -0.03 0.22 -0.68 -0.04 10.20 9.67 2kznA17 TRP 64 HE3 0.02 -0.08 -0.07 -0.04 7.59 7.41 2kznA17 TRP 64 HZ2 -0.01 -0.18 -0.26 -0.04 7.44 6.95 2kznA17 TRP 64 HZ3 0.01 -0.03 -0.06 -0.04 7.13 7.01 2kznA17 TRP 64 HH2 0.00 -0.04 -0.06 -0.04 7.19 7.04 2kznA17 PRO 65 HA 0.05 -0.01 0.48 -0.51 4.44 4.44 2kznA17 PRO 65 HB2 -0.12 -0.02 0.14 -0.04 2.28 2.23 2kznA17 PRO 65 HB3 -0.09 -0.05 0.03 -0.04 2.02 1.87 2kznA17 PRO 65 HG2 -0.09 -0.06 0.04 -0.04 2.03 1.88 2kznA17 PRO 65 HG3 -0.02 0.41 0.04 -0.04 2.03 2.42 2kznA17 PRO 65 HD2 0.08 0.34 0.28 -0.04 3.68 4.34 2kznA17 PRO 65 HD3 -0.06 0.18 0.05 -0.04 3.65 3.79 2kznA17 SER 66 H -0.25 0.21 0.12 -0.55 8.46 7.99 2kznA17 SER 66 HA 0.11 0.29 0.28 -0.75 4.49 4.42 2kznA17 SER 66 HB2 0.13 -0.05 -0.15 -0.04 3.95 3.84 2kznA17 SER 66 HB3 0.19 0.04 -0.11 -0.04 3.93 4.01 2kznA17 PHE 67 H 0.19 0.57 -0.08 -0.55 8.34 8.48 2kznA17 PHE 67 HA -0.21 0.15 0.45 -0.75 4.62 4.26 2kznA17 PHE 67 HB2 -0.39 0.01 -0.08 -0.04 3.15 2.65 2kznA17 PHE 67 HB3 0.07 0.02 -0.10 -0.04 3.06 3.00 2kznA17 PHE 67 HD2 0.00 0.00 -0.18 -0.04 7.28 7.07 2kznA17 PHE 67 HE2 0.06 0.11 0.05 -0.04 7.38 7.56 2kznA17 PHE 67 HZ 0.04 -0.03 0.08 -0.04 7.32 7.36 2kznA17 THR 68 H -1.20 0.12 0.16 -0.55 8.28 6.81 2kznA17 THR 68 HA 0.01 0.21 0.52 -0.75 4.39 4.37 2kznA17 THR 68 HB -0.15 -0.04 0.13 -0.04 4.32 4.22 2kznA17 THR 68 HG23 -0.18 0.06 0.09 -0.04 1.22 1.15 2kznA17 LYS 69 H -0.38 0.05 -0.05 -0.55 8.42 7.48 2kznA17 LYS 69 HA -0.08 0.20 0.89 -0.75 4.32 4.58 2kznA17 LYS 69 HB2 -0.05 -0.02 -0.11 -0.04 1.87 1.66 2kznA17 LYS 69 HB3 0.07 -0.03 0.15 -0.04 1.79 1.94 2kznA17 LYS 69 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 2kznA17 LYS 69 HG3 0.06 0.06 -0.10 -0.04 1.46 1.44 2kznA17 LYS 69 HD2 -0.05 0.08 0.09 -0.04 1.69 1.77 2kznA17 LYS 69 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 2kznA17 LYS 69 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 2kznA17 LYS 69 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2kznA17 PRO 70 HA -0.02 0.17 0.65 -0.51 4.44 4.73 2kznA17 PRO 70 HB2 -0.42 0.06 -0.01 -0.04 2.28 1.88 2kznA17 PRO 70 HB3 -0.28 0.02 -0.04 -0.04 2.02 1.67 2kznA17 PRO 70 HG2 -0.45 0.01 -0.24 -0.04 2.03 1.31 2kznA17 PRO 70 HG3 -1.18 0.02 -0.15 -0.04 2.03 0.68 2kznA17 PRO 70 HD2 -0.40 0.08 0.11 -0.04 3.68 3.44 2kznA17 PRO 70 HD3 -0.74 0.18 -0.18 -0.04 3.65 2.87 2kznA17 ILE 71 H -0.33 0.61 0.21 -0.55 8.25 8.18 2kznA17 ILE 71 HA -0.09 0.08 0.73 -0.75 4.18 4.16 2kznA17 ILE 71 HB -0.20 0.13 0.13 -0.04 1.89 1.91 2kznA17 ILE 71 HG12 -0.05 0.03 -0.12 -0.04 1.49 1.31 2kznA17 ILE 71 HG13 -0.11 0.07 -0.31 -0.04 1.21 0.83 2kznA17 ILE 71 HG23 -0.10 -0.06 -0.07 -0.04 0.93 0.66 2kznA17 ILE 71 HD13 -0.09 -0.05 -0.41 -0.04 0.88 0.30 2kznA17 GLU 72 H -0.08 0.25 0.14 -0.55 8.60 8.36 2kznA17 GLU 72 HA -0.10 0.11 0.13 -0.75 4.29 3.68 2kznA17 GLU 72 HB2 -0.04 -0.02 0.07 -0.04 2.09 2.06 2kznA17 GLU 72 HB3 -0.04 0.04 0.08 -0.04 1.99 2.04 2kznA17 GLU 72 HG2 -0.07 0.00 0.00 -0.04 2.34 2.23 2kznA17 GLU 72 HG3 -0.07 0.14 0.06 -0.04 2.34 2.42 2kznA17 GLU 73 H -0.07 0.02 -0.52 -0.55 8.60 7.48 2kznA17 GLU 73 HA -0.04 0.10 0.33 -0.75 4.29 3.92 2kznA17 GLU 73 HB2 -0.07 0.02 -0.00 -0.04 2.09 2.00 2kznA17 GLU 73 HB3 -0.04 0.02 0.00 -0.04 1.99 1.93 2kznA17 GLU 73 HG2 -0.04 -0.08 0.00 -0.04 2.34 2.18 2kznA17 GLU 73 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 2kznA17 GLU 74 H -0.10 0.30 -0.15 -0.55 8.60 8.10 2kznA17 GLU 74 HA -0.07 0.11 0.65 -0.75 4.29 4.23 2kznA17 GLU 74 HB2 -0.14 0.20 -0.02 -0.04 2.09 2.10 2kznA17 GLU 74 HB3 -0.09 -0.11 0.00 -0.04 1.99 1.75 2kznA17 GLU 74 HG2 -0.13 -0.06 -0.09 -0.04 2.34 2.01 2kznA17 GLU 74 HG3 -0.17 -0.05 -0.11 -0.04 2.34 1.98 2kznA17 VAL 75 H -0.08 0.24 -0.47 -0.55 8.24 7.37 2kznA17 VAL 75 HA -0.05 0.04 0.72 -0.75 4.13 4.08 2kznA17 VAL 75 HB -0.13 -0.00 -0.13 -0.04 2.12 1.81 2kznA17 VAL 75 HG13 0.02 -0.02 -0.29 -0.04 0.97 0.63 2kznA17 VAL 75 HG23 -0.20 0.02 -0.19 -0.04 0.95 0.54 2kznA17 GLU 76 H -0.01 0.10 -0.09 -0.55 8.60 8.05 2kznA17 GLU 76 HA 0.01 0.16 0.74 -0.75 4.29 4.45 2kznA17 GLU 76 HB2 -0.02 0.03 -0.17 -0.04 2.09 1.89 2kznA17 GLU 76 HB3 -0.02 0.05 -0.28 -0.04 1.99 1.70 2kznA17 GLU 76 HG2 -0.01 0.09 -0.29 -0.04 2.34 2.09 2kznA17 GLU 76 HG3 -0.00 0.02 0.00 -0.04 2.34 2.32 2kznA17 GLU 77 H 0.04 0.16 0.08 -0.55 8.60 8.33 2kznA17 GLU 77 HA 0.00 0.38 0.80 -0.75 4.29 4.72 2kznA17 GLU 77 HB2 -0.02 -0.02 -0.09 -0.04 2.09 1.91 2kznA17 GLU 77 HB3 0.08 -0.03 -0.14 -0.04 1.99 1.86 2kznA17 GLU 77 HG2 0.10 0.01 -0.07 -0.04 2.34 2.34 2kznA17 GLU 77 HG3 0.07 -0.03 0.07 -0.04 2.34 2.41 2kznA17 LYS 78 H -0.03 0.53 0.28 -0.55 8.42 8.65 2kznA17 LYS 78 HA -0.01 0.03 0.74 -0.75 4.32 4.33 2kznA17 LYS 78 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 2kznA17 LYS 78 HB3 -0.01 0.05 -0.15 -0.04 1.79 1.64 2kznA17 LYS 78 HG2 -0.02 0.17 0.06 -0.04 1.46 1.62 2kznA17 LYS 78 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 2kznA17 LYS 78 HD2 -0.02 -0.06 -0.04 -0.04 1.69 1.53 2kznA17 LYS 78 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.59 2kznA17 LYS 78 HE2 -0.03 -0.13 -0.09 -0.04 2.99 2.70 2kznA17 LYS 78 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.87 2kznA17 LEU 79 H -0.02 0.14 0.13 -0.55 8.37 8.07 2kznA17 LEU 79 HA -0.03 0.01 0.46 -0.75 4.35 4.03 2kznA17 LEU 79 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 2kznA17 LEU 79 HB3 -0.02 0.01 0.10 -0.04 1.64 1.69 2kznA17 LEU 79 HG -0.02 -0.01 -0.23 -0.04 1.64 1.33 2kznA17 LEU 79 HD13 -0.03 0.01 -0.21 -0.04 0.93 0.66 2kznA17 LEU 79 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 2kznA17 ASP 80 H -0.03 0.57 0.29 -0.55 8.40 8.68 2kznA17 ASP 80 HA -0.03 0.09 0.83 -0.75 4.63 4.76 2kznA17 ASP 80 HB2 -0.02 0.05 -0.18 -0.04 2.71 2.53 2kznA17 ASP 80 HB3 -0.02 0.04 0.14 -0.04 2.70 2.81 2kznA17 THR 81 H -0.04 0.16 0.07 -0.55 8.28 7.93 2kznA17 THR 81 HA -0.05 0.16 0.85 -0.75 4.39 4.60 2kznA17 THR 81 HB -0.03 -0.04 0.05 -0.04 4.32 4.26 2kznA17 THR 81 HG23 -0.03 0.01 0.10 -0.04 1.22 1.26 2kznA17 SER 82 H -0.08 0.41 0.23 -0.55 8.46 8.47 2kznA17 SER 82 HA -0.22 0.06 0.16 -0.75 4.49 3.74 2kznA17 SER 82 HB2 -0.11 -0.08 0.15 -0.04 3.95 3.87 2kznA17 SER 82 HB3 -0.19 0.04 0.02 -0.04 3.93 3.76 2kznA17 HIS 83 H -0.05 0.15 -0.03 -0.55 8.41 7.93 2kznA17 HIS 83 HA -0.02 0.11 0.63 -0.75 4.63 4.59 2kznA17 HIS 83 HB2 -0.04 -0.00 0.08 -0.04 3.26 3.26 2kznA17 HIS 83 HB3 -0.03 -0.00 0.06 -0.04 3.20 3.19 2kznA17 HIS 83 HD2 -0.02 -0.06 0.09 -0.04 6.97 6.94 2kznA17 HIS 83 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 2kznA17 GLY 84 H 0.02 0.21 -0.02 -0.55 8.43 8.09 2kznA17 GLY 84 HA2 0.01 0.02 0.27 -0.51 4.01 3.79 2kznA17 GLY 84 HA3 0.02 0.10 0.32 -0.51 4.01 3.94 2kznA17 MET 85 H -0.01 0.04 -0.40 -0.55 8.47 7.54 2kznA17 MET 85 HA -0.01 0.10 0.66 -0.75 4.52 4.52 2kznA17 