============================================================================= 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 -15.152 7.454 16.938 -99.200 -91.000 TYR 17 0.840 -1.088 15.911 0.738 -99.200 -91.000 PHE 29 1.000 11.693 3.572 20.119 -99.200 -91.000 TYR 33 0.840 -2.285 0.560 15.546 -99.200 -91.000 TRP 34 1.040 3.542 2.108 12.065 -99.200 -91.000 TRP6 34 1.020 1.405 2.330 11.069 -99.200 -91.000 HIS 36 0.900 0.274 -6.004 16.462 -99.200 -91.000 TYR 42 0.840 0.173 -3.466 1.628 -99.200 -91.000 PHE 52 1.000 1.580 -9.695 -1.943 -99.200 -91.000 PHE 58 1.000 12.856 -11.300 4.516 -99.200 -91.000 TRP 64 1.040 9.109 3.868 3.481 -99.200 -91.000 TRP6 64 1.020 11.208 4.839 3.028 -99.200 -91.000 PHE 67 1.000 3.820 -4.837 -0.164 -99.200 -91.000 HIS 83 0.900 11.464 14.133 -20.434 -99.200 -91.000 HIS 98 0.900 -3.220 10.461 0.100 -99.200 -91.000 HIS 101 0.900 7.505 8.325 -4.980 -99.200 -91.000 PHE 103 1.000 15.176 3.061 -9.513 -99.200 -91.000 TYR 114 0.840 5.112 -3.079 -6.449 -99.200 -91.000 PHE 123 1.000 -2.271 -4.784 12.351 -99.200 -91.000 HIS 127 0.900 -11.674 -13.682 14.711 -99.200 -91.000 TYR 134 0.840 -16.889 -14.328 2.794 -99.200 -91.000 TYR 137 0.840 -5.733 -14.339 2.768 -99.200 -91.000 HIS 139 0.900 -14.455 -14.452 -4.486 -99.200 -91.000 PHE 141 1.000 -3.229 -16.681 -0.827 -99.200 -91.000 HIS 146 0.900 -8.371 -24.901 -14.014 -99.200 -91.000 HIS 147 0.900 -8.377 -32.332 -15.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kznA13 MET 1 HA -0.08 -0.10 0.19 -0.75 4.52 3.77 2kznA13 MET 1 HB2 -0.08 -0.01 0.03 -0.04 2.15 2.04 2kznA13 MET 1 HB3 -0.07 -0.02 0.04 -0.04 2.03 1.94 2kznA13 MET 1 HG2 -0.21 0.00 -0.28 -0.04 2.63 2.10 2kznA13 MET 1 HG3 -0.09 -0.03 -0.06 -0.04 2.56 2.35 2kznA13 MET 1 HE3 -0.05 -0.00 0.01 -0.04 2.10 2.02 2kznA13 ALA 2 H -0.08 0.04 0.07 -0.55 8.40 7.89 2kznA13 ALA 2 HA -0.11 0.10 0.61 -0.75 4.34 4.18 2kznA13 ALA 2 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 2kznA13 TYR 3 H 0.08 0.13 0.08 -0.55 8.29 8.04 2kznA13 TYR 3 HA 0.00 0.11 0.35 -0.75 4.56 4.27 2kznA13 TYR 3 HB2 0.00 -0.03 0.19 -0.04 3.06 3.18 2kznA13 TYR 3 HB3 0.00 0.01 0.04 -0.04 2.98 3.00 2kznA13 TYR 3 HD2 0.00 -0.03 0.03 -0.04 7.15 7.11 2kznA13 TYR 3 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 2kznA13 ASN 4 H 0.02 0.37 0.31 -0.55 8.53 8.69 2kznA13 ASN 4 HA 0.04 0.20 0.78 -0.75 4.76 5.02 2kznA13 ASN 4 HB2 0.00 -0.04 0.09 -0.04 2.88 2.90 2kznA13 ASN 4 HB3 0.01 -0.13 0.11 -0.04 2.79 2.75 2kznA13 ASN 4 HD21 0.01 -0.05 0.05 -0.04 7.03 7.00 2kznA13 ASN 4 HD22 0.01 0.04 -0.04 -0.04 7.74 7.71 2kznA13 LYS 5 H 0.02 0.22 0.13 -0.55 8.42 8.25 2kznA13 LYS 5 HA 0.03 0.16 0.43 -0.75 4.32 4.18 2kznA13 LYS 5 HB2 0.02 0.07 0.13 -0.04 1.87 2.04 2kznA13 LYS 5 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 2kznA13 LYS 5 HG2 0.01 0.03 -0.00 -0.04 1.46 1.45 2kznA13 LYS 5 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.37 2kznA13 LYS 5 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 2kznA13 LYS 5 HD3 0.01 0.08 -0.02 -0.04 1.68 1.71 2kznA13 LYS 5 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 2kznA13 LYS 5 HE3 0.02 -0.06 0.00 -0.04 2.99 2.91 2kznA13 GLU 6 H 0.01 0.08 -0.11 -0.55 8.60 8.03 2kznA13 GLU 6 HA 0.01 0.12 0.32 -0.75 4.29 3.98 2kznA13 GLU 6 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.09 2kznA13 GLU 6 HB3 -0.00 0.08 0.02 -0.04 1.99 2.05 2kznA13 GLU 6 HG2 -0.00 0.07 0.03 -0.04 2.34 2.40 2kznA13 GLU 6 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 2kznA13 GLU 7 H 0.00 0.03 -0.17 -0.55 8.60 7.91 2kznA13 GLU 7 HA -0.01 0.08 0.37 -0.75 4.29 3.98 2kznA13 GLU 7 HB2 -0.02 0.05 0.05 -0.04 2.09 2.13 2kznA13 GLU 7 HB3 -0.04 0.07 0.06 -0.04 1.99 2.04 2kznA13 GLU 7 HG2 -0.01 -0.14 0.06 -0.04 2.34 2.21 2kznA13 GLU 7 HG3 -0.03 0.09 0.05 -0.04 2.34 2.41 2kznA13 LYS 8 H 0.02 0.25 -0.48 -0.55 8.42 7.66 2kznA13 LYS 8 HA 0.04 0.10 0.48 -0.75 4.32 4.18 2kznA13 LYS 8 HB2 0.07 0.05 0.04 -0.04 1.87 1.98 2kznA13 LYS 8 HB3 0.04 0.10 0.17 -0.04 1.79 2.05 2kznA13 LYS 8 HG2 0.04 0.01 -0.07 -0.04 1.46 1.39 2kznA13 LYS 8 HG3 0.04 -0.04 -0.25 -0.04 1.46 1.17 2kznA13 LYS 8 HD2 0.09 -0.01 -0.05 -0.04 1.69 1.68 2kznA13 LYS 8 HD3 0.05 -0.00 -0.05 -0.04 1.68 1.63 2kznA13 LYS 8 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 2kznA13 LYS 8 HE3 0.08 0.00 -0.02 -0.04 2.99 3.01 2kznA13 ILE 9 H 0.02 0.57 -0.00 -0.55 8.25 8.29 2kznA13 ILE 9 HA 0.02 -0.03 0.38 -0.75 4.18 3.79 2kznA13 ILE 9 HB 0.01 0.12 0.19 -0.04 1.89 2.17 2kznA13 ILE 9 HG12 0.02 0.30 0.15 -0.04 1.49 1.92 2kznA13 ILE 9 HG13 0.02 -0.05 0.04 -0.04 1.21 1.18 2kznA13 ILE 9 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.86 2kznA13 ILE 9 HD13 0.03 -0.01 0.06 -0.04 0.88 0.92 2kznA13 LYS 10 H 0.00 0.40 -0.28 -0.55 8.42 7.99 2kznA13 LYS 10 HA -0.01 0.01 0.35 -0.75 4.32 3.92 2kznA13 LYS 10 HB2 -0.01 0.03 0.10 -0.04 1.87 1.95 2kznA13 LYS 10 HB3 -0.00 0.22 0.06 -0.04 1.79 2.02 2kznA13 LYS 10 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.38 2kznA13 LYS 10 HG3 -0.00 0.02 -0.13 -0.04 1.46 1.30 2kznA13 LYS 10 HD2 -0.01 -0.02 0.10 -0.04 1.69 1.72 2kznA13 LYS 10 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 2kznA13 LYS 10 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 2kznA13 LYS 10 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2kznA13 SER 11 H 0.01 0.41 -0.39 -0.55 8.46 7.94 2kznA13 SER 11 HA 0.01 0.10 0.78 -0.75 4.49 4.62 2kznA13 SER 11 HB2 0.01 0.10 0.12 -0.04 3.95 4.14 2kznA13 SER 11 HB3 0.01 -0.04 0.19 -0.04 3.93 4.05 2kznA13 LEU 12 H 0.01 0.27 -0.28 -0.55 8.37 7.82 2kznA13 LEU 12 HA 0.02 0.19 0.88 -0.75 4.35 4.69 2kznA13 LEU 12 HB2 0.03 0.11 -0.14 -0.04 1.64 1.60 2kznA13 LEU 12 HB3 0.01 -0.06 0.16 -0.04 1.64 1.71 2kznA13 LEU 12 HG 0.01 -0.08 -0.26 -0.04 1.64 1.27 2kznA13 LEU 12 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 2kznA13 LEU 12 HD23 0.03 -0.02 -0.26 -0.04 0.89 0.59 2kznA13 ASN 13 H -0.01 0.55 0.24 -0.55 8.53 8.77 2kznA13 ASN 13 HA -0.08 -0.02 0.35 -0.75 4.76 4.25 2kznA13 ASN 13 HB2 -0.04 0.18 0.14 -0.04 2.88 3.12 2kznA13 ASN 13 HB3 -0.16 -0.02 0.11 -0.04 2.79 2.69 2kznA13 ASN 13 HD21 0.00 0.10 0.22 -0.04 7.03 7.31 2kznA13 ASN 13 HD22 0.04 0.07 0.09 -0.04 7.74 7.90 2kznA13 