============================================================================= 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 -14.488 10.089 17.406 -99.200 -91.000 TYR 17 0.840 -2.027 14.951 -0.702 -99.200 -91.000 PHE 29 1.000 2.647 1.182 16.131 -99.200 -91.000 TYR 33 0.840 3.564 -7.724 17.957 -99.200 -91.000 TRP 34 1.040 9.161 -3.268 13.695 -99.200 -91.000 TRP6 34 1.020 9.096 -2.611 11.426 -99.200 -91.000 HIS 36 0.900 4.342 -11.284 12.958 -99.200 -91.000 TYR 42 0.840 1.292 -6.021 4.772 -99.200 -91.000 PHE 52 1.000 1.399 -3.828 -1.687 -99.200 -91.000 PHE 58 1.000 11.741 -9.190 -0.013 -99.200 -91.000 TRP 64 1.040 7.962 4.536 4.200 -99.200 -91.000 TRP6 64 1.020 7.749 6.113 2.459 -99.200 -91.000 PHE 67 1.000 4.147 -5.142 0.842 -99.200 -91.000 HIS 83 0.900 13.608 15.681 -9.500 -99.200 -91.000 HIS 98 0.900 -5.848 7.133 -1.069 -99.200 -91.000 HIS 101 0.900 9.002 5.700 -3.101 -99.200 -91.000 PHE 103 1.000 15.953 2.252 -7.234 -99.200 -91.000 TYR 114 0.840 5.008 -3.621 -6.471 -99.200 -91.000 PHE 123 1.000 1.344 -4.675 9.344 -99.200 -91.000 HIS 127 0.900 -12.916 -11.041 14.731 -99.200 -91.000 TYR 134 0.840 -18.533 -10.907 3.880 -99.200 -91.000 TYR 137 0.840 -11.584 -6.058 1.884 -99.200 -91.000 HIS 139 0.900 -11.998 -14.998 -4.933 -99.200 -91.000 PHE 141 1.000 -5.610 -14.271 5.185 -99.200 -91.000 HIS 146 0.900 -7.402 -23.398 -0.503 -99.200 -91.000 HIS 147 0.900 -5.497 -31.230 -3.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kznA7 MET 1 HA -0.05 -0.09 0.20 -0.75 4.52 3.82 2kznA7 MET 1 HB2 -0.09 0.00 -0.02 -0.04 2.15 1.99 2kznA7 MET 1 HB3 -0.11 -0.02 0.01 -0.04 2.03 1.87 2kznA7 MET 1 HG2 -0.04 0.01 0.03 -0.04 2.63 2.59 2kznA7 MET 1 HG3 -0.06 0.01 0.01 -0.04 2.56 2.48 2kznA7 MET 1 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 2kznA7 ALA 2 H -0.08 0.13 0.15 -0.55 8.40 8.06 2kznA7 ALA 2 HA -0.10 0.18 0.56 -0.75 4.34 4.23 2kznA7 ALA 2 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.36 2kznA7 TYR 3 H 0.09 0.20 0.08 -0.55 8.29 8.10 2kznA7 TYR 3 HA 0.00 0.10 0.66 -0.75 4.56 4.57 2kznA7 TYR 3 HB2 0.00 0.00 0.21 -0.04 3.06 3.23 2kznA7 TYR 3 HB3 0.00 0.03 0.09 -0.04 2.98 3.06 2kznA7 TYR 3 HD2 0.00 -0.00 0.02 -0.04 7.15 7.13 2kznA7 TYR 3 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 2kznA7 ASN 4 H 0.02 0.36 0.24 -0.55 8.53 8.60 2kznA7 ASN 4 HA 0.05 0.26 0.73 -0.75 4.76 5.05 2kznA7 ASN 4 HB2 0.01 -0.06 0.09 -0.04 2.88 2.87 2kznA7 ASN 4 HB3 0.02 -0.09 0.18 -0.04 2.79 2.85 2kznA7 ASN 4 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 2kznA7 ASN 4 HD22 0.01 0.06 -0.02 -0.04 7.74 7.75 2kznA7 LYS 5 H 0.02 0.23 0.16 -0.55 8.42 8.28 2kznA7 LYS 5 HA 0.03 0.13 0.43 -0.75 4.32 4.15 2kznA7 LYS 5 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 2kznA7 LYS 5 HB3 0.01 0.11 0.09 -0.04 1.79 1.96 2kznA7 LYS 5 HG2 0.01 0.09 0.06 -0.04 1.46 1.58 2kznA7 LYS 5 HG3 0.02 0.05 0.05 -0.04 1.46 1.53 2kznA7 LYS 5 HD2 0.03 -0.15 0.10 -0.04 1.69 1.62 2kznA7 LYS 5 HD3 0.02 0.00 0.10 -0.04 1.68 1.76 2kznA7 LYS 5 HE2 0.01 0.05 0.03 -0.04 2.99 3.04 2kznA7 LYS 5 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 2kznA7 GLU 6 H 0.01 0.05 -0.14 -0.55 8.60 7.97 2kznA7 GLU 6 HA -0.00 0.13 0.37 -0.75 4.29 4.04 2kznA7 GLU 6 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.09 2kznA7 GLU 6 HB3 -0.01 0.08 0.02 -0.04 1.99 2.04 2kznA7 GLU 6 HG2 0.00 -0.07 0.08 -0.04 2.34 2.30 2kznA7 GLU 6 HG3 -0.00 0.06 0.04 -0.04 2.34 2.40 2kznA7 GLU 7 H -0.00 0.08 -0.12 -0.55 8.60 8.01 2kznA7 GLU 7 HA -0.02 0.10 0.52 -0.75 4.29 4.13 2kznA7 GLU 7 HB2 -0.04 0.03 0.19 -0.04 2.09 2.23 2kznA7 GLU 7 HB3 -0.06 0.04 0.03 -0.04 1.99 1.97 2kznA7 GLU 7 HG2 -0.07 0.06 0.11 -0.04 2.34 2.40 2kznA7 GLU 7 HG3 -0.04 0.03 0.05 -0.04 2.34 2.34 2kznA7 LYS 8 H 0.02 0.41 -0.08 -0.55 8.42 8.21 2kznA7 LYS 8 HA 0.06 0.04 0.41 -0.75 4.32 4.07 2kznA7 LYS 8 HB2 0.09 0.03 0.07 -0.04 1.87 2.02 2kznA7 LYS 8 HB3 0.04 0.01 0.18 -0.04 1.79 1.97 2kznA7 LYS 8 HG2 0.04 0.03 -0.06 -0.04 1.46 1.42 2kznA7 LYS 8 HG3 0.03 0.01 -0.21 -0.04 1.46 1.25 2kznA7 LYS 8 HD2 0.09 -0.02 -0.03 -0.04 1.69 1.69 2kznA7 LYS 8 HD3 0.04 0.02 -0.04 -0.04 1.68 1.66 2kznA7 LYS 8 HE2 0.11 -0.03 0.05 -0.04 2.99 3.07 2kznA7 LYS 8 HE3 0.09 0.01 -0.01 -0.04 2.99 3.04 2kznA7 ILE 9 H 0.01 0.56 -0.07 -0.55 8.25 8.20 2kznA7 ILE 9 HA -0.01 0.03 0.44 -0.75 4.18 3.89 2kznA7 ILE 9 HB -0.01 0.10 0.14 -0.04 1.89 2.09 2kznA7 ILE 9 HG12 0.00 0.05 0.18 -0.04 1.49 1.68 2kznA7 ILE 9 HG13 -0.01 0.13 0.13 -0.04 1.21 1.41 2kznA7 ILE 9 HG23 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2kznA7 ILE 9 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 2kznA7 LYS 10 H -0.00 0.32 -0.29 -0.55 8.42 7.90 2kznA7 LYS 10 HA -0.02 0.02 0.41 -0.75 4.32 3.97 2kznA7 LYS 10 HB2 -0.01 0.15 0.20 -0.04 1.87 2.17 2kznA7 LYS 10 HB3 -0.01 0.04 0.27 -0.04 1.79 2.05 2kznA7 LYS 10 HG2 -0.01 -0.00 -0.20 -0.04 1.46 1.21 2kznA7 LYS 10 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 2kznA7 LYS 10 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2kznA7 LYS 10 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 2kznA7 LYS 10 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2kznA7 LYS 10 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 2kznA7 SER 11 H 0.00 0.53 -0.08 -0.55 8.46 8.37 2kznA7 SER 11 HA 0.01 0.04 0.39 -0.75 4.49 4.17 2kznA7 SER 11 HB2 0.00 0.01 0.11 -0.04 3.95 4.04 2kznA7 SER 11 HB3 0.02 0.08 0.10 -0.04 3.93 4.09 2kznA7 LEU 12 H 0.01 0.50 -0.08 -0.55 8.37 8.25 2kznA7 LEU 12 HA 0.02 0.04 0.53 -0.75 4.35 4.18 2kznA7 LEU 12 HB2 0.02 0.11 0.13 -0.04 1.64 1.85 2kznA7 LEU 12 HB3 -0.00 0.04 0.16 -0.04 1.64 1.80 2kznA7 LEU 12 HG -0.01 -0.07 -0.19 -0.04 1.64 1.33 2kznA7 LEU 12 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 2kznA7 LEU 12 HD23 -0.02 -0.03 -0.20 -0.04 0.89 0.60 2kznA7 ASN 13 H 0.00 0.56 -0.34 -0.55 8.53 8.21 2kznA7 ASN 13 HA 0.05 -0.08 0.49 -0.75 4.76 4.46 2kznA7 ASN 13 HB2 -0.01 0.25 0.22 -0.04 2.88 3.30 2kznA7 ASN 13 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.68 2kznA7 ASN 13 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.94 