MET 85 HB2 -0.01 0.05 0.00 -0.04 2.15 2.16 2kznA17 MET 85 HB3 -0.00 0.12 -0.17 -0.04 2.03 1.93 2kznA17 MET 85 HG2 -0.00 0.12 -0.13 -0.04 2.63 2.58 2kznA17 MET 85 HG3 -0.03 -0.08 -0.18 -0.04 2.56 2.22 2kznA17 MET 85 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.04 2kznA17 ILE 86 H -0.02 0.18 0.14 -0.55 8.25 8.00 2kznA17 ILE 86 HA -0.03 0.10 0.80 -0.75 4.18 4.29 2kznA17 ILE 86 HB -0.02 -0.01 0.05 -0.04 1.89 1.87 2kznA17 ILE 86 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.40 2kznA17 ILE 86 HG13 -0.02 0.00 -0.13 -0.04 1.21 1.02 2kznA17 ILE 86 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 2kznA17 ILE 86 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 2kznA17 ARG 87 H -0.04 0.37 0.19 -0.55 8.46 8.43 2kznA17 ARG 87 HA -0.04 0.01 0.54 -0.75 4.34 4.10 2kznA17 ARG 87 HB2 -0.09 0.09 0.13 -0.04 1.90 1.98 2kznA17 ARG 87 HB3 -0.05 0.10 -0.05 -0.04 1.80 1.76 2kznA17 ARG 87 HG2 -0.07 -0.05 -0.08 -0.04 1.67 1.44 2kznA17 ARG 87 HG3 -0.08 0.05 -0.10 -0.04 1.67 1.49 2kznA17 ARG 87 HD2 -0.07 -0.03 -0.13 -0.04 3.22 2.96 2kznA17 ARG 87 HD3 -0.12 -0.02 -0.04 -0.04 3.22 3.00 2kznA17 THR 88 H -0.08 0.23 0.25 -0.55 8.28 8.13 2kznA17 THR 88 HA -0.04 0.11 0.71 -0.75 4.39 4.42 2kznA17 THR 88 HB -0.10 0.00 -0.01 -0.04 4.32 4.17 2kznA17 THR 88 HG23 -0.06 0.01 -0.26 -0.04 1.22 0.87 2kznA17 GLU 89 H -0.03 0.60 0.36 -0.55 8.60 8.98 2kznA17 GLU 89 HA -0.07 -0.02 0.96 -0.75 4.29 4.40 2kznA17 GLU 89 HB2 -0.20 0.17 0.16 -0.04 2.09 2.18 2kznA17 GLU 89 HB3 0.24 0.01 0.05 -0.04 1.99 2.24 2kznA17 GLU 89 HG2 0.00 0.07 0.15 -0.04 2.34 2.53 2kznA17 GLU 89 HG3 -0.03 -0.02 -0.06 -0.04 2.34 2.19 2kznA17 VAL 90 H -0.16 0.57 0.19 -0.55 8.24 8.28 2kznA17 VAL 90 HA -0.01 0.43 0.94 -0.75 4.13 4.73 2kznA17 VAL 90 HB 0.06 -0.07 -0.15 -0.04 2.12 1.92 2kznA17 VAL 90 HG13 0.16 -0.02 -0.43 -0.04 0.97 0.63 2kznA17 VAL 90 HG23 0.03 -0.04 -0.25 -0.04 0.95 0.65 2kznA17 ARG 91 H -0.03 0.68 0.31 -0.55 8.46 8.86 2kznA17 ARG 91 HA -0.03 0.01 0.06 -0.75 4.34 3.63 2kznA17 ARG 91 HB2 -0.02 -0.02 0.39 -0.04 1.90 2.21 2kznA17 ARG 91 HB3 -0.04 0.08 -0.10 -0.04 1.80 1.69 2kznA17 ARG 91 HG2 -0.06 0.11 -0.08 -0.04 1.67 1.59 2kznA17 ARG 91 HG3 -0.09 0.15 -0.24 -0.04 1.67 1.45 2kznA17 ARG 91 HD2 -0.04 0.16 0.13 -0.04 3.22 3.43 2kznA17 ARG 91 HD3 0.02 -0.05 0.06 -0.04 3.22 3.22 2kznA17 SER 92 H -0.05 0.17 0.06 -0.55 8.46 8.10 2kznA17 SER 92 HA -0.03 0.22 0.69 -0.75 4.49 4.61 2kznA17 SER 92 HB2 -0.04 0.13 -0.05 -0.04 3.95 3.96 2kznA17 SER 92 HB3 -0.05 -0.04 0.03 -0.04 3.93 3.82 2kznA17 ARG 93 H -0.03 0.18 0.14 -0.55 8.46 8.20 2kznA17 ARG 93 HA -0.03 0.11 -0.16 -0.75 4.34 3.51 2kznA17 ARG 93 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.92 2kznA17 ARG 93 HB3 -0.02 0.05 0.07 -0.04 1.80 1.86 2kznA17 ARG 93 HG2 -0.02 0.07 -0.00 -0.04 1.67 1.68 2kznA17 ARG 93 HG3 -0.02 -0.01 0.08 -0.04 1.67 1.69 2kznA17 ARG 93 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2kznA17 ARG 93 HD3 -0.01 0.04 0.01 -0.04 3.22 3.21 2kznA17 THR 94 H -0.04 0.02 -0.14 -0.55 8.28 7.57 2kznA17 THR 94 HA -0.03 0.16 0.71 -0.75 4.39 4.48 2kznA17 THR 94 HB -0.04 0.05 0.02 -0.04 4.32 4.32 2kznA17 THR 94 HG23 -0.02 0.00 0.02 -0.04 1.22 1.18 2kznA17 ALA 95 H -0.12 0.21 0.02 -0.55 8.40 7.96 2kznA17 ALA 95 HA -0.32 0.22 0.74 -0.75 4.34 4.22 2kznA17 ALA 95 HB3 -0.71 0.00 0.06 -0.04 1.41 0.72 2kznA17 ASP 96 H -0.08 0.12 -0.40 -0.55 8.40 7.49 