============================================================================= 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 -14.912 8.887 16.906 -99.200 -91.000 TYR 17 0.840 -0.445 14.899 -0.397 -99.200 -91.000 PHE 29 1.000 1.081 11.049 13.893 -99.200 -91.000 TYR 33 0.840 10.509 -2.954 16.632 -99.200 -91.000 TRP 34 1.040 4.949 1.648 12.353 -99.200 -91.000 TRP6 34 1.020 6.817 2.950 12.991 -99.200 -91.000 HIS 36 0.900 -0.390 -3.433 16.261 -99.200 -91.000 TYR 42 0.840 0.581 -5.084 6.175 -99.200 -91.000 PHE 52 1.000 1.478 -8.668 -1.583 -99.200 -91.000 PHE 58 1.000 9.807 -9.606 0.316 -99.200 -91.000 TRP 64 1.040 10.002 3.937 4.319 -99.200 -91.000 TRP6 64 1.020 12.193 4.801 4.278 -99.200 -91.000 PHE 67 1.000 4.207 -5.308 1.102 -99.200 -91.000 HIS 83 0.900 13.376 11.691 -9.580 -99.200 -91.000 HIS 98 0.900 -4.588 5.897 -1.015 -99.200 -91.000 HIS 101 0.900 6.553 7.535 -3.395 -99.200 -91.000 PHE 103 1.000 11.839 3.951 -5.982 -99.200 -91.000 TYR 114 0.840 2.239 -2.861 -4.044 -99.200 -91.000 PHE 123 1.000 -2.693 -3.352 12.620 -99.200 -91.000 HIS 127 0.900 -7.663 -14.447 13.450 -99.200 -91.000 TYR 134 0.840 -16.472 -14.049 2.907 -99.200 -91.000 TYR 137 0.840 -5.579 -13.169 2.634 -99.200 -91.000 HIS 139 0.900 -13.135 -14.496 -5.229 -99.200 -91.000 PHE 141 1.000 -2.785 -16.145 0.195 -99.200 -91.000 HIS 146 0.900 -12.971 -28.339 -4.114 -99.200 -91.000 HIS 147 0.900 -18.074 -24.769 -10.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kznA12 MET 1 HA -0.18 -0.08 0.18 -0.75 4.52 3.68 2kznA12 MET 1 HB2 -0.53 -0.01 -0.02 -0.04 2.15 1.55 2kznA12 MET 1 HB3 -0.34 0.01 -0.13 -0.04 2.03 1.52 2kznA12 MET 1 HG2 -0.10 -0.01 0.02 -0.04 2.63 2.50 2kznA12 MET 1 HG3 -0.09 0.01 0.02 -0.04 2.56 2.45 2kznA12 MET 1 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.05 2kznA12 ALA 2 H -0.18 0.10 0.02 -0.55 8.40 7.80 2kznA12 ALA 2 HA -0.14 0.10 0.61 -0.75 4.34 4.16 2kznA12 ALA 2 HB3 -0.07 0.00 0.10 -0.04 1.41 1.40 2kznA12 TYR 3 H -0.13 0.27 0.19 -0.55 8.29 8.07 2kznA12 TYR 3 HA -0.01 -0.01 0.50 -0.75 4.56 4.29 2kznA12 TYR 3 HB2 -0.01 -0.00 0.14 -0.04 3.06 3.14 2kznA12 TYR 3 HB3 -0.01 -0.02 0.04 -0.04 2.98 2.95 2kznA12 TYR 3 HD2 -0.01 -0.05 0.03 -0.04 7.15 7.08 2kznA12 TYR 3 HE2 -0.00 -0.02 0.00 -0.04 6.85 6.79 2kznA12 ASN 4 H 0.10 0.11 0.17 -0.55 8.53 8.36 2kznA12 ASN 4 HA 0.03 0.17 0.55 -0.75 4.76 4.76 2kznA12 ASN 4 HB2 0.04 -0.03 0.05 -0.04 2.88 2.89 2kznA12 ASN 4 HB3 0.02 -0.11 0.15 -0.04 2.79 2.81 2kznA12 ASN 4 HD21 0.01 -0.05 0.08 -0.04 7.03 7.03 2kznA12 ASN 4 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 2kznA12 LYS 5 H 0.02 0.19 0.18 -0.55 8.42 8.25 2kznA12 LYS 5 HA 0.01 0.16 0.58 -0.75 4.32 4.31 2kznA12 LYS 5 HB2 0.00 -0.08 0.19 -0.04 1.87 1.94 2kznA12 LYS 5 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 2kznA12 LYS 5 HG2 0.00 -0.07 0.11 -0.04 1.46 1.47 2kznA12 LYS 5 HG3 -0.00 0.14 0.10 -0.04 1.46 1.66 2kznA12 LYS 5 HD2 -0.01 0.10 0.09 -0.04 1.69 1.83 2kznA12 LYS 5 HD3 -0.00 -0.09 0.00 -0.04 1.68 1.55 2kznA12 LYS 5 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 2kznA12 LYS 5 HE3 -0.00 -0.07 -0.02 -0.04 2.99 2.86 2kznA12 GLU 6 H 0.01 0.16 0.02 -0.55 8.60 8.24 2kznA12 GLU 6 HA -0.00 0.07 0.35 -0.75 4.29 3.95 2kznA12 GLU 6 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.04 2kznA12 GLU 6 HB3 0.00 0.07 0.06 -0.04 1.99 2.09 2kznA12 GLU 6 HG2 0.01 -0.07 0.11 -0.04 2.34 2.34 2kznA12 GLU 6 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 2kznA12 GLU 7 H 0.02 0.16 -1.11 -0.55 8.60 7.11 2kznA12 GLU 7 HA -0.00 0.14 0.62 -0.75 4.29 4.29 2kznA12 GLU 7 HB2 0.08 -0.14 0.04 -0.04 2.09 2.03 2kznA12 GLU 7 HB3 0.04 0.14 0.03 -0.04 1.99 2.15 2kznA12 GLU 7 HG2 0.05 -0.00 0.03 -0.04 2.34 2.38 2kznA12 GLU 7 HG3 0.23 -0.01 0.01 -0.04 2.34 2.53 2kznA12 LYS 8 H -0.01 0.34 0.04 -0.55 8.42 8.24 2kznA12 LYS 8 HA -0.08 0.09 0.34 -0.75 4.32 3.92 2kznA12 LYS 8 HB2 -0.02 0.06 0.16 -0.04 1.87 2.04 2kznA12 LYS 8 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.73 2kznA12 LYS 8 HG2 -0.07 -0.03 -0.03 -0.04 1.46 1.29 2kznA12 LYS 8 HG3 0.02 0.18 0.04 -0.04 1.46 1.66 2kznA12 LYS 8 HD2 0.09 0.03 -0.03 -0.04 1.69 1.74 2kznA12 LYS 8 HD3 0.02 0.02 -0.07 -0.04 1.68 1.61 2kznA12 LYS 8 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 2kznA12 LYS 8 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2kznA12 ILE 9 H -0.02 0.56 0.04 -0.55 8.25 8.28 2kznA12 ILE 9 HA -0.03 -0.02 0.25 -0.75 4.18 3.62 2kznA12 ILE 9 HB -0.02 0.04 -0.01 -0.04 1.89 1.86 2kznA12 ILE 9 HG12 -0.01 0.16 -0.18 -0.04 1.49 1.42 2kznA12 ILE 9 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.03 2kznA12 ILE 9 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.74 2kznA12 ILE 9 HD13 -0.02 0.03 0.02 -0.04 0.88 0.87 2kznA12 LYS 10 H -0.03 0.19 -0.41 -0.55 8.42 7.62 2kznA12 LYS 10 HA -0.03 0.05 0.24 -0.75 4.32 3.83 2kznA12 LYS 10 HB2 -0.04 0.09 0.04 -0.04 1.87 1.92 2kznA12 LYS 10 HB3 -0.03 0.03 -0.01 -0.04 1.79 1.73 2kznA12 LYS 10 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 2kznA12 LYS 10 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 2kznA12 LYS 10 HD2 -0.02 -0.14 -0.09 -0.04 1.69 1.40 2kznA12 LYS 10 HD3 -0.02 0.10 -0.10 -0.04 1.68 1.61 2kznA12 LYS 10 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 2kznA12 LYS 10 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.91 2kznA12 SER 11 H -0.06 0.24 -0.15 -0.55 8.46 7.94 2kznA12 SER 11 HA -0.07 0.14 0.72 -0.75 4.49 4.53 2kznA12 SER 11 HB2 -0.10 0.03 0.15 -0.04 3.95 3.99 2kznA12 SER 11 HB3 -0.15 0.01 0.03 -0.04 3.93 3.78 2kznA12 LEU 12 H -0.07 0.55 0.12 -0.55 8.37 8.41 2kznA12 LEU 12 HA -0.09 0.05 0.35 -0.75 4.35 3.91 2kznA12 LEU 12 HB2 -0.05 0.10 0.01 -0.04 1.64 1.65 2kznA12 LEU 12 HB3 -0.04 -0.06 0.05 -0.04 1.64 1.55 2kznA12 LEU 12 HG -0.03 -0.05 -0.19 -0.04 1.64 1.33 2kznA12 LEU 12 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2kznA12 LEU 12 HD23 -0.04 -0.03 -0.20 -0.04 0.89 0.58 2kznA12 ASN 13 H -0.02 0.69 -0.04 -0.55 8.53 8.62 2kznA12 ASN 13 HA 0.04 -0.06 0.38 -0.75 4.76 4.36 2kznA12 ASN 13 HB2 -0.01 0.18 0.06 -0.04 2.88 3.06 2kznA12 ASN 13 HB3 0.01 -0.01 0.03 -0.04 2.79 2.78 2kznA12 ASN 13 HD21 0.00 -0.04 0.00 -0.04 7.03 6.95 2kznA12 