2kznA7 ASN 13 HD22 -0.05 -0.00 -0.01 -0.04 7.74 7.64 2kznA7 ARG 14 H 0.02 0.36 -0.24 -0.55 8.46 8.05 2kznA7 ARG 14 HA 0.07 0.01 0.39 -0.75 4.34 4.05 2kznA7 ARG 14 HB2 0.02 -0.01 0.13 -0.04 1.90 2.01 2kznA7 ARG 14 HB3 0.02 0.26 0.14 -0.04 1.80 2.18 2kznA7 ARG 14 HG2 0.03 0.01 -0.09 -0.04 1.67 1.58 2kznA7 ARG 14 HG3 0.04 -0.03 0.07 -0.04 1.67 1.70 2kznA7 ARG 14 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2kznA7 ARG 14 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 2kznA7 MET 15 H 0.04 0.24 -0.54 -0.55 8.47 7.66 2kznA7 MET 15 HA 0.04 0.09 0.59 -0.75 4.52 4.48 2kznA7 MET 15 HB2 0.02 -0.01 0.08 -0.04 2.15 2.21 2kznA7 MET 15 HB3 0.02 0.18 0.23 -0.04 2.03 2.42 2kznA7 MET 15 HG2 0.01 -0.00 0.01 -0.04 2.63 2.61 2kznA7 MET 15 HG3 0.01 -0.01 -0.16 -0.04 2.56 2.35 2kznA7 MET 15 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2kznA7 GLN 16 H 0.04 0.64 0.16 -0.55 8.47 8.77 2kznA7 GLN 16 HA 0.00 -0.00 0.21 -0.75 4.36 3.81 2kznA7 GLN 16 HB2 0.06 -0.03 0.09 -0.04 2.15 2.23 2kznA7 GLN 16 HB3 0.03 0.01 0.03 -0.04 2.02 2.04 2kznA7 GLN 16 HG2 -0.00 0.13 -0.07 -0.04 2.40 2.42 2kznA7 GLN 16 HG3 0.01 0.21 0.05 -0.04 2.39 2.62 2kznA7 GLN 16 HE21 -0.11 -0.21 0.04 -0.04 6.97 6.65 2kznA7 GLN 16 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 2kznA7 TYR 17 H 0.17 0.41 0.05 -0.55 8.29 8.38 2kznA7 TYR 17 HA 0.05 0.10 0.51 -0.75 4.56 4.46 2kznA7 TYR 17 HB2 0.05 -0.05 0.13 -0.04 3.06 3.15 2kznA7 TYR 17 HB3 0.03 0.09 0.03 -0.04 2.98 3.09 2kznA7 TYR 17 HD2 0.04 0.01 -0.07 -0.04 7.15 7.10 2kznA7 TYR 17 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 2kznA7 GLU 18 H 0.13 0.27 -0.43 -0.55 8.60 8.02 2kznA7 GLU 18 HA 0.03 0.00 0.42 -0.75 4.29 3.99 2kznA7 GLU 18 HB2 0.06 0.11 0.15 -0.04 2.09 2.37 2kznA7 GLU 18 HB3 0.05 0.31 0.12 -0.04 1.99 2.43 2kznA7 GLU 18 HG2 0.04 -0.00 0.01 -0.04 2.34 2.34 2kznA7 GLU 18 HG3 0.05 -0.07 -0.26 -0.04 2.34 2.02 2kznA7 VAL 19 H 0.03 0.25 -0.55 -0.55 8.24 7.43 2kznA7 VAL 19 HA 0.12 0.01 0.22 -0.75 4.13 3.73 2kznA7 VAL 19 HB -0.05 0.10 0.19 -0.04 2.12 2.32 2kznA7 VAL 19 HG13 -0.15 0.06 -0.04 -0.04 0.97 0.80 2kznA7 VAL 19 HG23 0.04 0.04 -0.19 -0.04 0.95 0.80 2kznA7 THR 20 H -0.04 0.67 0.17 -0.55 8.28 8.53 2kznA7 THR 20 HA -0.00 0.00 0.35 -0.75 4.39 3.98 2kznA7 THR 20 HB -0.05 0.05 0.12 -0.04 4.32 4.39 2kznA7 THR 20 HG23 0.02 -0.06 -0.24 -0.04 1.22 0.90 2kznA7 GLN 21 H -0.13 0.33 -0.31 -0.55 8.47 7.81 2kznA7 GLN 21 HA -0.13 0.07 0.39 -0.75 4.36 3.94 2kznA7 GLN 21 HB2 -0.30 0.12 0.14 -0.04 2.15 2.07 2kznA7 GLN 21 HB3 -0.23 -0.07 0.00 -0.04 2.02 1.68 2kznA7 GLN 21 HG2 -0.81 0.05 0.11 -0.04 2.40 1.70 2kznA7 GLN 21 HG3 -1.45 -0.08 0.01 -0.04 2.39 0.84 2kznA7 GLN 21 HE21 -0.17 0.01 0.01 -0.04 6.97 6.79 2kznA7 GLN 21 HE22 -0.09 -0.02 -0.01 -0.04 7.69 7.53 2kznA7 ASN 22 H -0.03 0.29 -0.11 -0.55 8.53 8.14 2kznA7 ASN 22 HA -0.03 0.09 0.40 -0.75 4.76 4.47 2kznA7 ASN 22 HB2 -0.02 -0.08 0.09 -0.04 2.88 2.83 2kznA7 ASN 22 HB3 0.01 0.20 0.15 -0.04 2.79 3.11 2kznA7 ASN 22 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2kznA7 ASN 22 HD22 0.00 -0.04 0.00 -0.04 7.74 7.66 2kznA7 ASN 23 H 0.09 0.20 -0.36 -0.55 8.53 7.91 2kznA7 ASN 23 HA 0.41 0.18 0.33 -0.75 4.76 4.93 2kznA7 ASN 23 HB2 -0.02 0.14 0.07 -0.04 2.88 3.03 2kznA7 ASN 23 HB3 -0.05 -0.09 0.20 -0.04 2.79 2.82 2kznA7 ASN 23 HD21 0.10 -0.03 0.02 -0.04 7.03 7.08 2kznA7 ASN 23 HD22 -0.17 -0.05 -0.01 -0.04 7.74 7.47 2kznA7 GLY 24 H 0.14 0.13 -0.02 -0.55 8.43 8.13 2kznA7 GLY 24 HA2 0.08 0.12 0.62 -0.51 4.01 4.32 2kznA7 GLY 24 HA3 0.09 0.00 0.21 -0.51 4.01 3.80 2kznA7 THR 25 H 0.09 0.24 0.15 -0.55 8.28 8.21 2kznA7 THR 25 HA 0.18 -0.02 0.28 -0.75 4.39 4.08 2kznA7 THR 25 HB 0.69 0.17 -0.01 -0.04 4.32 5.13 2kznA7 THR 25 HG23 0.07 0.00 -0.21 -0.04 1.22 1.04 2kznA7 GLU 26 H 0.06 0.06 0.11 -0.55 8.60 8.29 2kznA7 GLU 26 HA -0.02 0.19 0.80 -0.75 4.29 4.51 2kznA7 GLU 26 HB2 -0.08 0.09 0.06 -0.04 2.09 2.12 2kznA7 GLU 26 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 2kznA7 GLU 26 HG2 -0.03 -0.13 0.04 -0.04 2.34 2.18 2kznA7 GLU 26 HG3 -0.12 0.05 -0.23 -0.04 2.34 1.99 2kznA7 PRO 27 HA -0.13 0.11 0.54 -0.51 4.44 4.45 2kznA7 PRO 27 HB2 -0.14 0.11 0.01 -0.04 2.28 2.22 2kznA7 PRO 27 HB3 -0.09 0.00 0.10 -0.04 2.02 1.99 2kznA7 PRO 27 HG2 -0.12 0.01 0.10 -0.04 2.03 1.98 2kznA7 PRO 27 HG3 -0.07 0.02 0.08 -0.04 2.03 2.02 2kznA7 PRO 27 HD2 -0.07 0.04 0.22 -0.04 3.68 3.83 2kznA7 PRO 27 HD3 -0.05 0.15 0.14 -0.04 3.65 3.85 2kznA7 PRO 28 HA -0.50 0.07 0.48 -0.51 4.44 3.97 2kznA7 PRO 28 HB2 -0.97 -0.06 0.01 -0.04 2.28 1.22 2kznA7 PRO 28 HB3 -0.94 0.00 0.12 -0.04 2.02 1.17 2kznA7 PRO 28 HG2 -0.44 0.06 0.10 -0.04 2.03 1.70 2kznA7 PRO 28 HG3 -0.27 0.08 0.11 -0.04 2.03 1.92 2kznA7 PRO 28 HD2 -0.25 0.05 0.21 -0.04 3.68 3.65 2kznA7 PRO 28 HD3 -0.15 0.29 0.30 -0.04 3.65 4.05 2kznA7 PHE 29 H -0.40 0.12 0.15 -0.55 8.34 7.66 2kznA7 PHE 29 HA -0.13 0.15 0.23 -0.75 4.62 4.13 2kznA7 PHE 29 HB2 -0.12 -0.11 0.09 -0.04 3.15 2.96 2kznA7 PHE 29 HB3 -0.08 0.02 0.05 -0.04 3.06 3.01 2kznA7 PHE 29 HD2 -0.07 -0.00 0.06 -0.04 7.28 7.22 2kznA7 PHE 29 HE2 -0.02 0.02 0.03 -0.04 7.38 7.36 2kznA7 PHE 29 HZ -0.01 0.02 0.02 -0.04 7.32 7.30 2kznA7 GLN 30 H -0.55 -0.01 -0.38 -0.55 8.47 6.99 2kznA7 GLN 30 HA -0.24 0.00 0.22 -0.75 4.36 3.59 2kznA7 GLN 30 HB2 -0.04 0.15 0.01 -0.04 2.15 2.22 2kznA7 GLN 30 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 2kznA7 GLN 30 HG2 -0.22 0.34 -0.24 -0.04 2.40 2.24 2kznA7 GLN 30 HG3 -0.10 -0.02 -0.05 -0.04 2.39 2.18 2kznA7 GLN 30 HE21 -0.31 0.12 -0.01 -0.04 6.97 6.72 2kznA7 GLN 30 HE22 -0.39 -0.00 0.00 -0.04 7.69 7.26 2kznA7 ASN 31 H 0.25 -0.03 -0.09 -0.55 8.53 8.11 2kznA7 ASN 31 HA 0.14 0.25 0.68 -0.75 4.76 5.08 2kznA7 ASN 31 HB2 -0.08 -0.09 0.01 -0.04 2.88 2.68 2kznA7 ASN 31 HB3 0.13 -0.00 0.04 -0.04 2.79 2.92 2kznA7 ASN 31 HD21 0.09 0.09 -0.24 -0.04 7.03 6.92 2kznA7 ASN 31 HD22 0.08 0.07 -0.09 -0.04 7.74 7.75 2kznA7 GLU 32 H 0.17 0.22 0.14 -0.55 8.60 8.57 2kznA7 GLU 32 HA 0.11 0.13 0.31 -0.75 4.29 4.08 2kznA7 GLU 32 HB2 0.07 0.04 0.13 -0.04 2.09 2.29 2kznA7 GLU 32 HB3 0.08 