2kznA17 ASP 96 HA -0.05 -0.04 -0.15 -0.75 4.63 3.64 2kznA17 ASP 96 HB2 -0.02 0.04 -0.05 -0.04 2.71 2.64 2kznA17 ASP 96 HB3 -0.03 -0.11 -0.19 -0.04 2.70 2.33 2kznA17 SER 97 H 0.06 0.33 -0.23 -0.55 8.46 8.07 2kznA17 SER 97 HA -0.03 0.22 0.74 -0.75 4.49 4.67 2kznA17 SER 97 HB2 -0.01 0.03 0.10 -0.04 3.95 4.02 2kznA17 SER 97 HB3 0.09 0.02 -0.14 -0.04 3.93 3.86 2kznA17 HIS 98 H 0.11 0.15 0.08 -0.55 8.41 8.20 2kznA17 HIS 98 HA 0.07 0.11 0.69 -0.75 4.63 4.75 2kznA17 HIS 98 HB2 0.01 -0.02 0.17 -0.04 3.26 3.39 2kznA17 HIS 98 HB3 0.02 -0.08 -0.00 -0.04 3.20 3.10 2kznA17 HIS 98 HD2 0.18 -0.02 -0.24 -0.04 6.97 6.84 2kznA17 HIS 98 HE1 0.03 0.12 -0.18 -0.04 7.75 7.68 2kznA17 LEU 99 H 0.04 0.09 0.11 -0.55 8.37 8.07 2kznA17 LEU 99 HA 0.04 -0.02 0.32 -0.75 4.35 3.93 2kznA17 LEU 99 HB2 -0.02 0.25 0.19 -0.04 1.64 2.01 2kznA17 LEU 99 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 2kznA17 LEU 99 HG 0.00 -0.07 0.08 -0.04 1.64 1.61 2kznA17 LEU 99 HD13 -0.04 0.04 -0.14 -0.04 0.93 0.75 2kznA17 LEU 99 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 2kznA17 GLY 100 H -0.13 0.43 0.22 -0.55 8.43 8.40 2kznA17 GLY 100 HA2 -0.14 0.11 0.53 -0.51 4.01 4.00 2kznA17 GLY 100 HA3 -0.03 0.18 0.45 -0.51 4.01 4.10 2kznA17 HIS 101 H -0.06 0.59 0.33 -0.55 8.41 8.73 2kznA17 HIS 101 HA -0.13 -0.06 0.98 -0.75 4.63 4.68 2kznA17 HIS 101 HB2 -0.25 0.02 0.01 -0.04 3.26 3.00 2kznA17 HIS 101 HB3 -0.22 0.05 0.08 -0.04 3.20 3.07 2kznA17 HIS 101 HD2 -0.10 -0.01 -0.14 -0.04 6.97 6.67 2kznA17 HIS 101 HE1 -0.07 -0.03 -0.06 -0.04 7.75 7.55 2kznA17 VAL 102 H -0.16 0.72 0.38 -0.55 8.24 8.64 2kznA17 VAL 102 HA -0.28 0.23 1.04 -0.75 4.13 4.37 2kznA17 VAL 102 HB -0.37 -0.02 -0.29 -0.04 2.12 1.41 2kznA17 VAL 102 HG13 -0.25 -0.05 -0.36 -0.04 0.97 0.27 2kznA17 VAL 102 HG23 -0.22 -0.01 -0.34 -0.04 0.95 0.34 2kznA17 PHE 103 H -0.08 0.55 0.29 -0.55 8.34 8.54 2kznA17 PHE 103 HA -0.06 0.13 0.92 -0.75 4.62 4.85 2kznA17 PHE 103 HB2 -0.06 0.04 0.17 -0.04 3.15 3.26 2kznA17 PHE 103 HB3 -0.05 -0.06 0.03 -0.04 3.06 2.94 2kznA17 PHE 103 HD2 -0.05 -0.00 0.04 -0.04 7.28 7.23 2kznA17 PHE 103 HE2 -0.07 0.02 -0.03 -0.04 7.38 7.26 2kznA17 PHE 103 HZ -0.14 0.06 -0.04 -0.04 7.32 7.16 2kznA17 ASN 104 H 0.00 0.24 0.19 -0.55 8.53 8.42 2kznA17 ASN 104 HA -0.03 0.32 0.71 -0.75 4.76 5.00 2kznA17 ASN 104 HB2 -0.04 -0.07 0.11 -0.04 2.88 2.84 2kznA17 ASN 104 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 2kznA17 ASN 104 HD21 -0.04 -0.05 -0.02 -0.04 7.03 6.88 2kznA17 ASN 104 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 2kznA17 ASP 105 H 0.10 -0.07 -0.29 -0.55 8.40 7.60 2kznA17 ASP 105 HA 0.01 0.12 0.46 -0.75 4.63 4.46 2kznA17 ASP 105 HB2 0.04 -0.01 0.02 -0.04 2.71 2.73 2kznA17 ASP 105 HB3 -0.02 0.02 0.14 -0.04 2.70 2.81 2kznA17 GLY 106 H 0.02 0.25 -0.87 -0.55 8.43 7.29 2kznA17 GLY 106 HA2 -0.02 0.17 0.73 -0.51 4.01 4.37 2kznA17 GLY 106 HA3 0.01 -0.03 0.05 -0.51 4.01 3.53 2kznA17 PRO 107 HA -0.01 0.04 0.36 -0.51 4.44 4.32 2kznA17 PRO 107 HB2 -0.02 0.00 -0.02 -0.04 2.28 2.20 2kznA17 PRO 107 HB3 -0.02 0.01 0.05 -0.04 2.02 2.03 2kznA17 PRO 107 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 2kznA17 PRO 107 HG3 -0.02 0.01 0.06 -0.04 2.03 2.05 2kznA17 PRO 107 HD2 -0.03 0.07 0.16 -0.04 3.68 3.84 2kznA17 PRO 107 HD3 -0.03 0.16 0.14 -0.04 3.65 3.89 2kznA17 GLY 108 H -0.01 0.20 0.20 -0.55 8.43 8.27 2kznA17 GLY 108 HA2 -0.02 0.10 0.50 -0.51 4.01 4.08 2kznA17 GLY 108 HA3 0.02 0.28 0.40 -0.51 4.01 4.21 2kznA17 PRO 109 HA 0.01 0.09 0.50 -0.51 4.44 4.53 2kznA17 PRO 109 HB2 0.03 0.04 0.08 -0.04 2.28 2.39 2kznA17 PRO 109 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 2kznA17 PRO 109 HG2 -0.01 0.07 0.02 -0.04 2.03 2.07 2kznA17 PRO 109 HG3 -0.02 0.02 0.07 -0.04 2.03 2.07 2kznA17 PRO 109 HD2 0.04 0.36 0.30 -0.04 3.68 4.35 2kznA17 PRO 109 HD3 -0.03 0.10 0.20 -0.04 3.65 3.89 2kznA17 ASN 110 H 0.08 0.18 -0.08 -0.55 8.53 8.17 2kznA17 ASN 110 HA 0.04 0.19 0.67 -0.75 4.76 4.91 2kznA17 ASN 110 HB2 0.13 0.02 0.04 -0.04 2.88 3.02 2kznA17 ASN 110 HB3 0.15 -0.02 0.01 -0.04 2.79 2.88 2kznA17 ASN 110 HD21 0.18 -0.02 -0.07 -0.04 7.03 7.09 2kznA17 ASN 110 HD22 0.06 -0.01 -0.03 -0.04 7.74 7.73 2kznA17 GLY 111 H 0.02 0.25 -0.59 -0.55 8.43 7.57 2kznA17 GLY 111 HA2 -0.00 0.00 0.34 -0.51 4.01 3.84 2kznA17 GLY 111 HA3 -0.01 0.09 0.61 -0.51 4.01 4.20 2kznA17 LEU 112 H -0.01 -0.13 -0.26 -0.55 8.37 7.43 2kznA17 LEU 112 HA -0.10 0.30 0.72 -0.75 4.35 4.52 2kznA17 LEU 112 HB2 -0.42 -0.05 -0.18 -0.04 1.64 0.95 2kznA17 LEU 112 HB3 -0.54 -0.07 -0.24 -0.04 1.64 0.75 2kznA17 LEU 112 HG -0.09 0.12 -0.40 -0.04 1.64 1.23 2kznA17 LEU 112 HD13 -0.18 -0.02 -0.19 -0.04 0.93 0.51 2kznA17 LEU 112 HD23 -0.11 0.03 -0.26 -0.04 0.89 0.50 2kznA17 ARG 113 H -0.10 0.29 0.05 -0.55 8.46 8.15 2kznA17 ARG 113 HA 0.05 0.24 0.46 -0.75 4.34 4.33 2kznA17 ARG 113 HB2 0.15 -0.06 0.12 -0.04 1.90 2.06 2kznA17 ARG 113 HB3 0.12 -0.02 -0.10 -0.04 1.80 1.76 2kznA17 ARG 113 HG2 0.00 0.03 -0.54 -0.04 1.67 1.12 2kznA17 ARG 113 HG3 -0.01 -0.06 -0.09 -0.04 1.67 1.47 2kznA17 ARG 113 HD2 -0.04 0.20 -0.15 -0.04 3.22 3.20 2kznA17 ARG 113 HD3 -0.01 0.04 -0.14 -0.04 3.22 3.07 2kznA17 TYR 114 H 0.32 0.72 -0.06 -0.55 8.29 8.72 2kznA17 TYR 114 HA 0.04 -0.01 0.21 -0.75 4.56 4.05 2kznA17 TYR 114 HB2 0.23 0.03 0.02 -0.04 3.06 3.30 2kznA17 TYR 114 HB3 0.14 -0.02 -0.15 -0.04 2.98 2.91 2kznA17 TYR 114 HD2 0.03 0.16 -0.16 -0.04 7.15 7.14 2kznA17 TYR 114 HE2 -0.00 0.02 -0.14 -0.04 6.85 6.69 2kznA17 CYS 115 H 0.01 0.30 0.28 -0.55 8.50 8.54 2kznA17 CYS 115 HA 0.16 0.37 0.79 -0.75 4.58 5.14 2kznA17 CYS 115 HB2 0.27 -0.08 0.05 -0.04 2.97 3.16 2kznA17 CYS 115 HB3 -0.11 0.27 0.32 -0.04 2.97 3.42 2kznA17 ILE 116 H 0.19 0.61 0.25 -0.55 8.25 8.75 2kznA17 ILE 116 HA 0.11 0.13 0.70 -0.75 4.18 4.37 2kznA17 ILE 116 HB 0.32 -0.01 -0.02 -0.04 1.89 2.13 2kznA17 ILE 116 HG12 0.40 0.17 -0.27 -0.04 1.49 1.75 2kznA17 ILE 116 HG13 0.31 -0.05 -0.17 -0.04 1.21 1.25 2kznA17 ILE 116 HG23 0.13 -0.00 -0.13 -0.04 0.93 0.89 2kznA17 ILE 116 HD13 0.13 -0.01 -0.46 -0.04 0.88 0.49 2kznA17 ASN 117 H 0.10 0.40 0.26 -0.55 8.53 8.74 2kznA17 ASN 117 HA 0.27 0.12 0.43 -0.75 4.76 4.83 2kznA17 ASN 117 HB2 0.18 0.03 0.09 -0.04 2.88 3.14 2kznA17 ASN 117 HB3 0.16 0.06 0.12 -0.04 2.79 3.08 2kznA17 ASN 117 HD21 0.05 0.11 0.37 -0.04 7.03 7.52 2kznA17 ASN 117 HD22 0.02 0.12 0.25 -0.04 7.74 8.09 2kznA17 SER 118 H -0.02 0.29 0.27 -0.55 8.46 8.46 2kznA17 SER 118 HA -0.04 0.07 0.38 -0.75 4.49 4.15 2kznA17 SER 118 HB2 -0.32 -0.14 0.06 -0.04 3.95 3.50 2kznA17 SER 118 HB3 -0.19 0.11 0.06 -0.04 3.93 3.87 2kznA17 ALA 119 H -0.04 0.08 -0.22 -0.55 8.40 7.67 2kznA17 ALA 119 HA -0.02 0.11 0.64 -0.75 4.34 4.32 2kznA17 ALA 119 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 2kznA17 ALA 120 H 0.04 0.29 -0.15 -0.55 8.40 8.03 2kznA17 