============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 28 1.000 -1.792 14.047 6.681 -99.200 -91.000 PHE 29 1.000 -0.066 10.243 1.244 -99.200 -91.000 PHE 31 1.000 -12.044 8.525 2.473 -99.200 -91.000 PHE 36 1.000 -11.954 19.795 -1.546 -99.200 -91.000 TYR 41 0.840 -1.376 12.585 -4.814 -99.200 -91.000 HIS 47 0.900 -3.462 2.922 -12.272 -99.200 -91.000 PHE 51 1.000 -1.306 3.820 2.036 -99.200 -91.000 TYR 63 0.840 -4.837 -4.247 -6.436 -99.200 -91.000 PHE 73 1.000 2.898 0.581 0.820 -99.200 -91.000 TYR 83 0.840 1.120 17.109 -8.309 -99.200 -91.000 TYR 90 0.840 0.541 16.758 3.335 -99.200 -91.000 TYR 91 0.840 10.155 13.192 0.575 -99.200 -91.000 HIS 99 0.900 12.502 1.104 6.355 -99.200 -91.000 HIS 112 0.900 5.033 -18.519 9.413 -99.200 -91.000 HIS 113 0.900 9.727 -24.971 12.095 -99.200 -91.000 HIS 114 0.900 12.097 -21.985 4.921 -99.200 -91.000 HIS 115 0.900 8.072 -28.454 3.328 -99.200 -91.000 HIS 116 0.900 14.103 -28.486 -1.517 -99.200 -91.000 HIS 117 0.900 17.728 -25.325 2.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i7kA13 MET 0 HA -0.00 -0.04 0.13 -0.75 4.52 3.86 2i7kA13 MET 0 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 2i7kA13 MET 0 HB3 0.00 0.01 0.14 -0.04 2.03 2.13 2i7kA13 MET 0 HG2 0.00 0.01 0.07 -0.04 2.63 2.66 2i7kA13 MET 0 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.56 2i7kA13 MET 0 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 2i7kA13 GLU 1 H -0.00 0.19 -0.05 -0.55 8.60 8.19 2i7kA13 GLU 1 HA 0.00 0.06 0.47 -0.75 4.29 4.07 2i7kA13 GLU 1 HB2 0.00 0.03 -0.34 -0.04 2.09 1.74 2i7kA13 GLU 1 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 2i7kA13 GLU 1 HG2 0.00 -0.09 0.02 -0.04 2.34 2.23 2i7kA13 GLU 1 HG3 0.00 0.11 0.21 -0.04 2.34 2.62 2i7kA13 GLU 2 H -0.00 0.28 0.12 -0.55 8.60 8.46 2i7kA13 GLU 2 HA -0.00 0.16 0.95 -0.75 4.29 4.64 2i7kA13 GLU 2 HB2 -0.00 -0.01 0.00 -0.04 2.09 2.04 2i7kA13 GLU 2 HB3 -0.00 0.04 -0.04 -0.04 1.99 1.95 2i7kA13 GLU 2 HG2 -0.00 -0.04 0.15 -0.04 2.34 2.41 2i7kA13 GLU 2 HG3 -0.00 0.06 -0.03 -0.04 2.34 2.32 2i7kA13 VAL 3 H -0.00 0.20 0.18 -0.55 8.24 8.07 2i7kA13 VAL 3 HA -0.00 0.01 0.39 -0.75 4.13 3.77 2i7kA13 VAL 3 HB -0.00 0.24 0.20 -0.04 2.12 2.52 2i7kA13 VAL 3 HG13 -0.00 -0.00 0.15 -0.04 0.97 1.08 2i7kA13 VAL 3 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.78 2i7kA13 GLU 4 H -0.00 0.05 -0.50 -0.55 8.60 7.61 2i7kA13 GLU 4 HA -0.00 0.26 0.82 -0.75 4.29 4.61 2i7kA13 GLU 4 HB2 0.00 -0.05 -0.12 -0.04 2.09 1.88 2i7kA13 GLU 4 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 2i7kA13 GLU 4 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 2i7kA13 GLU 4 HG3 -0.00 0.05 -0.08 -0.04 2.34 2.27 2i7kA13 GLN 5 H 0.00 -0.04 -0.12 -0.55 8.47 7.77 2i7kA13 GLN 5 HA 0.01 0.25 0.82 -0.75 4.36 4.68 2i7kA13 GLN 5 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 2i7kA13 GLN 5 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2i7kA13 GLN 5 HG2 0.00 0.08 -0.02 -0.04 2.40 2.43 2i7kA13 GLN 5 HG3 0.00 -0.11 -0.20 -0.04 2.39 2.04 2i7kA13 GLN 5 HE21 -0.00 -0.28 0.05 -0.04 6.97 6.70 2i7kA13 GLN 5 HE22 -0.00 0.09 0.07 -0.04 7.69 7.80 2i7kA13 THR 6 H 0.00 -0.00 -0.15 -0.55 8.28 7.58 2i7kA13 THR 6 HA 0.00 0.07 0.35 -0.75 4.39 4.06 2i7kA13 THR 6 HB -0.00 0.05 -0.03 -0.04 4.32 4.30 2i7kA13 THR 6 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 2i7kA13 PRO 7 HA -0.01 0.06 0.35 -0.51 4.44 4.33 2i7kA13 PRO 7 HB2 -0.01 0.10 -0.06 -0.04 2.28 2.27 2i7kA13 PRO 7 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 2i7kA13 PRO 7 HG2 -0.00 0.13 -0.10 -0.04 2.03 2.02 2i7kA13 PRO 7 HG3 -0.00 0.10 0.01 -0.04 2.03 2.10 2i7kA13 PRO 7 HD2 -0.00 -0.11 -0.36 -0.04 3.68 3.16 2i7kA13 PRO 7 HD3 -0.00 0.18 0.04 -0.04 3.65 3.83 2i7kA13 LEU 8 H 0.00 0.18 -0.40 -0.55 8.37 7.61 2i7kA13 LEU 8 HA 0.00 0.08 0.44 -0.75 4.35 4.12 2i7kA13 LEU 8 HB2 0.01 0.04 0.20 -0.04 1.64 1.85 2i7kA13 LEU 8 HB3 0.01 0.01 0.03 -0.04 1.64 1.64 2i7kA13 LEU 8 HG 0.01 0.03 0.10 -0.04 1.64 1.73 2i7kA13 LEU 8 HD13 0.01 0.01 0.09 -0.04 0.93 1.00 2i7kA13 LEU 8 HD23 0.02 0.01 0.06 -0.04 0.89 0.94 2i7kA13 GLN 9 H 0.01 0.56 -0.06 -0.55 8.47 8.42 2i7kA13 GLN 9 HA 0.02 0.03 0.46 -0.75 4.36 4.11 2i7kA13 GLN 9 HB2 0.01 -0.01 0.11 -0.04 2.15 2.23 2i7kA13 GLN 9 HB3 0.01 0.12 0.15 -0.04 2.02 2.25 2i7kA13 GLN 9 HG2 0.01 -0.09 -0.09 -0.04 2.40 2.19 2i7kA13 GLN 9 HG3 0.02 0.09 0.06 -0.04 2.39 2.52 2i7kA13 GLN 9 HE21 0.02 0.42 0.16 -0.04 6.97 7.53 2i7kA13 GLN 9 HE22 0.01 0.15 0.03 -0.04 7.69 7.83 2i7kA13 GLU 10 H 0.00 0.47 -0.26 -0.55 8.60 8.26 2i7kA13 GLU 10 HA -0.00 0.01 0.41 -0.75 4.29 3.96 2i7kA13 GLU 10 HB2 -0.01 0.23 0.19 -0.04 2.09 2.47 2i7kA13 GLU 10 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.92 2i7kA13 GLU 10 HG2 -0.00 0.12 0.02 -0.04 2.34 2.43 2i7kA13 GLU 10 HG3 -0.00 -0.05 -0.05 -0.04 2.34 2.19 2i7kA13 ALA 11 H -0.00 0.48 -0.10 -0.55 8.40 8.23 2i7kA13 ALA 11 HA -0.01 0.01 0.43 -0.75 4.34 4.01 2i7kA13 ALA 11 HB3 -0.01 0.04 0.10 -0.04 1.41 1.51 2i7kA13 LEU 12 H -0.00 0.44 -0.29 -0.55 8.37 7.97 2i7kA13 LEU 12 HA -0.03 -0.01 0.39 -0.75 4.35 3.94 2i7kA13 LEU 12 HB2 0.01 0.15 0.21 -0.04 1.64 1.97 2i7kA13 LEU 12 HB3 0.01 0.00 -0.02 -0.04 1.64 1.60 2i7kA13 LEU 12 HG -0.01 -0.05 -0.04 -0.04 1.64 1.50 2i7kA13 LEU 12 HD13 0.04 0.06 -0.12 -0.04 0.93 0.86 2i7kA13 LEU 12 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.76 2i7kA13 ASN 13 H -0.00 0.55 -0.13 -0.55 8.53 8.40 2i7kA13 ASN 13 HA -0.01 0.01 0.46 -0.75 4.76 4.47 2i7kA13 ASN 13 HB2 0.00 -0.05 0.07 -0.04 2.88 2.87 2i7kA13 ASN 13 HB3 0.01 0.07 0.11 -0.04 2.79 2.93 2i7kA13 ASN 13 HD21 0.00 0.04 0.04 -0.04 7.03 7.08 2i7kA13 ASN 13 HD22 -0.00 -0.08 0.11 -0.04 7.74 7.73 2i7kA13 GLN 14 H -0.02 0.41 -0.31 -0.55 8.47 8.01 2i7kA13 GLN 14 HA -0.02 0.02 0.42 -0.75 4.36 4.04 2i7kA13 GLN 14 HB2 -0.02 0.15 0.19 -0.04 2.15 2.44 2i7kA13 GLN 14 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.96 2i7kA13 GLN 14 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 2i7kA13 GLN 14 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 2i7kA13 GLN 14 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.82 2i7kA13 GLN 14 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.61 2i7kA13 LEU 15 H -0.05 0.61 -0.10 -0.55 8.37 8.29 2i7kA13 LEU 15 HA -0.07 0.02 0.40 -0.75 4.35 3.94 2i7kA13 LEU 15 HB2 -0.08 0.01 0.02 -0.04 1.64 1.55 2i7kA13 LEU 15 HB3 -0.08 0.16 0.16 -0.04 1.64 1.83 2i7kA13 LEU 15 HG -0.17 -0.01 -0.07 -0.04 1.64 1.35 2i7kA13 LEU 15 HD13 -0.23 0.01 -0.22 -0.04 0.93 0.45 2i7kA13 LEU 15 HD23 -0.20 -0.00 -0.01 -0.04 0.89 0.63 2i7kA13 MET 16 H -0.08 0.50 -0.18 -0.55 8.47 8.16 2i7kA13 MET 16 HA -0.18 0.01 0.44 -0.75 4.52 4.03 2i7kA13 MET 16 HB2 -0.06 0.19 0.15 -0.04 2.15 2.39 2i7kA13 MET 16 HB3 -0.03 0.05 -0.01 -0.04 2.03 2.00 2i7kA13 MET 16 HG2 0.01 0.01 0.01 -0.04 2.63 2.62 2i7kA13 MET 16 HG3 -0.13 -0.06 0.06 -0.04 2.56 2.39 2i7kA13 MET 16 HE3 -0.24 -0.01 -0.02 -0.04 2.10 1.78 2i7kA13 ARG 17 H -0.04 0.65 -0.16 -0.55 8.46 8.36 2i7kA13 ARG 17 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 2i7kA13 ARG 17 HB2 -0.02 0.15 0.23 -0.04 1.90 2.22 2i7kA13 ARG 17 HB3 -0.01 -0.05 -0.02 -0.04 1.80 1.68 2i7kA13 ARG 17 HG2 0.01 -0.07 0.03 -0.04 1.67 1.59 2i7kA13 ARG 17 HG3 -0.00 0.09 0.02 -0.04 1.67 1.74 2i7kA13 ARG 17 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 2i7kA13 ARG 17 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.15 2i7kA13 GLN 18 H -0.04 0.60 -0.23 -0.55 8.47 8.25 2i7kA13 GLN 18 HA -0.02 0.04 0.42 -0.75 4.36 4.04 2i7kA13 GLN 18 HB2 -0.03 0.14 0.13 -0.04 2.15 2.35 2i7kA13 GLN 18 HB3 -0.05 0.04 0.12 -0.04 2.02 2.09 2i7kA13 GLN 18 HG2 -0.02 -0.03 -0.09 -0.04 2.40 2.21 2i7kA13 GLN 18 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 2i7kA13 GLN 18 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.91 2i7kA13 GLN 18 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.58 2i7kA13 LEU 19 H -0.09 0.53 -0.09 -0.55 8.37 8.17 2i7kA13 LEU 19 HA -0.05 0.04 0.47 -0.75 4.35 4.06 2i7kA13 LEU 19 HB2 -0.13 -0.08 0.08 -0.04 1.64 1.47 2i7kA13 LEU 19 HB3 -0.14 0.01 0.07 -0.04 1.64 1.54 2i7kA13 LEU 19 HG -0.19 0.16 0.28 -0.04 1.64 1.84 2i7kA13 LEU 19 HD13 -0.45 -0.00 -0.13 -0.04 0.93 0.31 2i7kA13 LEU 19 HD23 -0.43 -0.04 -0.05 -0.04 0.89 0.33 2i7kA13 GLN 20 H -0.07 0.59 -0.24 -0.55 8.47 8.20 2i7kA13 GLN 20 HA 0.04 -0.09 0.38 -0.75 4.36 3.93 2i7kA13 GLN 20 HB2 -0.00 0.14 0.09 -0.04 2.15 2.33 2i7kA13 GLN 20 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 2i7kA13 GLN 20 HG2 0.08 0.02 -0.17 -0.04 2.40 2.29 2i7kA13 GLN 20 HG3 0.14 -0.10 -0.05 -0.04 2.39 2.34 2i7kA13 GLN 20 HE21 0.11 -0.02 -0.08 -0.04 6.97 6.95 2i7kA13 GLN 20 HE22 0.11 -0.01 -0.13 -0.04 7.69 7.62 2i7kA13 ARG 21 H 0.00 0.49 -0.28 -0.55 8.46 8.12 2i7kA13 ARG 21 HA 0.03 0.02 0.38 -0.75 4.34 4.02 2i7kA13 ARG 21 HB2 0.01 0.13 0.14 -0.04 1.90 2.14 2i7kA13 ARG 21 HB3 0.01 0.07 0.02 -0.04 1.80 1.85 2i7kA13 ARG 21 HG2 0.02 -0.03 0.09 -0.04 1.67 1.71 2i7kA13 ARG 21 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 2i7kA13 ARG 21 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 2i7kA13 ARG 21 HD3 0.01 0.07 -0.13 -0.04 3.22 3.13 2i7kA13 LYS 22 H 0.01 0.18 -0.68 -0.55 8.42 7.38 2i7kA13 LYS 22 HA 0.01 0.02 0.36 -0.75 4.32 3.95 2i7kA13 LYS 22 HB2 0.01 0.12 0.22 -0.04 1.87 2.18 2i7kA13 LYS 22 HB3 0.03 -0.27 0.21 -0.04 1.79 1.72 2i7kA13 LYS 22 HG2 0.02 -0.08 0.01 -0.04 1.46 1.36 2i7kA13 LYS 22 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2i7kA13 LYS 22 HD2 0.01 0.01 0.06 -0.04 1.69 1.72 2i7kA13 LYS 22 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 2i7kA13 LYS 22 HE2 0.00 0.06 0.03 -0.04 2.99 3.04 2i7kA13 LYS 22 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 2i7kA13 ASP 23 H 0.04 0.01 -0.07 -0.55 8.40 7.83 2i7kA13 ASP 23 HA 0.03 0.10 0.30 -0.75 4.63 4.30 2i7kA13 ASP 23 HB2 0.00 0.29 0.44 -0.04 2.71 3.40 2i7kA13 ASP 23 HB3 -0.01 -0.08 -0.16 -0.04 2.70 2.42 2i7kA13 PRO 24 HA -0.19 0.09 0.44 -0.51 4.44 4.26 2i7kA13 PRO 24 HB2 0.11 0.12 0.04 -0.04 2.28 2.50 2i7kA13 PRO 24 HB3 -0.04 -0.04 0.17 -0.04 2.02 2.07 2i7kA13 PRO 24 HG2 0.03 0.08 0.07 -0.04 2.03 2.17 2i7kA13 PRO 24 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 2i7kA13 PRO 24 HD2 0.04 0.06 0.19 -0.04 3.68 3.92 2i7kA13 PRO 24 HD3 -0.00 0.23 0.01 -0.04 3.65 3.85 2i7kA13 SER 25 H 0.13 0.15 -0.13 -0.55 8.46 8.07 2i7kA13 SER 25 HA 0.61 0.03 0.30 -0.75 4.49 4.68 2i7kA13 SER 25 