ASN 13 HD22 -0.01 0.05 0.01 -0.04 7.74 7.74 2kznA12 ARG 14 H -0.00 0.26 -0.43 -0.55 8.46 7.73 2kznA12 ARG 14 HA 0.09 0.02 0.38 -0.75 4.34 4.07 2kznA12 ARG 14 HB2 0.01 0.13 0.17 -0.04 1.90 2.16 2kznA12 ARG 14 HB3 -0.02 0.18 0.14 -0.04 1.80 2.06 2kznA12 ARG 14 HG2 0.05 -0.02 0.01 -0.04 1.67 1.67 2kznA12 ARG 14 HG3 0.05 -0.04 0.09 -0.04 1.67 1.73 2kznA12 ARG 14 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 2kznA12 ARG 14 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 2kznA12 MET 15 H -0.01 0.32 -0.38 -0.55 8.47 7.86 2kznA12 MET 15 HA 0.11 0.12 0.68 -0.75 4.52 4.68 2kznA12 MET 15 HB2 -0.02 0.08 0.21 -0.04 2.15 2.38 2kznA12 MET 15 HB3 0.11 -0.05 0.08 -0.04 2.03 2.14 2kznA12 MET 15 HG2 -0.34 -0.01 -0.00 -0.04 2.63 2.23 2kznA12 MET 15 HG3 -0.22 0.31 0.05 -0.04 2.56 2.66 2kznA12 MET 15 HE3 -0.11 -0.02 0.05 -0.04 2.10 1.97 2kznA12 GLN 16 H 0.05 0.58 0.17 -0.55 8.47 8.72 2kznA12 GLN 16 HA 0.08 -0.02 0.22 -0.75 4.36 3.88 2kznA12 GLN 16 HB2 0.07 -0.06 0.08 -0.04 2.15 2.20 2kznA12 GLN 16 HB3 0.06 0.02 -0.04 -0.04 2.02 2.01 2kznA12 GLN 16 HG2 0.05 0.06 -0.33 -0.04 2.40 2.14 2kznA12 GLN 16 HG3 0.02 0.27 0.06 -0.04 2.39 2.69 2kznA12 GLN 16 HE21 0.01 0.43 0.16 -0.04 6.97 7.53 2kznA12 GLN 16 HE22 -0.04 -0.22 0.11 -0.04 7.69 7.49 2kznA12 TYR 17 H 0.17 0.36 0.06 -0.55 8.29 8.33 2kznA12 TYR 17 HA 0.04 0.05 0.52 -0.75 4.56 4.42 2kznA12 TYR 17 HB2 0.04 -0.09 0.10 -0.04 3.06 3.07 2kznA12 TYR 17 HB3 0.03 0.20 0.06 -0.04 2.98 3.23 2kznA12 TYR 17 HD2 0.02 0.01 -0.10 -0.04 7.15 7.04 2kznA12 TYR 17 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 2kznA12 GLU 18 H 0.10 0.24 -0.50 -0.55 8.60 7.90 2kznA12 GLU 18 HA -0.08 0.03 0.49 -0.75 4.29 3.98 2kznA12 GLU 18 HB2 0.07 0.16 0.19 -0.04 2.09 2.47 2kznA12 GLU 18 HB3 0.08 0.22 0.20 -0.04 1.99 2.45 2kznA12 GLU 18 HG2 0.04 -0.05 -0.16 -0.04 2.34 2.12 2kznA12 GLU 18 HG3 0.03 -0.05 0.07 -0.04 2.34 2.34 2kznA12 VAL 19 H 0.04 0.38 -0.29 -0.55 8.24 7.83 2kznA12 VAL 19 HA 0.02 -0.03 0.29 -0.75 4.13 3.66 2kznA12 VAL 19 HB 0.06 0.16 0.15 -0.04 2.12 2.45 2kznA12 VAL 19 HG13 0.05 -0.00 -0.22 -0.04 0.97 0.75 2kznA12 VAL 19 HG23 0.11 0.07 -0.19 -0.04 0.95 0.90 2kznA12 THR 20 H -0.00 0.61 0.01 -0.55 8.28 8.35 2kznA12 THR 20 HA 0.11 0.01 0.47 -0.75 4.39 4.22 2kznA12 THR 20 HB -0.13 0.10 0.11 -0.04 4.32 4.36 2kznA12 THR 20 HG23 -0.09 0.03 -0.03 -0.04 1.22 1.09 2kznA12 GLN 21 H -0.18 0.28 -0.58 -0.55 8.47 7.44 2kznA12 GLN 21 HA -0.17 0.01 0.22 -0.75 4.36 3.66 2kznA12 GLN 21 HB2 -0.51 0.05 0.12 -0.04 2.15 1.76 2kznA12 GLN 21 HB3 -0.18 0.16 0.24 -0.04 2.02 2.20 2kznA12 GLN 21 HG2 -0.12 -0.03 0.03 -0.04 2.40 2.24 2kznA12 GLN 21 HG3 -0.14 -0.06 0.00 -0.04 2.39 2.15 2kznA12 GLN 21 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.88 2kznA12 GLN 21 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 2kznA12 ASN 22 H -0.09 0.35 -0.08 -0.55 8.53 8.17 2kznA12 ASN 22 HA -0.11 0.18 0.79 -0.75 4.76 4.87 2kznA12 ASN 22 HB2 -0.05 -0.03 0.12 -0.04 2.88 2.88 2kznA12 ASN 22 HB3 -0.05 -0.02 -0.01 -0.04 2.79 2.67 2kznA12 ASN 22 HD21 -0.03 0.22 0.06 -0.04 7.03 7.23 2kznA12 ASN 22 HD22 0.02 -0.11 -0.12 -0.04 7.74 7.49 2kznA12 ASN 23 H -0.14 0.25 -0.29 -0.55 8.53 7.80 2kznA12 ASN 23 HA -0.27 0.05 0.33 -0.75 4.76 4.11 2kznA12 ASN 23 HB2 -0.46 0.14 0.08 -0.04 2.88 2.61 2kznA12 ASN 23 HB3 -0.68 -0.07 0.20 -0.04 2.79 2.20 2kznA12 ASN 23 HD21 -0.35 -0.04 0.00 -0.04 7.03 6.60 2kznA12 ASN 23 HD22 -0.59 -0.03 -0.02 -0.04 7.74 7.05 2kznA12 GLY 24 H -0.09 0.25 -0.02 -0.55 8.43 8.02 2kznA12 GLY 24 HA2 0.14 0.09 0.17 -0.51 4.01 3.90 2kznA12 GLY 24 HA3 0.07 0.02 0.26 -0.51 4.01 3.86 2kznA12 THR 25 H 0.26 0.13 0.12 -0.55 8.28 8.25 2kznA12 THR 25 HA 0.15 0.07 0.74 -0.75 4.39 4.60 2kznA12 THR 25 HB -0.07 0.04 -0.02 -0.04 4.32 4.23 2kznA12 THR 25 HG23 -0.78 0.02 0.04 -0.04 1.22 0.46 2kznA12 GLU 26 H -0.11 0.04 0.04 -0.55 8.60 8.03 2kznA12 GLU 26 HA 0.25 0.12 0.54 -0.75 4.29 4.45 2kznA12 GLU 26 HB2 0.32 -0.06 0.04 -0.04 2.09 2.35 2kznA12 GLU 26 HB3 0.74 -0.00 0.05 -0.04 1.99 2.73 2kznA12 GLU 26 HG2 0.45 0.23 -0.27 -0.04 2.34 2.70 2kznA12 GLU 26 HG3 0.48 0.04 0.06 -0.04 2.34 2.88 2kznA12 PRO 27 HA 0.05 0.14 0.64 -0.51 4.44 4.76 2kznA12 PRO 27 HB2 -0.49 -0.02 0.02 -0.04 2.28 1.75 2kznA12 PRO 27 HB3 -0.10 0.04 0.07 -0.04 2.02 1.99 2kznA12 PRO 27 HG2 0.15 0.01 0.09 -0.04 2.03 2.25 2kznA12 PRO 27 HG3 0.08 0.07 0.07 -0.04 2.03 2.21 2kznA12 PRO 27 HD2 0.38 -0.01 0.25 -0.04 3.68 4.25 2kznA12 PRO 27 HD3 0.19 0.33 0.28 -0.04 3.65 4.41 2kznA12 PRO 28 HA -0.12 0.10 0.07 -0.51 4.44 3.98 2kznA12 PRO 28 HB2 -0.16 -0.03 0.17 -0.04 2.28 2.23 2kznA12 PRO 28 HB3 -0.31 0.02 0.16 -0.04 2.02 1.85 2kznA12 PRO 28 HG2 -0.05 -0.01 0.11 -0.04 2.03 2.04 2kznA12 PRO 28 HG3 0.01 0.13 0.15 -0.04 2.03 2.27 2kznA12 PRO 28 HD2 -0.08 0.06 0.07 -0.04 3.68 3.69 2kznA12 PRO 28 HD3 0.09 0.15 0.26 -0.04 3.65 4.10 2kznA12 PHE 29 H 0.10 0.09 0.13 -0.55 8.34 8.10 2kznA12 PHE 29 HA 0.02 0.15 0.75 -0.75 4.62 4.79 2kznA12 PHE 29 HB2 0.08 -0.14 0.22 -0.04 3.15 3.27 2kznA12 PHE 29 HB3 0.04 -0.02 0.04 -0.04 3.06 3.09 2kznA12 PHE 29 HD2 0.07 -0.06 0.06 -0.04 7.28 7.31 2kznA12 PHE 29 HE2 0.06 -0.03 0.03 -0.04 7.38 7.39 2kznA12 PHE 29 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.31 2kznA12 GLN 30 H 0.23 0.03 0.13 -0.55 8.47 8.31 2kznA12 GLN 30 HA 0.10 0.16 0.46 -0.75 4.36 4.32 2kznA12 GLN 30 HB2 0.16 0.03 0.11 -0.04 2.15 2.41 2kznA12 GLN 30 HB3 0.19 -0.04 0.16 -0.04 2.02 2.29 2kznA12 GLN 30 HG2 0.21 -0.04 -0.11 -0.04 2.40 2.42 2kznA12 GLN 30 HG3 0.14 0.02 0.05 -0.04 2.39 2.56 2kznA12 GLN 30 HE21 0.12 0.07 0.06 -0.04 6.97 7.18 2kznA12 GLN 30 HE22 0.16 -0.01 0.06 -0.04 7.69 7.86 2kznA12 ASN 31 H -0.12 0.08 0.05 -0.55 8.53 7.99 2kznA12 ASN 31 HA -0.25 0.17 0.83 -0.75 4.76 4.75 2kznA12 ASN 31 HB2 -1.53 0.12 -0.00 -0.04 2.88 1.43 2kznA12 ASN 31 HB3 -0.52 -0.29 0.13 -0.04 2.79 2.06 2kznA12 ASN 31 HD21 0.20 -0.01 0.05 -0.04 7.03 7.24 2kznA12 ASN 31 HD22 0.41 0.12 0.01 -0.04 7.74 8.24 2kznA12 GLU 32 H -0.35 0.10 0.15 -0.55 8.60 7.96 2kznA12 GLU 32 HA -0.49 0.24 0.77 -0.75 4.29 4.07 2kznA12 GLU 32 HB2 -0.15 0.07 0.06 -0.04 2.09 2.02 2kznA12 GLU 32 HB3 -0.18 0.08 0.04 -0.04 1.99 1.89 2kznA12 GLU 32 HG2 -0.09 0.01 -0.04 -0.04 2.34 2.17 