ARG 14 H 0.00 0.15 -0.39 -0.55 8.46 7.68 2kznA13 ARG 14 HA 0.06 0.07 0.34 -0.75 4.34 4.06 2kznA13 ARG 14 HB2 0.02 0.15 0.08 -0.04 1.90 2.11 2kznA13 ARG 14 HB3 0.02 0.01 -0.07 -0.04 1.80 1.72 2kznA13 ARG 14 HG2 0.03 -0.00 -0.09 -0.04 1.67 1.57 2kznA13 ARG 14 HG3 0.04 -0.01 0.05 -0.04 1.67 1.71 2kznA13 ARG 14 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 2kznA13 ARG 14 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 2kznA13 MET 15 H 0.02 0.25 -0.39 -0.55 8.47 7.79 2kznA13 MET 15 HA 0.02 0.13 0.55 -0.75 4.52 4.47 2kznA13 MET 15 HB2 0.04 0.03 0.05 -0.04 2.15 2.22 2kznA13 MET 15 HB3 0.03 0.14 0.15 -0.04 2.03 2.30 2kznA13 MET 15 HG2 0.01 -0.06 -0.25 -0.04 2.63 2.29 2kznA13 MET 15 HG3 0.04 -0.00 0.01 -0.04 2.56 2.56 2kznA13 MET 15 HE3 0.10 0.03 0.06 -0.04 2.10 2.25 2kznA13 GLN 16 H -0.01 0.26 -0.01 -0.55 8.47 8.16 2kznA13 GLN 16 HA -0.04 -0.01 0.15 -0.75 4.36 3.71 2kznA13 GLN 16 HB2 -0.13 -0.07 0.12 -0.04 2.15 2.03 2kznA13 GLN 16 HB3 -0.06 0.03 -0.02 -0.04 2.02 1.92 2kznA13 GLN 16 HG2 -0.00 0.09 -0.37 -0.04 2.40 2.08 2kznA13 GLN 16 HG3 0.00 0.10 0.03 -0.04 2.39 2.49 2kznA13 GLN 16 HE21 0.07 0.33 0.13 -0.04 6.97 7.46 2kznA13 GLN 16 HE22 0.06 -0.15 -0.07 -0.04 7.69 7.49 2kznA13 TYR 17 H -0.09 0.38 0.07 -0.55 8.29 8.10 2kznA13 TYR 17 HA -0.13 0.03 0.42 -0.75 4.56 4.13 2kznA13 TYR 17 HB2 -0.28 -0.07 0.10 -0.04 3.06 2.76 2kznA13 TYR 17 HB3 -0.09 0.21 0.07 -0.04 2.98 3.13 2kznA13 TYR 17 HD2 0.19 0.01 -0.07 -0.04 7.15 7.24 2kznA13 TYR 17 HE2 0.06 0.01 -0.06 -0.04 6.85 6.81 2kznA13 GLU 18 H 0.02 0.25 -0.47 -0.55 8.60 7.85 2kznA13 GLU 18 HA -0.20 0.02 0.34 -0.75 4.29 3.70 2kznA13 GLU 18 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 2kznA13 GLU 18 HB3 -0.01 0.19 0.14 -0.04 1.99 2.27 2kznA13 GLU 18 HG2 -0.04 -0.03 -0.15 -0.04 2.34 2.08 2kznA13 GLU 18 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 2kznA13 VAL 19 H -0.05 0.35 -0.31 -0.55 8.24 7.68 2kznA13 VAL 19 HA -0.04 0.02 0.30 -0.75 4.13 3.66 2kznA13 VAL 19 HB -0.04 0.09 0.16 -0.04 2.12 2.29 2kznA13 VAL 19 HG13 -0.01 -0.04 -0.26 -0.04 0.97 0.62 2kznA13 VAL 19 HG23 -0.02 0.05 -0.14 -0.04 0.95 0.80 2kznA13 THR 20 H -0.05 0.66 0.11 -0.55 8.28 8.46 2kznA13 THR 20 HA -0.11 -0.00 0.28 -0.75 4.39 3.80 2kznA13 THR 20 HB 0.06 0.03 0.02 -0.04 4.32 4.39 2kznA13 THR 20 HG23 0.03 0.05 0.12 -0.04 1.22 1.37 2kznA13 GLN 21 H -0.14 0.28 -0.62 -0.55 8.47 7.44 2kznA13 GLN 21 HA -0.08 0.04 0.42 -0.75 4.36 3.99 2kznA13 GLN 21 HB2 -0.49 0.18 0.10 -0.04 2.15 1.91 2kznA13 GLN 21 HB3 -0.25 0.08 0.07 -0.04 2.02 1.88 2kznA13 GLN 21 HG2 -0.13 -0.01 -0.07 -0.04 2.40 2.15 2kznA13 GLN 21 HG3 -0.17 -0.04 0.03 -0.04 2.39 2.17 2kznA13 GLN 21 HE21 -0.07 -0.01 -0.03 -0.04 6.97 6.83 2kznA13 GLN 21 HE22 -0.05 -0.04 -0.03 -0.04 7.69 7.53 2kznA13 ASN 22 H -0.12 0.36 -0.11 -0.55 8.53 8.12 2kznA13 ASN 22 HA -0.09 0.12 0.67 -0.75 4.76 4.71 2kznA13 ASN 22 HB2 -0.07 0.01 0.07 -0.04 2.88 2.84 2kznA13 ASN 22 HB3 -0.06 -0.01 0.08 -0.04 2.79 2.76 2kznA13 ASN 22 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 2kznA13 ASN 22 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.64 2kznA13 ASN 23 H -0.18 0.17 -0.20 -0.55 8.53 7.77 2kznA13 ASN 23 HA -0.42 -0.02 0.23 -0.75 4.76 3.80 2kznA13 ASN 23 HB2 -0.37 0.18 0.21 -0.04 2.88 2.85 2kznA13 ASN 23 HB3 -0.74 -0.07 0.18 -0.04 2.79 2.12 2kznA13 ASN 23 HD21 -0.30 -0.13 -0.52 -0.04 7.03 6.04 2kznA13 ASN 23 HD22 -0.63 -0.01 -0.12 -0.04 7.74 6.94 2kznA13 GLY 24 H -0.09 0.44 0.00 -0.55 8.43 8.23 2kznA13 GLY 24 HA2 0.14 0.12 0.33 -0.51 4.01 4.08 2kznA13 GLY 24 HA3 0.04 0.02 0.25 -0.51 4.01 3.81 2kznA13 THR 25 H 0.14 0.20 0.12 -0.55 8.28 8.19 2kznA13 THR 25 HA 0.20 0.05 0.79 -0.75 4.39 4.67 2kznA13 THR 25 HB -0.04 0.05 -0.01 -0.04 4.32 4.28 2kznA13 THR 25 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 2kznA13 GLU 26 H -0.08 -0.00 0.08 -0.55 8.60 8.05 2kznA13 GLU 26 HA 0.00 0.11 0.48 -0.75 4.29 4.14 2kznA13 GLU 26 HB2 0.09 0.10 0.03 -0.04 2.09 2.27 2kznA13 GLU 26 HB3 -0.08 -0.03 0.10 -0.04 1.99 1.94 2kznA13 GLU 26 HG2 -0.86 0.03 -0.04 -0.04 2.34 1.43 2kznA13 GLU 26 HG3 -0.46 -0.17 0.08 -0.04 2.34 1.75 2kznA13 PRO 27 HA 0.06 0.10 0.40 -0.51 4.44 4.48 2kznA13 PRO 27 HB2 0.10 -0.04 0.02 -0.04 2.28 2.31 2kznA13 PRO 27 HB3 0.07 0.07 0.07 -0.04 2.02 2.20 2kznA13 PRO 27 HG2 0.07 0.02 0.08 -0.04 2.03 2.15 2kznA13 PRO 27 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 2kznA13 PRO 27 HD2 0.08 0.03 0.19 -0.04 3.68 3.94 2kznA13 PRO 27 HD3 0.04 0.15 0.20 -0.04 3.65 4.00 2kznA13 PRO 28 HA 0.00 0.03 0.43 -0.51 4.44 4.39 2kznA13 PRO 28 HB2 0.19 0.02 0.01 -0.04 2.28 2.45 2kznA13 PRO 28 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2kznA13 PRO 28 HG2 0.19 0.03 0.07 -0.04 2.03 2.28 2kznA13 PRO 28 HG3 0.10 0.05 0.08 -0.04 2.03 2.21 2kznA13 PRO 28 HD2 0.09 0.07 0.20 -0.04 3.68 3.99 2kznA13 PRO 28 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 2kznA13 PHE 29 H -0.18 0.12 0.16 -0.55 8.34 7.89 2kznA13 PHE 29 HA 0.04 -0.01 0.25 -0.75 4.62 4.14 2kznA13 PHE 29 HB2 0.03 0.22 -0.01 -0.04 3.15 3.34 2kznA13 PHE 29 HB3 0.02 -0.01 0.16 -0.04 3.06 3.19 2kznA13 PHE 29 HD2 0.01 0.02 -0.16 -0.04 7.28 7.11 2kznA13 PHE 29 HE2 0.00 0.01 -0.02 -0.04 7.38 7.32 2kznA13 PHE 29 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 2kznA13 GLN 30 H 0.14 0.06 -0.16 -0.55 8.47 7.96 2kznA13 GLN 30 HA 0.11 0.18 0.60 -0.75 4.36 4.50 2kznA13 GLN 30 HB2 0.14 0.09 -0.14 -0.04 2.15 2.20 2kznA13 GLN 30 HB3 0.23 -0.03 0.08 -0.04 2.02 2.26 2kznA13 GLN 30 HG2 0.11 -0.06 -0.17 -0.04 2.40 2.24 2kznA13 GLN 30 HG3 0.09 0.01 0.01 -0.04 2.39 2.46 2kznA13 GLN 30 HE21 0.08 -0.00 0.00 -0.04 6.97 7.00 2kznA13 GLN 30 HE22 0.09 -0.01 0.01 -0.04 7.69 7.74 2kznA13 ASN 31 H 0.12 0.14 0.12 -0.55 8.53 8.36 2kznA13 ASN 31 HA -0.02 0.21 0.91 -0.75 4.76 5.11 2kznA13 ASN 31 HB2 -0.45 0.04 0.07 -0.04 2.88 2.49 2kznA13 ASN 31 HB3 -0.67 -0.18 0.05 -0.04 2.79 1.94 2kznA13 ASN 31 HD21 0.42 -0.01 -0.02 -0.04 7.03 7.37 2kznA13 ASN 31 HD22 0.02 0.07 -0.03 -0.04 7.74 7.76 2kznA13 GLU 32 H -0.09 0.28 0.16 -0.55 8.60 8.40 2kznA13 GLU 32 HA -0.12 0.16 0.66 -0.75 4.29 4.24 2kznA13 GLU 32 HB2 -0.09 0.01 0.13 -0.04 2.09 2.10 2kznA13 GLU 32 HB3 -0.08 0.07 0.07 -0.04 1.99 2.01 2kznA13 