ALA 120 HA 0.03 -0.00 0.60 -0.75 4.34 4.22 2kznA17 ALA 120 HB3 0.03 0.03 0.20 -0.04 1.41 1.63 2kznA17 LEU 121 H 0.05 0.07 -0.46 -0.55 8.37 7.49 2kznA17 LEU 121 HA 0.10 0.25 0.26 -0.75 4.35 4.20 2kznA17 LEU 121 HB2 0.07 0.09 0.05 -0.04 1.64 1.81 2kznA17 LEU 121 HB3 0.18 -0.11 -0.09 -0.04 1.64 1.59 2kznA17 LEU 121 HG 0.08 0.27 -0.11 -0.04 1.64 1.84 2kznA17 LEU 121 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.77 2kznA17 LEU 121 HD23 0.16 -0.03 -0.37 -0.04 0.89 0.60 2kznA17 ARG 122 H 0.12 0.20 0.28 -0.55 8.46 8.51 2kznA17 ARG 122 HA 0.04 0.09 0.68 -0.75 4.34 4.39 2kznA17 ARG 122 HB2 -0.01 0.10 -0.07 -0.04 1.90 1.87 2kznA17 ARG 122 HB3 -0.02 -0.07 0.04 -0.04 1.80 1.71 2kznA17 ARG 122 HG2 -0.14 -0.02 -0.09 -0.04 1.67 1.38 2kznA17 ARG 122 HG3 -0.28 0.06 -0.46 -0.04 1.67 0.96 2kznA17 ARG 122 HD2 -0.55 -0.09 0.13 -0.04 3.22 2.67 2kznA17 ARG 122 HD3 -0.15 0.02 0.02 -0.04 3.22 3.07 2kznA17 PHE 123 H 0.15 0.16 0.08 -0.55 8.34 8.18 2kznA17 PHE 123 HA -0.25 0.31 0.74 -0.75 4.62 4.67 2kznA17 PHE 123 HB2 -0.08 0.03 -0.13 -0.04 3.15 2.93 2kznA17 PHE 123 HB3 0.18 0.03 0.01 -0.04 3.06 3.24 2kznA17 PHE 123 HD2 0.04 -0.02 0.01 -0.04 7.28 7.27 2kznA17 PHE 123 HE2 -0.04 -0.06 0.05 -0.04 7.38 7.29 2kznA17 PHE 123 HZ -0.22 -0.06 0.04 -0.04 7.32 7.04 2kznA17 VAL 124 H -0.13 0.61 0.24 -0.55 8.24 8.41 2kznA17 VAL 124 HA -0.12 0.21 0.86 -0.75 4.13 4.32 2kznA17 VAL 124 HB -0.00 -0.09 0.10 -0.04 2.12 2.08 2kznA17 VAL 124 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 2kznA17 VAL 124 HG23 -0.04 0.07 -0.19 -0.04 0.95 0.76 2kznA17 PRO 125 HA -0.08 0.24 0.53 -0.51 4.44 4.62 2kznA17 PRO 125 HB2 -0.03 -0.21 0.08 -0.04 2.28 2.08 2kznA17 PRO 125 HB3 -0.15 0.08 0.13 -0.04 2.02 2.04 2kznA17 PRO 125 HG2 -0.01 0.07 0.07 -0.04 2.03 2.11 2kznA17 PRO 125 HG3 0.01 0.12 0.04 -0.04 2.03 2.16 2kznA17 PRO 125 HD2 -0.06 0.08 0.20 -0.04 3.68 3.86 2kznA17 PRO 125 HD3 -0.06 0.38 0.02 -0.04 3.65 3.94 2kznA17 LYS 126 H -0.05 0.26 0.15 -0.55 8.42 8.23 2kznA17 LYS 126 HA 0.22 0.10 0.45 -0.75 4.32 4.34 2kznA17 LYS 126 HB2 0.26 0.03 0.12 -0.04 1.87 2.24 2kznA17 LYS 126 HB3 0.06 0.01 0.06 -0.04 1.79 1.89 2kznA17 LYS 126 HG2 0.17 0.01 -0.08 -0.04 1.46 1.52 2kznA17 LYS 126 HG3 0.25 0.00 0.07 -0.04 1.46 1.73 2kznA17 LYS 126 HD2 0.24 0.01 0.00 -0.04 1.69 1.90 2kznA17 LYS 126 HD3 0.16 0.01 -0.03 -0.04 1.68 1.78 2kznA17 LYS 126 HE2 0.06 0.00 -0.04 -0.04 2.99 2.97 2kznA17 LYS 126 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2kznA17 HIS 127 H -0.04 0.05 -0.41 -0.55 8.41 7.47 2kznA17 HIS 127 HA 0.03 0.13 0.42 -0.75 4.63 4.45 2kznA17 HIS 127 HB2 0.02 0.01 0.02 -0.04 3.26 3.27 2kznA17 HIS 127 HB3 0.02 0.08 0.01 -0.04 3.20 3.26 2kznA17 HIS 127 HD2 0.04 -0.02 -0.17 -0.04 6.97 6.78 2kznA17 HIS 127 HE1 0.03 0.04 -0.00 -0.04 7.75 7.77 2kznA17 LYS 128 H 0.08 0.21 -0.28 -0.55 8.42 7.87 2kznA17 LYS 128 HA 0.04 0.13 0.47 -0.75 4.32 4.21 2kznA17 LYS 128 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 2kznA17 LYS 128 HB3 0.01 0.06 -0.05 -0.04 1.79 1.77 2kznA17 LYS 128 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 2kznA17 LYS 128 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.35 2kznA17 LYS 128 HD2 -0.07 0.00 0.06 -0.04 1.69 1.64 2kznA17 LYS 128 HD3 -0.05 0.05 0.01 -0.04 1.68 1.65 2kznA17 LYS 128 HE2 -0.08 0.04 0.02 -0.04 2.99 2.93 2kznA17 LYS 128 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.96 