HB2 0.13 0.07 -0.01 -0.04 3.95 4.10 2i7kA13 SER 25 HB3 0.15 0.22 0.12 -0.04 3.93 4.38 2i7kA13 ALA 26 H 0.15 0.26 -0.56 -0.55 8.40 7.71 2i7kA13 ALA 26 HA 0.16 0.04 0.30 -0.75 4.34 4.09 2i7kA13 ALA 26 HB3 0.14 0.03 0.06 -0.04 1.41 1.60 2i7kA13 PHE 27 H 0.24 0.44 -0.38 -0.55 8.34 8.08 2i7kA13 PHE 27 HA -0.23 0.08 0.50 -0.75 4.62 4.22 2i7kA13 PHE 27 HB2 -0.48 0.22 0.16 -0.04 3.15 3.00 2i7kA13 PHE 27 HB3 -0.92 -0.03 0.02 -0.04 3.06 2.08 2i7kA13 PHE 27 HD2 -0.54 -0.04 -0.03 -0.04 7.28 6.63 2i7kA13 PHE 27 HE2 -0.69 -0.03 -0.01 -0.04 7.38 6.61 2i7kA13 PHE 27 HZ -0.24 -0.01 -0.01 -0.04 7.32 7.02 2i7kA13 PHE 28 H 0.12 0.31 -0.19 -0.55 8.34 8.03 2i7kA13 PHE 28 HA -0.05 0.20 0.93 -0.75 4.62 4.95 2i7kA13 PHE 28 HB2 -0.40 0.02 0.13 -0.04 3.15 2.86 2i7kA13 PHE 28 HB3 -0.47 -0.10 0.23 -0.04 3.06 2.67 2i7kA13 PHE 28 HD2 0.02 0.00 -0.04 -0.04 7.28 7.22 2i7kA13 PHE 28 HE2 0.16 -0.00 -0.03 -0.04 7.38 7.47 2i7kA13 PHE 28 HZ 0.27 0.01 -0.02 -0.04 7.32 7.54 2i7kA13 SER 29 H 0.17 0.35 -0.39 -0.55 8.46 8.03 2i7kA13 SER 29 HA 0.29 -0.01 0.76 -0.75 4.49 4.78 2i7kA13 SER 29 HB2 0.23 0.11 0.04 -0.04 3.95 4.29 2i7kA13 SER 29 HB3 0.26 -0.03 0.12 -0.04 3.93 4.23 2i7kA13 PHE 30 H 0.18 0.19 -0.37 -0.55 8.34 7.79 2i7kA13 PHE 30 HA 0.04 0.17 0.67 -0.75 4.62 4.75 2i7kA13 PHE 30 HB2 0.00 0.02 -0.19 -0.04 3.15 2.94 2i7kA13 PHE 30 HB3 0.00 0.01 -0.19 -0.04 3.06 2.85 2i7kA13 PHE 30 HD2 0.03 0.04 -0.13 -0.04 7.28 7.18 2i7kA13 PHE 30 HE2 0.02 -0.01 -0.00 -0.04 7.38 7.35 2i7kA13 PHE 30 HZ 0.02 -0.02 0.00 -0.04 7.32 7.28 2i7kA13 PRO 31 HA 0.04 -0.10 0.40 -0.51 4.44 4.27 2i7kA13 PRO 31 HB2 0.05 0.05 0.13 -0.04 2.28 2.48 2i7kA13 PRO 31 HB3 0.03 0.04 0.07 -0.04 2.02 2.11 2i7kA13 PRO 31 HG2 -0.08 0.10 0.04 -0.04 2.03 2.04 2i7kA13 PRO 31 HG3 -0.07 -0.03 -0.06 -0.04 2.03 1.83 2i7kA13 PRO 31 HD2 -0.10 0.16 0.13 -0.04 3.68 3.82 2i7kA13 PRO 31 HD3 -0.40 0.14 0.13 -0.04 3.65 3.47 2i7kA13 VAL 32 H 0.03 0.05 0.29 -0.55 8.24 8.06 2i7kA13 VAL 32 HA -0.01 0.03 0.35 -0.75 4.13 3.75 2i7kA13 VAL 32 HB -0.12 -0.06 0.02 -0.04 2.12 1.92 2i7kA13 VAL 32 HG13 -0.49 0.04 0.05 -0.04 0.97 0.53 2i7kA13 VAL 32 HG23 0.05 -0.00 0.10 -0.04 0.95 1.05 2i7kA13 THR 33 H 0.03 0.02 0.25 -0.55 8.28 8.04 2i7kA13 THR 33 HA 0.07 0.29 0.80 -0.75 4.39 4.79 2i7kA13 THR 33 HB 0.10 -0.18 0.21 -0.04 4.32 4.42 2i7kA13 THR 33 HG23 0.06 0.07 0.07 -0.04 1.22 1.39 2i7kA13 ASP 34 H 0.08 0.24 0.17 -0.55 8.40 8.35 2i7kA13 ASP 34 HA 0.08 0.07 0.45 -0.75 4.63 4.48 2i7kA13 ASP 34 HB2 0.07 -0.02 0.15 -0.04 2.71 2.87 2i7kA13 ASP 34 HB3 0.09 0.06 0.01 -0.04 2.70 2.82 2i7kA13 PHE 35 H 0.18 -0.23 -0.40 -0.55 8.34 7.34 2i7kA13 PHE 35 HA 0.01 0.30 0.91 -0.75 4.62 5.09 2i7kA13 PHE 35 HB2 0.00 0.04 -0.05 -0.04 3.15 3.10 2i7kA13 PHE 35 HB3 -0.00 -0.10 0.06 -0.04 3.06 2.98 2i7kA13 PHE 35 HD2 -0.02 -0.01 -0.16 -0.04 7.28 7.05 2i7kA13 PHE 35 HE2 -0.03 0.00 -0.04 -0.04 7.38 7.26 2i7kA13 PHE 35 HZ -0.03 0.00 -0.03 -0.04 7.32 7.22 2i7kA13 ILE 36 H 0.21 -0.15 0.05 -0.55 8.25 7.82 2i7kA13 ILE 36 HA 0.01 0.15 0.44 -0.75 4.18 4.02 2i7kA13 ILE 36 HB 0.08 -0.28 0.21 -0.04 1.89 1.85 2i7kA13 ILE 36 HG12 0.09 0.07 0.02 -0.04 1.49 1.63 2i7kA13 ILE 36 HG13 0.24 -0.08 0.04 -0.04 1.21 1.37 2i7kA13 ILE 36 HG23 -0.02 0.03 -0.13 -0.04 0.93 0.77 2i7kA13 ILE 36 HD13 0.13 0.05 -0.05 -0.04 0.88 0.98 2i7kA13 ALA 37 H 0.00 0.17 -0.11 -0.55 8.40 7.92 2i7kA13 ALA 37 HA -0.12 0.31 0.93 -0.75 4.34 4.71 2i7kA13 ALA 37 HB3 -0.21 -0.15 0.14 -0.04 1.41 1.15 2i7kA13 PRO 38 HA 0.02 0.16 0.42 -0.51 4.44 4.53 2i7kA13 PRO 38 HB2 -0.09 0.05 0.09 -0.04 2.28 2.28 2i7kA13 PRO 38 HB3 -0.08 0.03 0.13 -0.04 2.02 2.06 2i7kA13 PRO 38 HG2 0.18 0.08 0.02 -0.04 2.03 2.27 2i7kA13 PRO 38 HG3 -0.02 0.08 0.12 -0.04 2.03 2.17 2i7kA13 PRO 38 HD2 0.35 0.02 0.24 -0.04 3.68 4.25 2i7kA13 PRO 38 HD3 0.02 0.20 0.23 -0.04 3.65 4.06 2i7kA13 GLY 39 H 0.33 -0.17 -0.63 -0.55 8.43 7.42 2i7kA13 GLY 39 HA2 0.14 0.04 0.19 -0.51 4.01 3.87 2i7kA13 GLY 39 HA3 0.27 0.27 0.82 -0.51 4.01 4.85 2i7kA13 TYR 40 H 0.43 0.01 0.03 -0.55 8.29 8.20 2i7kA13 TYR 40 HA -0.04 0.12 0.41 -0.75 4.56 4.29 2i7kA13 TYR 40 HB2 0.07 -0.09 0.10 -0.04 3.06 3.10 2i7kA13 TYR 40 HB3 0.03 0.13 -0.05 -0.04 2.98 3.05 2i7kA13 TYR 40 HD2 0.14 -0.12 0.02 -0.04 7.15 7.15 2i7kA13 TYR 40 HE2 0.06 0.06 0.03 -0.04 6.85 6.95 2i7kA13 SER 41 H 0.13 0.01 -0.24 -0.55 8.46 7.82 2i7kA13 SER 41 HA 0.03 0.27 0.24 -0.75 4.49 4.28 2i7kA13 SER 41 HB2 0.07 -0.12 -0.05 -0.04 3.95 3.81 2i7kA13 SER 41 HB3 0.03 0.02 -0.17 -0.04 3.93 3.77 2i7kA13 MET 42 H -0.04 -0.02 -0.75 -0.55 8.47 7.11 2i7kA13 MET 42 HA -0.05 0.07 0.41 -0.75 4.52 4.20 2i7kA13 MET 42 HB2 -0.07 0.05 0.13 -0.04 2.15 2.21 2i7kA13 MET 42 HB3 -0.10 0.03 -0.06 -0.04 2.03 1.86 2i7kA13 MET 42 HG2 -0.01 0.01 0.01 -0.04 2.63 2.60 2i7kA13 MET 42 HG3 -0.00 -0.07 -0.06 -0.04 2.56 2.38 2i7kA13 MET 42 HE3 0.06 -0.02 -0.01 -0.04 2.10 2.09 2i7kA13 ILE 43 H -0.38 0.38 -0.02 -0.55 8.25 7.68 2i7kA13 ILE 43 HA -0.18 0.16 0.80 -0.75 4.18 4.20 2i7kA13 ILE 43 HB -0.70 -0.01 0.03 -0.04 1.89 1.17 2i7kA13 ILE 43 HG12 -0.14 0.01 0.03 -0.04 1.49 1.35 2i7kA13 ILE 43 HG13 -0.12 -0.01 -0.03 -0.04 1.21 1.01 2i7kA13 ILE 43 HG23 -0.69 -0.01 -0.09 -0.04 0.93 0.11 2i7kA13 ILE 43 