GLU 32 HG2 -0.23 0.00 0.09 -0.04 2.34 2.16 2kznA13 GLU 32 HG3 -0.64 0.01 -0.14 -0.04 2.34 1.53 2kznA13 TYR 33 H -0.25 0.06 -0.20 -0.55 8.29 7.35 2kznA13 TYR 33 HA -0.41 0.08 0.39 -0.75 4.56 3.87 2kznA13 TYR 33 HB2 -1.76 0.01 0.05 -0.04 3.06 1.32 2kznA13 TYR 33 HB3 -0.31 0.08 0.06 -0.04 2.98 2.78 2kznA13 TYR 33 HD2 -0.29 -0.10 0.10 -0.04 7.15 6.82 2kznA13 TYR 33 HE2 -0.15 0.03 0.05 -0.04 6.85 6.75 2kznA13 TRP 34 H -0.61 0.08 -0.37 -0.55 7.97 6.52 2kznA13 TRP 34 HA 0.09 0.16 0.33 -0.75 4.62 4.45 2kznA13 TRP 34 HB2 -0.00 0.03 -0.06 -0.04 3.23 3.16 2kznA13 TRP 34 HB3 0.03 0.03 0.05 -0.04 3.23 3.30 2kznA13 TRP 34 HD1 0.00 0.04 0.03 -0.04 7.22 7.25 2kznA13 TRP 34 HE1 0.02 0.00 0.00 -0.04 10.20 10.18 2kznA13 TRP 34 HE3 0.18 0.02 -0.24 -0.04 7.59 7.51 2kznA13 TRP 34 HZ2 -0.04 -0.01 0.02 -0.04 7.44 7.37 2kznA13 TRP 34 HZ3 0.15 0.33 0.00 -0.04 7.13 7.57 2kznA13 TRP 34 HH2 -0.03 0.10 0.09 -0.04 7.19 7.30 2kznA13 ASP 35 H -0.01 0.02 -0.42 -0.55 8.40 7.44 2kznA13 ASP 35 HA 0.01 0.08 0.55 -0.75 4.63 4.52 2kznA13 ASP 35 HB2 0.03 0.20 0.16 -0.04 2.71 3.07 2kznA13 ASP 35 HB3 -0.02 -0.03 0.00 -0.04 2.70 2.61 2kznA13 HIS 36 H -0.10 0.28 -0.17 -0.55 8.41 7.88 2kznA13 HIS 36 HA -0.31 -0.05 0.31 -0.75 4.63 3.83 2kznA13 HIS 36 HB2 -1.41 0.14 0.23 -0.04 3.26 2.18 2kznA13 HIS 36 HB3 -1.24 -0.12 0.06 -0.04 3.20 1.85 2kznA13 HIS 36 HD2 -0.26 0.06 0.04 -0.04 6.97 6.76 2kznA13 HIS 36 HE1 -0.13 -0.01 -0.01 -0.04 7.75 7.56 2kznA13 LYS 37 H -0.15 0.18 0.19 -0.55 8.42 8.09 2kznA13 LYS 37 HA 0.01 0.18 0.66 -0.75 4.32 4.41 2kznA13 LYS 37 HB2 -0.05 -0.07 0.12 -0.04 1.87 1.84 2kznA13 LYS 37 HB3 0.01 0.08 0.13 -0.04 1.79 1.97 2kznA13 LYS 37 HG2 -0.05 0.29 0.01 -0.04 1.46 1.68 2kznA13 LYS 37 HG3 -0.04 -0.06 -0.03 -0.04 1.46 1.29 2kznA13 LYS 37 HD2 0.04 -0.04 -0.08 -0.04 1.69 1.58 2kznA13 LYS 37 HD3 0.04 0.06 -0.34 -0.04 1.68 1.40 2kznA13 LYS 37 HE2 -0.03 -0.10 -0.07 -0.04 2.99 2.75 2kznA13 LYS 37 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.93 2kznA13 GLU 38 H -0.10 0.17 -0.61 -0.55 8.60 7.50 2kznA13 GLU 38 HA -0.03 -0.01 0.23 -0.75 4.29 3.73 2kznA13 GLU 38 HB2 0.37 0.02 -0.07 -0.04 2.09 2.37 2kznA13 GLU 38 HB3 0.12 -0.05 -0.02 -0.04 1.99 1.99 2kznA13 GLU 38 HG2 -0.17 -0.01 -0.05 -0.04 2.34 2.07 2kznA13 GLU 38 HG3 0.26 0.02 -0.02 -0.04 2.34 2.56 2kznA13 GLU 39 H -0.02 0.07 0.15 -0.55 8.60 8.26 2kznA13 GLU 39 HA -0.07 0.10 0.24 -0.75 4.29 3.80 2kznA13 GLU 39 HB2 -0.05 -0.08 0.18 -0.04 2.09 2.09 2kznA13 GLU 39 HB3 -0.09 0.01 0.07 -0.04 1.99 1.94 2kznA13 GLU 39 HG2 -0.03 0.12 0.10 -0.04 2.34 2.49 2kznA13 GLU 39 HG3 -0.03 -0.01 0.13 -0.04 2.34 2.39 2kznA13 GLY 40 H -0.25 0.10 0.17 -0.55 8.43 7.91 2kznA13 GLY 40 HA2 -0.83 -0.01 0.41 -0.51 4.01 3.07 2kznA13 GLY 40 HA3 -0.24 0.20 0.68 -0.51 4.01 4.14 2kznA13 LEU 41 H -0.07 0.63 0.22 -0.55 8.37 8.61 2kznA13 LEU 41 HA -0.03 0.01 1.07 -0.75 4.35 4.65 2kznA13 LEU 41 HB2 -0.02 0.02 -0.01 -0.04 1.64 1.59 2kznA13 LEU 41 HB3 -0.03 0.16 0.02 -0.04 1.64 1.74 2kznA13 LEU 41 HG 0.01 -0.14 -0.33 -0.04 1.64 1.14 2kznA13 LEU 41 HD13 0.06 -0.01 -0.32 -0.04 0.93 0.61 2kznA13 LEU 41 HD23 0.04 0.02 -0.17 -0.04 0.89 0.74 2kznA13 TYR 42 H 0.12 0.68 0.32 -0.55 8.29 8.86 2kznA13 TYR 42 HA 0.12 0.20 0.53 -0.75 4.56 4.66 2kznA13 TYR 42 HB2 0.20 0.05 -0.03 -0.04 3.06 3.23 2kznA13 TYR 42 HB3 0.15 -0.02 -0.14 -0.04 2.98 2.93 2kznA13 TYR 42 HD2 0.03 0.02 -0.23 -0.04 7.15 6.93 2kznA13 TYR 42 HE2 -0.37 0.01 -0.28 -0.04 6.85 6.17 2kznA13 VAL 43 H 0.04 0.63 0.18 -0.55 8.24 8.54 2kznA13 VAL 43 HA -0.36 0.13 0.84 -0.75 4.13 3.99 2kznA13 VAL 43 HB -0.08 0.04 -0.27 -0.04 2.12 1.78 2kznA13 VAL 43 HG13 -0.07 -0.04 -0.34 -0.04 0.97 0.48 2kznA13 VAL 43 HG23 -0.01 0.07 -0.29 -0.04 0.95 0.67 2kznA13 ASP 44 H -0.10 0.28 0.17 -0.55 8.40 8.20 2kznA13 ASP 44 HA 0.07 0.36 0.87 -0.75 4.63 5.17 2kznA13 ASP 44 HB2 0.07 -0.03 0.09 -0.04 2.71 2.80 2kznA13 ASP 44 HB3 0.04 0.13 0.07 -0.04 2.70 2.90 2kznA13 ILE 45 H 0.09 0.70 0.20 -0.55 8.25 8.69 2kznA13 ILE 45 HA 0.04 0.11 0.55 -0.75 4.18 4.13 2kznA13 ILE 45 HB 0.06 -0.00 -0.10 -0.04 1.89 1.81 2kznA13 ILE 45 HG12 0.11 -0.05 -0.29 -0.04 1.49 1.22 2kznA13 ILE 45 HG13 0.13 0.10 -0.39 -0.04 1.21 1.01 2kznA13 ILE 45 HG23 0.04 -0.00 -0.04 -0.04 0.93 0.89 2kznA13 ILE 45 HD13 0.18 0.08 -0.05 -0.04 0.88 1.04 2kznA13 VAL 46 H 0.07 0.16 -0.15 -0.55 8.24 7.77 2kznA13 VAL 46 HA 0.06 0.07 0.24 -0.75 4.13 3.74 2kznA13 VAL 46 HB 0.21 0.08 0.06 -0.04 2.12 2.43 2kznA13 VAL 46 HG13 0.10 0.02 0.05 -0.04 0.97 1.10 2kznA13 VAL 46 HG23 0.11 -0.03 -0.16 -0.04 0.95 0.84 2kznA13 SER 47 H 0.04 -0.13 -0.32 -0.55 8.46 7.50 2kznA13 SER 47 HA 0.02 0.21 0.60 -0.75 4.49 4.56 2kznA13 SER 47 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 2kznA13 SER 47 HB3 0.02 -0.05 -0.14 -0.04 3.93 3.73 2kznA13 GLY 48 H 0.01 -0.13 -0.11 -0.55 8.43 7.66 2kznA13 GLY 48 HA2 -0.01 0.24 0.30 -0.51 4.01 4.03 2kznA13 GLY 48 HA3 -0.00 0.09 0.44 -0.51 4.01 4.03 2kznA13 LYS 49 H -0.02 -0.04 0.04 -0.55 8.42 7.84 2kznA13 LYS 49 HA -0.03 0.24 0.69 -0.75 4.32 4.48 2kznA13 LYS 49 HB2 -0.03 -0.11 0.04 -0.04 1.87 1.73 2kznA13 LYS 49 HB3 -0.03 0.11 -0.07 -0.04 1.79 1.76 2kznA13 LYS 49 HG2 -0.01 0.09 -0.10 -0.04 1.46 1.40 2kznA13 LYS 49 HG3 -0.01 -0.11 -0.25 -0.04 1.46 1.05 2kznA13 LYS 49 HD2 -0.00 -0.11 -0.04 -0.04 1.69 1.50 2kznA13 LYS 49 HD3 -0.01 0.13 0.01 -0.04 1.68 1.77 2kznA13 LYS 49 HE2 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2kznA13 LYS 49 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 2kznA13 PRO 50 HA -0.12 0.08 0.59 -0.51 4.44 4.48 2kznA13 PRO 50 HB2 -0.01 0.04 0.08 -0.04 2.28 2.35 2kznA13 PRO 50 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.96 2kznA13 PRO 50 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 2kznA13 PRO 50 HG3 -0.02 0.02 0.01 -0.04 2.03 2.01 2kznA13 PRO 50 HD2 -0.02 0.08 0.20 -0.04 3.68 3.89 2kznA13 PRO 50 HD3 -0.03 0.30 0.25 -0.04 3.65 4.14 2kznA13 LEU 51 H -0.33 0.39 0.39 -0.55 8.37 8.28 2kznA13 LEU 51 HA -0.09 0.15 0.71 -0.75 4.35 4.36 2kznA13 LEU 51 HB2 -1.00 0.07 -0.00 -0.04 1.64 0.67 2kznA13 LEU 51 HB3 -0.15 -0.01 -0.05 -0.04 1.64 1.40 2kznA13 LEU 51 HG -0.28 0.17 -0.00 -0.04 1.64 1.48 2kznA13 LEU 51 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.62 