2kznA17 LEU 129 H 0.08 0.39 -0.20 -0.55 8.37 8.10 2kznA17 LEU 129 HA 0.10 0.13 0.39 -0.75 4.35 4.21 2kznA17 LEU 129 HB2 0.15 0.05 0.06 -0.04 1.64 1.86 2kznA17 LEU 129 HB3 0.16 0.04 -0.07 -0.04 1.64 1.73 2kznA17 LEU 129 HG 0.11 0.25 -0.21 -0.04 1.64 1.74 2kznA17 LEU 129 HD13 0.30 -0.04 -0.11 -0.04 0.93 1.04 2kznA17 LEU 129 HD23 0.22 0.00 -0.06 -0.04 0.89 1.02 2kznA17 LYS 130 H 0.06 0.32 -0.25 -0.55 8.42 8.01 2kznA17 LYS 130 HA -0.02 -0.08 0.34 -0.75 4.32 3.81 2kznA17 LYS 130 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.84 2kznA17 LYS 130 HB3 0.03 -0.00 0.03 -0.04 1.79 1.81 2kznA17 LYS 130 HG2 0.07 0.10 0.08 -0.04 1.46 1.66 2kznA17 LYS 130 HG3 0.02 0.08 -0.08 -0.04 1.46 1.43 2kznA17 LYS 130 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2kznA17 LYS 130 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2kznA17 LYS 130 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.92 2kznA17 LYS 130 HE3 0.07 0.07 -0.01 -0.04 2.99 3.08 2kznA17 GLU 131 H 0.02 0.19 -0.35 -0.55 8.60 7.91 2kznA17 GLU 131 HA -0.03 0.07 0.51 -0.75 4.29 4.09 2kznA17 GLU 131 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 2kznA17 GLU 131 HB3 0.01 0.06 0.17 -0.04 1.99 2.19 2kznA17 GLU 131 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 2kznA17 GLU 131 HG3 -0.01 0.06 -0.18 -0.04 2.34 2.17 2kznA17 GLU 132 H -0.02 0.23 -0.46 -0.55 8.60 7.81 2kznA17 GLU 132 HA -0.07 0.08 0.41 -0.75 4.29 3.96 2kznA17 GLU 132 HB2 0.04 0.11 0.12 -0.04 2.09 2.32 2kznA17 GLU 132 HB3 0.09 0.02 0.10 -0.04 1.99 2.16 2kznA17 GLU 132 HG2 0.18 -0.04 0.01 -0.04 2.34 2.44 2kznA17 GLU 132 HG3 0.21 0.00 0.08 -0.04 2.34 2.58 2kznA17 GLY 133 H -0.15 0.12 -0.86 -0.55 8.43 7.00 2kznA17 GLY 133 HA2 -0.20 0.05 0.27 -0.51 4.01 3.62 2kznA17 GLY 133 HA3 -0.37 0.10 0.46 -0.51 4.01 3.69 2kznA17 TYR 134 H -0.14 0.41 -0.03 -0.55 8.29 7.98 2kznA17 TYR 134 HA -0.23 0.18 0.90 -0.75 4.56 4.65 2kznA17 TYR 134 HB2 -0.57 0.08 0.04 -0.04 3.06 2.57 2kznA17 TYR 134 HB3 -1.53 -0.14 0.10 -0.04 2.98 1.37 2kznA17 TYR 134 HD2 -0.29 -0.10 -0.03 -0.04 7.15 6.69 2kznA17 TYR 134 HE2 -0.06 -0.04 0.01 -0.04 6.85 6.73 2kznA17 GLU 135 H -0.03 0.32 -0.11 -0.55 8.60 8.23 2kznA17 GLU 135 HA 0.04 0.06 0.51 -0.75 4.29 4.14 2kznA17 GLU 135 HB2 -0.00 0.06 0.06 -0.04 2.09 2.17 2kznA17 GLU 135 HB3 0.01 0.04 0.03 -0.04 1.99 2.02 2kznA17 GLU 135 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 2kznA17 GLU 135 HG3 -0.02 0.07 0.02 -0.04 2.34 2.37 2kznA17 SER 136 H 0.11 0.16 -0.33 -0.55 8.46 7.85 2kznA17 SER 136 HA 0.11 0.13 0.38 -0.75 4.49 4.35 2kznA17 SER 136 HB2 0.09 0.02 0.05 -0.04 3.95 4.07 2kznA17 SER 136 HB3 0.24 0.05 -0.00 -0.04 3.93 4.17 2kznA17 TYR 137 H 0.30 0.25 -0.50 -0.55 8.29 7.79 2kznA17 TYR 137 HA 0.09 0.14 0.55 -0.75 4.56 4.58 2kznA17 TYR 137 HB2 0.15 0.26 0.10 -0.04 3.06 3.53 2kznA17 TYR 137 HB3 0.13 -0.05 -0.01 -0.04 2.98 3.01 2kznA17 TYR 137 HD2 0.02 -0.13 -0.17 -0.04 7.15 6.83 2kznA17 TYR 137 HE2 -0.23 0.09 -0.01 -0.04 6.85 6.66 2kznA17 LEU 138 H 0.18 0.16 -0.23 -0.55 8.37 7.93 2kznA17 LEU 138 HA -0.31 0.01 0.53 -0.75 4.35 3.84 2kznA17 LEU 138 HB2 0.00 0.19 0.17 -0.04 1.64 1.96 2kznA17 LEU 138 HB3 -0.16 -0.01 0.00 -0.04 1.64 1.43 2kznA17 LEU 138 HG 0.06 -0.05 0.06 -0.04 1.64 1.67 2kznA17 LEU 138 HD13 0.16 -0.03 -0.04 -0.04 0.93 0.97 2kznA17 LEU 138 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 2kznA17 HIS 139 H 