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.66 2i7kA13 ILE 44 H -0.31 0.21 0.12 -0.55 8.25 7.72 2i7kA13 ILE 44 HA -0.11 0.06 0.66 -0.75 4.18 4.03 2i7kA13 ILE 44 HB -0.22 -0.04 0.19 -0.04 1.89 1.78 2i7kA13 ILE 44 HG12 -0.30 -0.05 -0.01 -0.04 1.49 1.08 2i7kA13 ILE 44 HG13 -0.32 0.10 -0.02 -0.04 1.21 0.94 2i7kA13 ILE 44 HG23 -0.05 -0.02 -0.27 -0.04 0.93 0.55 2i7kA13 ILE 44 HD13 -0.12 0.00 -0.04 -0.04 0.88 0.68 2i7kA13 LYS 45 H -0.05 0.30 0.00 -0.55 8.42 8.11 2i7kA13 LYS 45 HA -0.03 0.14 0.28 -0.75 4.32 3.95 2i7kA13 LYS 45 HB2 -0.04 0.05 0.10 -0.04 1.87 1.94 2i7kA13 LYS 45 HB3 -0.04 -0.04 -0.05 -0.04 1.79 1.62 2i7kA13 LYS 45 HG2 -0.06 -0.02 0.03 -0.04 1.46 1.36 2i7kA13 LYS 45 HG3 -0.05 0.09 -0.00 -0.04 1.46 1.45 2i7kA13 LYS 45 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2i7kA13 LYS 45 HD3 -0.08 -0.04 -0.03 -0.04 1.68 1.49 2i7kA13 LYS 45 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.87 2i7kA13 LYS 45 HE3 -0.04 0.06 0.00 -0.04 2.99 2.97 2i7kA13 HIS 46 H 0.07 0.08 -0.27 -0.55 8.41 7.75 2i7kA13 HIS 46 HA 0.02 0.19 0.86 -0.75 4.63 4.95 2i7kA13 HIS 46 HB2 0.00 -0.03 -0.03 -0.04 3.26 3.16 2i7kA13 HIS 46 HB3 0.00 0.02 0.11 -0.04 3.20 3.28 2i7kA13 HIS 46 HD2 0.02 -0.01 -0.04 -0.04 6.97 6.90 2i7kA13 HIS 46 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.71 2i7kA13 PRO 47 HA 0.02 0.12 0.31 -0.51 4.44 4.38 2i7kA13 PRO 47 HB2 0.14 -0.12 -0.07 -0.04 2.28 2.19 2i7kA13 PRO 47 HB3 0.28 0.04 -0.01 -0.04 2.02 2.29 2i7kA13 PRO 47 HG2 0.17 -0.06 -0.04 -0.04 2.03 2.06 2i7kA13 PRO 47 HG3 0.15 0.27 -0.13 -0.04 2.03 2.28 2i7kA13 PRO 47 HD2 0.15 -0.06 0.10 -0.04 3.68 3.82 2i7kA13 PRO 47 HD3 0.11 0.47 -0.58 -0.04 3.65 3.61 2i7kA13 MET 48 H 0.08 0.12 -0.07 -0.55 8.47 8.05 2i7kA13 MET 48 HA 0.02 -0.08 0.31 -0.75 4.52 4.01 2i7kA13 MET 48 HB2 -0.09 0.28 0.01 -0.04 2.15 2.31 2i7kA13 MET 48 HB3 -0.08 -0.06 0.04 -0.04 2.03 1.88 2i7kA13 MET 48 HG2 -0.22 0.03 -0.50 -0.04 2.63 1.89 2i7kA13 MET 48 HG3 -0.32 0.01 -0.11 -0.04 2.56 2.10 2i7kA13 MET 48 HE3 0.02 0.00 -0.07 -0.04 2.10 2.02 2i7kA13 ASP 49 H 0.01 -0.02 0.02 -0.55 8.40 7.86 2i7kA13 ASP 49 HA -0.22 0.26 0.46 -0.75 4.63 4.38 2i7kA13 ASP 49 HB2 -0.09 0.12 0.10 -0.04 2.71 2.80 2i7kA13 ASP 49 HB3 -0.04 0.08 0.09 -0.04 2.70 2.79 2i7kA13 PHE 50 H -0.43 0.49 0.25 -0.55 8.34 8.09 2i7kA13 PHE 50 HA 0.08 0.08 0.40 -0.75 4.62 4.43 2i7kA13 PHE 50 HB2 0.12 0.07 0.11 -0.04 3.15 3.41 2i7kA13 PHE 50 HB3 0.10 -0.01 0.07 -0.04 3.06 3.18 2i7kA13 PHE 50 HD2 0.20 0.01 -0.08 -0.04 7.28 7.36 2i7kA13 PHE 50 HE2 0.11 -0.01 -0.00 -0.04 7.38 7.44 2i7kA13 PHE 50 HZ 0.07 0.00 -0.03 -0.04 7.32 7.33 2i7kA13 SER 51 H 0.10 0.11 -0.36 -0.55 8.46 7.77 2i7kA13 SER 51 HA 0.03 0.16 0.39 -0.75 4.49 4.32 2i7kA13 SER 51 HB2 -0.01 -0.08 -0.72 -0.04 3.95 3.09 2i7kA13 SER 51 HB3 -0.12 -0.03 -0.21 -0.04 3.93 3.53 2i7kA13 THR 52 H 0.03 0.04 -0.36 -0.55 8.28 7.44 2i7kA13 THR 52 HA 0.03 0.12 0.40 -0.75 4.39 4.19 2i7kA13 THR 52 HB 0.05 0.01 0.04 -0.04 4.32 4.37 2i7kA13 THR 52 HG23 0.09 0.03 -0.08 -0.04 1.22 1.21 2i7kA13 MET 53 H 0.07 0.53 -0.23 -0.55 8.47 8.30 2i7kA13 MET 53 HA 0.14 0.05 0.37 -0.75 4.52 4.33 2i7kA13 MET 53 HB2 -0.28 -0.05 -0.04 -0.04 2.15 1.75 2i7kA13 MET 53 HB3 -0.10 0.08 -0.05 -0.04 2.03 1.93 2i7kA13 MET 53 HG2 0.15 0.03 0.13 -0.04 2.63 2.90 2i7kA13 MET 53 HG3 0.07 0.02 -0.11 -0.04 2.56 2.49 2i7kA13 MET 53 HE3 -0.06 -0.01 -0.05 -0.04 2.10 1.93 2i7kA13 LYS 54 H 0.09 0.47 -0.29 -0.55 8.42 8.14 2i7kA13 LYS 54 HA 0.06 0.01 0.36 -0.75 4.32 3.99 2i7kA13 LYS 54 HB2 0.08 0.17 0.16 -0.04 1.87 2.23 2i7kA13 LYS 54 HB3 0.05 0.04 0.11 -0.04 1.79 1.95 2i7kA13 LYS 54 HG2 0.03 -0.07 0.01 -0.04 1.46 1.40 2i7kA13 LYS 54 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 2i7kA13 LYS 54 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 2i7kA13 LYS 54 HD3 0.02 0.03 -0.13 -0.04 1.68 1.56 2i7kA13 LYS 54 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.84 2i7kA13 LYS 54 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2i7kA13 GLU 55 H 0.05 0.43 -0.30 -0.55 8.60 8.23 2i7kA13 GLU 55 HA 0.03 0.04 0.39 -0.75 4.29 3.99 2i7kA13 GLU 55 HB2 0.01 0.23 0.17 -0.04 2.09 2.46 2i7kA13 GLU 55 HB3 0.03 0.02 -0.02 -0.04 1.99 1.98 2i7kA13 GLU 55 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 2i7kA13 GLU 55 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 2i7kA13 LYS 56 H 0.12 0.37 -0.35 -0.55 8.42 8.01 2i7kA13 LYS 56 HA 0.03 0.06 0.42 -0.75 4.32 4.09 2i7kA13 LYS 56 HB2 0.35 0.15 0.17 -0.04 1.87 2.50 2i7kA13 LYS 56 HB3 0.05 -0.09 -0.10 -0.04 1.79 1.61 2i7kA13 LYS 56 HG2 -0.09 -0.02 -0.02 -0.04 1.46 1.29 2i7kA13 LYS 56 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 2i7kA13 LYS 56 HD2 0.12 0.08 -0.02 -0.04 1.69 1.83 2i7kA13 LYS 56 HD3 0.33 -0.04 -0.11 -0.04 1.68 1.82 2i7kA13 LYS 56 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 2i7kA13 LYS 56 HE3 0.12 -0.03 -0.05 -0.04 2.99 2.98 2i7kA13 ILE 57 H 0.19 0.66 -0.14 -0.55 8.25 8.40 2i7kA13 ILE 57 HA 0.13 -0.22 0.44 -0.75 4.18 3.79 2i7kA13 ILE 57 HB 0.08 0.15 0.13 -0.04 1.89 2.21 2i7kA13 ILE 57 HG12 0.16 -0.02 0.01 -0.04 1.49 1.60 2i7kA13 ILE 57 HG13 0.30 0.12 0.06 -0.04 1.21 1.65 2i7kA13 ILE 57 HG23 0.06 -0.00 -0.00 -0.04 0.93 0.94 2i7kA13 ILE 