0.05 0.10 -0.04 1.99 2.18 2kznA7 GLU 32 HG2 0.06 0.04 0.04 -0.04 2.34 2.43 2kznA7 GLU 32 HG3 0.12 -0.05 0.11 -0.04 2.34 2.48 2kznA7 TYR 33 H 0.20 -0.03 -0.60 -0.55 8.29 7.31 2kznA7 TYR 33 HA -0.18 0.20 0.67 -0.75 4.56 4.49 2kznA7 TYR 33 HB2 -0.49 0.07 0.14 -0.04 3.06 2.74 2kznA7 TYR 33 HB3 -0.12 -0.01 -0.09 -0.04 2.98 2.73 2kznA7 TYR 33 HD2 -0.23 0.02 0.01 -0.04 7.15 6.91 2kznA7 TYR 33 HE2 -0.12 0.09 0.04 -0.04 6.85 6.83 2kznA7 TRP 34 H -0.07 0.54 -0.12 -0.55 7.97 7.77 2kznA7 TRP 34 HA -0.59 0.08 0.04 -0.75 4.62 3.38 2kznA7 TRP 34 HB2 -0.06 0.01 0.08 -0.04 3.23 3.22 2kznA7 TRP 34 HB3 -0.14 -0.22 0.14 -0.04 3.23 2.97 2kznA7 TRP 34 HD1 -0.02 0.29 0.03 -0.04 7.22 7.48 2kznA7 TRP 34 HE1 0.00 0.06 -0.06 -0.04 10.20 10.17 2kznA7 TRP 34 HE3 0.08 -0.02 -0.22 -0.04 7.59 7.39 2kznA7 TRP 34 HZ2 0.01 0.04 -0.02 -0.04 7.44 7.43 2kznA7 TRP 34 HZ3 0.13 0.03 -0.04 -0.04 7.13 7.21 2kznA7 TRP 34 HH2 0.05 0.14 -0.03 -0.04 7.19 7.31 2kznA7 ASP 35 H -0.70 0.06 -0.51 -0.55 8.40 6.71 2kznA7 ASP 35 HA -0.58 0.04 0.36 -0.75 4.63 3.69 2kznA7 ASP 35 HB2 -0.06 0.04 -0.11 -0.04 2.71 2.54 2kznA7 ASP 35 HB3 -0.18 -0.00 -0.04 -0.04 2.70 2.43 2kznA7 HIS 36 H -0.31 0.52 -0.37 -0.55 8.41 7.71 2kznA7 HIS 36 HA 0.16 0.08 0.56 -0.75 4.63 4.68 2kznA7 HIS 36 HB2 0.12 -0.07 -0.21 -0.04 3.26 3.06 2kznA7 HIS 36 HB3 0.13 0.04 -0.16 -0.04 3.20 3.16 2kznA7 HIS 36 HD2 -0.03 -0.07 -0.11 -0.04 6.97 6.71 2kznA7 HIS 36 HE1 0.07 -0.02 -0.01 -0.04 7.75 7.74 2kznA7 LYS 37 H -1.31 0.17 -0.02 -0.55 8.42 6.71 2kznA7 LYS 37 HA -0.45 0.06 0.55 -0.75 4.32 3.73 2kznA7 LYS 37 HB2 -0.80 0.05 0.13 -0.04 1.87 1.21 2kznA7 LYS 37 HB3 -0.84 -0.09 0.20 -0.04 1.79 1.02 2kznA7 LYS 37 HG2 -0.13 0.01 0.04 -0.04 1.46 1.34 2kznA7 LYS 37 HG3 -0.13 0.01 -0.17 -0.04 1.46 1.13 2kznA7 LYS 37 HD2 -0.38 -0.00 0.04 -0.04 1.69 1.31 2kznA7 LYS 37 HD3 -0.22 0.00 0.01 -0.04 1.68 1.44 2kznA7 LYS 37 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 2kznA7 LYS 37 HE3 -0.30 0.02 0.08 -0.04 2.99 2.75 2kznA7 GLU 38 H -0.04 0.15 0.05 -0.55 8.60 8.21 2kznA7 GLU 38 HA 0.11 0.14 0.30 -0.75 4.29 4.09 2kznA7 GLU 38 HB2 0.05 -0.00 -0.12 -0.04 2.09 1.97 2kznA7 GLU 38 HB3 0.04 0.04 0.06 -0.04 1.99 2.09 2kznA7 GLU 38 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 2kznA7 GLU 38 HG3 0.03 0.09 0.11 -0.04 2.34 2.53 2kznA7 GLU 39 H 0.13 0.14 0.04 -0.55 8.60 8.36 2kznA7 GLU 39 HA 0.16 0.13 0.67 -0.75 4.29 4.49 2kznA7 GLU 39 HB2 0.14 -0.03 0.08 -0.04 2.09 2.23 2kznA7 GLU 39 HB3 0.22 0.01 0.04 -0.04 1.99 2.23 2kznA7 GLU 39 HG2 0.09 0.04 0.01 -0.04 2.34 2.44 2kznA7 GLU 39 HG3 0.10 0.06 0.01 -0.04 2.34 2.47 2kznA7 GLY 40 H 0.11 0.16 0.09 -0.55 8.43 8.25 2kznA7 GLY 40 HA2 -1.03 -0.02 0.35 -0.51 4.01 2.81 2kznA7 GLY 40 HA3 -0.29 0.26 0.57 -0.51 4.01 4.05 2kznA7 LEU 41 H -0.13 0.51 0.19 -0.55 8.37 8.39 2kznA7 LEU 41 HA 0.10 0.07 0.98 -0.75 4.35 4.75 2kznA7 LEU 41 HB2 0.04 0.02 0.03 -0.04 1.64 1.69 2kznA7 LEU 41 HB3 0.08 0.06 0.06 -0.04 1.64 1.80 2kznA7 LEU 41 HG 0.01 -0.10 -0.23 -0.04 1.64 1.29 2kznA7 LEU 41 HD13 0.22 0.02 -0.02 -0.04 0.93 1.11 2kznA7 LEU 41 HD23 0.14 0.02 0.04 -0.04 0.89 1.05 2kznA7 TYR 42 H 0.24 0.56 0.10 -0.55 8.29 8.65 2kznA7 TYR 42 HA -0.07 0.35 0.79 -0.75 4.56 4.87 2kznA7 TYR 42 HB2 0.07 -0.13 0.06 -0.04 3.06 3.01 2kznA7 TYR 42 HB3 0.02 0.08 -0.07 -0.04 2.98 2.97 2kznA7 TYR 42 HD2 -0.10 -0.06 -0.34 -0.04 7.15 6.61 2kznA7 TYR 42 HE2 -0.16 0.02 -0.17 -0.04 6.85 6.49 2kznA7 VAL 43 H 0.06 0.45 0.20 -0.55 8.24 8.40 2kznA7 VAL 43 HA 0.05 0.18 0.88 -0.75 4.13 4.48 2kznA7 VAL 43 HB 0.08 0.07 -0.52 -0.04 2.12 1.71 2kznA7 VAL 43 HG13 0.13 -0.01 -0.36 -0.04 0.97 0.69 2kznA7 VAL 43 HG23 0.05 0.02 -0.33 -0.04 0.95 0.66 2kznA7 ASP 44 H 0.04 0.31 0.07 -0.55 8.40 8.27 2kznA7 ASP 44 HA 0.03 0.48 0.80 -0.75 4.63 5.19 2kznA7 ASP 44 HB2 0.00 0.02 0.10 -0.04 2.71 2.80 2kznA7 ASP 44 HB3 0.08 0.08 0.05 -0.04 2.70 2.87 2kznA7 ILE 45 H 0.01 0.75 0.23 -0.55 8.25 8.69 2kznA7 ILE 45 HA 0.02 0.01 0.12 -0.75 4.18 3.57 2kznA7 ILE 45 HB -0.00 -0.00 -0.04 -0.04 1.89 1.80 2kznA7 ILE 45 HG12 0.05 -0.10 -0.27 -0.04 1.49 1.13 2kznA7 ILE 45 HG13 0.03 0.26 -0.32 -0.04 1.21 1.14 2kznA7 ILE 45 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.82 2kznA7 ILE 45 HD13 0.05 0.08 -0.15 -0.04 0.88 0.82 2kznA7 VAL 46 H -0.10 0.05 -0.57 -0.55 8.24 7.07 2kznA7 VAL 46 HA -0.07 0.06 0.31 -0.75 4.13 3.67 2kznA7 VAL 46 HB -0.26 0.03 -0.05 -0.04 2.12 1.80 2kznA7 VAL 46 HG13 -0.19 0.02 -0.02 -0.04 0.97 0.73 2kznA7 VAL 46 HG23 -0.76 -0.04 -0.03 -0.04 0.95 0.09 2kznA7 SER 47 H -0.07 0.19 -0.00 -0.55 8.46 8.03 2kznA7 SER 47 HA 0.00 0.20 0.84 -0.75 4.49 4.78 2kznA7 SER 47 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 2kznA7 SER 47 HB3 0.03 -0.13 0.13 -0.04 3.93 3.92 2kznA7 GLY 48 H 0.02 0.48 0.11 -0.55 8.43 8.49 2kznA7 GLY 48 HA2 0.06 -0.01 0.07 -0.51 4.01 3.62 2kznA7 GLY 48 HA3 0.07 0.20 0.63 -0.51 4.01 4.40 2kznA7 LYS 49 H 0.05 -0.04 -0.08 -0.55 8.42 7.79 2kznA7 LYS 49 HA -0.02 0.16 0.28 -0.75 4.32 3.99 2kznA7 LYS 49 HB2 0.00 -0.11 0.06 -0.04 1.87 1.78 2kznA7 LYS 49 HB3 -0.07 0.09 -0.05 -0.04 1.79 1.72 2kznA7 LYS 49 HG2 -0.02 0.08 -0.04 -0.04 1.46 1.45 2kznA7 LYS 49 HG3 0.03 -0.04 -0.07 -0.04 1.46 1.33 2kznA7 LYS 49 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2kznA7 LYS 49 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 2kznA7 LYS 49 HE2 0.04 -0.09 -0.03 -0.04 2.99 2.87 2kznA7 LYS 49 HE3 0.06 0.03 -0.02 -0.04 2.99 3.01 2kznA7 PRO 50 HA -0.01 0.04 0.31 -0.51 4.44 4.27 2kznA7 PRO 50 HB2 -0.13 0.02 -0.04 -0.04 2.28 2.09 2kznA7 PRO 50 HB3 -0.16 0.01 0.04 -0.04 2.02 1.88 2kznA7 PRO 50 HG2 -0.26 -0.01 0.07 -0.04 2.03 1.80 2kznA7 PRO 50 HG3 -0.56 0.02 -0.05 -0.04 2.03 1.39 2kznA7 PRO 50 HD2 -0.29 0.06 0.13 -0.04 3.68 3.54 2kznA7 PRO 50 HD3 -0.82 0.19 0.14 -0.04 3.65 3.12 2kznA7 LEU 51 H -0.07 0.39 0.40 -0.55 8.37 8.54 2kznA7 LEU 51 HA -0.37 0.10 0.76 -0.75 4.35 4.09 2kznA7 LEU 51 HB2 -0.06 0.17 0.03 -0.04 1.64 1.74 2kznA7 LEU 51 HB3 -0.51 -0.04 -0.09 -0.04 1.64 0.96 2kznA7 LEU 51 HG -0.03 0.06 0.08 -0.04 1.64 1.72 2kznA7 LEU 51 HD13 0.07 -0.02 -0.22 -0.04 