0.12 0.27 -0.21 -0.55 8.41 8.04 2kznA17 HIS 139 HA -0.08 0.15 0.29 -0.75 4.63 4.23 2kznA17 HIS 139 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.29 2kznA17 HIS 139 HB3 0.02 0.11 0.01 -0.04 3.20 3.30 2kznA17 HIS 139 HD2 0.00 0.01 -0.09 -0.04 6.97 6.86 2kznA17 HIS 139 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.65 2kznA17 LEU 140 H 0.06 0.05 -0.96 -0.55 8.37 6.97 2kznA17 LEU 140 HA 0.02 0.07 0.41 -0.75 4.35 4.09 2kznA17 LEU 140 HB2 0.22 0.12 0.09 -0.04 1.64 2.03 2kznA17 LEU 140 HB3 0.08 -0.06 -0.02 -0.04 1.64 1.60 2kznA17 LEU 140 HG 0.11 0.14 0.11 -0.04 1.64 1.97 2kznA17 LEU 140 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.82 2kznA17 LEU 140 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.84 2kznA17 PHE 141 H -0.03 0.13 -0.02 -0.55 8.34 7.86 2kznA17 PHE 141 HA -0.01 0.17 0.78 -0.75 4.62 4.81 2kznA17 PHE 141 HB2 0.01 -0.05 0.06 -0.04 3.15 3.13 2kznA17 PHE 141 HB3 0.00 -0.04 0.00 -0.04 3.06 2.99 2kznA17 PHE 141 HD2 0.01 0.05 0.01 -0.04 7.28 7.31 2kznA17 PHE 141 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 2kznA17 PHE 141 HZ 0.02 -0.10 0.03 -0.04 7.32 7.23 2kznA17 ASN 142 H -0.97 0.28 0.21 -0.55 8.53 7.50 2kznA17 ASN 142 HA -0.18 0.10 0.71 -0.75 4.76 4.64 2kznA17 ASN 142 HB2 -0.57 -0.08 0.06 -0.04 2.88 2.25 2kznA17 ASN 142 HB3 -0.65 0.05 0.09 -0.04 2.79 2.24 2kznA17 ASN 142 HD21 -0.07 0.01 -0.29 -0.04 7.03 6.64 2kznA17 ASN 142 HD22 -0.15 -0.01 -0.37 -0.04 7.74 7.16 2kznA17 LYS 143 H -0.10 0.20 0.11 -0.55 8.42 8.07 2kznA17 LYS 143 HA -0.11 0.11 0.48 -0.75 4.32 4.05 2kznA17 LYS 143 HB2 -0.09 -0.04 -0.04 -0.04 1.87 1.66 2kznA17 LYS 143 HB3 -0.15 0.18 -0.10 -0.04 1.79 1.68 2kznA17 LYS 143 HG2 -0.05 -0.08 0.01 -0.04 1.46 1.31 2kznA17 LYS 143 HG3 -0.06 0.02 -0.05 -0.04 1.46 1.33 2kznA17 LYS 143 HD2 -0.05 -0.12 0.04 -0.04 1.69 1.52 2kznA17 LYS 143 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.61 2kznA17 LYS 143 HE2 -0.05 -0.03 -0.10 -0.04 2.99 2.78 2kznA17 LYS 143 HE3 -0.10 0.10 -0.41 -0.04 2.99 2.53 2kznA17 LEU 144 H -0.02 0.27 -0.04 -0.55 8.37 8.03 2kznA17 LEU 144 HA -0.00 0.09 0.83 -0.75 4.35 4.52 2kznA17 LEU 144 HB2 -0.02 -0.02 -0.17 -0.04 1.64 1.38 2kznA17 LEU 144 HB3 -0.01 0.03 0.09 -0.04 1.64 1.70 2kznA17 LEU 144 HG -0.03 -0.01 -0.06 -0.04 1.64 1.50 2kznA17 LEU 144 HD13 -0.01 0.00 -0.25 -0.04 0.93 0.63 2kznA17 LEU 144 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 2kznA17 GLU 145 H -0.08 -0.02 0.07 -0.55 8.60 8.02 2kznA17 GLU 145 HA -0.02 0.22 0.66 -0.75 4.29 4.40 2kznA17 GLU 145 HB2 -0.09 0.03 0.06 -0.04 2.09 2.05 2kznA17 GLU 145 HB3 -0.07 0.05 -0.12 -0.04 1.99 1.80 2kznA17 GLU 145 HG2 -0.57 0.02 -0.21 -0.04 2.34 1.54 2kznA17 GLU 145 HG3 -0.21 0.04 -0.08 -0.04 2.34 2.05 2kznA17 HIS 146 H -0.10 -0.09 0.08 -0.55 8.41 7.76 2kznA17 HIS 146 HA 0.00 0.14 0.66 -0.75 4.63 4.67 2kznA17 HIS 146 HB2 0.02 0.00 0.21 -0.04 3.26 3.46 2kznA17 HIS 146 HB3 -0.03 0.04 0.13 -0.04 3.20 3.30 2kznA17 HIS 146 HD2 0.01 0.03 0.04 -0.04 6.97 7.01 2kznA17 HIS 146 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 2kznA17 HIS 147 H 0.09 0.52 -0.16 -0.55 8.41 8.31 2kznA17 HIS 147 HA 0.04 0.09 0.13 -0.75 4.63 4.13 2kznA17 HIS 147 HB2 0.02 -0.07 -0.41 -0.04 3.26 2.76 2kznA17 HIS 147 HB3 0.01 0.01 -0.04 -0.04 3.20 3.14 2kznA17 HIS 147 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 2kznA17 HIS 147 HE1 0.02 -0.03 0.02 -0.04 7.75 7.72