57 HD13 0.03 -0.04 -0.27 -0.04 0.88 0.56 2i7kA13 LYS 58 H 0.05 0.45 -0.30 -0.55 8.42 8.07 2i7kA13 LYS 58 HA 0.02 0.02 0.38 -0.75 4.32 3.99 2i7kA13 LYS 58 HB2 0.02 0.09 0.14 -0.04 1.87 2.08 2i7kA13 LYS 58 HB3 0.02 0.09 0.02 -0.04 1.79 1.87 2i7kA13 LYS 58 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2i7kA13 LYS 58 HG3 0.01 -0.02 0.09 -0.04 1.46 1.49 2i7kA13 LYS 58 HD2 0.02 0.02 0.03 -0.04 1.69 1.71 2i7kA13 LYS 58 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2i7kA13 LYS 58 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2i7kA13 LYS 58 HE3 0.01 0.02 0.09 -0.04 2.99 3.07 2i7kA13 ASN 59 H 0.02 0.32 -0.64 -0.55 8.53 7.68 2i7kA13 ASN 59 HA -0.00 0.15 0.75 -0.75 4.76 4.90 2i7kA13 ASN 59 HB2 -0.01 0.09 0.14 -0.04 2.88 3.05 2i7kA13 ASN 59 HB3 -0.02 -0.04 0.18 -0.04 2.79 2.87 2i7kA13 ASN 59 HD21 0.01 0.17 0.00 -0.04 7.03 7.16 2i7kA13 ASN 59 HD22 0.00 -0.05 -0.04 -0.04 7.74 7.62 2i7kA13 ASN 60 H 0.00 0.51 -0.41 -0.55 8.53 8.09 2i7kA13 ASN 60 HA -0.00 0.05 0.22 -0.75 4.76 4.28 2i7kA13 ASN 60 HB2 -0.01 0.01 -0.46 -0.04 2.88 2.38 2i7kA13 ASN 60 HB3 -0.02 0.01 0.16 -0.04 2.79 2.89 2i7kA13 ASN 60 HD21 0.00 0.10 -0.06 -0.04 7.03 7.03 2i7kA13 ASN 60 HD22 0.00 -0.11 -0.09 -0.04 7.74 7.50 2i7kA13 ASP 61 H -0.06 0.41 -0.35 -0.55 8.40 7.86 2i7kA13 ASP 61 HA -0.19 0.10 0.40 -0.75 4.63 4.19 2i7kA13 ASP 61 HB2 -0.14 0.14 0.04 -0.04 2.71 2.71 2i7kA13 ASP 61 HB3 -0.44 -0.13 -0.25 -0.04 2.70 1.84 2i7kA13 TYR 62 H -0.00 0.16 -0.27 -0.55 8.29 7.63 2i7kA13 TYR 62 HA 0.01 0.10 0.85 -0.75 4.56 4.77 2i7kA13 TYR 62 HB2 0.01 0.02 0.05 -0.04 3.06 3.10 2i7kA13 TYR 62 HB3 0.01 -0.06 -0.07 -0.04 2.98 2.82 2i7kA13 TYR 62 HD2 0.01 -0.02 -0.14 -0.04 7.15 6.96 2i7kA13 TYR 62 HE2 0.00 0.02 -0.07 -0.04 6.85 6.76 2i7kA13 GLN 63 H 0.08 0.14 0.03 -0.55 8.47 8.17 2i7kA13 GLN 63 HA 0.05 0.19 0.58 -0.75 4.36 4.42 2i7kA13 GLN 63 HB2 0.02 0.07 -0.27 -0.04 2.15 1.93 2i7kA13 GLN 63 HB3 0.02 0.03 -0.05 -0.04 2.02 1.98 2i7kA13 GLN 63 HG2 0.02 -0.02 0.14 -0.04 2.40 2.50 2i7kA13 GLN 63 HG3 0.02 0.04 0.04 -0.04 2.39 2.44 2i7kA13 GLN 63 HE21 0.01 -0.00 0.13 -0.04 6.97 7.07 2i7kA13 GLN 63 HE22 0.01 0.02 0.05 -0.04 7.69 7.73 2i7kA13 SER 64 H 0.09 0.07 0.09 -0.55 8.46 8.16 2i7kA13 SER 64 HA 0.03 0.29 0.95 -0.75 4.49 5.01 2i7kA13 SER 64 HB2 0.04 -0.22 0.05 -0.04 3.95 3.79 2i7kA13 SER 64 HB3 0.03 0.19 0.07 -0.04 3.93 4.18 2i7kA13 ILE 65 H 0.02 0.32 0.12 -0.55 8.25 8.17 2i7kA13 ILE 65 HA 0.01 0.10 0.34 -0.75 4.18 3.87 2i7kA13 ILE 65 HB 0.01 0.08 0.12 -0.04 1.89 2.06 2i7kA13 ILE 65 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.43 2i7kA13 ILE 65 HG13 -0.01 0.03 0.01 -0.04 1.21 1.20 2i7kA13 ILE 65 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 2i7kA13 ILE 65 HD13 -0.00 0.04 -0.05 -0.04 0.88 0.82 2i7kA13 GLU 66 H 0.03 0.09 -0.24 -0.55 8.60 7.92 2i7kA13 GLU 66 HA 0.02 0.14 0.44 -0.75 4.29 4.14 2i7kA13 GLU 66 HB2 0.02 -0.00 0.08 -0.04 2.09 2.15 2i7kA13 GLU 66 HB3 0.03 0.04 -0.05 -0.04 1.99 1.97 2i7kA13 GLU 66 HG2 0.02 0.01 0.06 -0.04 2.34 2.38 2i7kA13 GLU 66 HG3 0.02 0.03 0.01 -0.04 2.34 2.35 2i7kA13 GLU 67 H 0.06 0.02 -0.25 -0.55 8.60 7.88 2i7kA13 GLU 67 HA 0.09 0.12 0.46 -0.75 4.29 4.21 2i7kA13 GLU 67 HB2 0.10 -0.02 0.14 -0.04 2.09 2.26 2i7kA13 GLU 67 HB3 0.18 -0.08 0.18 -0.04 1.99 2.23 2i7kA13 GLU 67 HG2 0.24 0.11 0.07 -0.04 2.34 2.72 2i7kA13 GLU 67 HG3 0.39 -0.01 -0.01 -0.04 2.34 2.68 2i7kA13 LEU 68 H 0.06 0.71 0.02 -0.55 8.37 8.61 2i7kA13 LEU 68 HA -0.19 0.07 0.43 -0.75 4.35 3.91 2i7kA13 LEU 68 HB2 -0.06 0.02 -0.05 -0.04 1.64 1.51 2i7kA13 LEU 68 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.53 2i7kA13 LEU 68 HG 0.01 0.01 0.13 -0.04 1.64 1.75 2i7kA13 LEU 68 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.76 2i7kA13 LEU 68 HD23 0.01 -0.04 -0.39 -0.04 0.89 0.43 2i7kA13 LYS 69 H 0.01 0.48 -0.17 -0.55 8.42 8.19 2i7kA13 LYS 69 HA 0.07 0.02 0.39 -0.75 4.32 4.04 2i7kA13 LYS 69 HB2 0.01 0.08 0.16 -0.04 1.87 2.08 2i7kA13 LYS 69 HB3 0.02 0.02 0.14 -0.04 1.79 1.92 2i7kA13 LYS 69 HG2 0.05 -0.03 -0.12 -0.04 1.46 1.32 2i7kA13 LYS 69 HG3 0.05 -0.02 0.02 -0.04 1.46 1.47 2i7kA13 LYS 69 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.60 2i7kA13 LYS 69 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2i7kA13 LYS 69 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 2i7kA13 LYS 69 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 2i7kA13 ASP 70 H 0.02 0.39 -0.35 -0.55 8.40 7.92 2i7kA13 ASP 70 HA 0.01 0.02 0.39 -0.75 4.63 4.30 2i7kA13 ASP 70 HB2 0.02 0.18 0.23 -0.04 2.71 3.10 2i7kA13 ASP 70 HB3 0.00 -0.02 -0.03 -0.04 2.70 2.61 2i7kA13 ASN 71 H -0.04 0.39 -0.22 -0.55 8.53 8.11 2i7kA13 ASN 71 HA -0.09 0.06 0.42 -0.75 4.76 4.39 2i7kA13 ASN 71 HB2 -0.28 0.06 0.18 -0.04 2.88 2.80 2i7kA13 ASN 71 HB3 -0.21 -0.00 -0.01 -0.04 2.79 2.52 2i7kA13 ASN 71 HD21 0.22 -0.08 0.00 -0.04 7.03 7.13 2i7kA13 ASN 71 HD22 -0.05 0.70 0.21 -0.04 7.74 8.56 2i7kA13 PHE 72 H 0.10 0.63 -0.06 -0.55 8.34 8.46 2i7kA13 PHE 72 HA 0.07 0.05 0.42 -0.75 4.62 4.42 2i7kA13 PHE 72 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.16 2i7kA13 PHE 72 HB3 -0.02 0.05 0.14 -0.04 3.06 3.18 2i7kA13 PHE 72 HD2 0.06 0.01 -0.05 -0.04 7.28 7.26 2i7kA13 PHE 72 