============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 5 0.900 8.398 -54.713 -19.998 -99.200 -91.000 HIS 24 0.900 -4.116 -85.801 -16.361 -99.200 -91.000 HIS 33 0.900 -9.887 -92.485 -16.258 -99.200 -91.000 TRP 45 1.040 -21.000 -83.592 -29.677 -99.200 -91.000 TRP6 45 1.020 -20.106 -85.093 -31.286 -99.200 -91.000 HIS 46 0.900 -20.463 -89.862 -29.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zi0A1 GLU 5 HA -0.01 -0.06 0.18 -0.75 4.29 3.64 2zi0A1 GLU 5 HB2 -0.01 -0.02 -0.05 -0.04 2.09 1.97 2zi0A1 GLU 5 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 2zi0A1 GLU 5 HG2 -0.01 0.00 0.04 -0.04 2.34 2.33 2zi0A1 GLU 5 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 2zi0A1 ILE 6 H -0.02 0.07 0.07 -0.55 8.25 7.82 2zi0A1 ILE 6 HA -0.05 0.15 0.45 -0.75 4.18 3.98 2zi0A1 ILE 6 HB -0.04 -0.04 0.05 -0.04 1.89 1.82 2zi0A1 ILE 6 HG12 -0.02 0.02 0.02 -0.04 1.49 1.46 2zi0A1 ILE 6 HG13 -0.02 -0.00 0.03 -0.04 1.21 1.17 2zi0A1 ILE 6 HG23 -0.05 0.01 -0.01 -0.04 0.93 0.84 2zi0A1 ILE 6 HD13 -0.02 -0.01 0.06 -0.04 0.88 0.88 2zi0A1 PRO 7 HA -0.09 0.10 0.51 -0.51 4.44 4.45 2zi0A1 PRO 7 HB2 -0.60 -0.16 0.04 -0.04 2.28 1.52 2zi0A1 PRO 7 HB3 -0.11 0.13 0.15 -0.04 2.02 2.15 2zi0A1 PRO 7 HG2 -0.32 -0.12 0.15 -0.04 2.03 1.70 2zi0A1 PRO 7 HG3 -0.12 0.11 0.12 -0.04 2.03 2.10 2zi0A1 PRO 7 HD2 -0.08 0.04 0.27 -0.04 3.68 3.87 2zi0A1 PRO 7 HD3 -0.06 0.40 0.31 -0.04 3.65 4.26 2zi0A1 LEU 8 H -0.07 0.20 0.20 -0.55 8.37 8.16 2zi0A1 LEU 8 HA -0.06 0.10 0.33 -0.75 4.35 3.97 2zi0A1 LEU 8 HB2 -0.02 0.07 0.16 -0.04 1.64 1.81 2zi0A1 LEU 8 HB3 0.00 -0.01 0.12 -0.04 1.64 1.71 2zi0A1 LEU 8 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 2zi0A1 LEU 8 HD13 -0.01 -0.00 0.06 -0.04 0.93 0.94 2zi0A1 LEU 8 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 2zi0A1 HIS 9 H -0.15 0.11 -0.16 -0.55 8.41 7.66 2zi0A1 HIS 9 HA -0.00 0.10 0.48 -0.75 4.63 4.45 2zi0A1 HIS 9 HB2 -0.00 0.04 0.07 -0.04 3.26 3.34 2zi0A1 HIS 9 HB3 -0.00 0.03 0.09 -0.04 3.20 3.27 2zi0A1 HIS 9 HD2 -0.00 0.02 -0.24 -0.04 6.97 6.70 2zi0A1 HIS 9 HE1 -0.00 0.05 0.02 -0.04 7.75 7.77 2zi0A1 GLU 10 H -0.49 0.26 -0.26 -0.55 8.60 7.56 2zi0A1 GLU 10 HA 0.02 0.05 0.51 -0.75 4.29 4.11 2zi0A1 GLU 10 HB2 -0.18 0.22 0.14 -0.04 2.09 2.23 2zi0A1 GLU 10 HB3 -0.06 0.01 -0.01 -0.04 1.99 1.89 2zi0A1 GLU 10 HG2 -0.21 -0.04 0.04 -0.04 2.34 2.10 2zi0A1 GLU 10 HG3 -0.04 0.04 0.04 -0.04 2.34 2.34 2zi0A1 ILE 11 H -0.08 0.32 -0.12 -0.55 8.25 7.82 2zi0A1 ILE 11 