0.93 0.73 2kznA7 LEU 51 HD23 -0.10 0.00 -0.25 -0.04 0.89 0.50 2kznA7 PHE 52 H -0.05 0.44 0.39 -0.55 8.34 8.56 2kznA7 PHE 52 HA -0.24 0.11 0.57 -0.75 4.62 4.31 2kznA7 PHE 52 HB2 -0.58 -0.04 -0.03 -0.04 3.15 2.45 2kznA7 PHE 52 HB3 -0.82 0.08 0.07 -0.04 3.06 2.35 2kznA7 PHE 52 HD2 -0.55 0.08 -0.06 -0.04 7.28 6.70 2kznA7 PHE 52 HE2 -0.40 -0.01 -0.22 -0.04 7.38 6.71 2kznA7 PHE 52 HZ -0.02 -0.03 -0.22 -0.04 7.32 7.01 2kznA7 THR 53 H 0.13 0.30 0.13 -0.55 8.28 8.29 2kznA7 THR 53 HA 0.25 0.16 1.00 -0.75 4.39 5.04 2kznA7 THR 53 HB 0.15 -0.10 0.08 -0.04 4.32 4.40 2kznA7 THR 53 HG23 0.30 -0.02 0.16 -0.04 1.22 1.62 2kznA7 SER 54 H 0.30 0.64 0.26 -0.55 8.46 9.12 2kznA7 SER 54 HA 0.44 0.12 0.55 -0.75 4.49 4.84 2kznA7 SER 54 HB2 0.22 -0.08 0.14 -0.04 3.95 4.19 2kznA7 SER 54 HB3 0.33 0.03 0.16 -0.04 3.93 4.41 2kznA7 LYS 55 H 0.24 0.08 -0.09 -0.55 8.42 8.09 2kznA7 LYS 55 HA 0.07 0.09 0.52 -0.75 4.32 4.25 2kznA7 LYS 55 HB2 0.03 0.08 0.16 -0.04 1.87 2.10 2kznA7 LYS 55 HB3 0.10 -0.12 0.10 -0.04 1.79 1.83 2kznA7 LYS 55 HG2 0.03 0.02 -0.23 -0.04 1.46 1.24 2kznA7 LYS 55 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 2kznA7 LYS 55 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 2kznA7 LYS 55 HD3 -0.03 0.11 0.01 -0.04 1.68 1.73 2kznA7 LYS 55 HE2 0.06 -0.11 -0.00 -0.04 2.99 2.89 2kznA7 LYS 55 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 2kznA7 ASP 56 H 0.16 0.03 -0.23 -0.55 8.40 7.81 2kznA7 ASP 56 HA 0.11 0.20 0.63 -0.75 4.63 4.81 2kznA7 ASP 56 HB2 0.09 0.02 0.19 -0.04 2.71 2.97 2kznA7 ASP 56 HB3 0.06 -0.01 -0.01 -0.04 2.70 2.70 2kznA7 LYS 57 H 0.22 0.09 -0.38 -0.55 8.42 7.80 2kznA7 LYS 57 HA 0.42 0.02 0.54 -0.75 4.32 4.54 2kznA7 LYS 57 HB2 0.13 0.03 0.08 -0.04 1.87 2.07 2kznA7 LYS 57 HB3 0.41 -0.06 0.11 -0.04 1.79 2.21 2kznA7 LYS 57 HG2 0.20 0.35 0.11 -0.04 1.46 2.07 2kznA7 LYS 57 HG3 0.13 -0.03 -0.25 -0.04 1.46 1.27 2kznA7 LYS 57 HD2 0.31 0.06 -0.04 -0.04 1.69 1.99 2kznA7 LYS 57 HD3 0.38 -0.16 0.07 -0.04 1.68 1.93 2kznA7 LYS 57 HE2 0.14 -0.06 -0.05 -0.04 2.99 2.97 2kznA7 LYS 57 HE3 0.12 0.06 0.02 -0.04 2.99 3.16 2kznA7 PHE 58 H -0.16 0.34 0.34 -0.55 8.34 8.30 2kznA7 PHE 58 HA -0.04 0.12 0.79 -0.75 4.62 4.73 2kznA7 PHE 58 HB2 -0.01 -0.04 -0.08 -0.04 3.15 2.97 2kznA7 PHE 58 HB3 -0.17 0.17 -0.23 -0.04 3.06 2.78 2kznA7 PHE 58 HD2 -0.05 0.02 -0.10 -0.04 7.28 7.11 2kznA7 PHE 58 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.32 2kznA7 PHE 58 HZ -0.00 -0.01 0.01 -0.04 7.32 7.27 2kznA7 ASP 59 H -1.02 0.11 0.13 -0.55 8.40 7.07 2kznA7 ASP 59 HA -0.27 0.07 0.43 -0.75 4.63 4.11 2kznA7 ASP 59 HB2 -0.27 -0.00 0.01 -0.04 2.71 2.40 2kznA7 ASP 59 HB3 -0.34 0.04 0.09 -0.04 2.70 2.45 2kznA7 SER 60 H -0.19 0.16 0.09 -0.55 8.46 7.97 2kznA7 SER 60 HA -0.06 0.15 0.63 -0.75 4.49 4.45 2kznA7 SER 60 HB2 0.02 0.02 0.17 -0.04 3.95 4.11 2kznA7 SER 60 HB3 0.08 0.12 -0.13 -0.04 3.93 3.96 2kznA7 GLN 61 H -0.05 0.33 -0.02 -0.55 8.47 8.19 2kznA7 GLN 61 HA 0.06 0.19 0.77 -0.75 4.36 4.62 2kznA7 GLN 61 HB2 0.01 0.03 0.13 -0.04 2.15 2.27 2kznA7 GLN 61 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.94 2kznA7 GLN 61 HG2 -0.05 0.03 -0.03 -0.04 2.40 2.31 2kznA7 GLN 61 HG3 0.01 0.04 -0.16 -0.04 2.39 2.24 2kznA7 GLN 61 HE21 0.02 0.02 -0.05 -0.04 6.97 6.93 2kznA7 GLN 61 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 2kznA7 CYS 62 H 0.03 0.10 -0.14 -0.55 8.50 7.94 2kznA7 CYS 62 HA -0.01 0.16 0.51 -0.75 4.58 4.48 2kznA7 CYS 62 HB2 0.04 -0.02 0.06 -0.04 2.97 3.00 2kznA7 CYS 62 HB3 0.04 0.12 0.06 -0.04 2.97 3.15 2kznA7 GLY 63 H 0.04 0.10 -0.79 -0.55 8.43 7.23 2kznA7 GLY 63 HA2 -0.02 0.01 0.25 -0.51 4.01 3.74 2kznA7 GLY 63 HA3 -0.18 0.14 0.43 -0.51 4.01 3.89 2kznA7 TRP 64 H 0.09 0.37 -0.64 -0.55 7.97 7.24 2kznA7 TRP 64 HA 0.06 0.15 0.73 -0.75 4.62 4.81 2kznA7 TRP 64 HB2 -0.01 -0.01 -0.16 -0.04 3.23 3.01 2kznA7 TRP 64 HB3 0.02 0.37 -0.13 -0.04 3.23 3.45 2kznA7 TRP 64 HD1 0.02 0.17 0.11 -0.04 7.22 7.49 2kznA7 TRP 64 HE1 0.00 0.00 0.02 -0.04 10.20 10.19 2kznA7 TRP 64 HE3 0.01 0.11 -0.25 -0.04 7.59 7.42 2kznA7 TRP 64 HZ2 0.02 0.43 -0.07 -0.04 7.44 7.79 2kznA7 TRP 64 HZ3 0.34 0.01 -0.00 -0.04 7.13 7.43 2kznA7 TRP 64 HH2 0.06 0.11 -0.02 -0.04 7.19 7.29 2kznA7 PRO 65 HA -0.10 -0.02 0.48 -0.51 4.44 4.29 2kznA7 PRO 65 HB2 0.05 -0.00 0.06 -0.04 2.28 2.35 2kznA7 PRO 65 HB3 -0.17 0.02 0.03 -0.04 2.02 1.86 2kznA7 PRO 65 HG2 0.15 0.04 0.03 -0.04 2.03 2.20 2kznA7 PRO 65 HG3 0.26 0.03 0.09 -0.04 2.03 2.37 2kznA7 PRO 65 HD2 0.15 0.24 0.26 -0.04 3.68 4.29 2kznA7 PRO 65 HD3 0.31 0.10 0.14 -0.04 3.65 4.17 2kznA7 SER 66 H -0.33 0.09 0.18 -0.55 8.46 7.85 2kznA7 SER 66 HA -0.11 0.40 0.82 -0.75 4.49 4.84 2kznA7 SER 66 HB2 0.06 0.12 -0.08 -0.04 3.95 4.01 2kznA7 SER 66 HB3 0.16 -0.01 -0.00 -0.04 3.93 4.03 2kznA7 PHE 67 H 0.07 0.36 0.26 -0.55 8.34 8.47 2kznA7 PHE 67 HA 0.03 0.11 0.74 -0.75 4.62 4.75 2kznA7 PHE 67 HB2 -0.17 -0.07 -0.06 -0.04 3.15 2.81 2kznA7 PHE 67 HB3 -0.11 0.14 0.09 -0.04 3.06 3.13 2kznA7 PHE 67 HD2 -0.48 0.11 -0.07 -0.04 7.28 6.79 2kznA7 PHE 67 HE2 -0.88 -0.00 -0.15 -0.04 7.38 6.31 2kznA7 PHE 67 HZ -1.35 -0.03 -0.13 -0.04 7.32 5.76 2kznA7 THR 68 H 0.08 0.25 0.20 -0.55 8.28 8.26 2kznA7 THR 68 HA 0.02 0.30 0.94 -0.75 4.39 4.90 2kznA7 THR 68 HB -0.07 0.01 0.09 -0.04 4.32 4.31 2kznA7 THR 68 HG23 -0.57 0.00 0.01 -0.04 1.22 0.62 2kznA7 LYS 69 H 0.09 0.16 0.13 -0.55 8.42 8.25 2kznA7 LYS 69 HA -0.06 0.13 0.77 -0.75 4.32 4.40 2kznA7 LYS 69 HB2 0.02 0.01 -0.09 -0.04 1.87 1.77 2kznA7 LYS 69 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 2kznA7 LYS 69 HG2 -0.07 0.28 -0.02 -0.04 1.46 1.62 2kznA7 LYS 69 HG3 -0.02 -0.06 0.11 -0.04 1.46 1.45 2kznA7 LYS 69 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 2kznA7 LYS 69 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 2kznA7 LYS 69 HE2 -0.04 0.10 0.05 -0.04 2.99 3.06 2kznA7 LYS 69 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.93 2kznA7 PRO 70 HA -0.32 0.14 0.72 -0.51 4.44 4.47 2kznA7 PRO 70 HB2 -0.54 0.12 0.01 -0.04 2.28 1.83 2kznA7 PRO 70 HB3 -0.65 0.00 -0.05 -0.04 2.02 1.28 2kznA7 PRO 70 HG2 -0.21 0.03 -0.25 -0.04 2.03 