2kznA12 GLU 32 HG3 -0.10 0.06 0.01 -0.04 2.34 2.27 2kznA12 TYR 33 H -0.29 -0.11 0.13 -0.55 8.29 7.47 2kznA12 TYR 33 HA -0.01 0.31 0.74 -0.75 4.56 4.85 2kznA12 TYR 33 HB2 -0.10 0.03 -0.05 -0.04 3.06 2.90 2kznA12 TYR 33 HB3 -0.11 -0.10 0.02 -0.04 2.98 2.75 2kznA12 TYR 33 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.01 2kznA12 TYR 33 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2kznA12 TRP 34 H -0.57 -0.12 -0.08 -0.55 7.97 6.65 2kznA12 TRP 34 HA -0.04 -0.05 0.28 -0.75 4.62 4.05 2kznA12 TRP 34 HB2 -0.16 0.25 0.07 -0.04 3.23 3.34 2kznA12 TRP 34 HB3 -0.05 0.05 0.14 -0.04 3.23 3.33 2kznA12 TRP 34 HD1 0.07 0.04 -0.00 -0.04 7.22 7.29 2kznA12 TRP 34 HE1 0.07 -0.06 -0.04 -0.04 10.20 10.13 2kznA12 TRP 34 HE3 -0.22 0.10 -0.48 -0.04 7.59 6.96 2kznA12 TRP 34 HZ2 0.00 0.07 -0.08 -0.04 7.44 7.38 2kznA12 TRP 34 HZ3 -0.12 0.03 -0.04 -0.04 7.13 6.96 2kznA12 TRP 34 HH2 -0.06 0.06 0.02 -0.04 7.19 7.17 2kznA12 ASP 35 H -0.13 -0.05 -0.08 -0.55 8.40 7.60 2kznA12 ASP 35 HA 0.11 0.17 0.22 -0.75 4.63 4.38 2kznA12 ASP 35 HB2 -0.29 -0.02 -0.01 -0.04 2.71 2.35 2kznA12 ASP 35 HB3 -0.05 0.05 0.03 -0.04 2.70 2.69 2kznA12 HIS 36 H -0.26 -0.03 -0.42 -0.55 8.41 7.16 2kznA12 HIS 36 HA -0.22 0.03 0.45 -0.75 4.63 4.13 2kznA12 HIS 36 HB2 -0.71 0.03 0.13 -0.04 3.26 2.67 2kznA12 HIS 36 HB3 -1.49 0.00 0.08 -0.04 3.20 1.75 2kznA12 HIS 36 HD2 -0.19 0.02 -0.03 -0.04 6.97 6.72 2kznA12 HIS 36 HE1 0.04 0.08 0.00 -0.04 7.75 7.83 2kznA12 LYS 37 H 0.03 0.31 0.26 -0.55 8.42 8.47 2kznA12 LYS 37 HA 0.20 0.20 0.66 -0.75 4.32 4.63 2kznA12 LYS 37 HB2 0.10 0.10 -0.07 -0.04 1.87 1.96 2kznA12 LYS 37 HB3 0.07 -0.03 0.08 -0.04 1.79 1.87 2kznA12 LYS 37 HG2 0.10 -0.03 0.08 -0.04 1.46 1.57 2kznA12 LYS 37 HG3 0.18 0.03 0.00 -0.04 1.46 1.63 2kznA12 LYS 37 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.70 2kznA12 LYS 37 HD3 0.12 -0.01 -0.06 -0.04 1.68 1.68 2kznA12 LYS 37 HE2 0.09 0.02 -0.05 -0.04 2.99 3.01 2kznA12 LYS 37 HE3 0.09 0.05 -0.04 -0.04 2.99 3.05 2kznA12 GLU 38 H -0.01 0.06 -0.39 -0.55 8.60 7.72 2kznA12 GLU 38 HA 0.01 0.00 0.27 -0.75 4.29 3.81 2kznA12 GLU 38 HB2 0.07 0.01 0.01 -0.04 2.09 2.14 2kznA12 GLU 38 HB3 0.05 0.01 -0.01 -0.04 1.99 2.00 2kznA12 GLU 38 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2kznA12 GLU 38 HG3 -0.04 -0.12 0.05 -0.04 2.34 2.19 2kznA12 GLU 39 H -0.03 0.07 0.17 -0.55 8.60 8.26 2kznA12 GLU 39 HA -0.18 0.09 0.06 -0.75 4.29 3.50 2kznA12 GLU 39 HB2 -0.15 -0.04 0.06 -0.04 2.09 1.91 2kznA12 GLU 39 HB3 -0.06 0.16 0.10 -0.04 1.99 2.14 2kznA12 GLU 39 HG2 -0.03 0.09 0.05 -0.04 2.34 2.40 2kznA12 GLU 39 HG3 -0.02 -0.06 0.12 -0.04 2.34 2.34 2kznA12 GLY 40 H -0.45 0.04 0.13 -0.55 8.43 7.60 2kznA12 GLY 40 HA2 -0.95 -0.01 0.43 -0.51 4.01 2.96 2kznA12 GLY 40 HA3 -0.41 0.24 0.80 -0.51 4.01 4.13 2kznA12 LEU 41 H -0.31 0.60 0.17 -0.55 8.37 8.27 2kznA12 LEU 41 HA -0.34 0.03 0.95 -0.75 4.35 4.24 2kznA12 LEU 41 HB2 -0.12 0.07 -0.00 -0.04 1.64 1.55 2kznA12 LEU 41 HB3 -0.05 0.05 -0.15 -0.04 1.64 1.45 2kznA12 LEU 41 HG -0.20 -0.10 -0.30 -0.04 1.64 1.00 2kznA12 LEU 41 HD13 0.06 0.02 -0.29 -0.04 0.93 0.68 2kznA12 LEU 41 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 2kznA12 TYR 42 H -0.05 0.62 0.27 -0.55 8.29 8.58 2kznA12 TYR 42 HA 0.05 0.29 0.49 -0.75 4.56 4.63 2kznA12 TYR 42 HB2 0.05 0.10 0.08 -0.04 3.06 3.25 2kznA12 TYR 42 HB3 0.13 -0.02 -0.07 -0.04 2.98 2.98 2kznA12 TYR 42 HD2 0.12 -0.00 -0.27 -0.04 7.15 6.96 2kznA12 TYR 42 HE2 0.28 0.02 -0.08 -0.04 6.85 7.03 2kznA12 VAL 43 H 0.13 0.47 0.16 -0.55 8.24 8.45 2kznA12 VAL 43 HA 0.10 0.16 0.89 -0.75 4.13 4.52 2kznA12 VAL 43 HB 0.04 0.04 -0.48 -0.04 2.12 1.67 2kznA12 VAL 43 HG13 0.03 -0.03 -0.36 -0.04 0.97 0.57 2kznA12 VAL 43 HG23 0.00 0.05 -0.28 -0.04 0.95 0.69 2kznA12 ASP 44 H 0.05 0.39 0.13 -0.55 8.40 8.43 2kznA12 ASP 44 HA -0.03 0.49 0.63 -0.75 4.63 4.96 2kznA12 ASP 44 HB2 -0.45 -0.04 0.06 -0.04 2.71 2.24 2kznA12 ASP 44 HB3 -0.01 0.10 0.03 -0.04 2.70 2.78 2kznA12 ILE 45 H -0.04 0.78 0.28 -0.55 8.25 8.71 2kznA12 ILE 45 HA -0.04 0.06 0.31 -0.75 4.18 3.76 2kznA12 ILE 45 HB -0.04 -0.04 0.04 -0.04 1.89 1.81 2kznA12 ILE 45 HG12 -0.04 -0.08 -0.09 -0.04 1.49 1.24 2kznA12 ILE 45 HG13 -0.01 0.27 -0.15 -0.04 1.21 1.28 2kznA12 ILE 45 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2kznA12 ILE 45 HD13 0.01 0.05 -0.02 -0.04 0.88 0.88 2kznA12 VAL 46 H -0.14 0.11 -0.31 -0.55 8.24 7.36 2kznA12 VAL 46 HA -0.05 0.05 0.31 -0.75 4.13 3.68 2kznA12 VAL 46 HB -0.05 0.03 -0.03 -0.04 2.12 2.02 2kznA12 VAL 46 HG13 -0.07 0.01 -0.01 -0.04 0.97 0.85 2kznA12 VAL 46 HG23 -0.42 -0.00 -0.03 -0.04 0.95 0.46 2kznA12 SER 47 H -0.08 0.10 -0.14 -0.55 8.46 7.79 2kznA12 SER 47 HA 0.00 0.19 0.72 -0.75 4.49 4.66 2kznA12 SER 47 HB2 0.06 -0.03 -0.10 -0.04 3.95 3.83 2kznA12 SER 47 HB3 0.07 -0.04 0.01 -0.04 3.93 3.92 2kznA12 GLY 48 H -0.02 0.31 -0.05 -0.55 8.43 8.12 2kznA12 GLY 48 HA2 -0.01 0.05 0.15 -0.51 4.01 3.70 2kznA12 GLY 48 HA3 -0.00 0.07 0.33 -0.51 4.01 3.89 2kznA12 LYS 49 H 0.03 0.02 -0.07 -0.55 8.42 7.84 2kznA12 LYS 49 HA 0.04 0.25 0.52 -0.75 4.32 4.38 2kznA12 LYS 49 HB2 0.09 -0.12 -0.01 -0.04 1.87 1.79 2kznA12 LYS 49 HB3 0.07 0.08 -0.06 -0.04 1.79 1.83 2kznA12 LYS 49 HG2 0.04 0.00 -0.33 -0.04 1.46 1.13 2kznA12 LYS 49 HG3 0.06 -0.04 -0.07 -0.04 1.46 1.36 2kznA12 LYS 49 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 2kznA12 LYS 49 HD3 0.03 0.12 -0.23 -0.04 1.68 1.56 2kznA12 LYS 49 HE2 0.03 -0.07 -0.03 -0.04 2.99 2.88 2kznA12 LYS 49 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2kznA12 PRO 50 HA 0.07 0.01 0.31 -0.51 4.44 4.33 2kznA12 PRO 50 HB2 0.08 0.02 -0.04 -0.04 2.28 2.30 2kznA12 PRO 50 HB3 0.06 0.01 -0.00 -0.04 2.02 2.05 2kznA12 PRO 50 HG2 0.06 -0.04 0.13 -0.04 2.03 2.14 2kznA12 PRO 50 HG3 0.05 0.08 0.10 -0.04 2.03 2.21 2kznA12 PRO 50 HD2 0.05 0.07 0.15 -0.04 3.68 3.91 2kznA12 PRO 50 HD3 0.04 0.22 0.21 -0.04 3.65 4.08 2kznA12 LEU 51 H 0.14 0.36 0.36 -0.55 8.37 8.69 2kznA12 LEU 51 HA 0.21 0.13 0.83 -0.75 4.35 4.77 2kznA12 LEU 51 HB2 0.24 0.13 0.10 -0.04 1.64 2.07 2kznA12 LEU 51 HB3 0.32 -0.01 -0.02 -0.04 1.64 1.88 2kznA12 LEU 51 HG 0.15 -0.00 0.06 -0.04 1.64 1.80 2kznA12 LEU 51 HD13 0.15 -0.01 -0.15 -0.04 0.93 0.88 2kznA12 LEU 51 HD23 0.17 -0.00 -0.34 -0.04 0.89 0.68 2kznA12 PHE 52 H 0.20 0.41 0.30 -0.55 8.34 8.70 2kznA12 PHE 52 HA 0.00 0.04 0.22 -0.75 4.62 4.13 2kznA12 PHE 52 HB2 0.14 0.15 0.02 -0.04 3.15 3.41 2kznA12 PHE 52 HB3 -0.34 0.01 -0.10 -0.04 3.06 2.58 2kznA12 PHE 52 HD2 -0.68 -0.02 -0.16 -0.04 7.28 6.38 2kznA12 PHE 52 HE2 0.05 0.12 -0.04 -0.04 7.38 7.47 2kznA12 PHE 52 HZ 0.13 0.02 0.08 -0.04 7.32 7.50 2kznA12 THR 53 H -1.49 0.20 0.08 -0.55 8.28 6.53 2kznA12 THR 53 HA -0.39 0.04 0.70 -0.75 4.39 3.99 2kznA12 THR 53 HB -0.08 0.04 0.13 -0.04 4.32 4.37 2kznA12 THR 53 HG23 -0.63 0.03 0.03 -0.04 1.22 0.60 2kznA12 SER 54 H -0.52 0.25 -0.17 -0.55 8.46 7.47 2kznA12 SER 54 HA -0.21 0.21 0.55 -0.75 4.49 4.29 2kznA12 SER 54 HB2 -1.21 0.07 -0.27 -0.04 3.95 2.50 2kznA12 SER 54 HB3 -0.44 -0.16 -0.20 -0.04 3.93 3.08 2kznA12 LYS 55 H -0.39 0.19 0.04 -0.55 8.42 7.70 2kznA12 LYS 55 HA -0.10 0.18 0.53 -0.75 4.32 4.17 2kznA12 LYS 55 HB2 -0.37 -0.26 0.19 -0.04 1.87 1.39 2kznA12 LYS 55 HB3 -0.37 0.08 0.05 -0.04 1.79 1.51 2kznA12 LYS 55 HG2 -0.04 0.09 0.12 -0.04 1.46 1.59 2kznA12 LYS 55 HG3 -0.09 -0.01 0.10 -0.04 1.46 1.42 2kznA12 LYS 55 HD2 -0.15 -0.09 0.01 -0.04 1.69 1.41 2kznA12 LYS 55 HD3 -0.17 0.05 0.00 -0.04 1.68 1.52 2kznA12 LYS 55 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.90 2kznA12 LYS 55 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2kznA12 ASP 56 H -0.14 0.01 -0.63 -0.55 8.40 7.11 2kznA12 ASP 56 HA 0.19 0.22 0.59 -0.75 4.63 4.88 2kznA12 ASP 56 HB2 0.34 -0.02 -0.07 -0.04 2.71 2.92 2kznA12 ASP 56 HB3 0.03 -0.05 0.06 -0.04 2.70 2.70 2kznA12 LYS 57 H 0.15 0.24 -0.33 -0.55 8.42 7.93 2kznA12 LYS 57 HA 0.59 0.12 0.81 -0.75 4.32 5.09 2kznA12 LYS 57 HB2 0.68 0.02 0.08 -0.04 1.87 2.61 2kznA12 LYS 57 HB3 0.31 -0.04 0.11 -0.04 1.79 2.13 2kznA12 LYS 57 HG2 0.18 0.28 0.06 -0.04 1.46 1.94 2kznA12 LYS 57 HG3 0.26 -0.04 -0.38 -0.04 1.46 1.25 2kznA12 LYS 57 HD2 0.46 -0.09 -0.03 -0.04 1.69 1.99 2kznA12 LYS 57 HD3 0.25 -0.01 -0.06 -0.04 1.68 1.82 2kznA12 LYS 57 HE2 0.49 0.02 -0.05 -0.04 2.99 3.40 2kznA12 LYS 57 HE3 0.35 -0.01 -0.05 -0.04 2.99 3.24 2kznA12 PHE 58 H 0.19 0.23 0.16 -0.55 8.34 8.37 2kznA12 PHE 58 HA 0.14 0.10 0.37 -0.75 4.62 4.48 2kznA12 PHE 58 HB2 0.09 -0.02 0.16 -0.04 3.15 3.34 2kznA12 PHE 58 HB3 0.13 0.05 0.06 -0.04 3.06 3.26 2kznA12 PHE 58 HD2 0.15 0.04 -0.10 -0.04 7.28 7.33 2kznA12 PHE 58 HE2 0.12 -0.12 0.04 -0.04 7.38 7.37 2kznA12 PHE 58 HZ 0.08 -0.01 -0.11 -0.04 7.32 7.24 2kznA12 ASP 59 H 0.22 0.10 0.11 -0.55 8.40 8.29 2kznA12 ASP 59 HA -0.02 0.14 0.67 -0.75 4.63 4.67 2kznA12 ASP 59 HB2 0.08 -0.02 0.04 -0.04 2.71 2.77 2kznA12 ASP 59 HB3 0.01 0.05 0.00 -0.04 2.70 2.73 2kznA12 SER 60 H -0.08 0.24 0.11 -0.55 8.46 8.19 2kznA12 SER 60 HA -0.00 0.18 0.81 -0.75 4.49 4.73 2kznA12 SER 60 HB2 -0.18 -0.05 -0.07 -0.04 3.95 3.61 2kznA12 SER 60 HB3 -0.14 0.06 -0.25 -0.04 3.93 3.56 2kznA12 GLN 61 H 0.02 0.24 0.15 -0.55 8.47 8.34 2kznA12 GLN 61 HA -0.02 0.15 0.60 -0.75 4.36 4.33 2kznA12 GLN 61 HB2 0.00 0.04 0.08 -0.04 2.15 2.23 2kznA12 GLN 61 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 2kznA12 GLN 61 HG2 0.04 -0.06 0.11 -0.04 2.40 2.45 2kznA12 GLN 61 HG3 0.02 0.05 -0.13 -0.04 2.39 2.29 2kznA12 GLN 61 HE21 0.05 -0.00 0.04 -0.04 6.97 7.02 2kznA12 GLN 61 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2kznA12 CYS 62 H -0.00 0.02 -0.17 -0.55 8.50 7.79 2kznA12 CYS 62 HA 0.02 0.15 0.59 -0.75 4.58 4.59 2kznA12 CYS 62 HB2 0.08 0.07 -0.02 -0.04 2.97 3.06 2kznA12 CYS 62 HB3 0.19 0.05 0.06 -0.04 2.97 3.23 2kznA12 GLY 63 H -0.11 0.04 -0.62 -0.55 8.43 7.19 2kznA12 GLY 63 HA2 -0.30 0.07 0.28 -0.51 4.01 3.56 2kznA12 GLY 63 HA3 -0.57 0.15 0.52 -0.51 4.01 3.60 2kznA12 TRP 64 H -0.12 0.29 -0.48 -0.55 7.97 7.12 2kznA12 TRP 64 HA -0.24 0.09 0.54 -0.75 4.62 4.25 2kznA12 TRP 64 HB2 -0.12 -0.05 -0.01 -0.04 3.23 3.00 2kznA12 TRP 64 HB3 -0.15 0.07 -0.09 -0.04 3.23 3.02 2kznA12 TRP 64 HD1 -0.18 -0.14 0.04 -0.04 7.22 6.90 2kznA12 TRP 64 HE1 -0.15 -0.07 -0.83 -0.04 10.20 9.12 2kznA12 TRP 64 HE3 -0.09 -0.09 0.01 -0.04 7.59 7.38 2kznA12 TRP 64 HZ2 -0.09 -0.15 -0.05 -0.04 7.44 7.11 2kznA12 TRP 64 HZ3 -0.08 -0.05 0.06 -0.04 7.13 7.02 2kznA12 TRP 64 HH2 -0.07 -0.06 0.01 -0.04 7.19 7.02 2kznA12 PRO 65 HA -0.38 -0.02 0.25 -0.51 4.44 3.78 2kznA12 PRO 65 HB2 -0.54 -0.02 0.15 -0.04 2.28 1.83 2kznA12 PRO 65 HB3 -0.44 0.03 0.06 -0.04 2.02 1.63 2kznA12 PRO 65 HG2 -0.20 -0.01 0.09 -0.04 2.03 1.87 2kznA12 PRO 65 HG3 -0.22 0.06 0.13 -0.04 2.03 1.97 2kznA12 PRO 65 HD2 -0.07 0.23 0.24 -0.04 3.68 4.03 2kznA12 PRO 65 HD3 -0.20 0.14 0.33 -0.04 3.65 3.88 2kznA12 SER 66 H -0.48 0.10 0.08 -0.55 8.46 7.61 2kznA12 SER 66 HA -0.29 0.19 0.65 -0.75 4.49 4.29 2kznA12 SER 66 HB2 -0.20 -0.08 0.13 -0.04 3.95 3.77 2kznA12 SER 66 HB3 -0.06 0.01 -0.02 -0.04 3.93 3.82 2kznA12 PHE 67 H -0.28 0.76 0.20 -0.55 8.34 8.47 2kznA12 PHE 67 HA -0.19 0.11 0.80 -0.75 4.62 4.58 2kznA12 PHE 67 HB2 0.10 0.05 0.05 -0.04 3.15 3.31 2kznA12 PHE 67 HB3 -0.47 -0.06 0.17 -0.04 3.06 2.66 2kznA12 PHE 67 HD2 0.12 -0.00 -0.03 -0.04 7.28 7.33 2kznA12 PHE 67 HE2 0.16 -0.04 -0.07 -0.04 7.38 7.39 2kznA12 PHE 67 HZ 0.13 -0.03 -0.10 -0.04 7.32 7.28 2kznA12 THR 68 H 0.25 0.12 0.23 -0.55 8.28 8.33 2kznA12 THR 68 HA 0.15 0.26 0.74 -0.75 4.39 4.79 2kznA12 THR 68 HB 0.17 -0.02 0.13 -0.04 4.32 4.56 2kznA12 THR 68 HG23 0.08 0.04 0.10 -0.04 1.22 1.40 2kznA12 LYS 69 H -0.30 0.07 0.14 -0.55 8.42 7.77 2kznA12 LYS 69 HA -0.15 0.17 0.86 -0.75 4.32 4.44 2kznA12 LYS 69 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.86 2kznA12 LYS 69 HB3 -0.01 0.13 0.10 -0.04 1.79 1.97 2kznA12 LYS 69 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 2kznA12 LYS 69 HG3 0.06 -0.09 -0.15 -0.04 1.46 1.23 2kznA12 LYS 69 HD2 0.07 0.03 0.02 -0.04 1.69 1.76 2kznA12 LYS 69 HD3 0.06 -0.01 0.00 -0.04 1.68 1.70 2kznA12 LYS 69 HE2 0.31 -0.00 0.02 -0.04 2.99 3.28 2kznA12 LYS 69 HE3 0.13 0.01 0.01 -0.04 2.99 3.10 2kznA12 PRO 70 HA -1.02 0.22 0.72 -0.51 4.44 3.84 2kznA12 PRO 70 HB2 -0.34 0.07 -0.09 -0.04 2.28 1.88 2kznA12 PRO 70 HB3 -1.16 0.01 -0.06 -0.04 2.02 0.77 2kznA12 PRO 70 HG2 -0.15 0.00 -0.16 -0.04 2.03 1.68 2kznA12 PRO 70 HG3 -0.20 0.02 -0.10 -0.04 2.03 1.72 2kznA12 PRO 70 HD2 -0.14 0.08 0.18 -0.04 3.68 3.76 2kznA12 PRO 