2kznA13 LEU 51 HD23 -0.05 -0.00 -0.29 -0.04 0.89 0.51 2kznA13 PHE 52 H -0.21 0.34 0.31 -0.55 8.34 8.23 2kznA13 PHE 52 HA -0.02 0.05 0.28 -0.75 4.62 4.18 2kznA13 PHE 52 HB2 -0.20 0.13 0.14 -0.04 3.15 3.17 2kznA13 PHE 52 HB3 -0.28 0.06 -0.12 -0.04 3.06 2.69 2kznA13 PHE 52 HD2 0.14 0.11 0.03 -0.04 7.28 7.52 2kznA13 PHE 52 HE2 0.15 0.22 0.01 -0.04 7.38 7.72 2kznA13 PHE 52 HZ 0.12 0.03 0.04 -0.04 7.32 7.48 2kznA13 THR 53 H -1.39 0.17 0.15 -0.55 8.28 6.65 2kznA13 THR 53 HA -0.13 0.12 0.85 -0.75 4.39 4.48 2kznA13 THR 53 HB -0.27 -0.03 0.24 -0.04 4.32 4.22 2kznA13 THR 53 HG23 -0.33 0.02 0.08 -0.04 1.22 0.95 2kznA13 SER 54 H -0.02 0.22 -0.12 -0.55 8.46 7.99 2kznA13 SER 54 HA 0.16 0.19 0.55 -0.75 4.49 4.64 2kznA13 SER 54 HB2 0.19 0.02 -0.36 -0.04 3.95 3.75 2kznA13 SER 54 HB3 0.06 0.12 -0.33 -0.04 3.93 3.74 2kznA13 LYS 55 H -0.12 0.13 -0.02 -0.55 8.42 7.85 2kznA13 LYS 55 HA -0.04 0.11 0.54 -0.75 4.32 4.18 2kznA13 LYS 55 HB2 -0.18 -0.12 0.18 -0.04 1.87 1.71 2kznA13 LYS 55 HB3 -0.21 -0.03 0.16 -0.04 1.79 1.67 2kznA13 LYS 55 HG2 -0.03 0.07 -0.31 -0.04 1.46 1.15 2kznA13 LYS 55 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 2kznA13 LYS 55 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2kznA13 LYS 55 HD3 -0.40 -0.00 0.01 -0.04 1.68 1.25 2kznA13 LYS 55 HE2 0.12 0.00 -0.02 -0.04 2.99 3.05 2kznA13 LYS 55 HE3 0.32 0.03 -0.01 -0.04 2.99 3.29 2kznA13 ASP 56 H -0.10 0.02 -0.31 -0.55 8.40 7.47 2kznA13 ASP 56 HA 0.12 0.20 0.52 -0.75 4.63 4.72 2kznA13 ASP 56 HB2 -0.03 -0.04 0.10 -0.04 2.71 2.69 2kznA13 ASP 56 HB3 0.29 0.01 0.15 -0.04 2.70 3.11 2kznA13 LYS 57 H 0.12 0.32 -0.99 -0.55 8.42 7.32 2kznA13 LYS 57 HA 0.25 0.09 0.79 -0.75 4.32 4.70 2kznA13 LYS 57 HB2 0.24 -0.06 -0.01 -0.04 1.87 2.00 2kznA13 LYS 57 HB3 0.11 0.20 0.06 -0.04 1.79 2.12 2kznA13 LYS 57 HG2 0.08 -0.06 -0.08 -0.04 1.46 1.37 2kznA13 LYS 57 HG3 0.05 0.25 -0.20 -0.04 1.46 1.52 2kznA13 LYS 57 HD2 0.26 -0.07 -0.08 -0.04 1.69 1.75 2kznA13 LYS 57 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 2kznA13 LYS 57 HE2 0.19 -0.03 0.04 -0.04 2.99 3.14 2kznA13 LYS 57 HE3 -0.53 -0.05 -0.18 -0.04 2.99 2.19 2kznA13 PHE 58 H 0.21 0.16 0.12 -0.55 8.34 8.28 2kznA13 PHE 58 HA 0.02 0.15 0.72 -0.75 4.62 4.76 2kznA13 PHE 58 HB2 0.03 0.01 0.03 -0.04 3.15 3.18 2kznA13 PHE 58 HB3 0.01 0.05 0.09 -0.04 3.06 3.16 2kznA13 PHE 58 HD2 -0.00 0.07 0.05 -0.04 7.28 7.35 2kznA13 PHE 58 HE2 -0.01 -0.00 0.02 -0.04 7.38 7.35 2kznA13 PHE 58 HZ -0.01 0.00 0.02 -0.04 7.32 7.29 2kznA13 ASP 59 H -1.59 0.07 0.11 -0.55 8.40 6.44 2kznA13 ASP 59 HA -0.31 0.08 0.36 -0.75 4.63 4.01 2kznA13 ASP 59 HB2 -1.01 -0.02 0.05 -0.04 2.71 1.69 2kznA13 ASP 59 HB3 -0.34 0.04 -0.06 -0.04 2.70 2.29 2kznA13 SER 60 H -0.17 0.16 0.06 -0.55 8.46 7.96 2kznA13 SER 60 HA -0.09 0.08 0.40 -0.75 4.49 4.13 2kznA13 SER 60 HB2 -0.14 0.15 -0.29 -0.04 3.95 3.63 2kznA13 SER 60 HB3 -0.11 0.03 0.00 -0.04 3.93 3.81 2kznA13 GLN 61 H -0.01 0.57 0.06 -0.55 8.47 8.54 2kznA13 GLN 61 HA -0.02 0.06 0.33 -0.75 4.36 3.97 2kznA13 GLN 61 HB2 0.07 0.01 0.02 -0.04 2.15 2.21 2kznA13 GLN 61 HB3 0.15 -0.01 0.02 -0.04 2.02 2.15 2kznA13 GLN 61 HG2 0.13 0.13 0.13 -0.04 2.40 2.76 2kznA13 GLN 61 HG3 0.06 0.00 -0.04 -0.04 2.39 2.38 2kznA13 GLN 61 HE21 0.05 0.01 -0.05 -0.04 6.97 6.94 2kznA13 GLN 61 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.67 2kznA13 CYS 62 H 0.00 0.09 -0.27 -0.55 8.50 7.77 2kznA13 CYS 62 HA 0.03 0.16 0.54 -0.75 4.58 4.56 2kznA13 CYS 62 HB2 0.08 0.00 0.12 -0.04 2.97 3.13 2kznA13 CYS 62 HB3 0.05 0.00 -0.00 -0.04 2.97 2.98 2kznA13 GLY 63 H -0.09 0.28 -0.77 -0.55 8.43 7.31 2kznA13 GLY 63 HA2 -0.35 0.02 0.30 -0.51 4.01 3.47 2kznA13 GLY 63 HA3 -0.32 0.09 0.53 -0.51 4.01 3.80 2kznA13 TRP 64 H 0.35 0.47 -0.11 -0.55 7.97 8.13 2kznA13 TRP 64 HA -0.07 0.14 0.79 -0.75 4.62 4.73 2kznA13 TRP 64 HB2 -0.04 -0.03 0.02 -0.04 3.23 3.14 2kznA13 TRP 64 HB3 -0.03 0.18 -0.07 -0.04 3.23 3.27 2kznA13 TRP 64 HD1 -0.08 -0.18 0.01 -0.04 7.22 6.92 2kznA13 TRP 64 HE1 -0.10 0.14 0.00 -0.04 10.20 10.20 2kznA13 TRP 64 HE3 -0.06 0.10 0.10 -0.04 7.59 7.69 2kznA13 TRP 64 HZ2 -0.08 -0.08 -0.32 -0.04 7.44 6.93 2kznA13 TRP 64 HZ3 -0.07 -0.02 -0.00 -0.04 7.13 7.00 2kznA13 TRP 64 HH2 -0.07 -0.03 -0.02 -0.04 7.19 7.04 2kznA13 PRO 65 HA -0.17 -0.05 0.27 -0.51 4.44 3.98 2kznA13 PRO 65 HB2 -0.34 0.02 -0.01 -0.04 2.28 1.91 2kznA13 PRO 65 HB3 -0.10 0.02 0.07 -0.04 2.02 1.97 2kznA13 PRO 65 HG2 0.08 0.04 0.12 -0.04 2.03 2.22 2kznA13 PRO 65 HG3 0.05 -0.00 0.07 -0.04 2.03 2.11 2kznA13 PRO 65 HD2 0.19 0.29 0.28 -0.04 3.68 4.40 2kznA13 PRO 65 HD3 -0.01 0.09 0.23 -0.04 3.65 3.93 2kznA13 SER 66 H -0.24 0.04 0.25 -0.55 8.46 7.96 2kznA13 SER 66 HA -0.31 0.25 0.98 -0.75 4.49 4.65 2kznA13 SER 66 HB2 -0.05 -0.05 0.13 -0.04 3.95 3.95 2kznA13 SER 66 HB3 0.06 -0.03 0.20 -0.04 3.93 4.12 2kznA13 PHE 67 H 0.02 0.16 0.23 -0.55 8.34 8.21 2kznA13 PHE 67 HA -0.18 0.18 0.77 -0.75 4.62 4.64 2kznA13 PHE 67 HB2 -0.66 -0.01 -0.06 -0.04 3.15 2.38 2kznA13 PHE 67 HB3 -1.20 -0.06 -0.06 -0.04 3.06 1.70 2kznA13 PHE 67 HD2 0.04 -0.00 -0.10 -0.04 7.28 7.18 2kznA13 PHE 67 HE2 -0.15 0.02 -0.13 -0.04 7.38 7.08 2kznA13 PHE 67 HZ -0.80 -0.01 -0.13 -0.04 7.32 6.34 2kznA13 THR 68 H -0.23 0.18 0.11 -0.55 8.28 7.79 2kznA13 THR 68 HA -0.01 0.04 0.13 -0.75 4.39 3.79 2kznA13 THR 68 HB 0.04 0.02 -0.01 -0.04 4.32 4.34 2kznA13 THR 68 HG23 0.07 0.02 0.04 -0.04 1.22 1.31 2kznA13 LYS 69 H -0.58 0.01 -0.32 -0.55 8.42 6.98 2kznA13 LYS 69 HA -0.16 0.08 0.36 -0.75 4.32 3.85 2kznA13 LYS 69 HB2 0.01 0.15 0.10 -0.04 1.87 2.09 2kznA13 LYS 69 HB3 0.06 -0.07 0.04 -0.04 1.79 1.77 2kznA13 LYS 69 HG2 0.03 0.09 -0.15 -0.04 1.46 1.39 2kznA13 LYS 69 HG3 0.02 -0.01 0.08 -0.04 1.46 1.50 2kznA13 LYS 69 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 2kznA13 LYS 69 HD3 0.04 0.02 0.03 -0.04 1.68 1.72 2kznA13 LYS 69 HE2 0.10 -0.02 -0.01 -0.04 2.99 3.03 2kznA13 LYS 69 HE3 0.10 -0.04 -0.03 -0.04 2.99 2.98 2kznA13 PRO 70 HA -0.02 0.06 0.71 -0.51 4.44 4.68 2kznA13 PRO 70 HB2 -0.17 -0.01 -0.10 -0.04 2.28 1.95 2kznA13 PRO 70 HB3 -0.15 0.14 0.05 -0.04 2.02 2.01 2kznA13 PRO 70 HG2 -1.21 0.03 -0.03 -0.04 2.03 0.78 2kznA13 PRO 70 HG3 -0.49 0.01 -0.02 -0.04 2.03 1.49 2kznA13 PRO 70 HD2 -0.76 0.09 0.09 -0.04 3.68 3.05 