1.56 2kznA7 PRO 70 HG3 -0.33 0.01 -0.14 -0.04 2.03 1.54 2kznA7 PRO 70 HD2 -0.16 0.08 0.14 -0.04 3.68 3.70 2kznA7 PRO 70 HD3 -0.57 0.14 0.04 -0.04 3.65 3.21 2kznA7 ILE 71 H -0.58 0.72 0.23 -0.55 8.25 8.06 2kznA7 ILE 71 HA -0.15 0.12 0.78 -0.75 4.18 4.17 2kznA7 ILE 71 HB -0.30 0.12 -0.05 -0.04 1.89 1.62 2kznA7 ILE 71 HG12 -0.08 0.05 -0.15 -0.04 1.49 1.27 2kznA7 ILE 71 HG13 -0.17 -0.06 -0.40 -0.04 1.21 0.54 2kznA7 ILE 71 HG23 -0.14 -0.06 -0.11 -0.04 0.93 0.59 2kznA7 ILE 71 HD13 -0.07 -0.03 -0.41 -0.04 0.88 0.33 2kznA7 GLU 72 H -0.10 0.22 0.05 -0.55 8.60 8.23 2kznA7 GLU 72 HA -0.09 0.12 0.18 -0.75 4.29 3.74 2kznA7 GLU 72 HB2 -0.05 -0.02 0.04 -0.04 2.09 2.02 2kznA7 GLU 72 HB3 -0.04 0.04 0.06 -0.04 1.99 2.01 2kznA7 GLU 72 HG2 -0.06 0.01 0.08 -0.04 2.34 2.33 2kznA7 GLU 72 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 2kznA7 GLU 73 H -0.11 -0.02 -0.50 -0.55 8.60 7.43 2kznA7 GLU 73 HA -0.07 0.08 0.26 -0.75 4.29 3.81 2kznA7 GLU 73 HB2 -0.09 -0.02 0.04 -0.04 2.09 1.99 2kznA7 GLU 73 HB3 -0.12 0.02 0.05 -0.04 1.99 1.89 2kznA7 GLU 73 HG2 -0.11 -0.01 -0.03 -0.04 2.34 2.15 2kznA7 GLU 73 HG3 -0.10 0.00 -0.16 -0.04 2.34 2.05 2kznA7 GLU 74 H -0.14 0.22 -0.07 -0.55 8.60 8.05 2kznA7 GLU 74 HA -0.07 0.11 0.64 -0.75 4.29 4.21 2kznA7 GLU 74 HB2 -0.11 -0.04 -0.09 -0.04 2.09 1.81 2kznA7 GLU 74 HB3 -0.14 0.29 0.02 -0.04 1.99 2.12 2kznA7 GLU 74 HG2 -0.06 -0.04 -0.10 -0.04 2.34 2.09 2kznA7 GLU 74 HG3 -0.06 -0.03 0.02 -0.04 2.34 2.23 2kznA7 VAL 75 H -0.13 0.29 -0.20 -0.55 8.24 7.64 2kznA7 VAL 75 HA -0.07 0.04 0.81 -0.75 4.13 4.16 2kznA7 VAL 75 HB -0.21 0.09 -0.01 -0.04 2.12 1.95 2kznA7 VAL 75 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.67 2kznA7 VAL 75 HG23 -0.50 -0.01 -0.06 -0.04 0.95 0.34 2kznA7 GLU 76 H 0.00 0.12 -0.13 -0.55 8.60 8.05 2kznA7 GLU 76 HA 0.01 0.14 0.75 -0.75 4.29 4.44 2kznA7 GLU 76 HB2 -0.01 0.00 -0.21 -0.04 2.09 1.82 2kznA7 GLU 76 HB3 -0.00 0.07 0.01 -0.04 1.99 2.03 2kznA7 GLU 76 HG2 0.01 0.16 -0.16 -0.04 2.34 2.30 2kznA7 GLU 76 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 2kznA7 GLU 77 H 0.04 0.14 0.07 -0.55 8.60 8.30 2kznA7 GLU 77 HA 0.06 0.10 0.45 -0.75 4.29 4.15 2kznA7 GLU 77 HB2 0.03 -0.00 -0.12 -0.04 2.09 1.95 2kznA7 GLU 77 HB3 0.09 -0.03 -0.10 -0.04 1.99 1.91 2kznA7 GLU 77 HG2 0.04 -0.03 0.08 -0.04 2.34 2.38 2kznA7 GLU 77 HG3 0.03 0.02 -0.13 -0.04 2.34 2.21 2kznA7 LYS 78 H 0.04 0.39 0.17 -0.55 8.42 8.47 2kznA7 LYS 78 HA 0.02 0.05 0.78 -0.75 4.32 4.42 2kznA7 LYS 78 HB2 0.03 0.11 0.15 -0.04 1.87 2.11 2kznA7 LYS 78 HB3 0.02 -0.00 0.03 -0.04 1.79 1.80 2kznA7 LYS 78 HG2 0.02 0.08 -0.38 -0.04 1.46 1.13 2kznA7 LYS 78 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.39 2kznA7 LYS 78 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2kznA7 LYS 78 HD3 0.01 0.03 0.17 -0.04 1.68 1.85 2kznA7 LYS 78 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2kznA7 LYS 78 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 2kznA7 LEU 79 H 0.01 0.13 0.13 -0.55 8.37 8.10 2kznA7 LEU 79 HA 0.02 0.07 0.77 -0.75 4.35 4.46 2kznA7 LEU 79 HB2 0.01 -0.01 0.08 -0.04 1.64 1.67 2kznA7 LEU 79 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 2kznA7 LEU 79 HG 0.01 0.03 -0.21 -0.04 1.64 1.43 2kznA7 LEU 79 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 2kznA7 LEU 79 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 2kznA7 ASP 80 H 0.03 0.64 0.48 -0.55 8.40 9.00 2kznA7 ASP 80 HA 0.02 0.09 0.89 -0.75 4.63 4.88 2kznA7 ASP 80 HB2 0.03 0.09 -0.01 -0.04 2.71 2.78 2kznA7 ASP 80 HB3 0.04 0.12 0.16 -0.04 2.70 2.98 2kznA7 THR 81 H 0.03 0.10 0.24 -0.55 8.28 8.09 2kznA7 THR 81 HA 0.03 0.43 0.57 -0.75 4.39 4.67 2kznA7 THR 81 HB 0.01 0.02 -0.00 -0.04 4.32 4.31 2kznA7 THR 81 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 2kznA7 SER 82 H 0.04 0.07 0.20 -0.55 8.46 8.22 2kznA7 SER 82 HA 0.03 0.11 0.30 -0.75 4.49 4.18 2kznA7 SER 82 HB2 0.05 0.03 0.10 -0.04 3.95 4.09 2kznA7 SER 82 HB3 0.03 0.07 0.09 -0.04 3.93 4.08 2kznA7 HIS 83 H 0.12 0.06 -0.20 -0.55 8.41 7.85 2kznA7 HIS 83 HA 0.00 0.17 0.58 -0.75 4.63 4.63 2kznA7 HIS 83 HB2 -0.00 -0.00 0.03 -0.04 3.26 3.25 2kznA7 HIS 83 HB3 0.00 0.01 -0.03 -0.04 3.20 3.14 2kznA7 HIS 83 HD2 -0.00 0.00 0.03 -0.04 6.97 6.95 2kznA7 HIS 83 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 2kznA7 GLY 84 H 0.01 0.31 -0.57 -0.55 8.43 7.63 2kznA7 GLY 84 HA2 -0.02 0.06 0.27 -0.51 4.01 3.81 2kznA7 GLY 84 HA3 -0.08 0.08 0.55 -0.51 4.01 4.05 2kznA7 MET 85 H 0.04 0.06 -0.20 -0.55 8.47 7.82 2kznA7 MET 85 HA 0.03 0.11 0.71 -0.75 4.52 4.61 2kznA7 MET 85 HB2 0.07 0.12 -0.31 -0.04 2.15 1.99 2kznA7 MET 85 HB3 0.14 -0.08 -0.21 -0.04 2.03 1.85 2kznA7 MET 85 HG2 0.09 0.10 -0.42 -0.04 2.63 2.36 2kznA7 MET 85 HG3 0.07 -0.01 -0.01 -0.04 2.56 2.57 2kznA7 MET 85 HE3 0.12 0.01 -0.02 -0.04 2.10 2.17 2kznA7 ILE 86 H 0.03 0.15 0.12 -0.55 8.25 8.00 2kznA7 ILE 86 HA 0.02 0.24 0.81 -0.75 4.18 4.50 2kznA7 ILE 86 HB 0.00 -0.01 0.21 -0.04 1.89 2.05 2kznA7 ILE 86 HG12 0.01 -0.03 0.05 -0.04 1.49 1.47 2kznA7 ILE 86 HG13 -0.01 0.01 0.04 -0.04 1.21 1.22 2kznA7 ILE 86 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2kznA7 ILE 86 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 2kznA7 ARG 87 H 0.04 0.59 0.38 -0.55 8.46 8.92 2kznA7 ARG 87 HA 0.10 0.05 0.57 -0.75 4.34 4.30 2kznA7 ARG 87 HB2 0.09 0.03 -0.11 -0.04 1.90 1.86 2kznA7 ARG 87 HB3 0.06 -0.04 0.01 -0.04 1.80 1.78 2kznA7 ARG 87 HG2 0.12 0.14 -0.05 -0.04 1.67 1.84 2kznA7 ARG 87 HG3 0.16 -0.01 0.09 -0.04 1.67 1.86 2kznA7 ARG 87 HD2 -0.08 0.02 -0.03 -0.04 3.22 3.09 2kznA7 ARG 87 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2kznA7 THR 88 H 0.09 0.32 0.25 -0.55 8.28 8.40 2kznA7 THR 88 HA 0.04 0.19 1.06 -0.75 4.39 4.92 2kznA7 THR 88 HB 0.01 0.02 -0.05 -0.04 4.32 4.26 2kznA7 THR 88 HG23 0.01 -0.01 -0.30 -0.04 1.22 0.88 2kznA7 GLU 89 H 0.05 0.73 0.31 -0.55 8.60 9.15 2kznA7 GLU 89 HA 0.13 -0.07 0.97 -0.75 4.29 4.57 2kznA7 GLU 89 HB2 0.10 0.22 0.13 -0.04 2.09 2.49 2kznA7 GLU 89 HB3 0.10 -0.02 0.02 -0.04 1.99 2.05 2kznA7 GLU 89 HG2 0.05 0.09 0.14 -0.04 2.34 2.58 2kznA7 GLU 89 HG3 0.05 -0.01 -0.04 -0.04 2.34 2.30 2kznA7 VAL 90 H 0.11 0.27 0.02 -0.55 8.24 8.10 2kznA7 VAL 90 HA 0.08 0.19 0.83 -0.75 4.13 4.48 2kznA7 VAL 90 HB 0.14 -0.07 -0.20 -0.04 2.12 1.95 2kznA7 VAL 90 HG13 0.22 -0.02 -0.34 -0.04 0.97 0.80 2kznA7 VAL 90 HG23 0.21 -0.03 -0.29 -0.04 0.95 0.81 2kznA7 ARG 91 H 0.04 0.76 0.15 -0.55 8.46 8.86 2kznA7 ARG 91 HA 0.01 -0.05 0.59 -0.75 4.34 4.14 2kznA7 ARG 91 HB2 -0.00 0.11 0.13 -0.04 1.90 2.10 2kznA7 ARG 91 HB3 0.02 0.10 -0.24 -0.04 1.80 1.65 2kznA7 ARG 91 HG2 0.03 0.03 -0.09 -0.04 1.67 1.59 2kznA7 ARG 91 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 2kznA7 ARG 91 HD2 0.03 -0.00 -0.08 -0.04 3.22 3.12 2kznA7 ARG 91 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 2kznA7 SER 92 H -0.02 0.07 -0.30 -0.55 8.46 7.66 2kznA7 SER 92 HA -0.02 0.22 0.54 -0.75 4.49 4.49 2kznA7 SER 92 HB2 -0.03 0.30 0.07 -0.04 3.95 4.25 2kznA7 SER 92 HB3 -0.03 -0.36 0.08 -0.04 3.93 3.58 2kznA7 ARG 93 H -0.02 0.16 0.10 -0.55 8.46 8.15 2kznA7 ARG 93 HA -0.02 0.22 0.68 -0.75 4.34 4.47 2kznA7 ARG 93 HB2 -0.02 -0.08 0.16 -0.04 1.90 1.92 2kznA7 ARG 93 HB3 -0.01 0.06 0.05 -0.04 1.80 1.85 2kznA7 ARG 93 HG2 -0.01 0.07 0.03 -0.04 1.67 1.72 2kznA7 ARG 93 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 2kznA7 ARG 93 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.19 2kznA7 ARG 93 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 2kznA7 THR 94 H -0.02 0.07 0.07 -0.55 8.28 7.86 2kznA7 THR 94 HA -0.01 0.21 0.57 -0.75 4.39 4.41 2kznA7 THR 94 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 2kznA7 THR 94 HG23 0.06 0.02 -0.03 -0.04 1.22 1.22 2kznA7 ALA 95 H -0.02 0.05 -0.05 -0.55 8.40 7.82 2kznA7 ALA 95 HA -0.21 0.18 0.56 -0.75 4.34 4.11 2kznA7 ALA 95 HB3 0.06 0.03 0.15 -0.04 1.41 1.61 2kznA7 ASP 96 H -0.14 0.24 -1.02 -0.55 8.40 6.93 2kznA7 ASP 96 HA -0.05 0.07 0.21 -0.75 4.63 4.11 2kznA7 ASP 96 HB2 -0.05 0.24 -0.03 -0.04 2.71 2.83 2kznA7 ASP 96 HB3 -0.08 -0.04 -0.08 -0.04 2.70 2.46 2kznA7 SER 97 H -0.37 -0.05 -0.65 -0.55 8.46 6.83 2kznA7 SER 97 HA 0.00 0.27 0.78 -0.75 4.49 4.79 2kznA7 SER 97 HB2 0.24 0.02 0.06 -0.04 3.95 4.24 2kznA7 SER 97 HB3 0.12 0.04 -0.18 -0.04 3.93 3.87 2kznA7 HIS 98 H -0.18 0.23 -0.01 -0.55 8.41 7.90 2kznA7 HIS 98 HA 0.04 0.14 0.63 -0.75 4.63 4.68 2kznA7 HIS 98 HB2 0.02 -0.00 0.20 -0.04 3.26 3.44 2kznA7 HIS 98 HB3 0.03 -0.03 0.08 -0.04 3.20 3.23 2kznA7 HIS 98 HD2 0.08 0.10 -0.28 -0.04 6.97 6.82 2kznA7 HIS 98 HE1 0.02 0.07 -0.03 -0.04 7.75 7.76 2kznA7 LEU 99 H 0.07 0.20 0.09 -0.55 8.37 8.19 2kznA7 LEU 99 HA 0.10 -0.04 0.09 -0.75 4.35 3.75 2kznA7 LEU 99 HB2 0.08 0.40 0.06 -0.04 1.64 2.14 2kznA7 LEU 99 HB3 0.12 -0.05 -0.09 -0.04 1.64 1.58 2kznA7 LEU 99 HG 0.03 0.10 0.10 -0.04 1.64 1.83 2kznA7 LEU 99 HD13 0.01 0.02 -0.17 -0.04 0.93 0.75 2kznA7 LEU 99 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2kznA7 GLY 100 H 0.08 0.48 0.19 -0.55 8.43 8.64 2kznA7 GLY 100 HA2 0.08 0.09 0.46 -0.51 4.01 4.12 2kznA7 GLY 100 HA3 0.07 0.02 0.45 -0.51 4.01 4.05 2kznA7 HIS 101 H 0.06 0.48 0.30 -0.55 8.41 8.71 2kznA7 HIS 101 HA 0.09 -0.12 0.95 -0.75 4.63 4.80 2kznA7 HIS 101 HB2 0.09 0.10 0.23 -0.04 3.26 3.63 2kznA7 HIS 101 HB3 0.11 0.06 0.02 -0.04 3.20 3.34 2kznA7 HIS 101 HD2 0.08 -0.02 -0.15 -0.04 6.97 6.84 2kznA7 HIS 101 HE1 0.25 0.01 -0.00 -0.04 7.75 7.97 2kznA7 VAL 102 H 0.15 0.75 0.38 -0.55 8.24 8.98 2kznA7 VAL 102 HA -0.05 0.25 0.97 -0.75 4.13 4.54 2kznA7 VAL 102 HB -0.29 -0.05 -0.15 -0.04 2.12 1.59 2kznA7 VAL 102 HG13 -0.31 -0.05 -0.43 -0.04 0.97 0.14 2kznA7 VAL 102 HG23 -0.08 -0.02 -0.34 -0.04 0.95 0.47 2kznA7 PHE 103 H 0.10 0.39 0.31 -0.55 8.34 8.59 2kznA7 PHE 103 HA 0.02 0.17 0.92 -0.75 4.62 4.98 2kznA7 PHE 103 HB2 0.02 0.09 0.08 -0.04 3.15 3.30 2kznA7 PHE 103 HB3 -0.01 -0.01 0.07 -0.04 3.06 3.07 2kznA7 PHE 103 HD2 0.02 0.05 0.04 -0.04 7.28 7.35 2kznA7 PHE 103 HE2 0.01 0.05 0.03 -0.04 7.38 7.43 2kznA7 PHE 103 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 2kznA7 ASN 104 H -0.43 0.21 0.19 -0.55 8.53 7.96 2kznA7 ASN 104 HA -0.15 0.17 0.41 -0.75 4.76 4.44 2kznA7 ASN 104 HB2 -0.29 0.02 0.10 -0.04 2.88 2.68 2kznA7 ASN 104 HB3 -0.16 0.06 0.17 -0.04 2.79 2.81 2kznA7 ASN 104 HD21 -0.07 0.09 -0.02 -0.04 7.03 6.99 2kznA7 ASN 104 HD22 -0.03 -0.05 -0.10 -0.04 7.74 7.51 2kznA7 ASP 105 H -0.49 -0.01 -0.69 -0.55 8.40 6.67 2kznA7 ASP 105 HA -0.16 0.23 0.76 -0.75 4.63 4.71 2kznA7 ASP 105 HB2 -0.27 -0.04 0.03 -0.04 2.71 2.40 2kznA7 ASP 105 HB3 -0.07 0.01 0.15 -0.04 2.70 2.75 2kznA7 GLY 106 H -0.08 0.30 -0.22 -0.55 8.43 7.88 2kznA7 GLY 106 HA2 0.01 0.16 0.70 -0.51 4.01 4.37 2kznA7 GLY 106 HA3 -0.00 -0.04 0.03 -0.51 4.01 3.49 2kznA7 PRO 107 HA -0.03 0.08 0.60 -0.51 4.44 4.59 2kznA7 PRO 107 HB2 -0.06 0.02 0.02 -0.04 2.28 2.22 2kznA7 PRO 107 HB3 -0.03 0.02 0.06 -0.04 2.02 2.02 2kznA7 PRO 107 HG2 -0.20 0.01 0.13 -0.04 2.03 1.92 2kznA7 PRO 107 HG3 -0.08 0.02 0.07 -0.04 2.03 2.00 2kznA7 PRO 107 HD2 -0.09 0.06 0.16 -0.04 3.68 3.77 2kznA7 PRO 107 HD3 -0.03 0.15 0.16 -0.04 3.65 3.89 2kznA7 GLY 108 H -0.00 0.23 0.23 -0.55 8.43 8.34 2kznA7 GLY 108 HA2 0.03 0.11 0.32 -0.51 4.01 3.95 2kznA7 GLY 108 HA3 0.09 0.19 0.62 -0.51 4.01 4.40 2kznA7 PRO 109 HA 0.02 0.11 0.48 -0.51 4.44 4.54 2kznA7 PRO 109 HB2 0.04 0.01 0.04 -0.04 2.28 2.33 2kznA7 PRO 109 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 2kznA7 PRO 109 HG2 0.03 0.03 0.13 -0.04 2.03 2.18 2kznA7 PRO 109 HG3 0.02 0.05 0.09 -0.04 2.03 2.16 2kznA7 PRO 109 HD2 0.12 0.04 0.32 -0.04 3.68 4.12 2kznA7 PRO 109 HD3 0.06 0.31 0.29 -0.04 3.65 4.27 2kznA7 ASN 110 H 0.07 0.09 -0.06 -0.55 8.53 8.09 2kznA7 ASN 110 HA 0.02 0.19 0.66 -0.75 4.76 4.88 2kznA7 ASN 110 HB2 0.03 0.03 -0.01 -0.04 2.88 2.89 2kznA7 ASN 110 HB3 0.05 0.01 -0.01 -0.04 2.79 2.81 2kznA7 ASN 110 HD21 0.07 0.01 -0.13 -0.04 7.03 6.94 2kznA7 ASN 110 HD22 0.14 -0.01 -0.17 -0.04 7.74 7.66 2kznA7 GLY 111 H 0.03 -0.11 -0.29 -0.55 8.43 7.51 2kznA7 GLY 111 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 2kznA7 GLY 111 HA3 -0.02 0.14 0.57 -0.51 4.01 4.20 2kznA7 LEU 112 H 0.00 -0.10 -0.09 -0.55 8.37 7.64 2kznA7 LEU 112 HA -0.10 0.32 