70 HD3 -0.21 0.15 0.09 -0.04 3.65 3.64 2kznA12 ILE 71 H -0.03 0.56 0.20 -0.55 8.25 8.43 2kznA12 ILE 71 HA 0.06 0.13 0.75 -0.75 4.18 4.36 2kznA12 ILE 71 HB 0.11 0.14 -0.09 -0.04 1.89 2.02 2kznA12 ILE 71 HG12 0.12 0.05 -0.06 -0.04 1.49 1.56 2kznA12 ILE 71 HG13 0.22 0.01 -0.35 -0.04 1.21 1.05 2kznA12 ILE 71 HG23 0.07 -0.06 -0.09 -0.04 0.93 0.81 2kznA12 ILE 71 HD13 0.08 -0.04 -0.29 -0.04 0.88 0.60 2kznA12 GLU 72 H 0.02 0.22 0.04 -0.55 8.60 8.33 2kznA12 GLU 72 HA -0.01 0.09 0.08 -0.75 4.29 3.69 2kznA12 GLU 72 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 2kznA12 GLU 72 HB3 -0.00 0.05 0.06 -0.04 1.99 2.06 2kznA12 GLU 72 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 2kznA12 GLU 72 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 2kznA12 GLU 73 H 0.03 0.03 -0.48 -0.55 8.60 7.63 2kznA12 GLU 73 HA 0.02 0.07 0.24 -0.75 4.29 3.87 2kznA12 GLU 73 HB2 0.04 0.04 0.05 -0.04 2.09 2.18 2kznA12 GLU 73 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 2kznA12 GLU 73 HG2 0.04 -0.09 0.01 -0.04 2.34 2.26 2kznA12 GLU 73 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 2kznA12 GLU 74 H 0.05 0.24 -0.06 -0.55 8.60 8.29 2kznA12 GLU 74 HA 0.04 0.12 0.59 -0.75 4.29 4.29 2kznA12 GLU 74 HB2 0.09 0.17 -0.03 -0.04 2.09 2.27 2kznA12 GLU 74 HB3 0.08 -0.10 0.04 -0.04 1.99 1.96 2kznA12 GLU 74 HG2 0.06 -0.02 -0.08 -0.04 2.34 2.25 2kznA12 GLU 74 HG3 0.07 -0.09 -0.11 -0.04 2.34 2.16 2kznA12 VAL 75 H 0.04 0.23 -0.29 -0.55 8.24 7.67 2kznA12 VAL 75 HA 0.05 0.07 0.59 -0.75 4.13 4.09 2kznA12 VAL 75 HB 0.03 0.04 -0.05 -0.04 2.12 2.10 2kznA12 VAL 75 HG13 0.12 -0.02 -0.28 -0.04 0.97 0.74 2kznA12 VAL 75 HG23 0.17 -0.00 -0.06 -0.04 0.95 1.02 2kznA12 GLU 76 H 0.01 0.16 -0.02 -0.55 8.60 8.20 2kznA12 GLU 76 HA 0.00 0.16 0.75 -0.75 4.29 4.45 2kznA12 GLU 76 HB2 -0.02 0.12 -0.23 -0.04 2.09 1.91 2kznA12 GLU 76 HB3 -0.01 0.06 -0.05 -0.04 1.99 1.95 2kznA12 GLU 76 HG2 -0.00 -0.02 -0.41 -0.04 2.34 1.87 2kznA12 GLU 76 HG3 -0.01 -0.15 -0.03 -0.04 2.34 2.10 2kznA12 GLU 77 H -0.00 0.18 0.03 -0.55 8.60 8.26 2kznA12 GLU 77 HA -0.01 0.07 0.60 -0.75 4.29 4.19 2kznA12 GLU 77 HB2 -0.01 0.00 -0.11 -0.04 2.09 1.92 2kznA12 GLU 77 HB3 0.00 -0.01 -0.08 -0.04 1.99 1.87 2kznA12 GLU 77 HG2 -0.00 -0.00 0.08 -0.04 2.34 2.37 2kznA12 GLU 77 HG3 -0.01 0.00 0.06 -0.04 2.34 2.36 2kznA12 LYS 78 H -0.04 0.42 0.13 -0.55 8.42 8.38 2kznA12 LYS 78 HA -0.02 0.10 0.94 -0.75 4.32 4.59 2kznA12 LYS 78 HB2 -0.03 0.07 0.03 -0.04 1.87 1.91 2kznA12 LYS 78 HB3 -0.03 0.05 0.26 -0.04 1.79 2.03 2kznA12 LYS 78 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.39 2kznA12 LYS 78 HG3 -0.01 0.05 -0.02 -0.04 1.46 1.43 2kznA12 LYS 78 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 2kznA12 LYS 78 HD3 -0.01 -0.00 0.10 -0.04 1.68 1.72 2kznA12 LYS 78 HE2 -0.02 0.02 -0.23 -0.04 2.99 2.72 2kznA12 LYS 78 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2kznA12 LEU 79 H -0.01 0.16 0.12 -0.55 8.37 8.08 2kznA12 LEU 79 HA -0.02 0.08 0.65 -0.75 4.35 4.30 2kznA12 LEU 79 HB2 -0.01 0.01 0.05 -0.04 1.64 1.65 2kznA12 LEU 79 HB3 -0.00 -0.00 0.09 -0.04 1.64 1.68 2kznA12 LEU 79 HG 0.00 -0.05 -0.16 -0.04 1.64 1.39 2kznA12 LEU 79 HD13 -0.00 0.04 -0.08 -0.04 0.93 0.85 2kznA12 LEU 79 HD23 0.00 0.01 -0.04 -0.04 0.89 0.81 2kznA12 ASP 80 H -0.00 0.60 0.34 -0.55 8.40 8.79 2kznA12 ASP 80 HA 0.02 0.01 0.68 -0.75 4.63 4.58 2kznA12 ASP 80 HB2 0.02 0.12 -0.06 -0.04 2.71 2.76 2kznA12 ASP 80 HB3 0.03 0.10 0.12 -0.04 2.70 2.90 2kznA12 THR 81 H 0.02 0.18 0.14 -0.55 8.28 8.08 2kznA12 THR 81 HA 0.04 0.41 0.86 -0.75 4.39 4.95 2kznA12 THR 81 HB 0.03 0.04 0.04 -0.04 4.32 4.38 2kznA12 THR 81 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.14 2kznA12 SER 82 H 0.04 0.05 0.02 -0.55 8.46 8.03 2kznA12 SER 82 HA 0.02 0.12 0.38 -0.75 4.49 4.26 2kznA12 SER 82 HB2 0.03 0.04 0.00 -0.04 3.95 3.98 2kznA12 SER 82 HB3 0.01 0.06 0.09 -0.04 3.93 4.05 2kznA12 HIS 83 H 0.13 0.06 -0.63 -0.55 8.41 7.43 2kznA12 HIS 83 HA 0.00 0.09 0.45 -0.75 4.63 4.42 2kznA12 HIS 83 HB2 0.02 0.01 0.00 -0.04 3.26 3.26 2kznA12 HIS 83 HB3 0.02 0.10 -0.01 -0.04 3.20 3.26 2kznA12 HIS 83 HD2 0.01 0.01 -0.02 -0.04 6.97 6.93 2kznA12 HIS 83 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 2kznA12 GLY 84 H 0.08 0.38 -0.37 -0.55 8.43 7.97 2kznA12 GLY 84 HA2 0.03 0.00 0.30 -0.51 4.01 3.83 2kznA12 GLY 84 HA3 0.03 0.16 0.70 -0.51 4.01 4.39 2kznA12 MET 85 H 0.18 0.11 -0.16 -0.55 8.47 8.05 2kznA12 MET 85 HA 0.05 0.13 0.73 -0.75 4.52 4.67 2kznA12 MET 85 HB2 0.08 0.01 -0.13 -0.04 2.15 2.08 2kznA12 MET 85 HB3 0.02 0.03 0.05 -0.04 2.03 2.09 2kznA12 MET 85 HG2 0.04 0.01 -0.04 -0.04 2.63 2.60 2kznA12 MET 85 HG3 0.09 -0.01 -0.51 -0.04 2.56 2.09 2kznA12 MET 85 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 2kznA12 ILE 86 H 0.02 0.12 0.14 -0.55 8.25 7.99 2kznA12 ILE 86 HA 0.02 0.05 0.68 -0.75 4.18 4.18 2kznA12 ILE 86 HB 0.02 -0.00 0.16 -0.04 1.89 2.03 2kznA12 ILE 86 HG12 0.02 -0.02 0.09 -0.04 1.49 1.54 2kznA12 ILE 86 HG13 0.02 0.04 0.04 -0.04 1.21 1.27 2kznA12 ILE 86 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2kznA12 ILE 86 HD13 0.02 0.01 -0.01 -0.04 0.88 0.85 2kznA12 ARG 87 H 0.01 0.22 0.20 -0.55 8.46 8.33 2kznA12 ARG 87 HA 0.06 0.01 0.72 -0.75 4.34 4.38 2kznA12 ARG 87 HB2 -0.14 0.04 -0.08 -0.04 1.90 1.68 2kznA12 ARG 87 HB3 -0.12 0.09 -0.06 -0.04 1.80 1.67 2kznA12 ARG 87 HG2 -0.08 0.08 -0.17 -0.04 1.67 1.46 2kznA12 ARG 87 HG3 -0.20 0.01 -0.06 -0.04 1.67 1.38 2kznA12 ARG 87 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.11 2kznA12 ARG 87 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.06 2kznA12 THR 88 H -0.13 0.32 0.32 -0.55 8.28 8.23 2kznA12 THR 88 HA -0.06 0.18 0.99 -0.75 4.39 4.74 2kznA12 THR 88 HB -0.11 0.14 0.00 -0.04 4.32 4.31 2kznA12 THR 88 HG23 -0.04 -0.02 -0.32 -0.04 1.22 0.79 2kznA12 GLU 89 H -0.07 0.70 0.27 -0.55 8.60 8.95 2kznA12 GLU 89 HA -0.19 -0.05 0.93 -0.75 4.29 4.23 2kznA12 GLU 89 HB2 -0.03 -0.01 -0.04 -0.04 2.09 1.96 2kznA12 GLU 89 HB3 -0.06 0.01 0.13 -0.04 1.99 2.03 2kznA12 GLU 89 HG2 -0.19 0.05 -0.15 -0.04 2.34 2.01 2kznA12 GLU 89 HG3 -0.37 0.04 0.03 -0.04 2.34 2.00 2kznA12 VAL 90 H -0.16 0.29 0.14 -0.55 8.24 7.96 2kznA12 VAL 90 HA -0.04 0.22 0.93 -0.75 4.13 4.49 2kznA12 VAL 