2kznA13 PRO 70 HD3 -0.71 0.15 -0.14 -0.04 3.65 2.90 2kznA13 ILE 71 H 0.10 0.51 0.22 -0.55 8.25 8.53 2kznA13 ILE 71 HA 0.07 0.02 0.46 -0.75 4.18 3.97 2kznA13 ILE 71 HB 0.02 0.11 0.20 -0.04 1.89 2.18 2kznA13 ILE 71 HG12 0.09 0.02 -0.01 -0.04 1.49 1.54 2kznA13 ILE 71 HG13 0.12 0.01 -0.14 -0.04 1.21 1.16 2kznA13 ILE 71 HG23 0.03 -0.08 -0.01 -0.04 0.93 0.83 2kznA13 ILE 71 HD13 0.03 -0.01 -0.25 -0.04 0.88 0.60 2kznA13 GLU 72 H 0.04 0.16 0.24 -0.55 8.60 8.49 2kznA13 GLU 72 HA 0.04 0.16 0.20 -0.75 4.29 3.93 2kznA13 GLU 72 HB2 0.03 0.02 0.11 -0.04 2.09 2.20 2kznA13 GLU 72 HB3 0.04 0.07 0.12 -0.04 1.99 2.18 2kznA13 GLU 72 HG2 0.03 -0.09 0.11 -0.04 2.34 2.35 2kznA13 GLU 72 HG3 0.02 0.02 -0.12 -0.04 2.34 2.22 2kznA13 GLU 73 H 0.02 -0.05 -0.43 -0.55 8.60 7.59 2kznA13 GLU 73 HA 0.01 0.15 0.56 -0.75 4.29 4.26 2kznA13 GLU 73 HB2 0.02 -0.01 0.04 -0.04 2.09 2.09 2kznA13 GLU 73 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 2kznA13 GLU 73 HG2 0.01 0.01 -0.12 -0.04 2.34 2.20 2kznA13 GLU 73 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2kznA13 GLU 74 H 0.01 0.11 -0.13 -0.55 8.60 8.05 2kznA13 GLU 74 HA 0.00 0.09 0.55 -0.75 4.29 4.18 2kznA13 GLU 74 HB2 -0.01 0.14 0.03 -0.04 2.09 2.21 2kznA13 GLU 74 HB3 -0.02 -0.13 -0.05 -0.04 1.99 1.75 2kznA13 GLU 74 HG2 0.00 -0.09 0.01 -0.04 2.34 2.21 2kznA13 GLU 74 HG3 -0.02 0.10 0.03 -0.04 2.34 2.42 2kznA13 VAL 75 H 0.02 0.32 -0.07 -0.55 8.24 7.95 2kznA13 VAL 75 HA 0.04 0.04 0.62 -0.75 4.13 4.07 2kznA13 VAL 75 HB 0.04 0.08 -0.16 -0.04 2.12 2.04 2kznA13 VAL 75 HG13 0.14 -0.02 -0.30 -0.04 0.97 0.75 2kznA13 VAL 75 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 2kznA13 GLU 76 H 0.04 0.14 -0.03 -0.55 8.60 8.21 2kznA13 GLU 76 HA 0.03 0.15 0.80 -0.75 4.29 4.51 2kznA13 GLU 76 HB2 0.01 0.02 -0.18 -0.04 2.09 1.90 2kznA13 GLU 76 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 2kznA13 GLU 76 HG2 -0.00 0.19 -0.16 -0.04 2.34 2.33 2kznA13 GLU 76 HG3 0.01 -0.04 0.06 -0.04 2.34 2.32 2kznA13 GLU 77 H 0.02 0.12 0.10 -0.55 8.60 8.30 2kznA13 GLU 77 HA 0.00 0.16 0.53 -0.75 4.29 4.23 2kznA13 GLU 77 HB2 -0.02 -0.05 -0.09 -0.04 2.09 1.89 2kznA13 GLU 77 HB3 0.03 -0.00 -0.09 -0.04 1.99 1.88 2kznA13 GLU 77 HG2 0.02 0.00 0.09 -0.04 2.34 2.40 2kznA13 GLU 77 HG3 -0.01 -0.00 -0.09 -0.04 2.34 2.21 2kznA13 LYS 78 H -0.04 0.25 0.11 -0.55 8.42 8.19 2kznA13 LYS 78 HA -0.03 0.03 0.69 -0.75 4.32 4.26 2kznA13 LYS 78 HB2 -0.03 0.10 -0.18 -0.04 1.87 1.72 2kznA13 LYS 78 HB3 -0.06 -0.02 0.14 -0.04 1.79 1.81 2kznA13 LYS 78 HG2 -0.03 -0.00 0.08 -0.04 1.46 1.47 2kznA13 LYS 78 HG3 -0.03 -0.01 -0.03 -0.04 1.46 1.35 2kznA13 LYS 78 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.54 2kznA13 LYS 78 HD3 -0.05 0.02 -0.10 -0.04 1.68 1.51 2kznA13 LYS 78 HE2 -0.04 0.02 0.03 -0.04 2.99 2.96 2kznA13 LYS 78 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 2kznA13 LEU 79 H -0.04 0.12 0.11 -0.55 8.37 8.00 2kznA13 LEU 79 HA -0.06 -0.01 0.44 -0.75 4.35 3.97 2kznA13 LEU 79 HB2 -0.05 -0.02 0.09 -0.04 1.64 1.62 2kznA13 LEU 79 HB3 -0.05 -0.00 0.09 -0.04 1.64 1.64 2kznA13 LEU 79 HG -0.07 0.02 -0.19 -0.04 1.64 1.36 2kznA13 LEU 79 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.76 2kznA13 LEU 79 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 2kznA13 ASP 80 H -0.06 0.44 0.32 -0.55 8.40 8.55 2kznA13 ASP 80 HA -0.07 0.03 0.76 -0.75 4.63 4.59 2kznA13 ASP 80 HB2 -0.08 0.09 -0.11 -0.04 2.71 2.57 2kznA13 ASP 80 HB3 -0.08 0.14 0.09 -0.04 2.70 2.81 2kznA13 THR 81 H -0.06 0.14 0.16 -0.55 8.28 7.98 2kznA13 THR 81 HA -0.03 0.00 0.31 -0.75 4.39 3.92 2kznA13 THR 81 HB 0.01 0.12 -0.01 -0.04 4.32 4.40 2kznA13 THR 81 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 2kznA13 SER 82 H -0.17 0.01 -0.14 -0.55 8.46 7.62 2kznA13 SER 82 HA -0.09 0.18 0.09 -0.75 4.49 3.91 2kznA13 SER 82 HB2 -0.16 0.01 0.02 -0.04 3.95 3.77 2kznA13 SER 82 HB3 -0.15 -0.02 -0.08 -0.04 3.93 3.65 2kznA13 HIS 83 H -0.18 -0.00 -0.39 -0.55 8.41 7.29 2kznA13 HIS 83 HA -0.00 0.07 0.65 -0.75 4.63 4.59 2kznA13 HIS 83 HB2 0.00 0.01 0.10 -0.04 3.26 3.33 2kznA13 HIS 83 HB3 0.00 0.03 0.03 -0.04 3.20 3.21 2kznA13 HIS 83 HD2 -0.00 0.05 -0.07 -0.04 6.97 6.90 2kznA13 HIS 83 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 2kznA13 GLY 84 H 0.07 0.19 0.21 -0.55 8.43 8.35 2kznA13 GLY 84 HA2 0.04 -0.02 0.33 -0.51 4.01 3.85 2kznA13 GLY 84 HA3 0.05 0.05 0.37 -0.51 4.01 3.97 2kznA13 MET 85 H 0.03 0.23 -0.60 -0.55 8.47 7.58 2kznA13 MET 85 HA 0.05 0.03 0.63 -0.75 4.52 4.47 2kznA13 MET 85 HB2 0.05 0.01 -0.24 -0.04 2.15 1.93 2kznA13 MET 85 HB3 0.03 0.28 -0.06 -0.04 2.03 2.24 2kznA13 MET 85 HG2 0.06 -0.05 -0.08 -0.04 2.63 2.52 2kznA13 MET 85 HG3 0.10 -0.00 -0.24 -0.04 2.56 2.38 2kznA13 MET 85 HE3 0.28 0.03 0.10 -0.04 2.10 2.47 2kznA13 ILE 86 H 0.04 0.18 0.10 -0.55 8.25 8.02 2kznA13 ILE 86 HA -0.04 0.14 0.69 -0.75 4.18 4.22 2kznA13 ILE 86 HB -0.17 -0.02 0.14 -0.04 1.89 1.80 2kznA13 ILE 86 HG12 -0.04 -0.05 -0.28 -0.04 1.49 1.08 2kznA13 ILE 86 HG13 -0.08 -0.01 -0.04 -0.04 1.21 1.05 2kznA13 ILE 86 HG23 -0.14 -0.02 -0.10 -0.04 0.93 0.64 2kznA13 ILE 86 HD13 -0.05 0.06 0.01 -0.04 0.88 0.86 2kznA13 ARG 87 H -0.03 0.27 -0.00 -0.55 8.46 8.15 2kznA13 ARG 87 HA 0.09 0.09 0.68 -0.75 4.34 4.44 2kznA13 ARG 87 HB2 0.03 0.05 0.02 -0.04 1.90 1.96 2kznA13 ARG 87 HB3 0.09 0.02 0.00 -0.04 1.80 1.87 2kznA13 ARG 87 HG2 0.31 0.03 0.03 -0.04 1.67 2.00 2kznA13 ARG 87 HG3 0.15 -0.06 -0.47 -0.04 1.67 1.25 2kznA13 ARG 87 HD2 0.05 -0.04 -0.10 -0.04 3.22 3.10 2kznA13 ARG 87 HD3 0.07 0.01 -0.05 -0.04 3.22 3.21 2kznA13 THR 88 H -0.05 0.29 0.17 -0.55 8.28 8.15 2kznA13 THR 88 HA -0.07 0.20 0.91 -0.75 4.39 4.67 2kznA13 THR 88 HB -0.07 -0.05 -0.08 -0.04 4.32 4.09 2kznA13 THR 88 HG23 -0.10 -0.00 -0.08 -0.04 1.22 1.00 2kznA13 GLU 89 H -0.10 0.65 0.24 -0.55 8.60 8.84 2kznA13 GLU 89 HA -0.13 -0.05 0.99 -0.75 4.29 4.34 2kznA13 GLU 89 HB2 -0.18 0.03 0.12 -0.04 2.09 2.02 2kznA13 GLU 89 HB3 -0.28 0.21 0.06 -0.04 1.99 1.94 2kznA13 GLU 89 HG2 -0.89 -0.03 -0.06 -0.04 2.34 1.31 2kznA13 GLU 89 HG3 -0.28 -0.02 -0.17 -0.04 2.34 1.84 2kznA13 VAL 90 H -0.01 0.31 0.03 -0.55 8.24 8.02 2kznA13 VAL 90 HA 0.02 0.27 0.85 -0.75 4.13 4.52 2kznA13 VAL 90 HB 0.12 -0.06 -0.12 -0.04 2.12 2.02 2kznA13 VAL 90 