HA -0.02 0.03 0.44 -0.75 4.18 3.88 2zi0A1 ILE 11 HB -0.02 0.17 0.14 -0.04 1.89 2.13 2zi0A1 ILE 11 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.41 2zi0A1 ILE 11 HG13 -0.05 0.05 -0.04 -0.04 1.21 1.12 2zi0A1 ILE 11 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2zi0A1 ILE 11 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 2zi0A1 ILE 12 H 0.00 0.34 -0.38 -0.55 8.25 7.67 2zi0A1 ILE 12 HA 0.01 0.03 0.39 -0.75 4.18 3.86 2zi0A1 ILE 12 HB 0.05 0.09 0.22 -0.04 1.89 2.21 2zi0A1 ILE 12 HG12 0.01 -0.02 0.02 -0.04 1.49 1.46 2zi0A1 ILE 12 HG13 0.02 0.14 0.05 -0.04 1.21 1.37 2zi0A1 ILE 12 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 2zi0A1 ILE 12 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.82 2zi0A1 ARG 13 H 0.04 0.57 0.04 -0.55 8.46 8.56 2zi0A1 ARG 13 HA 0.02 0.02 0.44 -0.75 4.34 4.07 2zi0A1 ARG 13 HB2 0.05 0.06 0.17 -0.04 1.90 2.14 2zi0A1 ARG 13 HB3 0.03 -0.03 0.04 -0.04 1.80 1.79 2zi0A1 ARG 13 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 2zi0A1 ARG 13 HG3 0.06 0.03 0.05 -0.04 1.67 1.77 2zi0A1 ARG 13 HD2 0.08 -0.01 -0.01 -0.04 3.22 3.24 2zi0A1 ARG 13 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.21 2zi0A1 LYS 14 H 0.01 0.47 -0.31 -0.55 8.42 8.03 2zi0A1 LYS 14 HA 0.01 0.01 0.48 -0.75 4.32 4.07 2zi0A1 LYS 14 HB2 -0.00 0.09 0.11 -0.04 1.87 2.03 2zi0A1 LYS 14 HB3 -0.00 0.04 0.10 -0.04 1.79 1.89 2zi0A1 LYS 14 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 2zi0A1 LYS 14 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 2zi0A1 LYS 14 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2zi0A1 LYS 14 HD3 -0.00 0.03 -0.12 -0.04 1.68 1.54 2zi0A1 LYS 14 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2zi0A1 LYS 14 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2zi0A1 LEU 15 H 0.00 0.50 0.03 -0.55 8.37 8.36 2zi0A1 LEU 15 HA 0.00 0.01 0.50 -0.75 4.35 4.11 2zi0A1 LEU 15 HB2 0.00 0.09 0.17 -0.04 1.64 1.87 2zi0A1 LEU 15 HB3 0.00 -0.04 0.05 -0.04 1.64 1.62 2zi0A1 LEU 15 HG -0.00 0.14 0.11 -0.04 1.64 1.85 2zi0A1 LEU 15 HD13 0.00 -0.02 0.02 -0.04 0.93 0.88 2zi0A1 LEU 15 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.85 2zi0A1 GLU 16 H 0.01 0.39 -0.31 -0.55 8.60 8.14 2zi0A1 GLU 16 HA 0.01 0.00 0.50 -0.75 4.29 4.05 2zi0A1 GLU 16 HB2 0.01 0.08 0.19 -0.04 2.09 2.33 2zi0A1 GLU 16 HB3 0.01 -0.04 -0.05 -0.04 1.99 1.88 2zi0A1 GLU 16 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 2zi0A1 GLU 16 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 