90 HB 0.06 -0.07 -0.11 -0.04 2.12 1.96 2kznA12 VAL 90 HG13 0.08 -0.03 -0.26 -0.04 0.97 0.72 2kznA12 VAL 90 HG23 -0.07 -0.03 -0.19 -0.04 0.95 0.62 2kznA12 ARG 91 H -0.05 0.65 0.35 -0.55 8.46 8.86 2kznA12 ARG 91 HA -0.11 0.17 0.65 -0.75 4.34 4.30 2kznA12 ARG 91 HB2 -0.08 -0.01 0.03 -0.04 1.90 1.81 2kznA12 ARG 91 HB3 -0.11 0.16 -0.03 -0.04 1.80 1.78 2kznA12 ARG 91 HG2 -0.07 0.08 -0.27 -0.04 1.67 1.37 2kznA12 ARG 91 HG3 -0.05 -0.05 -0.03 -0.04 1.67 1.50 2kznA12 ARG 91 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.08 2kznA12 ARG 91 HD3 -0.06 0.05 -0.07 -0.04 3.22 3.10 2kznA12 SER 92 H -0.10 0.18 -0.12 -0.55 8.46 7.87 2kznA12 SER 92 HA -0.03 0.24 0.76 -0.75 4.49 4.70 2kznA12 SER 92 HB2 -0.03 0.17 0.03 -0.04 3.95 4.09 2kznA12 SER 92 HB3 -0.06 -0.19 0.02 -0.04 3.93 3.67 2kznA12 ARG 93 H -0.02 0.09 0.08 -0.55 8.46 8.05 2kznA12 ARG 93 HA -0.02 0.18 0.02 -0.75 4.34 3.77 2kznA12 ARG 93 HB2 -0.01 -0.09 0.14 -0.04 1.90 1.90 2kznA12 ARG 93 HB3 -0.01 0.07 -0.01 -0.04 1.80 1.81 2kznA12 ARG 93 HG2 -0.01 0.08 -0.03 -0.04 1.67 1.67 2kznA12 ARG 93 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.64 2kznA12 ARG 93 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 2kznA12 ARG 93 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 2kznA12 THR 94 H -0.02 -0.04 0.01 -0.55 8.28 7.69 2kznA12 THR 94 HA -0.01 0.19 0.32 -0.75 4.39 4.13 2kznA12 THR 94 HB -0.00 -0.13 0.16 -0.04 4.32 4.31 2kznA12 THR 94 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 2kznA12 ALA 95 H -0.02 -0.06 0.04 -0.55 8.40 7.81 2kznA12 ALA 95 HA 0.02 0.26 0.62 -0.75 4.34 4.48 2kznA12 ALA 95 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 2kznA12 ASP 96 H -0.08 -0.03 -0.04 -0.55 8.40 7.70 2kznA12 ASP 96 HA -1.16 0.09 0.16 -0.75 4.63 2.96 2kznA12 ASP 96 HB2 -0.11 -0.07 0.13 -0.04 2.71 2.61 2kznA12 ASP 96 HB3 -0.21 0.12 0.21 -0.04 2.70 2.78 2kznA12 SER 97 H -0.15 0.20 -0.87 -0.55 8.46 7.11 2kznA12 SER 97 HA -0.10 0.07 0.61 -0.75 4.49 4.31 2kznA12 SER 97 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 2kznA12 SER 97 HB3 -0.02 0.14 -0.02 -0.04 3.93 3.98 2kznA12 HIS 98 H -0.39 0.09 -0.29 -0.55 8.41 7.27 2kznA12 HIS 98 HA 0.06 0.10 0.32 -0.75 4.63 4.36 2kznA12 HIS 98 HB2 0.04 -0.04 0.01 -0.04 3.26 3.22 2kznA12 HIS 98 HB3 0.05 0.03 0.05 -0.04 3.20 3.29 2kznA12 HIS 98 HD2 0.02 0.13 -0.11 -0.04 6.97 6.97 2kznA12 HIS 98 HE1 0.03 0.02 -0.05 -0.04 7.75 7.71 2kznA12 LEU 99 H -0.21 0.25 -0.39 -0.55 8.37 7.46 2kznA12 LEU 99 HA 0.16 -0.09 0.29 -0.75 4.35 3.95 2kznA12 LEU 99 HB2 -0.09 0.47 0.24 -0.04 1.64 2.21 2kznA12 LEU 99 HB3 -0.01 -0.09 -0.01 -0.04 1.64 1.49 2kznA12 LEU 99 HG -0.20 0.28 0.18 -0.04 1.64 1.86 2kznA12 LEU 99 HD13 0.01 0.02 -0.13 -0.04 0.93 0.78 2kznA12 LEU 99 HD23 0.17 -0.04 -0.05 -0.04 0.89 0.94 2kznA12 GLY 100 H -0.20 0.54 0.21 -0.55 8.43 8.43 2kznA12 GLY 100 HA2 -0.39 0.06 0.45 -0.51 4.01 3.62 2kznA12 GLY 100 HA3 -0.23 0.12 0.56 -0.51 4.01 3.95 2kznA12 HIS 101 H -0.18 0.63 0.36 -0.55 8.41 8.67 2kznA12 HIS 101 HA -0.27 0.00 0.97 -0.75 4.63 4.59 2kznA12 HIS 101 HB2 -0.26 0.01 0.11 -0.04 3.26 3.08 2kznA12 HIS 101 HB3 -0.41 0.04 0.11 -0.04 3.20 2.89 2kznA12 HIS 101 HD2 -0.19 -0.00 0.07 -0.04 6.97 6.80 2kznA12 HIS 101 HE1 -0.09 0.08 0.01 -0.04 7.75 7.70 2kznA12 VAL 102 H -0.43 0.63 0.27 -0.55 8.24 8.15 2kznA12 VAL 102 HA -0.26 0.49 1.06 -0.75 4.13 4.67 2kznA12 VAL 102 HB -0.03 -0.12 -0.24 -0.04 2.12 1.69 2kznA12 VAL 102 HG13 -0.00 -0.03 -0.36 -0.04 0.97 0.53 2kznA12 VAL 102 HG23 -0.09 -0.03 -0.29 -0.04 0.95 0.51 2kznA12 PHE 103 H -0.00 0.24 0.35 -0.55 8.34 8.37 2kznA12 PHE 103 HA -0.03 0.17 0.99 -0.75 4.62 5.00 2kznA12 PHE 103 HB2 -0.02 0.03 0.10 -0.04 3.15 3.22 2kznA12 PHE 103 HB3 -0.03 -0.05 0.10 -0.04 3.06 3.03 2kznA12 PHE 103 HD2 -0.07 0.00 0.03 -0.04 7.28 7.20 2kznA12 PHE 103 HE2 -0.15 0.04 -0.03 -0.04 7.38 7.20 2kznA12 PHE 103 HZ -0.20 0.05 -0.04 -0.04 7.32 7.09 2kznA12 ASN 104 H 0.15 0.20 0.18 -0.55 8.53 8.51 2kznA12 ASN 104 HA 0.06 0.56 0.64 -0.75 4.76 5.26 2kznA12 ASN 104 HB2 0.05 -0.02 0.06 -0.04 2.88 2.93 2kznA12 ASN 104 HB3 0.04 0.06 0.15 -0.04 2.79 3.00 2kznA12 ASN 104 HD21 0.01 -0.06 -0.12 -0.04 7.03 6.82 2kznA12 ASN 104 HD22 0.02 0.12 -0.03 -0.04 7.74 7.82 2kznA12 ASP 105 H 0.13 -0.08 -0.43 -0.55 8.40 7.47 2kznA12 ASP 105 HA 0.03 0.14 0.60 -0.75 4.63 4.65 2kznA12 ASP 105 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.68 2kznA12 ASP 105 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.63 2kznA12 GLY 106 H 0.10 0.14 -0.33 -0.55 8.43 7.80 2kznA12 GLY 106 HA2 0.07 0.13 0.50 -0.51 4.01 4.21 2kznA12 GLY 106 HA3 0.10 -0.05 0.14 -0.51 4.01 3.69 2kznA12 PRO 107 HA 0.04 0.05 0.36 -0.51 4.44 4.39 2kznA12 PRO 107 HB2 0.05 -0.01 0.02 -0.04 2.28 2.29 2kznA12 PRO 107 HB3 0.03 0.01 0.04 -0.04 2.02 2.07 2kznA12 PRO 107 HG2 0.05 -0.01 0.06 -0.04 2.03 2.10 2kznA12 PRO 107 HG3 0.04 0.07 0.05 -0.04 2.03 2.14 2kznA12 PRO 107 HD2 0.10 0.06 0.14 -0.04 3.68 3.94 2kznA12 PRO 107 HD3 0.06 0.19 0.25 -0.04 3.65 4.11 2kznA12 GLY 108 H 0.04 0.25 0.20 -0.55 8.43 8.37 2kznA12 GLY 108 HA2 0.05 0.11 0.55 -0.51 4.01 4.21 2kznA12 GLY 108 HA3 0.05 0.16 0.38 -0.51 4.01 4.08 2kznA12 PRO 109 HA 0.01 0.10 0.43 -0.51 4.44 4.47 2kznA12 PRO 109 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 2kznA12 PRO 109 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2kznA12 PRO 109 HG2 -0.00 -0.03 0.16 -0.04 2.03 2.12 2kznA12 PRO 109 HG3 0.01 0.04 0.08 -0.04 2.03 2.13 2kznA12 PRO 109 HD2 0.02 0.42 0.35 -0.04 3.68 4.42 2kznA12 PRO 109 HD3 0.03 0.10 0.17 -0.04 3.65 3.91 2kznA12 ASN 110 H 0.01 0.14 -0.03 -0.55 8.53 8.10 2kznA12 ASN 110 HA 0.00 0.14 0.58 -0.75 4.76 4.73 2kznA12 ASN 110 HB2 -0.01 0.01 0.05 -0.04 2.88 2.90 2kznA12 ASN 110 HB3 0.00 -0.05 0.03 -0.04 2.79 2.73 2kznA12 ASN 110 HD21 -0.00 -0.02 -0.13 -0.04 7.03 6.84 2kznA12 ASN 110 HD22 -0.00 -0.01 -0.12 -0.04 7.74 7.57 2kznA12 GLY 111 H 0.02 -0.06 -0.31 -0.55 8.43 7.53 2kznA12 GLY 111 HA2 0.03 0.08 0.25 -0.51 4.01 3.85 2kznA12 GLY 111 HA3 0.02 0.14 0.66 -0.51 4.01 4.32 2kznA12 LEU 112 H 0.03 -0.10 -0.06 -0.55 8.37 7.69 2kznA12 LEU 112 HA 0.04 0.29 0.61 -0.75 4.35 4.53 2kznA12 LEU 112 HB2 0.02 -0.04 -0.17 -0.04 1.64 1.41 2kznA12 LEU 112 HB3 0.01 -0.07 -0.24 -0.04 1.64 1.30 2kznA12 LEU 112 HG 0.01 0.03 -0.45 -0.04 1.64 1.19 2kznA12 LEU 112 HD13 -0.01 -0.01 -0.22 -0.04 0.93 0.65 2kznA12 LEU 112 HD23 -0.00 0.05 -0.36 -0.04 0.89 0.54 2kznA12 ARG 113 H 0.05 0.00 0.16 -0.55 8.46 8.11 2kznA12 ARG 113 HA 0.10 0.29 0.70 -0.75 4.34 4.67 2kznA12 ARG 113 HB2 0.12 0.04 0.11 -0.04 1.90 2.14 2kznA12 ARG 113 HB3 0.16 -0.23 0.30 -0.04 1.80 1.99 2kznA12 ARG 113 HG2 0.09 0.12 -0.08 -0.04 1.67 1.76 2kznA12 ARG 113 HG3 0.11 -0.04 -0.05 -0.04 1.67 1.65 2kznA12 ARG 113 HD2 0.03 0.06 -0.53 -0.04 3.22 2.73 2kznA12 ARG 113 HD3 0.03 -0.01 -0.13 -0.04 3.22 3.07 2kznA12 TYR 114 H 0.16 0.59 0.05 -0.55 8.29 8.53 2kznA12 TYR 114 HA -0.02 -0.03 0.05 -0.75 4.56 3.81 2kznA12 TYR 114 HB2 -0.02 -0.00 -0.33 -0.04 3.06 2.67 2kznA12 TYR 114 HB3 0.03 -0.03 -0.13 -0.04 2.98 2.81 2kznA12 TYR 114 HD2 0.08 -0.03 -0.17 -0.04 7.15 6.99 2kznA12 TYR 114 HE2 0.09 -0.04 -0.20 -0.04 6.85 6.65 2kznA12 CYS 115 H -0.17 0.30 0.24 -0.55 8.50 8.32 2kznA12 CYS 115 HA -0.23 0.43 0.94 -0.75 4.58 4.97 2kznA12 CYS 115 HB2 -0.02 -0.09 -0.07 -0.04 2.97 2.75 2kznA12 CYS 115 HB3 -0.06 0.30 0.33 -0.04 2.97 3.49 2kznA12 ILE 116 H -0.22 0.35 0.15 -0.55 8.25 7.99 2kznA12 ILE 116 HA -0.16 0.16 0.78 -0.75 4.18 4.20 2kznA12 ILE 116 HB 0.04 -0.02 -0.07 -0.04 1.89 1.80 2kznA12 ILE 116 HG12 -0.79 0.00 -0.38 -0.04 1.49 0.28 2kznA12 ILE 116 HG13 -0.32 -0.05 -0.21 -0.04 1.21 0.59 2kznA12 ILE 116 HG23 0.01 0.07 -0.08 -0.04 0.93 0.90 2kznA12 ILE 116 HD13 -0.43 0.01 -0.42 -0.04 0.88 -0.01 2kznA12 ASN 117 H -0.04 0.57 0.33 -0.55 8.53 8.84 2kznA12 ASN 117 HA 0.02 0.12 0.44 -0.75 4.76 4.59 2kznA12 ASN 117 HB2 0.02 0.04 0.26 -0.04 2.88 3.16 2kznA12 ASN 117 HB3 0.03 -0.13 0.06 -0.04 2.79 2.71 2kznA12 ASN 117 HD21 0.04 0.04 -0.04 -0.04 7.03 7.02 2kznA12 ASN 117 HD22 -0.02 0.02 -0.09 -0.04 7.74 7.62 2kznA12 SER 118 H 0.02 0.29 0.27 -0.55 8.46 8.50 2kznA12 SER 118 HA -0.09 0.11 0.40 -0.75 4.49 4.16 2kznA12 SER 118 HB2 -0.23 0.13 0.21 -0.04 3.95 4.02 2kznA12 SER 118 HB3 -0.30 -0.10 0.16 -0.04 3.93 3.64 2kznA12 ALA 119 H 0.04 0.10 -0.22 -0.55 8.40 7.78 2kznA12 ALA 119 HA 0.19 0.10 0.51 -0.75 4.34 4.38 2kznA12 ALA 119 HB3 0.14 0.00 -0.02 -0.04 1.41 1.49 2kznA12 ALA 120 H 0.04 0.27 -0.43 -0.55 8.40 7.74 2kznA12 ALA 120 HA 0.01 -0.01 0.50 -0.75 4.34 4.08 2kznA12 ALA 120 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 2kznA12 LEU 121 H 0.04 0.17 -0.35 -0.55 8.37 7.68 2kznA12 LEU 121 HA 0.07 0.10 0.15 -0.75 4.35 3.91 2kznA12 LEU 121 HB2 -0.04 0.12 0.02 -0.04 1.64 1.70 2kznA12 LEU 121 HB3 0.02 -0.10 -0.11 -0.04 1.64 1.41 2kznA12 LEU 121 HG 0.01 0.30 -0.14 -0.04 1.64 1.77 2kznA12 LEU 121 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.61 2kznA12 LEU 121 HD23 0.13 -0.04 -0.34 -0.04 0.89 0.60 2kznA12 ARG 122 H 0.13 0.12 0.19 -0.55 8.46 8.35 2kznA12 ARG 122 HA -0.09 0.13 0.80 -0.75 4.34 4.42 2kznA12 ARG 122 HB2 -0.05 0.01 -0.10 -0.04 1.90 1.72 2kznA12 ARG 122 HB3 -0.03 -0.10 0.00 -0.04 1.80 1.63 2kznA12 ARG 122 HG2 -0.13 -0.02 -0.09 -0.04 1.67 1.38 2kznA12 ARG 122 HG3 -0.26 0.10 -0.30 -0.04 1.67 1.17 2kznA12 ARG 122 HD2 -0.46 -0.01 0.11 -0.04 3.22 2.83 2kznA12 ARG 122 HD3 -0.15 -0.01 0.02 -0.04 3.22 3.03 2kznA12 PHE 123 H -0.09 0.16 0.07 -0.55 8.34 7.93 2kznA12 PHE 123 HA 0.04 0.32 0.73 -0.75 4.62 4.95 2kznA12 PHE 123 HB2 0.04 0.00 -0.02 -0.04 3.15 3.14 2kznA12 PHE 123 HB3 0.34 0.09 0.05 -0.04 3.06 3.50 2kznA12 PHE 123 HD2 0.11 0.03 0.02 -0.04 7.28 7.40 2kznA12 PHE 123 HE2 -0.05 0.01 0.04 -0.04 7.38 7.33 2kznA12 PHE 123 HZ -0.30 0.01 0.03 -0.04 7.32 7.02 2kznA12 VAL 124 H -0.04 0.52 0.16 -0.55 8.24 8.33 2kznA12 VAL 124 HA -0.02 0.19 0.68 -0.75 4.13 4.22 2kznA12 VAL 124 HB -0.06 -0.12 0.06 -0.04 2.12 1.96 2kznA12 VAL 124 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 2kznA12 VAL 124 HG23 -0.06 0.08 -0.28 -0.04 0.95 0.65 2kznA12 PRO 125 HA -0.11 0.52 0.68 -0.51 4.44 5.02 2kznA12 PRO 125 HB2 0.23 -0.15 0.07 -0.04 2.28 2.39 2kznA12 PRO 125 HB3 0.08 0.13 0.05 -0.04 2.02 2.25 2kznA12 PRO 125 HG2 0.12 -0.13 0.04 -0.04 2.03 2.02 2kznA12 PRO 125 HG3 0.13 0.11 0.02 -0.04 2.03 2.24 2kznA12 PRO 125 HD2 0.06 0.14 0.12 -0.04 3.68 3.95 2kznA12 PRO 125 HD3 0.15 0.20 -0.15 -0.04 3.65 3.81 2kznA12 LYS 126 H -0.21 0.33 0.21 -0.55 8.42 8.20 2kznA12 LYS 126 HA -0.07 0.03 0.39 -0.75 4.32 3.92 2kznA12 LYS 126 HB2 -0.30 0.05 0.07 -0.04 1.87 1.64 2kznA12 LYS 126 HB3 -0.07 0.04 0.08 -0.04 1.79 1.80 2kznA12 LYS 126 HG2 -0.07 -0.03 0.07 -0.04 1.46 1.39 2kznA12 LYS 126 HG3 -0.21 0.02 0.06 -0.04 1.46 1.29 2kznA12 LYS 126 HD2 0.09 0.02 0.01 -0.04 1.69 1.77 2kznA12 LYS 126 HD3 0.07 0.03 -0.00 -0.04 1.68 1.73 2kznA12 LYS 126 HE2 -0.11 -0.01 -0.01 -0.04 2.99 2.82 2kznA12 LYS 126 HE3 -0.02 0.06 -0.00 -0.04 2.99 2.98 2kznA12 HIS 127 H -0.27 0.09 -0.34 -0.55 8.41 7.35 2kznA12 HIS 127 HA -0.00 0.11 0.37 -0.75 4.63 4.36 2kznA12 HIS 127 HB2 -0.00 0.02 -0.02 -0.04 3.26 3.22 2kznA12 HIS 127 HB3 -0.00 0.08 0.03 -0.04 3.20 3.26 2kznA12 HIS 127 HD2 -0.00 0.05 0.00 -0.04 6.97 6.97 2kznA12 HIS 127 HE1 -0.01 0.03 0.02 -0.04 7.75 7.74 2kznA12 LYS 128 H 0.07 0.31 -0.31 -0.55 8.42 7.93 2kznA12 LYS 128 HA 0.04 0.16 0.63 -0.75 4.32 4.41 2kznA12 LYS 128 HB2 0.03 0.06 0.04 -0.04 1.87 1.97 2kznA12 LYS 128 HB3 0.01 0.03 0.01 -0.04 1.79 1.81 2kznA12 LYS 128 HG2 0.06 -0.09 -0.10 -0.04 1.46 1.29 2kznA12 LYS 128 HG3 0.03 0.06 -0.00 -0.04 1.46 1.50 2kznA12 LYS 128 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2kznA12 LYS 128 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 2kznA12 LYS 128 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.87 2kznA12 LYS 128 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 2kznA12 LEU 129 H 0.01 0.27 -0.21 -0.55 8.37 7.89 2kznA12 LEU 129 HA 0.04 0.13 0.20 -0.75 4.35 3.97 2kznA12 LEU 129 HB2 0.04 0.03 0.13 -0.04 1.64 1.81 2kznA12 LEU 129 HB3 0.11 -0.10 -0.07 -0.04 1.64 1.53 2kznA12 LEU 129 HG -0.05 0.25 -0.44 -0.04 1.64 1.36 2kznA12 LEU 129 HD13 -0.13 -0.07 -0.08 -0.04 0.93 0.61 2kznA12 LEU 129 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 2kznA12 LYS 130 H 0.05 0.50 -0.17 -0.55 8.42 8.24 2kznA12 LYS 130 HA 0.17 -0.08 0.37 -0.75 4.32 4.02 2kznA12 LYS 130 HB2 -0.11 0.03 0.07 -0.04 1.87 1.82 2kznA12 LYS 