0.76 -0.75 4.35 4.58 2kznA7 LEU 112 HB2 -0.20 -0.07 -0.18 -0.04 1.64 1.14 2kznA7 LEU 112 HB3 -0.31 -0.04 -0.19 -0.04 1.64 1.06 2kznA7 LEU 112 HG -0.05 0.04 -0.50 -0.04 1.64 1.09 2kznA7 LEU 112 HD13 -0.05 -0.02 -0.23 -0.04 0.93 0.60 2kznA7 LEU 112 HD23 -0.07 0.04 -0.27 -0.04 0.89 0.54 2kznA7 ARG 113 H -0.13 0.27 0.15 -0.55 8.46 8.20 2kznA7 ARG 113 HA 0.02 0.34 0.87 -0.75 4.34 4.81 2kznA7 ARG 113 HB2 0.01 0.06 0.03 -0.04 1.90 1.96 2kznA7 ARG 113 HB3 -0.01 -0.03 -0.07 -0.04 1.80 1.65 2kznA7 ARG 113 HG2 0.10 0.00 0.12 -0.04 1.67 1.86 2kznA7 ARG 113 HG3 0.07 -0.05 0.02 -0.04 1.67 1.67 2kznA7 ARG 113 HD2 0.08 0.03 -0.05 -0.04 3.22 3.24 2kznA7 ARG 113 HD3 0.11 0.06 -0.11 -0.04 3.22 3.24 2kznA7 TYR 114 H 0.31 0.66 0.17 -0.55 8.29 8.88 2kznA7 TYR 114 HA 0.09 0.06 0.30 -0.75 4.56 4.26 2kznA7 TYR 114 HB2 0.20 -0.04 0.07 -0.04 3.06 3.24 2kznA7 TYR 114 HB3 0.20 0.01 -0.14 -0.04 2.98 3.01 2kznA7 TYR 114 HD2 0.18 0.14 -0.30 -0.04 7.15 7.13 2kznA7 TYR 114 HE2 0.07 0.10 -0.26 -0.04 6.85 6.71 2kznA7 CYS 115 H -0.01 0.45 0.36 -0.55 8.50 8.75 2kznA7 CYS 115 HA 0.09 0.27 0.80 -0.75 4.58 4.98 2kznA7 CYS 115 HB2 0.07 0.01 0.03 -0.04 2.97 3.04 2kznA7 CYS 115 HB3 0.01 -0.05 -0.00 -0.04 2.97 2.88 2kznA7 ILE 116 H 0.13 0.63 0.03 -0.55 8.25 8.49 2kznA7 ILE 116 HA 0.03 0.05 0.50 -0.75 4.18 4.01 2kznA7 ILE 116 HB 0.11 0.03 -0.08 -0.04 1.89 1.90 2kznA7 ILE 116 HG12 0.18 0.07 -0.54 -0.04 1.49 1.16 2kznA7 ILE 116 HG13 -0.07 -0.05 -0.26 -0.04 1.21 0.79 2kznA7 ILE 116 HG23 0.15 0.04 -0.20 -0.04 0.93 0.88 2kznA7 ILE 116 HD13 0.31 -0.00 -0.41 -0.04 0.88 0.74 2kznA7 ASN 117 H -0.28 0.42 0.33 -0.55 8.53 8.46 2kznA7 ASN 117 HA -2.09 0.04 0.30 -0.75 4.76 2.25 2kznA7 ASN 117 HB2 -0.31 0.05 0.25 -0.04 2.88 2.83 2kznA7 ASN 117 HB3 -0.60 -0.09 0.09 -0.04 2.79 2.15 2kznA7 ASN 117 HD21 -0.25 0.08 -0.05 -0.04 7.03 6.76 2kznA7 ASN 117 HD22 -1.45 0.02 -0.10 -0.04 7.74 6.16 2kznA7 SER 118 H -1.12 0.22 0.28 -0.55 8.46 7.29 2kznA7 SER 118 HA 0.02 0.10 0.52 -0.75 4.49 4.37 2kznA7 SER 118 HB2 0.23 0.08 0.27 -0.04 3.95 4.49 2kznA7 SER 118 HB3 0.07 -0.00 0.17 -0.04 3.93 4.12 2kznA7 ALA 119 H -0.21 0.08 -0.12 -0.55 8.40 7.59 2kznA7 ALA 119 HA -0.01 0.14 0.49 -0.75 4.34 4.21 2kznA7 ALA 119 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.34 2kznA7 ALA 120 H -0.13 0.27 -0.47 -0.55 8.40 7.52 2kznA7 ALA 120 HA -0.02 0.03 0.62 -0.75 4.34 4.22 2kznA7 ALA 120 HB3 -0.04 0.00 0.13 -0.04 1.41 1.46 2kznA7 LEU 121 H 0.02 0.22 -0.21 -0.55 8.37 7.85 2kznA7 LEU 121 HA 0.08 0.31 0.64 -0.75 4.35 4.62 2kznA7 LEU 121 HB2 0.12 0.08 0.04 -0.04 1.64 1.83 2kznA7 LEU 121 HB3 0.14 -0.12 -0.07 -0.04 1.64 1.54 2kznA7 LEU 121 HG 0.04 0.30 -0.13 -0.04 1.64 1.81 2kznA7 LEU 121 HD13 0.17 -0.02 -0.16 -0.04 0.93 0.88 2kznA7 LEU 121 HD23 0.16 -0.03 -0.37 -0.04 0.89 0.61 2kznA7 ARG 122 H 0.06 0.32 0.28 -0.55 8.46 8.57 2kznA7 ARG 122 HA 0.17 0.16 0.75 -0.75 4.34 4.67 2kznA7 ARG 122 HB2 0.06 0.03 -0.09 -0.04 1.90 1.87 2kznA7 ARG 122 HB3 0.05 -0.09 -0.02 -0.04 1.80 1.70 2kznA7 ARG 122 HG2 0.08 0.11 -0.32 -0.04 1.67 1.50 2kznA7 ARG 122 HG3 0.08 0.03 -0.01 -0.04 1.67 1.73 2kznA7 ARG 122 HD2 0.03 -0.06 -0.17 -0.04 3.22 2.97 2kznA7 ARG 122 HD3 0.03 -0.00 -0.09 -0.04 3.22 3.12 2kznA7 PHE 123 H 0.45 0.18 0.08 -0.55 8.34 8.50 2kznA7 PHE 123 HA -0.26 0.31 0.80 -0.75 4.62 4.72 2kznA7 PHE 123 HB2 -0.05 -0.04 0.21 -0.04 3.15 3.23 2kznA7 PHE 123 HB3 -0.12 0.15 0.07 -0.04 3.06 3.11 2kznA7 PHE 123 HD2 -0.04 0.10 0.07 -0.04 7.28 7.37 2kznA7 PHE 123 HE2 0.22 0.19 0.05 -0.04 7.38 7.79 2kznA7 PHE 123 HZ 0.33 0.09 0.00 -0.04 7.32 7.71 2kznA7 VAL 124 H -0.07 0.59 0.15 -0.55 8.24 8.36 2kznA7 VAL 124 HA 0.00 0.21 0.79 -0.75 4.13 4.38 2kznA7 VAL 124 HB -0.03 -0.11 0.05 -0.04 2.12 1.99 2kznA7 VAL 124 HG13 -0.06 0.01 -0.21 -0.04 0.97 0.67 2kznA7 VAL 124 HG23 0.01 0.09 -0.25 -0.04 0.95 0.76 2kznA7 PRO 125 HA -0.13 0.46 0.67 -0.51 4.44 4.93 2kznA7 PRO 125 HB2 0.01 -0.15 0.10 -0.04 2.28 2.19 2kznA7 PRO 125 HB3 -0.01 0.15 0.15 -0.04 2.02 2.28 2kznA7 PRO 125 HG2 0.02 -0.16 0.11 -0.04 2.03 1.96 2kznA7 PRO 125 HG3 0.00 0.14 0.07 -0.04 2.03 2.21 2kznA7 PRO 125 HD2 0.00 0.13 0.25 -0.04 3.68 4.02 2kznA7 PRO 125 HD3 0.02 0.24 -0.03 -0.04 3.65 3.83 2kznA7 LYS 126 H -0.20 0.29 0.20 -0.55 8.42 8.16 2kznA7 LYS 126 HA -0.14 0.06 0.36 -0.75 4.32 3.85 2kznA7 LYS 126 HB2 0.10 0.05 0.06 -0.04 1.87 2.04 2kznA7 LYS 126 HB3 -0.07 0.05 0.12 -0.04 1.79 1.85 2kznA7 LYS 126 HG2 0.04 -0.09 0.11 -0.04 1.46 1.47 2kznA7 LYS 126 HG3 0.09 0.04 -0.11 -0.04 1.46 1.43 2kznA7 LYS 126 HD2 0.30 0.02 0.01 -0.04 1.69 1.98 2kznA7 LYS 126 HD3 0.13 0.03 -0.00 -0.04 1.68 1.80 2kznA7 LYS 126 HE2 0.13 -0.00 -0.04 -0.04 2.99 3.04 2kznA7 LYS 126 HE3 0.27 0.01 -0.02 -0.04 2.99 3.21 2kznA7 HIS 127 H 0.07 0.06 -0.46 -0.55 8.41 7.54 2kznA7 HIS 127 HA -0.03 0.13 0.50 -0.75 4.63 4.48 2kznA7 HIS 127 HB2 -0.02 0.02 0.06 -0.04 3.26 3.28 2kznA7 HIS 127 HB3 -0.03 0.01 0.04 -0.04 3.20 3.18 2kznA7 HIS 127 HD2 -0.03 0.01 -0.18 -0.04 6.97 6.72 2kznA7 HIS 127 HE1 -0.02 0.02 0.00 -0.04 7.75 7.71 2kznA7 LYS 128 H 0.03 0.29 -0.13 -0.55 8.42 8.06 2kznA7 LYS 128 HA -0.01 0.12 0.50 -0.75 4.32 4.17 2kznA7 LYS 128 HB2 -0.02 0.06 0.05 -0.04 1.87 1.93 2kznA7 LYS 128 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 2kznA7 LYS 128 HG2 0.05 0.03 -0.00 -0.04 1.46 1.50 2kznA7 LYS 128 HG3 0.06 -0.07 0.02 -0.04 1.46 1.42 2kznA7 LYS 128 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 2kznA7 LYS 128 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2kznA7 LYS 128 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2kznA7 LYS 128 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 2kznA7 LEU 129 H -0.08 0.42 -0.20 -0.55 8.37 7.97 2kznA7 LEU 129 HA -0.31 0.11 0.38 -0.75 4.35 3.77 2kznA7 LEU 129 HB2 -0.06 0.09 -0.00 -0.04 1.64 1.63 2kznA7 LEU 129 HB3 -0.10 -0.08 -0.07 -0.04 1.64 1.35 2kznA7 LEU 129 HG -0.13 0.23 -0.39 -0.04 1.64 1.31 2kznA7 LEU 129 HD13 -0.15 -0.04 -0.17 -0.04 0.93 0.53 2kznA7 LEU 129 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2kznA7 LYS 130 H -0.07 0.32 -0.39 -0.55 8.42 7.72 2kznA7 LYS 130 