2zi0A1 ARG 17 H 0.01 0.62 -0.03 -0.55 8.46 8.50 2zi0A1 ARG 17 HA 0.00 -0.03 0.42 -0.75 4.34 3.97 2zi0A1 ARG 17 HB2 0.01 0.17 0.26 -0.04 1.90 2.30 2zi0A1 ARG 17 HB3 0.00 -0.06 0.15 -0.04 1.80 1.86 2zi0A1 ARG 17 HG2 0.00 -0.06 0.08 -0.04 1.67 1.65 2zi0A1 ARG 17 HG3 0.01 -0.01 0.07 -0.04 1.67 1.69 2zi0A1 ARG 17 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 2zi0A1 ARG 17 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 2zi0A1 ASN 19 HA 0.00 -0.13 0.38 -0.75 4.76 4.26 2zi0A1 ASN 19 HB2 0.00 0.08 0.15 -0.04 2.88 3.08 2zi0A1 ASN 19 HB3 0.00 0.06 0.09 -0.04 2.79 2.90 2zi0A1 ASN 19 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.93 2zi0A1 ASN 19 HD22 0.00 0.04 -0.05 -0.04 7.74 7.69 2zi0A1 GLN 20 H 0.00 0.70 -0.55 -0.55 8.47 8.08 2zi0A1 GLN 20 HA 0.00 -0.04 0.53 -0.75 4.36 4.10 2zi0A1 GLN 20 HB2 0.00 0.27 0.23 -0.04 2.15 2.62 2zi0A1 GLN 20 HB3 0.00 -0.09 0.00 -0.04 2.02 1.89 2zi0A1 GLN 20 HG2 0.00 -0.09 0.07 -0.04 2.40 2.34 2zi0A1 GLN 20 HG3 0.00 0.14 0.06 -0.04 2.39 2.55 2zi0A1 GLN 20 HE21 0.00 -0.06 -0.04 -0.04 6.97 6.84 2zi0A1 GLN 20 HE22 0.00 0.10 -0.16 -0.04 7.69 7.59 2zi0A1 LYS 21 H 0.00 0.54 0.26 -0.55 8.42 8.66 2zi0A1 LYS 21 HA 0.00 0.04 0.54 -0.75 4.32 4.14 2zi0A1 LYS 21 HB2 0.00 0.05 0.04 -0.04 1.87 1.92 2zi0A1 LYS 21 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 2zi0A1 LYS 21 HG2 0.00 0.24 0.10 -0.04 1.46 1.76 2zi0A1 LYS 21 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 2zi0A1 LYS 21 HD2 0.00 -0.06 0.05 -0.04 1.69 1.65 2zi0A1 LYS 21 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.57 2zi0A1 LYS 21 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 2zi0A1 LYS 21 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2zi0A1 LYS 22 H 0.00 0.25 -0.21 -0.55 8.42 7.90 2zi0A1 LYS 22 HA 0.01 0.01 0.39 -0.75 4.32 3.97 2zi0A1 LYS 22 HB2 0.01 0.20 0.17 -0.04 1.87 2.20 2zi0A1 LYS 22 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 2zi0A1 LYS 22 HG2 0.00 -0.05 0.02 -0.04 1.46 1.40 2zi0A1 LYS 22 HG3 0.00 0.09 0.07 -0.04 1.46 1.58 2zi0A1 LYS 22 HD2 0.00 0.03 0.05 -0.04 1.69 1.74 2zi0A1 LYS 22 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 2zi0A1 LYS 22 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2zi0A1 LYS 22 HE3 0.00 0.05 0.02 -0.04 2.99 3.03 2zi0A1 GLN 23 H 0.01 0.58 -0.08 -0.55 8.47 8.44 2zi0A1 GLN 23 HA 0.01 -0.01 0.50 -0.75 4.36 4.11 2zi0A1 GLN 23 HB2 0.00 0.14 0.16 -0.04 2.15 2.41 2zi0A1 GLN 23 HB3 