HE2 -0.22 0.01 -0.01 -0.04 7.38 7.12 2i7kA13 PHE 72 HZ -0.02 0.11 -0.38 -0.04 7.32 6.98 2i7kA13 LYS 73 H 0.10 0.68 -0.12 -0.55 8.42 8.53 2i7kA13 LYS 73 HA -0.15 -0.03 0.45 -0.75 4.32 3.84 2i7kA13 LYS 73 HB2 0.06 0.15 0.15 -0.04 1.87 2.19 2i7kA13 LYS 73 HB3 -0.01 0.06 0.06 -0.04 1.79 1.87 2i7kA13 LYS 73 HG2 -0.04 -0.08 0.09 -0.04 1.46 1.40 2i7kA13 LYS 73 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2i7kA13 LYS 73 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.60 2i7kA13 LYS 73 HD3 -0.03 0.02 -0.15 -0.04 1.68 1.48 2i7kA13 LYS 73 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2i7kA13 LYS 73 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2i7kA13 LEU 74 H -0.05 0.51 -0.29 -0.55 8.37 7.99 2i7kA13 LEU 74 HA -0.07 -0.07 0.43 -0.75 4.35 3.89 2i7kA13 LEU 74 HB2 -0.07 0.14 0.28 -0.04 1.64 1.95 2i7kA13 LEU 74 HB3 -0.06 0.11 0.02 -0.04 1.64 1.67 2i7kA13 LEU 74 HG -0.03 -0.05 0.07 -0.04 1.64 1.58 2i7kA13 LEU 74 HD13 -0.06 -0.05 -0.13 -0.04 0.93 0.65 2i7kA13 LEU 74 HD23 -0.01 -0.04 0.03 -0.04 0.89 0.83 2i7kA13 MET 75 H -0.13 0.50 -0.09 -0.55 8.47 8.21 2i7kA13 MET 75 HA -0.13 -0.00 0.51 -0.75 4.52 4.14 2i7kA13 MET 75 HB2 -0.14 0.44 0.23 -0.04 2.15 2.64 2i7kA13 MET 75 HB3 -0.31 -0.08 0.06 -0.04 2.03 1.66 2i7kA13 MET 75 HG2 -0.12 -0.12 -0.05 -0.04 2.63 2.30 2i7kA13 MET 75 HG3 -0.14 -0.11 -0.74 -0.04 2.56 1.53 2i7kA13 MET 75 HE3 -1.02 -0.00 -0.15 -0.04 2.10 0.88 2i7kA13 CYS 76 H -0.31 0.47 -0.15 -0.55 8.50 7.96 2i7kA13 CYS 76 HA -0.33 -0.02 0.43 -0.75 4.58 3.91 2i7kA13 CYS 76 HB2 -0.31 0.11 0.23 -0.04 2.97 2.96 2i7kA13 CYS 76 HB3 -0.20 -0.04 -0.02 -0.04 2.97 2.67 2i7kA13 THR 77 H -0.16 0.71 -0.05 -0.55 8.28 8.23 2i7kA13 THR 77 HA -0.11 0.02 0.49 -0.75 4.39 4.03 2i7kA13 THR 77 HB -0.07 0.08 0.07 -0.04 4.32 4.36 2i7kA13 THR 77 HG23 -0.04 -0.02 0.00 -0.04 1.22 1.11 2i7kA13 ASN 78 H -0.13 0.68 -0.11 -0.55 8.53 8.42 2i7kA13 ASN 78 HA -0.11 -0.00 0.45 -0.75 4.76 4.34 2i7kA13 ASN 78 HB2 -0.12 0.14 0.19 -0.04 2.88 3.05 2i7kA13 ASN 78 HB3 -0.16 -0.14 -0.02 -0.04 2.79 2.43 2i7kA13 ASN 78 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.88 2i7kA13 ASN 78 HD22 -0.07 -0.10 -0.12 -0.04 7.74 7.40 2i7kA13 ALA 79 H -0.20 0.61 -0.25 -0.55 8.40 8.01 2i7kA13 ALA 79 HA -0.20 -0.00 0.42 -0.75 4.34 3.80 2i7kA13 ALA 79 HB3 -0.30 -0.00 0.09 -0.04 1.41 1.15 2i7kA13 MET 80 H -0.17 0.42 -0.18 -0.55 8.47 7.99 2i7kA13 MET 80 HA -0.11 0.15 0.42 -0.75 4.52 4.24 2i7kA13 MET 80 HB2 -0.30 -0.07 0.03 -0.04 2.15 1.77 2i7kA13 MET 80 HB3 -0.40 -0.02 0.11 -0.04 2.03 1.68 2i7kA13 MET 80 HG2 -0.16 0.17 0.24 -0.04 2.63 2.84 2i7kA13 MET 80 HG3 -0.09 0.13 0.07 -0.04 2.56 2.64 2i7kA13 MET 80 HE3 0.02 -0.00 -0.10 -0.04 2.10 1.98 2i7kA13 ILE 81 H -0.07 0.38 -0.33 -0.55 8.25 7.68 2i7kA13 ILE 81 HA 0.03 0.02 0.41 -0.75 4.18 3.88 2i7kA13 ILE 81 HB -0.02 0.03 0.09 -0.04 1.89 1.95 2i7kA13 ILE 81 HG12 0.01 -0.01 -0.16 -0.04 1.49 1.29 2i7kA13 ILE 81 HG13 0.02 -0.03 0.03 -0.04 1.21 1.19 2i7kA13 ILE 81 HG23 -0.06 -0.01 0.09 -0.04 0.93 0.90 2i7kA13 ILE 81 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 2i7kA13 TYR 82 H -0.02 0.45 -0.29 -0.55 8.29 7.87 2i7kA13 TYR 82 HA -0.07 0.12 0.70 -0.75 4.56 4.56 2i7kA13 TYR 82 HB2 -0.21 -0.02 0.02 -0.04 3.06 2.80 2i7kA13 TYR 82 HB3 -0.41 0.02 0.12 -0.04 2.98 2.67 2i7kA13 TYR 82 HD2 -0.10 -0.01 -0.08 -0.04 7.15 6.92 2i7kA13 TYR 82 HE2 0.03 -0.13 -0.42 -0.04 6.85 6.29 2i7kA13 ASN 83 H 0.01 0.33 -0.99 -0.55 8.53 7.33 2i7kA13 ASN 83 HA -0.10 -0.08 0.44 -0.75 4.76 4.27 2i7kA13 ASN 83 HB2 0.08 0.13 -0.31 -0.04 2.88 2.74 2i7kA13 ASN 83 HB3 0.13 -0.07 0.10 -0.04 2.79 2.90 2i7kA13 ASN 83 HD21 -0.14 0.23 0.27 -0.04 7.03 7.35 2i7kA13 ASN 83 HD22 -0.26 -0.11 0.09 -0.04 7.74 7.42 2i7kA13 LYS 84 H -0.02 0.06 0.05 -0.55 8.42 7.97 2i7kA13 LYS 84 HA 0.14 0.19 0.44 -0.75 4.32 4.35 2i7kA13 LYS 84 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.86 2i7kA13 LYS 84 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 2i7kA13 LYS 84 HG2 0.01 0.03 0.09 -0.04 1.46 1.55 2i7kA13 LYS 84 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 2i7kA13 LYS 84 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.61 2i7kA13 LYS 84 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 2i7kA13 LYS 84 HE2 0.00 0.03 0.02 -0.04 2.99 3.01 2i7kA13 LYS 84 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 2i7kA13 PRO 85 HA 0.05 -0.08 0.36 -0.51 4.44 4.25 2i7kA13 PRO 85 HB2 -0.12 0.06 0.22 -0.04 2.28 2.40 2i7kA13 PRO 85 HB3 -0.27 0.00 0.10 -0.04 2.02 1.81 2i7kA13 PRO 85 HG2 -0.26 0.05 0.09 -0.04 2.03 1.88 2i7kA13 PRO 85 HG3 -0.84 0.05 0.09 -0.04 2.03 1.28 2i7kA13 PRO 85 HD2 -0.08 0.11 0.13 -0.04 3.68 3.80 2i7kA13 PRO 85 HD3 -0.10 0.17 0.22 -0.04 3.65 3.90 2i7kA13 GLU 86 H 0.12 0.53 0.37 -0.55 8.60 9.07 2i7kA13 GLU 86 HA 0.03 0.13 0.43 -0.75 4.29 4.12 2i7kA13 GLU 86 HB2 0.03 0.16 0.14 -0.04 2.09 2.39 2i7kA13 GLU 86 HB3 0.18 -0.21 0.14 -0.04 1.99 2.06 2i7kA13 GLU 86 HG2 -0.05 0.01 0.03 -0.04 2.34 2.28 2i7kA13 GLU 86 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 2i7kA13 THR 87 H 0.22 -0.14 0.01 -0.55 8.28 7.82 2i7kA13 THR 87 HA 0.06 0.27 0.62 -0.75 4.39 4.58 2i7kA13 THR 87 HB 0.06 0.07 0.07 -0.04 4.32 4.47 2i7kA13 