HA 0.13 -0.06 0.51 -0.75 4.32 4.15 2kznA7 LYS 130 HB2 -0.13 0.06 0.13 -0.04 1.87 1.88 2kznA7 LYS 130 HB3 -0.16 0.20 0.10 -0.04 1.79 1.89 2kznA7 LYS 130 HG2 -0.13 0.02 -0.16 -0.04 1.46 1.15 2kznA7 LYS 130 HG3 -0.35 -0.05 0.04 -0.04 1.46 1.07 2kznA7 LYS 130 HD2 -0.22 -0.01 0.03 -0.04 1.69 1.46 2kznA7 LYS 130 HD3 -0.22 0.04 0.01 -0.04 1.68 1.47 2kznA7 LYS 130 HE2 -0.24 -0.02 -0.00 -0.04 2.99 2.69 2kznA7 LYS 130 HE3 -0.15 0.00 -0.00 -0.04 2.99 2.80 2kznA7 GLU 131 H -0.08 0.19 -0.30 -0.55 8.60 7.86 2kznA7 GLU 131 HA -0.03 0.05 0.42 -0.75 4.29 3.99 2kznA7 GLU 131 HB2 -0.05 -0.05 0.13 -0.04 2.09 2.08 2kznA7 GLU 131 HB3 -0.06 0.23 0.15 -0.04 1.99 2.27 2kznA7 GLU 131 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 2kznA7 GLU 131 HG3 -0.03 0.03 -0.11 -0.04 2.34 2.20 2kznA7 GLU 132 H -0.18 0.26 -0.22 -0.55 8.60 7.92 2kznA7 GLU 132 HA -0.11 0.09 0.38 -0.75 4.29 3.89 2kznA7 GLU 132 HB2 -0.85 -0.02 0.05 -0.04 2.09 1.23 2kznA7 GLU 132 HB3 -0.49 0.05 0.04 -0.04 1.99 1.55 2kznA7 GLU 132 HG2 -0.17 0.21 -0.02 -0.04 2.34 2.31 2kznA7 GLU 132 HG3 -0.19 -0.06 -0.08 -0.04 2.34 1.96 2kznA7 GLY 133 H -0.08 0.16 -0.50 -0.55 8.43 7.47 2kznA7 GLY 133 HA2 -0.03 0.06 0.30 -0.51 4.01 3.83 2kznA7 GLY 133 HA3 0.03 0.17 0.85 -0.51 4.01 4.55 2kznA7 TYR 134 H 0.08 0.33 0.23 -0.55 8.29 8.38 2kznA7 TYR 134 HA 0.01 -0.03 0.15 -0.75 4.56 3.94 2kznA7 TYR 134 HB2 0.04 0.01 -0.08 -0.04 3.06 2.98 2kznA7 TYR 134 HB3 -0.03 -0.02 0.05 -0.04 2.98 2.93 2kznA7 TYR 134 HD2 0.01 0.13 0.02 -0.04 7.15 7.26 2kznA7 TYR 134 HE2 0.01 0.05 -0.00 -0.04 6.85 6.87 2kznA7 GLU 135 H -0.73 0.20 -0.42 -0.55 8.60 7.10 2kznA7 GLU 135 HA 0.01 0.03 0.20 -0.75 4.29 3.77 2kznA7 GLU 135 HB2 -0.10 0.02 0.05 -0.04 2.09 2.02 2kznA7 GLU 135 HB3 -0.42 -0.00 0.09 -0.04 1.99 1.62 2kznA7 GLU 135 HG2 -0.25 0.16 0.12 -0.04 2.34 2.34 2kznA7 GLU 135 HG3 -0.10 -0.07 0.12 -0.04 2.34 2.25 2kznA7 SER 136 H 0.04 0.31 -0.02 -0.55 8.46 8.24 2kznA7 SER 136 HA -0.05 0.13 0.47 -0.75 4.49 4.29 2kznA7 SER 136 HB2 -0.26 0.05 0.04 -0.04 3.95 3.74 2kznA7 SER 136 HB3 -0.17 0.00 0.05 -0.04 3.93 3.77 2kznA7 TYR 137 H 0.29 0.21 -0.27 -0.55 8.29 7.97 2kznA7 TYR 137 HA 0.04 0.06 0.22 -0.75 4.56 4.13 2kznA7 TYR 137 HB2 0.05 0.03 0.04 -0.04 3.06 3.13 2kznA7 TYR 137 HB3 0.02 -0.03 -0.06 -0.04 2.98 2.87 2kznA7 TYR 137 HD2 -0.02 -0.03 -0.26 -0.04 7.15 6.80 2kznA7 TYR 137 HE2 -0.03 0.25 -0.09 -0.04 6.85 6.94 2kznA7 LEU 138 H 0.26 0.67 0.02 -0.55 8.37 8.78 2kznA7 LEU 138 HA 0.33 -0.02 0.42 -0.75 4.35 4.33 2kznA7 LEU 138 HB2 0.22 0.14 -0.03 -0.04 1.64 1.93 2kznA7 LEU 138 HB3 0.20 0.04 0.02 -0.04 1.64 1.85 2kznA7 LEU 138 HG 0.23 -0.05 0.02 -0.04 1.64 1.81 2kznA7 LEU 138 HD13 0.16 -0.02 -0.04 -0.04 0.93 0.98 2kznA7 LEU 138 HD23 0.14 0.02 -0.02 -0.04 0.89 0.99 2kznA7 HIS 139 H 0.22 0.14 -0.63 -0.55 8.41 7.60 2kznA7 HIS 139 HA 0.06 0.19 0.63 -0.75 4.63 4.74 2kznA7 HIS 139 HB2 0.04 0.19 0.17 -0.04 3.26 3.62 2kznA7 HIS 139 HB3 0.01 0.14 0.08 -0.04 3.20 3.39 2kznA7 HIS 139 HD2 0.00 -0.00 -0.13 -0.04 6.97 6.79 2kznA7 HIS 139 HE1 0.02 -0.00 0.03 -0.04 7.75 7.75 2kznA7 LEU 140 H 0.17 0.26 -0.28 -0.55 8.37 7.98 2kznA7 LEU 140 HA 0.08 0.12 0.53 -0.75 4.35 4.33 2kznA7 LEU 140 HB2 0.08 0.07 0.07 -0.04 1.64 1.82 2kznA7 LEU 140 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.54 2kznA7 LEU 140 HG 0.04 0.28 0.06 -0.04 1.64 1.97 2kznA7 LEU 140 HD13 -0.10 -0.04 -0.05 -0.04 0.93 0.70 2kznA7 LEU 140 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2kznA7 PHE 141 H 0.24 0.44 0.06 -0.55 8.34 8.52 2kznA7 PHE 141 HA 0.04 -0.01 0.55 -0.75 4.62 4.45 2kznA7 PHE 141 HB2 0.08 -0.01 0.03 -0.04 3.15 3.21 2kznA7 PHE 141 HB3 0.07 -0.02 0.10 -0.04 3.06 3.17 2kznA7 PHE 141 HD2 0.06 0.02 0.05 -0.04 7.28 7.36 2kznA7 PHE 141 HE2 0.05 -0.04 0.01 -0.04 7.38 7.36 2kznA7 PHE 141 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.27 2kznA7 ASN 142 H 0.06 0.30 -0.49 -0.55 8.53 7.85 2kznA7 ASN 142 HA -0.28 0.06 0.60 -0.75 4.76 4.38 2kznA7 ASN 142 HB2 -0.27 -0.05 -0.10 -0.04 2.88 2.42 2kznA7 ASN 142 HB3 -0.01 0.10 0.09 -0.04 2.79 2.93 2kznA7 ASN 142 HD21 0.00 0.02 -0.15 -0.04 7.03 6.87 2kznA7 ASN 142 HD22 0.10 -0.06 -0.20 -0.04 7.74 7.54 2kznA7 LYS 143 H -0.21 0.09 -0.08 -0.55 8.42 7.67 2kznA7 LYS 143 HA -0.19 0.27 0.54 -0.75 4.32 4.18 2kznA7 LYS 143 HB2 -0.08 0.00 0.08 -0.04 1.87 1.83 2kznA7 LYS 143 HB3 -0.11 -0.08 0.08 -0.04 1.79 1.64 2kznA7 LYS 143 HG2 -0.06 0.02 0.04 -0.04 1.46 1.42 2kznA7 LYS 143 HG3 -0.02 -0.06 0.00 -0.04 1.46 1.34 2kznA7 LYS 143 HD2 0.03 -0.13 -0.14 -0.04 1.69 1.40 2kznA7 LYS 143 HD3 -0.02 0.21 -0.59 -0.04 1.68 1.25 2kznA7 LYS 143 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 2kznA7 LYS 143 HE3 0.02 -0.11 -0.00 -0.04 2.99 2.86 2kznA7 LEU 144 H -0.41 0.15 0.27 -0.55 8.37 7.84 2kznA7 LEU 144 HA 0.03 -0.00 0.45 -0.75 4.35 4.07 2kznA7 LEU 144 HB2 -0.28 0.00 0.15 -0.04 1.64 1.47 2kznA7 LEU 144 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.53 2kznA7 LEU 144 HG 0.03 -0.03 0.03 -0.04 1.64 1.62 2kznA7 LEU 144 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2kznA7 LEU 144 HD23 -0.10 0.08 0.06 -0.04 0.89 0.88 2kznA7 GLU 145 H 0.03 0.05 0.13 -0.55 8.60 8.27 2kznA7 GLU 145 HA -0.01 -0.02 0.36 -0.75 4.29 3.87 2kznA7 GLU 145 HB2 0.01 0.19 0.30 -0.04 2.09 2.55 2kznA7 GLU 145 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 2kznA7 GLU 145 HG2 0.00 -0.01 0.02 -0.04 2.34 2.32 2kznA7 GLU 145 HG3 0.01 -0.07 -0.22 -0.04 2.34 2.02 2kznA7 HIS 146 H -0.13 0.11 0.11 -0.55 8.41 7.95 2kznA7 HIS 146 HA 0.01 0.18 0.78 -0.75 4.63 4.84 2kznA7 HIS 146 HB2 -0.02 -0.07 0.03 -0.04 3.26 3.16 2kznA7 HIS 146 HB3 -0.03 0.27 -0.18 -0.04 3.20 3.21 2kznA7 HIS 146 HD2 -0.05 -0.05 -0.17 -0.04 6.97 6.66 2kznA7 HIS 146 HE1 -0.04 -0.04 -0.04 -0.04 7.75 7.59 2kznA7 HIS 147 H 0.13 0.26 0.03 -0.55 8.41 8.29 2kznA7 HIS 147 HA -0.06 0.18 0.45 -0.75 4.63 4.45 2kznA7 HIS 147 HB2 -0.05 0.07 -0.17 -0.04 3.26 3.07 2kznA7 HIS 147 HB3 -0.01 0.01 -0.03 -0.04 3.20 3.13 2kznA7 HIS 147 HD2 -0.04 0.02 0.02 -0.04 6.97 6.92 2kznA7 HIS 147 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.71