0.00 -0.06 0.05 -0.04 2.02 1.98 2zi0A1 GLN 23 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 2zi0A1 GLN 23 HG3 0.00 0.23 0.09 -0.04 2.39 2.67 2zi0A1 GLN 23 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2zi0A1 GLN 23 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.62 2zi0A1 ALA 24 H 0.01 0.47 -0.25 -0.55 8.40 8.08 2zi0A1 ALA 24 HA 0.01 0.02 0.49 -0.75 4.34 4.11 2zi0A1 ALA 24 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 2zi0A1 GLN 25 H 0.01 0.64 0.00 -0.55 8.47 8.58 2zi0A1 GLN 25 HA 0.01 0.01 0.48 -0.75 4.36 4.11 2zi0A1 GLN 25 HB2 0.01 0.14 0.22 -0.04 2.15 2.48 2zi0A1 GLN 25 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.94 2zi0A1 GLN 25 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.36 2zi0A1 GLN 25 HG3 0.00 0.05 0.08 -0.04 2.39 2.48 2zi0A1 GLN 25 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2zi0A1 GLN 25 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2zi0A1 ARG 26 H 0.03 0.62 -0.09 -0.55 8.46 8.46 2zi0A1 ARG 26 HA 0.08 -0.01 0.37 -0.75 4.34 4.03 2zi0A1 ARG 26 HB2 0.03 0.02 0.13 -0.04 1.90 2.04 2zi0A1 ARG 26 HB3 0.02 0.11 0.18 -0.04 1.80 2.06 2zi0A1 ARG 26 HG2 0.00 -0.00 -0.20 -0.04 1.67 1.42 2zi0A1 ARG 26 HG3 0.02 -0.06 0.06 -0.04 1.67 1.64 2zi0A1 ARG 26 HD2 0.00 0.03 0.00 -0.04 3.22 3.22 2zi0A1 ARG 26 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2zi0A1 LYS 27 H 0.02 0.55 -0.24 -0.55 8.42 8.19 2zi0A1 LYS 27 HA 0.00 -0.02 0.47 -0.75 4.32 4.02 2zi0A1 LYS 27 HB2 0.00 0.10 0.18 -0.04 1.87 2.11 2zi0A1 LYS 27 HB3 0.01 0.13 0.20 -0.04 1.79 2.08 2zi0A1 LYS 27 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 2zi0A1 LYS 27 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 2zi0A1 LYS 27 HD2 0.00 -0.00 0.01 -0.04 1.69 1.65 2zi0A1 LYS 27 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 2zi0A1 LYS 27 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 2zi0A1 LYS 27 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2zi0A1 ARG 28 H 0.03 0.62 -0.08 -0.55 8.46 8.48 2zi0A1 ARG 28 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 2zi0A1 ARG 28 HB2 0.03 0.16 0.26 -0.04 1.90 2.30 2zi0A1 ARG 28 HB3 0.03 -0.05 0.00 -0.04 1.80 1.74 2zi0A1 ARG 28 HG2 0.01 -0.05 0.06 -0.04 1.67 1.66 2zi0A1 ARG 28 HG3 0.01 0.04 0.06 -0.04 1.67 1.75 2zi0A1 ARG 28 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 2zi0A1 ARG 28 HD3 0.00 -0.03 0.00 -0.04 3.22 3.16 2zi0A1 HIS 29 H 0.12 0.46 -0.25 -0.55 8.41 8.21 2zi0A1 HIS 29 HA -0.00 