130 HB3 -0.07 -0.03 0.10 -0.04 1.79 1.76 2kznA12 LYS 130 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.37 2kznA12 LYS 130 HG3 0.01 0.08 0.02 -0.04 1.46 1.53 2kznA12 LYS 130 HD2 0.02 0.10 0.02 -0.04 1.69 1.79 2kznA12 LYS 130 HD3 0.01 0.00 -0.32 -0.04 1.68 1.34 2kznA12 LYS 130 HE2 -0.05 -0.03 -0.08 -0.04 2.99 2.79 2kznA12 LYS 130 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2kznA12 GLU 131 H 0.05 0.09 -0.74 -0.55 8.60 7.46 2kznA12 GLU 131 HA 0.05 0.13 0.76 -0.75 4.29 4.48 2kznA12 GLU 131 HB2 0.03 0.18 0.12 -0.04 2.09 2.38 2kznA12 GLU 131 HB3 0.03 -0.01 0.04 -0.04 1.99 2.00 2kznA12 GLU 131 HG2 0.03 0.01 -0.02 -0.04 2.34 2.32 2kznA12 GLU 131 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 2kznA12 GLU 132 H 0.06 0.22 -0.10 -0.55 8.60 8.23 2kznA12 GLU 132 HA 0.02 0.12 0.36 -0.75 4.29 4.05 2kznA12 GLU 132 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 2kznA12 GLU 132 HB3 0.02 -0.07 -0.01 -0.04 1.99 1.89 2kznA12 GLU 132 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2kznA12 GLU 132 HG3 0.00 0.01 0.12 -0.04 2.34 2.44 2kznA12 GLY 133 H 0.10 0.14 -0.34 -0.55 8.43 7.78 2kznA12 GLY 133 HA2 -0.04 0.01 0.29 -0.51 4.01 3.77 2kznA12 GLY 133 HA3 -0.01 0.22 0.76 -0.51 4.01 4.46 2kznA12 TYR 134 H 0.27 0.27 0.07 -0.55 8.29 8.35 2kznA12 TYR 134 HA 0.05 -0.05 0.25 -0.75 4.56 4.06 2kznA12 TYR 134 HB2 0.04 -0.03 -0.01 -0.04 3.06 3.01 2kznA12 TYR 134 HB3 0.02 0.02 -0.15 -0.04 2.98 2.83 2kznA12 TYR 134 HD2 0.02 0.02 -0.08 -0.04 7.15 7.06 2kznA12 TYR 134 HE2 0.01 0.06 -0.03 -0.04 6.85 6.85 2kznA12 GLU 135 H -0.58 0.15 -0.49 -0.55 8.60 7.13 2kznA12 GLU 135 HA -0.12 0.03 0.30 -0.75 4.29 3.74 2kznA12 GLU 135 HB2 -0.26 0.06 -0.04 -0.04 2.09 1.80 2kznA12 GLU 135 HB3 -0.26 0.06 0.04 -0.04 1.99 1.78 2kznA12 GLU 135 HG2 -0.48 0.03 -0.03 -0.04 2.34 1.83 2kznA12 GLU 135 HG3 -1.05 -0.08 -0.02 -0.04 2.34 1.15 2kznA12 SER 136 H -0.02 0.45 -0.51 -0.55 8.46 7.83 2kznA12 SER 136 HA 0.03 0.10 0.48 -0.75 4.49 4.35 2kznA12 SER 136 HB2 0.01 0.09 0.12 -0.04 3.95 4.13 2kznA12 SER 136 HB3 0.05 -0.04 0.04 -0.04 3.93 3.94 2kznA12 TYR 137 H 0.15 0.13 -0.06 -0.55 8.29 7.96 2kznA12 TYR 137 HA 0.01 0.19 0.83 -0.75 4.56 4.84 2kznA12 TYR 137 HB2 -0.06 0.03 -0.06 -0.04 3.06 2.93 2kznA12 TYR 137 HB3 -0.02 -0.06 0.14 -0.04 2.98 3.00 2kznA12 TYR 137 HD2 -0.12 -0.00 -0.02 -0.04 7.15 6.96 2kznA12 TYR 137 HE2 -0.46 -0.00 -0.00 -0.04 6.85 6.34 2kznA12 LEU 138 H 0.18 0.33 0.21 -0.55 8.37 8.54 2kznA12 LEU 138 HA -0.13 0.01 0.12 -0.75 4.35 3.59 2kznA12 LEU 138 HB2 0.29 0.05 -0.01 -0.04 1.64 1.93 2kznA12 LEU 138 HB3 0.14 0.05 0.03 -0.04 1.64 1.82 2kznA12 LEU 138 HG 0.17 0.00 0.04 -0.04 1.64 1.81 2kznA12 LEU 138 HD13 0.27 -0.07 0.11 -0.04 0.93 1.20 2kznA12 LEU 138 HD23 0.07 0.01 0.02 -0.04 0.89 0.94 2kznA12 HIS 139 H 0.12 0.09 -0.51 -0.55 8.41 7.56 2kznA12 HIS 139 HA 0.01 0.17 0.77 -0.75 4.63 4.83 2kznA12 HIS 139 HB2 -0.02 -0.12 0.04 -0.04 3.26 3.12 2kznA12 HIS 139 HB3 -0.03 0.30 0.10 -0.04 3.20 3.53 2kznA12 HIS 139 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 2kznA12 HIS 139 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 2kznA12 LEU 140 H 0.05 0.10 -0.25 -0.55 8.37 7.73 2kznA12 LEU 140 HA -0.11 0.06 0.25 -0.75 4.35 3.80 2kznA12 LEU 140 HB2 0.03 0.03 0.12 -0.04 1.64 1.78 2kznA12 LEU 140 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.55 2kznA12 LEU 140 HG 0.09 0.10 0.07 -0.04 1.64 1.85 2kznA12 LEU 140 HD13 0.06 0.03 0.09 -0.04 0.93 1.07 2kznA12 LEU 140 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 2kznA12 PHE 141 H -0.09 0.55 -0.04 -0.55 8.34 8.21 2kznA12 PHE 141 HA -0.17 0.04 0.34 -0.75 4.62 4.07 2kznA12 PHE 141 HB2 -0.71 -0.05 0.03 -0.04 3.15 2.38 2kznA12 PHE 141 HB3 -0.79 0.00 -0.13 -0.04 3.06 2.10 2kznA12 PHE 141 HD2 -0.16 0.01 -0.11 -0.04 7.28 6.97 2kznA12 PHE 141 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 2kznA12 PHE 141 HZ 0.03 0.06 -0.05 -0.04 7.32 7.33 2kznA12 ASN 142 H -0.09 0.14 -0.66 -0.55 8.53 7.38 2kznA12 ASN 142 HA -0.11 -0.04 0.61 -0.75 4.76 4.47 2kznA12 ASN 142 HB2 -0.00 -0.02 0.11 -0.04 2.88 2.93 2kznA12 ASN 142 HB3 -0.05 0.15 0.22 -0.04 2.79 3.07 2kznA12 ASN 142 HD21 0.03 0.03 0.10 -0.04 7.03 7.15 2kznA12 ASN 142 HD22 0.03 -0.04 0.04 -0.04 7.74 7.74 2kznA12 LYS 143 H -0.21 0.39 0.12 -0.55 8.42 8.17 2kznA12 LYS 143 HA -0.13 0.17 0.45 -0.75 4.32 4.06 2kznA12 LYS 143 HB2 -0.10 -0.06 0.09 -0.04 1.87 1.75 2kznA12 LYS 143 HB3 -0.15 0.10 0.05 -0.04 1.79 1.74 2kznA12 LYS 143 HG2 -0.26 0.13 0.14 -0.04 1.46 1.44 2kznA12 LYS 143 HG3 -0.13 -0.06 -0.10 -0.04 1.46 1.12 2kznA12 LYS 143 HD2 -0.11 -0.04 0.00 -0.04 1.69 1.51 2kznA12 LYS 143 HD3 -0.17 0.03 0.04 -0.04 1.68 1.53 2kznA12 LYS 143 HE2 -0.12 -0.02 0.01 -0.04 2.99 2.82 2kznA12 LYS 143 HE3 -0.25 0.03 0.04 -0.04 2.99 2.76 2kznA12 LEU 144 H -0.09 -0.00 -0.28 -0.55 8.37 7.46 2kznA12 LEU 144 HA -0.04 0.01 0.42 -0.75 4.35 3.99 2kznA12 LEU 144 HB2 -0.05 -0.02 0.06 -0.04 1.64 1.59 2kznA12 LEU 144 HB3 -0.02 0.01 0.05 -0.04 1.64 1.64 2kznA12 LEU 144 HG -0.01 0.02 -0.33 -0.04 1.64 1.28 2kznA12 LEU 144 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.82 2kznA12 LEU 144 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.72 2kznA12 GLU 145 H -0.00 0.13 0.15 -0.55 8.60 8.33 2kznA12 GLU 145 HA 0.03 0.14 0.53 -0.75 4.29 4.23 2kznA12 GLU 145 HB2 -0.00 0.10 0.11 -0.04 2.09 2.26 2kznA12 GLU 145 HB3 0.02 -0.04 0.22 -0.04 1.99 2.15 2kznA12 GLU 145 HG2 0.04 -0.07 -0.09 -0.04 2.34 2.18 2kznA12 GLU 145 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33 2kznA12 HIS 146 H 0.11 0.40 0.01 -0.55 8.41 8.39 2kznA12 HIS 146 HA 0.03 0.13 0.77 -0.75 4.63 4.82 2kznA12 HIS 146 HB2 0.01 -0.01 -0.14 -0.04 3.26 3.07 2kznA12 HIS 146 HB3 0.01 0.02 0.14 -0.04 3.20 3.32 2kznA12 HIS 146 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 2kznA12 HIS 146 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2kznA12 HIS 147 H 0.11 0.19 -0.15 -0.55 8.41 8.02 2kznA12 HIS 147 HA -0.04 0.13 0.23 -0.75 4.63 4.20 2kznA12 HIS 147 HB2 -0.01 0.02 -0.00 -0.04 3.26 3.23 2kznA12 HIS 147 HB3 -0.03 0.01 0.04 -0.04 3.20 3.18 2kznA12 HIS 147 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.90 2kznA12 HIS 147 HE1 -0.01 -0.00 0.00 -0.04 7.75 7.70