THR 87 HG23 0.08 0.05 -0.09 -0.04 1.22 1.22 2i7kA13 ILE 88 H 0.08 0.15 0.20 -0.55 8.25 8.13 2i7kA13 ILE 88 HA -0.01 0.24 0.92 -0.75 4.18 4.59 2i7kA13 ILE 88 HB -0.35 0.05 0.04 -0.04 1.89 1.59 2i7kA13 ILE 88 HG12 -0.09 0.07 -0.03 -0.04 1.49 1.40 2i7kA13 ILE 88 HG13 -0.04 0.06 -0.33 -0.04 1.21 0.87 2i7kA13 ILE 88 HG23 -0.21 0.01 0.06 -0.04 0.93 0.75 2i7kA13 ILE 88 HD13 -0.04 0.00 -0.01 -0.04 0.88 0.80 2i7kA13 TYR 89 H 0.26 -0.03 0.14 -0.55 8.29 8.11 2i7kA13 TYR 89 HA 0.08 0.13 0.44 -0.75 4.56 4.46 2i7kA13 TYR 89 HB2 0.16 -0.08 0.16 -0.04 3.06 3.27 2i7kA13 TYR 89 HB3 0.27 0.17 0.02 -0.04 2.98 3.40 2i7kA13 TYR 89 HD2 0.15 -0.09 0.10 -0.04 7.15 7.27 2i7kA13 TYR 89 HE2 0.03 0.06 0.05 -0.04 6.85 6.95 2i7kA13 TYR 90 H 0.34 -0.02 -0.17 -0.55 8.29 7.89 2i7kA13 TYR 90 HA 0.13 0.22 0.38 -0.75 4.56 4.53 2i7kA13 TYR 90 HB2 0.09 0.04 -0.05 -0.04 3.06 3.09 2i7kA13 TYR 90 HB3 0.06 -0.03 -0.02 -0.04 2.98 2.95 2i7kA13 TYR 90 HD2 0.04 0.10 -0.19 -0.04 7.15 7.06 2i7kA13 TYR 90 HE2 0.02 0.05 -0.02 -0.04 6.85 6.86 2i7kA13 LYS 91 H 0.20 0.07 -0.27 -0.55 8.42 7.86 2i7kA13 LYS 91 HA 0.14 0.08 0.43 -0.75 4.32 4.22 2i7kA13 LYS 91 HB2 0.05 0.01 0.13 -0.04 1.87 2.03 2i7kA13 LYS 91 HB3 0.04 0.02 0.01 -0.04 1.79 1.81 2i7kA13 LYS 91 HG2 0.09 0.00 0.04 -0.04 1.46 1.54 2i7kA13 LYS 91 HG3 0.10 -0.01 0.03 -0.04 1.46 1.54 2i7kA13 LYS 91 HD2 0.03 0.08 0.05 -0.04 1.69 1.81 2i7kA13 LYS 91 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 2i7kA13 LYS 91 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 2i7kA13 LYS 91 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 2i7kA13 ALA 92 H 0.05 0.55 -0.26 -0.55 8.40 8.20 2i7kA13 ALA 92 HA 0.01 -0.01 0.43 -0.75 4.34 4.02 2i7kA13 ALA 92 HB3 -0.06 0.02 0.12 -0.04 1.41 1.46 2i7kA13 ALA 93 H 0.16 0.48 -0.17 -0.55 8.40 8.32 2i7kA13 ALA 93 HA 0.10 0.02 0.43 -0.75 4.34 4.13 2i7kA13 ALA 93 HB3 -0.13 0.05 0.11 -0.04 1.41 1.39 2i7kA13 LYS 94 H -0.00 0.42 -0.19 -0.55 8.42 8.09 2i7kA13 LYS 94 HA -0.00 0.06 0.47 -0.75 4.32 4.10 2i7kA13 LYS 94 HB2 0.02 0.19 0.17 -0.04 1.87 2.20 2i7kA13 LYS 94 HB3 0.07 0.01 0.05 -0.04 1.79 1.87 2i7kA13 LYS 94 HG2 0.10 -0.00 -0.00 -0.04 1.46 1.51 2i7kA13 LYS 94 HG3 0.07 -0.04 0.02 -0.04 1.46 1.47 2i7kA13 LYS 94 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2i7kA13 LYS 94 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 2i7kA13 LYS 94 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2i7kA13 LYS 94 HE3 -0.19 -0.00 -0.02 -0.04 2.99 2.73 2i7kA13 LYS 95 H 0.06 0.76 -0.00 -0.55 8.42 8.69 2i7kA13 LYS 95 HA 0.06 0.01 0.43 -0.75 4.32 4.08 2i7kA13 LYS 95 HB2 0.05 0.17 0.21 -0.04 1.87 2.25 2i7kA13 LYS 95 HB3 0.04 -0.04 -0.00 -0.04 1.79 1.75 2i7kA13 LYS 95 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 2i7kA13 LYS 95 HG3 0.02 0.05 0.06 -0.04 1.46 1.55 2i7kA13 LYS 95 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2i7kA13 LYS 95 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2i7kA13 LYS 95 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2i7kA13 LYS 95 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 2i7kA13 LEU 96 H 0.12 0.50 -0.25 -0.55 8.37 8.19 2i7kA13 LEU 96 HA 0.12 0.01 0.46 -0.75 4.35 4.19 2i7kA13 LEU 96 HB2 0.23 0.29 0.19 -0.04 1.64 2.31 2i7kA13 LEU 96 HB3 0.32 0.00 -0.05 -0.04 1.64 1.88 2i7kA13 LEU 96 HG 0.36 -0.04 -0.06 -0.04 1.64 1.86 2i7kA13 LEU 96 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 2i7kA13 LEU 96 HD23 0.11 -0.05 0.06 -0.04 0.89 0.97 2i7kA13 LEU 97 H 0.13 0.42 -0.31 -0.55 8.37 8.07 2i7kA13 LEU 97 HA 0.46 0.00 0.40 -0.75 4.35 4.45 2i7kA13 LEU 97 HB2 0.02 0.25 0.24 -0.04 1.64 2.11 2i7kA13 LEU 97 HB3 0.09 0.04 0.09 -0.04 1.64 1.82 2i7kA13 LEU 97 HG -0.06 -0.02 0.04 -0.04 1.64 1.57 2i7kA13 LEU 97 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 2i7kA13 LEU 97 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 2i7kA13 HIS 98 H 0.20 0.50 -0.14 -0.55 8.41 8.42 2i7kA13 HIS 98 HA 0.05 0.03 0.44 -0.75 4.63 4.39 2i7kA13 HIS 98 HB2 0.04 0.11 0.16 -0.04 3.26 3.53 2i7kA13 HIS 98 HB3 0.03 0.04 0.04 -0.04 3.20 3.26 2i7kA13 HIS 98 HD2 0.01 -0.01 -0.04 -0.04 6.97 6.88 2i7kA13 HIS 98 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.72 2i7kA13 SER 99 H 0.14 0.49 -0.13 -0.55 8.46 8.41 2i7kA13 SER 99 HA 0.05 0.02 0.43 -0.75 4.49 4.24 2i7kA13 SER 99 HB2 0.05 0.08 0.21 -0.04 3.95 4.25 2i7kA13 SER 99 HB3 0.00 -0.03 0.03 -0.04 3.93 3.88 2i7kA13 GLY 100 H 0.03 0.68 -0.09 -0.55 8.43 8.51 2i7kA13 GLY 100 HA2 -0.24 0.00 0.40 -0.51 4.01 3.66 2i7kA13 GLY 100 HA3 -0.45 0.09 0.30 -0.51 4.01 3.44 2i7kA13 MET 101 H -0.02 0.53 -0.24 -0.55 8.47 8.19 2i7kA13 MET 101 HA -0.07 -0.02 0.38 -0.75 4.52 4.06 2i7kA13 MET 101 HB2 -0.11 0.16 0.21 -0.04 2.15 2.37 2i7kA13 MET 101 HB3 -0.11 -0.04 -0.03 -0.04 2.03 1.81 2i7kA13 MET 101 HG2 0.01 -0.07 0.04 -0.04 2.63 2.56 2i7kA13 MET 101 HG3 0.01 0.11 0.03 -0.04 2.56 2.66 2i7kA13 MET 101 HE3 -0.12 0.00 -0.03 -0.04 2.10 1.91 2i7kA13 LYS 102 H -0.05 0.50 -0.17 -0.55 8.42 8.15 2i7kA13 LYS 102 HA -0.04 0.01 0.41 -0.75 4.32 3.96 2i7kA13 LYS 102 HB2 0.01 0.17 0.20 -0.04 1.87 2.21 2i7kA13 LYS 102 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 2i7kA13 LYS 102 HG2 -0.00 -0.04 0.07 -0.04 