HG13 0.14 -0.02 -0.32 -0.04 0.97 0.74 2kznA13 VAL 90 HG23 0.16 -0.03 -0.23 -0.04 0.95 0.80 2kznA13 ARG 91 H 0.01 0.79 0.35 -0.55 8.46 9.05 2kznA13 ARG 91 HA 0.00 0.10 0.64 -0.75 4.34 4.32 2kznA13 ARG 91 HB2 -0.04 0.00 0.21 -0.04 1.90 2.03 2kznA13 ARG 91 HB3 -0.03 0.18 -0.10 -0.04 1.80 1.81 2kznA13 ARG 91 HG2 -0.03 0.00 -0.03 -0.04 1.67 1.57 2kznA13 ARG 91 HG3 -0.04 -0.04 -0.13 -0.04 1.67 1.42 2kznA13 ARG 91 HD2 -0.08 -0.02 -0.30 -0.04 3.22 2.78 2kznA13 ARG 91 HD3 -0.06 -0.05 -0.06 -0.04 3.22 3.01 2kznA13 SER 92 H -0.01 0.33 -0.06 -0.55 8.46 8.18 2kznA13 SER 92 HA -0.01 0.26 0.41 -0.75 4.49 4.39 2kznA13 SER 92 HB2 -0.00 0.16 0.06 -0.04 3.95 4.13 2kznA13 SER 92 HB3 -0.01 -0.10 0.03 -0.04 3.93 3.81 2kznA13 ARG 93 H -0.02 0.08 0.04 -0.55 8.46 8.01 2kznA13 ARG 93 HA -0.04 0.23 0.32 -0.75 4.34 4.10 2kznA13 ARG 93 HB2 -0.02 -0.07 0.14 -0.04 1.90 1.92 2kznA13 ARG 93 HB3 -0.02 0.06 -0.02 -0.04 1.80 1.77 2kznA13 ARG 93 HG2 -0.02 -0.02 -0.05 -0.04 1.67 1.54 2kznA13 ARG 93 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.62 2kznA13 ARG 93 HD2 -0.02 0.05 -0.20 -0.04 3.22 3.01 2kznA13 ARG 93 HD3 -0.02 0.03 -0.08 -0.04 3.22 3.11 2kznA13 THR 94 H -0.02 0.01 0.04 -0.55 8.28 7.76 2kznA13 THR 94 HA -0.03 0.15 0.02 -0.75 4.39 3.78 2kznA13 THR 94 HB -0.01 -0.11 0.18 -0.04 4.32 4.34 2kznA13 THR 94 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.15 2kznA13 ALA 95 H -0.02 -0.04 0.08 -0.55 8.40 7.88 2kznA13 ALA 95 HA 0.02 0.28 0.79 -0.75 4.34 4.68 2kznA13 ALA 95 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 2kznA13 ASP 96 H -0.04 -0.08 -0.17 -0.55 8.40 7.57 2kznA13 ASP 96 HA 0.02 0.11 0.10 -0.75 4.63 4.11 2kznA13 ASP 96 HB2 -0.00 0.03 0.08 -0.04 2.71 2.78 2kznA13 ASP 96 HB3 0.01 0.07 0.00 -0.04 2.70 2.74 2kznA13 SER 97 H -0.18 0.11 -0.70 -0.55 8.46 7.14 2kznA13 SER 97 HA -0.07 0.15 0.67 -0.75 4.49 4.48 2kznA13 SER 97 HB2 -0.12 0.00 0.04 -0.04 3.95 3.83 2kznA13 SER 97 HB3 -0.12 0.19 0.08 -0.04 3.93 4.03 2kznA13 HIS 98 H -0.15 0.10 -0.28 -0.55 8.41 7.54 2kznA13 HIS 98 HA 0.06 0.16 0.32 -0.75 4.63 4.43 2kznA13 HIS 98 HB2 0.06 -0.02 0.03 -0.04 3.26 3.29 2kznA13 HIS 98 HB3 0.07 -0.04 0.05 -0.04 3.20 3.23 2kznA13 HIS 98 HD2 0.20 0.09 -0.10 -0.04 6.97 7.11 2kznA13 HIS 98 HE1 0.01 0.00 0.06 -0.04 7.75 7.77 2kznA13 LEU 99 H 0.06 0.16 -0.47 -0.55 8.37 7.58 2kznA13 LEU 99 HA 0.12 -0.08 0.40 -0.75 4.35 4.04 2kznA13 LEU 99 HB2 0.08 0.44 0.01 -0.04 1.64 2.13 2kznA13 LEU 99 HB3 0.12 -0.07 -0.08 -0.04 1.64 1.57 2kznA13 LEU 99 HG 0.04 0.25 0.07 -0.04 1.64 1.96 2kznA13 LEU 99 HD13 0.05 0.00 -0.13 -0.04 0.93 0.81 2kznA13 LEU 99 HD23 0.05 -0.04 -0.05 -0.04 0.89 0.80 2kznA13 GLY 100 H 0.08 0.61 0.15 -0.55 8.43 8.73 2kznA13 GLY 100 HA2 0.09 0.02 0.31 -0.51 4.01 3.92 2kznA13 GLY 100 HA3 0.09 0.20 0.72 -0.51 4.01 4.51 2kznA13 HIS 101 H 0.08 0.54 0.35 -0.55 8.41 8.83 2kznA13 HIS 101 HA -0.04 0.01 0.95 -0.75 4.63 4.80 2kznA13 HIS 101 HB2 -0.14 0.02 0.11 -0.04 3.26 3.21 2kznA13 HIS 101 HB3 -0.06 0.02 0.07 -0.04 3.20 3.19 2kznA13 HIS 101 HD2 -0.09 -0.10 -0.33 -0.04 6.97 6.41 2kznA13 HIS 101 HE1 -0.07 -0.01 -0.05 -0.04 7.75 7.57 2kznA13 VAL 102 H -0.00 0.62 0.42 -0.55 8.24 8.73 2kznA13 VAL 102 HA -0.06 0.45 0.71 -0.75 4.13 4.47 2kznA13 VAL 102 HB -0.44 -0.17 -0.15 -0.04 2.12 1.33 2kznA13 VAL 102 HG13 -0.39 -0.03 -0.32 -0.04 0.97 0.19 2kznA13 VAL 102 HG23 -0.18 0.00 -0.23 -0.04 0.95 0.50 2kznA13 PHE 103 H 0.03 0.26 0.33 -0.55 8.34 8.40 2kznA13 PHE 103 HA -0.06 0.15 0.76 -0.75 4.62 4.72 2kznA13 PHE 103 HB2 -0.03 0.09 -0.08 -0.04 3.15 3.09 2kznA13 PHE 103 HB3 -0.03 -0.02 0.05 -0.04 3.06 3.02 2kznA13 PHE 103 HD2 -0.02 -0.03 -0.06 -0.04 7.28 7.13 2kznA13 PHE 103 HE2 -0.01 0.06 0.00 -0.04 7.38 7.39 2kznA13 PHE 103 HZ -0.01 -0.01 0.03 -0.04 7.32 7.29 2kznA13 ASN 104 H -0.91 0.21 0.09 -0.55 8.53 7.38 2kznA13 ASN 104 HA -0.11 0.41 0.57 -0.75 4.76 4.87 2kznA13 ASN 104 HB2 -0.38 -0.04 0.17 -0.04 2.88 2.59 2kznA13 ASN 104 HB3 -0.15 0.08 0.18 -0.04 2.79 2.86 2kznA13 ASN 104 HD21 -0.09 -0.08 -0.27 -0.04 7.03 6.54 2kznA13 ASN 104 HD22 -0.08 0.21 -0.22 -0.04 7.74 7.60 2kznA13 ASP 105 H 0.13 0.35 -0.14 -0.55 8.40 8.19 2kznA13 ASP 105 HA 0.11 0.17 0.74 -0.75 4.63 4.90 2kznA13 ASP 105 HB2 0.45 -0.04 -0.12 -0.04 2.71 2.97 2kznA13 ASP 105 HB3 0.21 -0.00 -0.05 -0.04 2.70 2.81 2kznA13 GLY 106 H 0.05 0.09 0.04 -0.55 8.43 8.07 2kznA13 GLY 106 HA2 0.05 0.17 0.68 -0.51 4.01 4.39 2kznA13 GLY 106 HA3 0.05 -0.05 0.15 -0.51 4.01 3.65 2kznA13 PRO 107 HA 0.04 0.06 0.48 -0.51 4.44 4.51 2kznA13 PRO 107 HB2 0.03 -0.01 -0.16 -0.04 2.28 2.10 2kznA13 PRO 107 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 2kznA13 PRO 107 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 2kznA13 PRO 107 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 2kznA13 PRO 107 HD2 0.04 0.04 0.15 -0.04 3.68 3.87 2kznA13 PRO 107 HD3 0.04 0.11 0.18 -0.04 3.65 3.94 2kznA13 GLY 108 H 0.06 0.19 0.23 -0.55 8.43 8.36 2kznA13 GLY 108 HA2 0.20 0.32 0.71 -0.51 4.01 4.73 2kznA13 GLY 108 HA3 0.20 -0.25 0.14 -0.51 4.01 3.59 2kznA13 PRO 109 HA 0.04 0.15 0.55 -0.51 4.44 4.67 2kznA13 PRO 109 HB2 0.05 0.02 0.06 -0.04 2.28 2.37 2kznA13 PRO 109 HB3 0.04 0.06 0.21 -0.04 2.02 2.29 2kznA13 PRO 109 HG2 0.13 -0.01 0.06 -0.04 2.03 2.17 2kznA13 PRO 109 HG3 0.07 0.06 0.11 -0.04 2.03 2.24 2kznA13 PRO 109 HD2 0.36 0.00 0.20 -0.04 3.68 4.21 2kznA13 PRO 109 HD3 0.07 0.23 0.12 -0.04 3.65 4.02 2kznA13 ASN 110 H 0.09 0.04 -0.13 -0.55 8.53 7.98 2kznA13 ASN 110 HA 0.01 0.21 0.71 -0.75 4.76 4.95 2kznA13 ASN 110 HB2 0.02 0.01 -0.03 -0.04 2.88 2.84 2kznA13 ASN 110 HB3 0.01 -0.05 -0.07 -0.04 2.79 2.63 2kznA13 ASN 110 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.95 2kznA13 ASN 110 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2kznA13 GLY 111 H 0.04 0.10 -0.58 -0.55 8.43 7.45 2kznA13 GLY 111 HA2 0.02 0.12 0.28 -0.51 4.01 3.92 2kznA13 GLY 111 HA3 -0.01 0.14 0.71 -0.51 4.01 4.33 2kznA13 LEU 112 H 0.05 -0.13 -0.10 -0.55 8.37 7.64 2kznA13 LEU 112 HA -0.11 0.14 0.21 -0.75 4.35 3.83 2kznA13 LEU 112 HB2 -0.21 -0.03 -0.10 -0.04 1.64 1.26 2kznA13 LEU 112 HB3 -0.49 -0.01 -0.21 -0.04 1.64 0.88 2kznA13 LEU 112 HG -0.06 -0.09 -0.31 -0.04 1.64 1.14 2kznA13 LEU 112 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.66 