0.03 0.48 -0.75 4.63 4.38 2zi0A1 HIS 29 HB2 -0.00 0.03 0.08 -0.04 3.26 3.33 2zi0A1 HIS 29 HB3 -0.00 0.06 0.15 -0.04 3.20 3.37 2zi0A1 HIS 29 HD2 -0.01 -0.03 0.08 -0.04 6.97 6.96 2zi0A1 HIS 29 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.66 2zi0A1 LYS 30 H 0.01 0.75 0.07 -0.55 8.42 8.70 2zi0A1 LYS 30 HA -0.12 -0.02 0.50 -0.75 4.32 3.91 2zi0A1 LYS 30 HB2 -0.04 0.15 0.21 -0.04 1.87 2.15 2zi0A1 LYS 30 HB3 -0.02 0.09 0.18 -0.04 1.79 1.99 2zi0A1 LYS 30 HG2 -0.04 -0.02 -0.07 -0.04 1.46 1.29 2zi0A1 LYS 30 HG3 -0.06 -0.06 0.09 -0.04 1.46 1.39 2zi0A1 LYS 30 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 2zi0A1 LYS 30 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 2zi0A1 LYS 30 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2zi0A1 LYS 30 HE3 -0.02 0.05 0.03 -0.04 2.99 3.00 2zi0A1 LEU 31 H 0.01 0.55 -0.20 -0.55 8.37 8.18 2zi0A1 LEU 31 HA -0.01 0.00 0.38 -0.75 4.35 3.97 2zi0A1 LEU 31 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 2zi0A1 LEU 31 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 2zi0A1 LEU 31 HG -0.00 0.23 0.10 -0.04 1.64 1.93 2zi0A1 LEU 31 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.86 2zi0A1 LEU 31 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 2zi0A1 ASN 32 H 0.04 0.49 -0.10 -0.55 8.53 8.41 2zi0A1 ASN 32 HA 0.03 0.02 0.56 -0.75 4.76 4.60 2zi0A1 ASN 32 HB2 0.12 0.13 0.21 -0.04 2.88 3.30 2zi0A1 ASN 32 HB3 0.06 -0.06 0.01 -0.04 2.79 2.76 2zi0A1 ASN 32 HD21 0.03 -0.06 -0.01 -0.04 7.03 6.94 2zi0A1 ASN 32 HD22 0.07 -0.06 0.01 -0.04 7.74 7.72 2zi0A1 ARG 33 H 0.00 0.53 -0.21 -0.55 8.46 8.23 2zi0A1 ARG 33 HA 0.05 -0.01 0.37 -0.75 4.34 3.99 2zi0A1 ARG 33 HB2 -0.04 0.11 0.21 -0.04 1.90 2.13 2zi0A1 ARG 33 HB3 0.07 0.08 0.05 -0.04 1.80 1.96 2zi0A1 ARG 33 HG2 -0.00 -0.08 -0.00 -0.04 1.67 1.54 2zi0A1 ARG 33 HG3 -0.04 0.14 0.10 -0.04 1.67 1.83 2zi0A1 ARG 33 HD2 -1.03 -0.02 -0.14 -0.04 3.22 1.98 2zi0A1 ARG 33 HD3 -0.23 -0.01 -0.01 -0.04 3.22 2.92 2zi0A1 LYS 34 H -0.01 0.57 0.04 -0.55 8.42 8.48 2zi0A1 LYS 34 HA -0.00 0.01 0.41 -0.75 4.32 3.98 2zi0A1 LYS 34 HB2 -0.02 0.13 0.18 -0.04 1.87 2.12 2zi0A1 LYS 34 HB3 -0.01 0.09 0.11 -0.04 1.79 1.95 2zi0A1 LYS 34 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 2zi0A1 LYS 34 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.38 2zi0A1 LYS 34 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2zi0A1 LYS 34 HD3 -0.01 0.02 -0.16 -0.04 1.68 1.49 2zi0A1 LYS 34 