1.46 1.45 2i7kA13 LYS 102 HG3 0.04 -0.00 0.03 -0.04 1.46 1.49 2i7kA13 LYS 102 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2i7kA13 LYS 102 HD3 -0.00 0.02 -0.10 -0.04 1.68 1.56 2i7kA13 LYS 102 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2i7kA13 LYS 102 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2i7kA13 ILE 103 H -0.06 0.50 -0.10 -0.55 8.25 8.04 2i7kA13 ILE 103 HA -0.04 0.03 0.47 -0.75 4.18 3.89 2i7kA13 ILE 103 HB -0.11 0.08 0.13 -0.04 1.89 1.95 2i7kA13 ILE 103 HG12 -0.04 -0.05 0.03 -0.04 1.49 1.39 2i7kA13 ILE 103 HG13 -0.05 0.27 0.13 -0.04 1.21 1.52 2i7kA13 ILE 103 HG23 -0.06 -0.02 -0.02 -0.04 0.93 0.80 2i7kA13 ILE 103 HD13 -0.07 -0.01 -0.02 -0.04 0.88 0.74 2i7kA13 LEU 104 H -0.10 0.68 -0.13 -0.55 8.37 8.28 2i7kA13 LEU 104 HA -0.07 -0.04 0.36 -0.75 4.35 3.84 2i7kA13 LEU 104 HB2 -0.11 0.25 0.19 -0.04 1.64 1.93 2i7kA13 LEU 104 HB3 -0.06 -0.00 -0.05 -0.04 1.64 1.49 2i7kA13 LEU 104 HG -0.10 -0.06 0.03 -0.04 1.64 1.47 2i7kA13 LEU 104 HD13 -0.21 -0.01 -0.11 -0.04 0.93 0.55 2i7kA13 LEU 104 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.77 2i7kA13 SER 105 H -0.04 0.42 -0.50 -0.55 8.46 7.79 2i7kA13 SER 105 HA -0.02 -0.00 0.35 -0.75 4.49 4.07 2i7kA13 SER 105 HB2 -0.03 0.10 0.14 -0.04 3.95 4.12 2i7kA13 SER 105 HB3 -0.02 0.08 0.05 -0.04 3.93 4.00 2i7kA13 GLN 106 H -0.02 0.40 -0.26 -0.55 8.47 8.04 2i7kA13 GLN 106 HA 0.00 -0.00 0.42 -0.75 4.36 4.02 2i7kA13 GLN 106 HB2 -0.00 0.15 0.11 -0.04 2.15 2.37 2i7kA13 GLN 106 HB3 0.04 -0.06 0.06 -0.04 2.02 2.02 2i7kA13 GLN 106 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 2i7kA13 GLN 106 HG3 -0.01 0.12 0.14 -0.04 2.39 2.60 2i7kA13 GLN 106 HE21 -0.01 0.02 0.04 -0.04 6.97 6.97 2i7kA13 GLN 106 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.61 2i7kA13 GLU 107 H -0.01 0.31 -0.29 -0.55 8.60 8.06 2i7kA13 GLU 107 HA 0.01 0.02 0.39 -0.75 4.29 3.96 2i7kA13 GLU 107 HB2 -0.02 0.22 0.18 -0.04 2.09 2.43 2i7kA13 GLU 107 HB3 -0.01 -0.08 -0.04 -0.04 1.99 1.82 2i7kA13 GLU 107 HG2 -0.03 -0.07 -0.08 -0.04 2.34 2.12 2i7kA13 GLU 107 HG3 -0.01 -0.04 -0.06 -0.04 2.34 2.19 2i7kA13 ARG 108 H 0.00 0.34 -0.43 -0.55 8.46 7.81 2i7kA13 ARG 108 HA 0.02 0.15 0.79 -0.75 4.34 4.55 2i7kA13 ARG 108 HB2 0.00 0.02 0.07 -0.04 1.90 1.95 2i7kA13 ARG 108 HB3 0.01 -0.01 0.19 -0.04 1.80 1.95 2i7kA13 ARG 108 HG2 0.02 0.02 0.07 -0.04 1.67 1.74 2i7kA13 ARG 108 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.59 2i7kA13 ARG 108 HD2 0.01 -0.12 0.01 -0.04 3.22 3.08 2i7kA13 ARG 108 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 2i7kA13 LEU 109 H 0.04 0.38 -0.51 -0.55 8.37 7.74 2i7kA13 LEU 109 HA 0.00 0.05 0.75 -0.75 4.35 4.40 2i7kA13 LEU 109 HB2 0.03 0.26 0.19 -0.04 1.64 2.09 2i7kA13 LEU 109 HB3 0.08 -0.03 -0.05 -0.04 1.64 1.60 2i7kA13 LEU 109 HG -0.09 0.03 0.06 -0.04 1.64 1.60 2i7kA13 LEU 109 HD13 -0.11 0.01 -0.02 -0.04 0.93 0.77 2i7kA13 LEU 109 HD23 -0.53 -0.03 0.05 -0.04 0.89 0.34 2i7kA13 GLU 110 H -0.03 0.00 0.16 -0.55 8.60 8.18 2i7kA13 GLU 110 HA 0.07 0.24 0.78 -0.75 4.29 4.63 2i7kA13 GLU 110 HB2 -0.09 -0.11 0.02 -0.04 2.09 1.86 2i7kA13 GLU 110 HB3 -0.03 0.07 -0.14 -0.04 1.99 1.85 2i7kA13 GLU 110 HG2 0.07 0.03 -0.04 -0.04 2.34 2.36 2i7kA13 GLU 110 HG3 0.07 0.07 -0.22 -0.04 2.34 2.21 2i7kA13 HIS 111 H -0.20 -0.10 0.03 -0.55 8.41 7.60 2i7kA13 HIS 111 HA -0.10 -0.09 0.37 -0.75 4.63 4.05 2i7kA13 HIS 111 HB2 -0.01 0.29 -0.15 -0.04 3.26 3.36 2i7kA13 HIS 111 HB3 0.03 -0.00 0.07 -0.04 3.20 3.25 2i7kA13 HIS 111 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.90 2i7kA13 HIS 111 HE1 -0.01 0.07 -0.04 -0.04 7.75 7.73 2i7kA13 HIS 112 H -0.24 -0.00 0.06 -0.55 8.41 7.68 2i7kA13 HIS 112 HA -0.03 -0.07 0.41 -0.75 4.63 4.18 2i7kA13 HIS 112 HB2 0.03 0.17 -0.28 -0.04 3.26 3.14 2i7kA13 HIS 112 HB3 0.05 0.05 0.10 -0.04 3.20 3.35 2i7kA13 HIS 112 HD2 0.04 0.00 -0.07 -0.04 6.97 6.90 2i7kA13 HIS 112 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 2i7kA13 HIS 113 H 0.04 0.01 0.10 -0.55 8.41 8.01 2i7kA13 HIS 113 HA 0.08 0.19 0.49 -0.75 4.63 4.63 2i7kA13 HIS 113 HB2 0.14 -0.01 0.05 -0.04 3.26 3.41 2i7kA13 HIS 113 HB3 0.04 -0.04 0.09 -0.04 3.20 3.25 2i7kA13 HIS 113 HD2 0.02 0.01 0.07 -0.04 6.97 7.03 2i7kA13 HIS 113 HE1 0.01 0.05 0.01 -0.04 7.75 7.77 2i7kA13 HIS 114 H -0.22 0.14 0.06 -0.55 8.41 7.84 2i7kA13 HIS 114 HA 0.11 0.22 0.75 -0.75 4.63 4.96 2i7kA13 HIS 114 HB2 0.03 0.01 0.18 -0.04 3.26 3.44 2i7kA13 HIS 114 HB3 0.05 0.09 -0.09 -0.04 3.20 3.22 2i7kA13 HIS 114 HD2 -0.03 -0.01 0.06 -0.04 6.97 6.95 2i7kA13 HIS 114 HE1 0.02 0.05 0.01 -0.04 7.75 7.79 2i7kA13 HIS 115 H 0.10 -0.03 -0.06 -0.55 8.41 7.88 2i7kA13 HIS 115 HA -0.07 0.27 0.95 -0.75 4.63 5.02 2i7kA13 HIS 115 HB2 -0.22 -0.05 -0.03 -0.04 3.26 2.92 2i7kA13 HIS 115 HB3 -0.43 -0.04 0.02 -0.04 3.20 2.71 2i7kA13 HIS 115 HD2 -0.14 -0.01 -0.02 -0.04 6.97 6.76 2i7kA13 HIS 115 HE1 -0.06 -0.00 0.02 -0.04 7.75 7.67 2i7kA13 HIS 116 H -0.01 -0.08 0.00 -0.55 8.41 7.79 2i7kA13 HIS 116 HA -0.01 0.16 0.27 -0.75 4.63 4.29 2i7kA13 HIS 116 HB2 0.02 0.01 0.05 -0.04 3.26 3.30 2i7kA13 HIS 116 HB3 -0.01 0.06 0.05 -0.04 3.20 3.26 2i7kA13 HIS 116 HD2 -0.06 -0.05 0.02 -0.04 6.97 6.84 2i7kA13 HIS 116 HE1 -0.12 0.03 -0.01 -0.04 7.75 7.60