2kznA13 LEU 112 HD23 -0.15 0.03 -0.34 -0.04 0.89 0.39 2kznA13 ARG 113 H -0.11 0.12 0.20 -0.55 8.46 8.12 2kznA13 ARG 113 HA 0.05 0.20 0.80 -0.75 4.34 4.63 2kznA13 ARG 113 HB2 0.07 -0.06 0.09 -0.04 1.90 1.96 2kznA13 ARG 113 HB3 0.08 -0.14 0.30 -0.04 1.80 2.01 2kznA13 ARG 113 HG2 0.07 0.07 -0.34 -0.04 1.67 1.42 2kznA13 ARG 113 HG3 0.06 0.00 -0.04 -0.04 1.67 1.66 2kznA13 ARG 113 HD2 0.07 -0.06 -0.02 -0.04 3.22 3.17 2kznA13 ARG 113 HD3 0.10 0.15 -0.02 -0.04 3.22 3.41 2kznA13 TYR 114 H 0.23 0.22 0.10 -0.55 8.29 8.29 2kznA13 TYR 114 HA 0.10 0.12 0.46 -0.75 4.56 4.48 2kznA13 TYR 114 HB2 0.13 -0.18 0.32 -0.04 3.06 3.30 2kznA13 TYR 114 HB3 0.31 0.06 0.02 -0.04 2.98 3.32 2kznA13 TYR 114 HD2 0.10 0.11 -0.02 -0.04 7.15 7.30 2kznA13 TYR 114 HE2 0.04 -0.02 -0.06 -0.04 6.85 6.76 2kznA13 CYS 115 H 0.05 0.61 0.42 -0.55 8.50 9.04 2kznA13 CYS 115 HA 0.14 0.10 0.56 -0.75 4.58 4.63 2kznA13 CYS 115 HB2 -0.01 -0.00 0.03 -0.04 2.97 2.95 2kznA13 CYS 115 HB3 -0.08 -0.02 0.20 -0.04 2.97 3.03 2kznA13 ILE 116 H 0.20 0.42 -0.07 -0.55 8.25 8.24 2kznA13 ILE 116 HA 0.12 0.24 0.88 -0.75 4.18 4.66 2kznA13 ILE 116 HB 0.35 0.02 0.01 -0.04 1.89 2.23 2kznA13 ILE 116 HG12 0.43 0.13 -0.42 -0.04 1.49 1.58 2kznA13 ILE 116 HG13 0.62 -0.08 -0.17 -0.04 1.21 1.55 2kznA13 ILE 116 HG23 0.35 0.03 -0.14 -0.04 0.93 1.14 2kznA13 ILE 116 HD13 0.31 -0.00 -0.43 -0.04 0.88 0.72 2kznA13 ASN 117 H 0.04 0.36 0.21 -0.55 8.53 8.60 2kznA13 ASN 117 HA 0.34 0.07 0.28 -0.75 4.76 4.69 2kznA13 ASN 117 HB2 -0.03 0.06 0.17 -0.04 2.88 3.04 2kznA13 ASN 117 HB3 0.01 -0.10 -0.01 -0.04 2.79 2.64 2kznA13 ASN 117 HD21 -0.36 -0.18 -0.25 -0.04 7.03 6.21 2kznA13 ASN 117 HD22 -0.76 0.06 -0.09 -0.04 7.74 6.91 2kznA13 SER 118 H 0.17 0.21 0.25 -0.55 8.46 8.54 2kznA13 SER 118 HA -0.09 0.12 0.24 -0.75 4.49 4.01 2kznA13 SER 118 HB2 -0.69 -0.01 0.05 -0.04 3.95 3.26 2kznA13 SER 118 HB3 -0.14 0.12 0.18 -0.04 3.93 4.05 2kznA13 ALA 119 H -0.33 0.07 -0.20 -0.55 8.40 7.39 2kznA13 ALA 119 HA -0.72 0.07 0.40 -0.75 4.34 3.34 2kznA13 ALA 119 HB3 -0.13 -0.00 -0.00 -0.04 1.41 1.24 2kznA13 ALA 120 H -0.09 0.39 -0.25 -0.55 8.40 7.90 2kznA13 ALA 120 HA 0.03 -0.01 0.48 -0.75 4.34 4.08 2kznA13 ALA 120 HB3 0.06 0.02 0.13 -0.04 1.41 1.57 2kznA13 LEU 121 H -0.01 0.40 -0.52 -0.55 8.37 7.70 2kznA13 LEU 121 HA 0.20 0.15 0.70 -0.75 4.35 4.65 2kznA13 LEU 121 HB2 0.24 0.12 -0.00 -0.04 1.64 1.96 2kznA13 LEU 121 HB3 0.44 -0.09 -0.05 -0.04 1.64 1.90 2kznA13 LEU 121 HG 0.14 0.16 -0.29 -0.04 1.64 1.61 2kznA13 LEU 121 HD13 0.28 -0.01 -0.26 -0.04 0.93 0.90 2kznA13 LEU 121 HD23 0.33 -0.00 -0.36 -0.04 0.89 0.81 2kznA13 ARG 122 H 0.26 0.46 0.17 -0.55 8.46 8.80 2kznA13 ARG 122 HA 0.33 0.08 0.68 -0.75 4.34 4.67 2kznA13 ARG 122 HB2 0.12 0.06 -0.21 -0.04 1.90 1.83 2kznA13 ARG 122 HB3 0.07 -0.05 -0.14 -0.04 1.80 1.63 2kznA13 ARG 122 HG2 -0.10 0.07 -0.40 -0.04 1.67 1.21 2kznA13 ARG 122 HG3 -0.07 0.01 -0.02 -0.04 1.67 1.55 2kznA13 ARG 122 HD2 -0.00 -0.00 -0.08 -0.04 3.22 3.10 2kznA13 ARG 122 HD3 -0.01 -0.04 -0.15 -0.04 3.22 2.97 2kznA13 PHE 123 H 0.54 0.18 0.12 -0.55 8.34 8.62 2kznA13 PHE 123 HA 0.16 0.16 0.81 -0.75 4.62 4.99 2kznA13 PHE 123 HB2 0.11 0.01 0.04 -0.04 3.15 3.26 2kznA13 PHE 123 HB3 0.18 0.14 0.18 -0.04 3.06 3.52 2kznA13 PHE 123 HD2 0.12 -0.02 -0.01 -0.04 7.28 7.33 2kznA13 PHE 123 HE2 -0.03 -0.09 0.06 -0.04 7.38 7.28 2kznA13 PHE 123 HZ -0.33 -0.04 0.03 -0.04 7.32 6.94 2kznA13 VAL 124 H 0.09 0.57 0.10 -0.55 8.24 8.44 2kznA13 VAL 124 HA -0.16 0.20 0.69 -0.75 4.13 4.11 2kznA13 VAL 124 HB -0.02 -0.13 0.03 -0.04 2.12 1.95 2kznA13 VAL 124 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.73 2kznA13 VAL 124 HG23 -0.05 0.06 -0.33 -0.04 0.95 0.58 2kznA13 PRO 125 HA 0.02 0.36 0.29 -0.51 4.44 4.60 2kznA13 PRO 125 HB2 0.06 -0.12 0.05 -0.04 2.28 2.23 2kznA13 PRO 125 HB3 0.11 0.06 0.05 -0.04 2.02 2.20 2kznA13 PRO 125 HG2 0.06 -0.11 0.07 -0.04 2.03 2.01 2kznA13 PRO 125 HG3 0.12 0.12 0.03 -0.04 2.03 2.26 2kznA13 PRO 125 HD2 -0.08 0.15 0.14 -0.04 3.68 3.86 2kznA13 PRO 125 HD3 0.15 0.20 -0.08 -0.04 3.65 3.88 2kznA13 LYS 126 H -0.06 0.65 0.34 -0.55 8.42 8.80 2kznA13 LYS 126 HA -0.05 0.01 0.37 -0.75 4.32 3.90 2kznA13 LYS 126 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2kznA13 LYS 126 HB3 -0.22 0.03 0.10 -0.04 1.79 1.66 2kznA13 LYS 126 HG2 0.04 -0.01 -0.10 -0.04 1.46 1.34 2kznA13 LYS 126 HG3 0.02 0.05 -0.02 -0.04 1.46 1.47 2kznA13 LYS 126 HD2 -0.09 -0.00 -0.04 -0.04 1.69 1.51 2kznA13 LYS 126 HD3 -0.02 -0.06 0.17 -0.04 1.68 1.72 2kznA13 LYS 126 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 2kznA13 LYS 126 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.98 2kznA13 HIS 127 H 0.10 0.11 -0.32 -0.55 8.41 7.75 2kznA13 HIS 127 HA 0.01 0.16 0.60 -0.75 4.63 4.64 2kznA13 HIS 127 HB2 -0.00 0.02 0.06 -0.04 3.26 3.30 2kznA13 HIS 127 HB3 0.00 0.02 0.01 -0.04 3.20 3.19 2kznA13 HIS 127 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 2kznA13 HIS 127 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.72 2kznA13 LYS 128 H 0.07 0.27 -0.20 -0.55 8.42 8.00 2kznA13 LYS 128 HA 0.01 0.14 0.64 -0.75 4.32 4.36 2kznA13 LYS 128 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 2kznA13 LYS 128 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.75 2kznA13 LYS 128 HG2 0.07 -0.06 -0.04 -0.04 1.46 1.39 2kznA13 LYS 128 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 2kznA13 LYS 128 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2kznA13 LYS 128 HD3 0.03 -0.01 0.05 -0.04 1.68 1.70 2kznA13 LYS 128 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.96 2kznA13 LYS 128 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2kznA13 LEU 129 H 0.01 0.31 -0.17 -0.55 8.37 7.97 2kznA13 LEU 129 HA 0.02 0.11 0.41 -0.75 4.35 4.14 2kznA13 LEU 129 HB2 0.04 0.11 0.11 -0.04 1.64 1.85 2kznA13 LEU 129 HB3 0.09 -0.15 -0.01 -0.04 1.64 1.53 2kznA13 LEU 129 HG -0.02 0.28 -0.36 -0.04 1.64 1.49 2kznA13 LEU 129 HD13 -0.10 -0.06 -0.03 -0.04 0.93 0.70 2kznA13 LEU 129 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2kznA13 LYS 130 H 0.01 0.31 -0.32 -0.55 8.42 7.86 2kznA13 LYS 130 HA 0.17 0.02 0.42 -0.75 4.32 4.17 2kznA13 LYS 130 HB2 -0.03 0.05 0.12 -0.04 1.87 1.98 2kznA13 LYS 130 HB3 -0.10 0.13 0.08 -0.04 1.79 1.86 2kznA13 LYS 130 HG2 -0.03 0.03 -0.21 -0.04 1.46 1.21 2kznA13 LYS 130 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 2kznA13 LYS 130 HD2 -0.14 0.02 0.01 -0.04 1.69 1.54 2kznA13 LYS 130 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.54 2kznA13 LYS 130 HE2 -0.07 0.01 0.03 -0.04 2.99 2.91 2kznA13 LYS 130 HE3 -0.07 0.00 0.00 -0.04 2.99 2.88 2kznA13 GLU 131 H -0.02 0.16 -0.41 -0.55 8.60 7.78 2kznA13 GLU 131 HA 0.00 0.08 0.36 -0.75 4.29 3.98 2kznA13 GLU 131 HB2 -0.04 0.01 0.11 -0.04 2.09 2.12 2kznA13 GLU 131 HB3 -0.01 0.19 0.12 -0.04 1.99 2.24 2kznA13 GLU 131 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.22 2kznA13 GLU 131 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2kznA13 GLU 132 H 0.02 0.15 -0.43 -0.55 8.60 7.79 2kznA13 GLU 132 HA -0.01 0.09 0.37 -0.75 4.29 4.00 2kznA13 GLU 132 HB2 -0.00 0.18 0.12 -0.04 2.09 2.35 2kznA13 GLU 132 HB3 0.02 -0.06 0.14 -0.04 1.99 2.05 2kznA13 GLU 132 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 2kznA13 GLU 132 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2kznA13 GLY 133 H 0.05 0.31 -0.68 -0.55 8.43 7.56 2kznA13 GLY 133 HA2 -0.05 0.09 0.29 -0.51 4.01 3.83 2kznA13 GLY 133 HA3 -0.10 0.15 0.81 -0.51 4.01 4.37 2kznA13 TYR 134 H 0.08 0.54 0.03 -0.55 8.29 8.39 2kznA13 TYR 134 HA 0.05 -0.05 0.17 -0.75 4.56 3.98 2kznA13 TYR 134 HB2 0.06 -0.09 0.05 -0.04 3.06 3.05 2kznA13 TYR 134 HB3 0.02 0.01 -0.01 -0.04 2.98 2.96 2kznA13 TYR 134 HD2 0.04 -0.03 -0.22 -0.04 7.15 6.89 2kznA13 TYR 134 HE2 0.03 0.00 -0.07 -0.04 6.85 6.77 2kznA13 GLU 135 H -0.20 0.43 -0.75 -0.55 8.60 7.53 2kznA13 GLU 135 HA -0.00 0.05 0.37 -0.75 4.29 3.96 2kznA13 GLU 135 HB2 -0.29 0.13 0.10 -0.04 2.09 1.99 2kznA13 GLU 135 HB3 -0.12 0.02 -0.00 -0.04 1.99 1.85 2kznA13 GLU 135 HG2 -0.06 -0.02 -0.03 -0.04 2.34 2.18 2kznA13 GLU 135 HG3 -0.36 0.00 0.05 -0.04 2.34 1.99 2kznA13 SER 136 H 0.04 0.02 -0.55 -0.55 8.46 7.43 2kznA13 SER 136 HA 0.04 0.16 0.14 -0.75 4.49 4.08 2kznA13 SER 136 HB2 0.03 0.05 -0.07 -0.04 3.95 3.92 2kznA13 SER 136 HB3 0.01 0.11 -0.02 -0.04 3.93 4.00 2kznA13 TYR 137 H 0.19 -0.01 -0.12 -0.55 8.29 7.80 2kznA13 TYR 137 HA 0.05 0.22 0.80 -0.75 4.56 4.86 2kznA13 TYR 137 HB2 -0.02 0.02 -0.09 -0.04 3.06 2.93 2kznA13 TYR 137 HB3 0.03 -0.05 0.06 -0.04 2.98 2.98 2kznA13 TYR 137 HD2 -0.09 0.01 -0.08 -0.04 7.15 6.95 2kznA13 TYR 137 HE2 -0.40 0.01 -0.01 -0.04 6.85 6.41 2kznA13 LEU 138 H 0.25 0.12 0.06 -0.55 8.37 8.26 2kznA13 LEU 138 HA 0.09 0.05 -0.01 -0.75 4.35 3.73 2kznA13 LEU 138 HB2 0.33 0.19 0.13 -0.04 1.64 2.25 2kznA13 LEU 138 HB3 0.16 0.04 0.04 -0.04 1.64 1.84 2kznA13 LEU 138 HG 0.33 0.01 0.01 -0.04 1.64 1.94 2kznA13 LEU 138 HD13 0.28 -0.08 0.04 -0.04 0.93 1.13 2kznA13 LEU 138 HD23 0.10 0.03 0.01 -0.04 0.89 0.99 2kznA13 HIS 139 H 0.23 0.14 -0.20 -0.55 8.41 8.03 2kznA13 HIS 139 HA 0.07 0.16 0.76 -0.75 4.63 4.87 2kznA13 HIS 139 HB2 0.08 -0.03 0.01 -0.04 3.26 3.28 2kznA13 HIS 139 HB3 0.02 0.15 0.15 -0.04 3.20 3.48 2kznA13 HIS 139 HD2 0.07 -0.01 0.00 -0.04 6.97 6.99 2kznA13 HIS 139 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 2kznA13 LEU 140 H 0.12 0.17 -0.26 -0.55 8.37 7.86 2kznA13 LEU 140 HA 0.01 0.06 0.33 -0.75 4.35 4.00 2kznA13 LEU 140 HB2 0.06 0.03 0.03 -0.04 1.64 1.72 2kznA13 LEU 140 HB3 0.05 -0.04 -0.01 -0.04 1.64 1.59 2kznA13 LEU 140 HG 0.09 0.30 0.13 -0.04 1.64 2.12 2kznA13 LEU 140 HD13 0.05 0.04 0.07 -0.04 0.93 1.04 2kznA13 LEU 140 HD23 0.10 -0.03 -0.01 -0.04 0.89 0.91 2kznA13 PHE 141 H -0.02 0.46 -0.11 -0.55 8.34 8.11 2kznA13 PHE 141 HA -0.16 0.08 0.38 -0.75 4.62 4.17 2kznA13 PHE 141 HB2 -0.39 -0.08 0.08 -0.04 3.15 2.72 2kznA13 PHE 141 HB3 -0.89 0.09 -0.02 -0.04 3.06 2.20 2kznA13 PHE 141 HD2 -0.28 0.01 -0.04 -0.04 7.28 6.93 2kznA13 PHE 141 HE2 -0.00 0.00 0.01 -0.04 7.38 7.35 2kznA13 PHE 141 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 2kznA13 ASN 142 H -0.11 0.11 -0.93 -0.55 8.53 7.05 2kznA13 ASN 142 HA -0.14 -0.01 0.52 -0.75 4.76 4.38 2kznA13 ASN 142 HB2 -0.05 0.34 0.17 -0.04 2.88 3.30 2kznA13 ASN 142 HB3 -0.16 0.16 0.19 -0.04 2.79 2.94 2kznA13 ASN 142 HD21 -0.12 0.01 -0.07 -0.04 7.03 6.81 2kznA13 ASN 142 HD22 -0.05 -0.08 -0.13 -0.04 7.74 7.43 2kznA13 LYS 143 H -0.28 0.33 0.20 -0.55 8.42 8.11 2kznA13 LYS 143 HA -0.15 0.06 0.66 -0.75 4.32 4.14 2kznA13 LYS 143 HB2 -0.31 0.04 0.09 -0.04 1.87 1.64 2kznA13 LYS 143 HB3 -0.23 -0.04 0.19 -0.04 1.79 1.66 2kznA13 LYS 143 HG2 -0.09 0.15 -0.12 -0.04 1.46 1.35 2kznA13 LYS 143 HG3 -0.12 -0.03 0.05 -0.04 1.46 1.32 2kznA13 LYS 143 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 2kznA13 LYS 143 HD3 -0.16 -0.02 0.03 -0.04 1.68 1.49 2kznA13 LYS 143 HE2 -0.16 -0.00 0.04 -0.04 2.99 2.83 2kznA13 LYS 143 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.86 2kznA13 LEU 144 H -0.07 0.16 0.12 -0.55 8.37 8.03 2kznA13 LEU 144 HA -0.03 0.04 0.35 -0.75 4.35 3.96 2kznA13 LEU 144 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 2kznA13 LEU 144 HB3 0.02 0.00 -0.11 -0.04 1.64 1.51 2kznA13 LEU 144 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 2kznA13 LEU 144 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.83 2kznA13 LEU 144 HD23 -0.08 0.03 0.02 -0.04 0.89 0.82 2kznA13 GLU 145 H -0.00 0.12 0.07 -0.55 8.60 8.24 2kznA13 GLU 145 HA 0.01 0.16 0.67 -0.75 4.29 4.38 2kznA13 GLU 145 HB2 0.00 -0.04 0.19 -0.04 2.09 2.20 2kznA13 GLU 145 HB3 0.01 0.02 0.08 -0.04 1.99 2.05 2kznA13 GLU 145 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.35 2kznA13 GLU 145 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2kznA13 HIS 146 H 0.09 0.46 -0.07 -0.55 8.41 8.35 2kznA13 HIS 146 HA 0.02 0.02 0.60 -0.75 4.63 4.52 2kznA13 HIS 146 HB2 -0.02 0.00 -0.02 -0.04 3.26 3.19 2kznA13 HIS 146 HB3 -0.02 0.06 0.09 -0.04 3.20 3.28 2kznA13 HIS 146 HD2 0.00 0.00 -0.01 -0.04 6.97 6.92 2kznA13 HIS 146 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 2kznA13 HIS 147 H -0.24 0.13 0.06 -0.55 8.41 7.82 2kznA13 HIS 147 HA -0.08 0.14 0.32 -0.75 4.63 4.26 2kznA13 HIS 147 HB2 -0.11 0.04 0.05 -0.04 3.26 3.20 2kznA13 HIS 147 HB3 -0.22 -0.01 0.09 -0.04 3.20 3.02 2kznA13 HIS 147 HD2 -0.08 -0.01 0.01 -0.04 6.97 6.86 2kznA13 HIS 147 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.68