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2zi0A1 LYS 34 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2zi0A1 GLU 35 H 0.01 0.44 -0.35 -0.55 8.60 8.15 2zi0A1 GLU 35 HA 0.01 0.01 0.44 -0.75 4.29 4.00 2zi0A1 GLU 35 HB2 0.01 -0.07 0.11 -0.04 2.09 2.09 2zi0A1 GLU 35 HB3 0.01 0.21 0.23 -0.04 1.99 2.40 2zi0A1 GLU 35 HG2 0.01 0.05 -0.17 -0.04 2.34 2.19 2zi0A1 GLU 35 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 2zi0A1 ARG 36 H 0.03 0.38 -0.16 -0.55 8.46 8.16 2zi0A1 ARG 36 HA 0.02 0.09 0.73 -0.75 4.34 4.43 2zi0A1 ARG 36 HB2 0.05 0.04 0.14 -0.04 1.90 2.09 2zi0A1 ARG 36 HB3 0.04 -0.07 0.12 -0.04 1.80 1.85 2zi0A1 ARG 36 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 2zi0A1 ARG 36 HG3 0.02 0.13 0.03 -0.04 1.67 1.81 2zi0A1 ARG 36 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2zi0A1 ARG 36 HD3 0.00 -0.04 0.00 -0.04 3.22 3.14 2zi0A1 GLY 37 H 0.02 0.30 -0.54 -0.55 8.43 7.67 2zi0A1 GLY 37 HA2 0.01 0.03 0.28 -0.51 4.01 3.83 2zi0A1 GLY 37 HA3 0.02 -0.02 0.41 -0.51 4.01 3.91 2zi0A1 HIS 38 H 0.11 0.49 -0.16 -0.55 8.41 8.30 2zi0A1 HIS 38 HA -0.01 0.12 0.79 -0.75 4.63 4.78 2zi0A1 HIS 38 HB2 0.00 0.05 -0.01 -0.04 3.26 3.26 2zi0A1 HIS 38 HB3 -0.01 -0.06 0.07 -0.04 3.20 3.16 2zi0A1 HIS 38 HD2 -0.02 -0.09 -0.31 -0.04 6.97 6.50 2zi0A1 HIS 38 HE1 0.01 -0.04 0.00 -0.04 7.75 7.67 2zi0A1 LYS 39 H -0.46 0.25 0.17 -0.55 8.42 7.82 2zi0A1 LYS 39 HA -0.14 0.12 0.65 -0.75 4.32 4.19 2zi0A1 LYS 39 HB2 -0.13 0.04 -0.02 -0.04 1.87 1.71 2zi0A1 LYS 39 HB3 -0.10 -0.08 -0.02 -0.04 1.79 1.55 2zi0A1 LYS 39 HG2 -0.06 0.02 -0.03 -0.04 1.46 1.35 2zi0A1 LYS 39 HG3 -0.07 0.08 -0.44 -0.04 1.46 0.99 2zi0A1 LYS 39 HD2 -0.04 0.02 -0.11 -0.04 1.69 1.52 2zi0A1 LYS 39 HD3 -0.04 -0.06 -0.22 -0.04 1.68 1.32 2zi0A1 LYS 39 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.83 2zi0A1 LYS 39 HE3 -0.03 0.05 -0.10 -0.04 2.99 2.87 2zi0A1 SER 40 H -0.09 0.05 0.16 -0.55 8.46 8.03 2zi0A1 SER 40 HA -0.07 0.30 0.81 -0.75 4.49 4.78 2zi0A1 SER 40 HB2 0.01 0.09 0.19 -0.04 3.95 4.20 2zi0A1 SER 40 HB3 0.02 0.11 0.09 -0.04 3.93 4.11 2zi0A1 PRO 41 HA -0.03 0.12 0.48 -0.51 4.44 4.51 2zi0A1 PRO 41 HB2 -0.00 0.02 0.05 -0.04 2.28 2.30 2zi0A1 PRO 41 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2zi0A1 PRO 41 HG2 0.01 0.08 0.11 -0.04 2.03 2.18 2zi0A1 PRO 41 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 2zi0A1 PRO 41 HD2 0.01 0.08 0.24 -0.04 3.68 3.96 2zi0A1 PRO 41 HD3 -0.01 0.22 0.24 -0.04 3.65 4.06 2zi0A1 SER 42 H -0.01 0.09 -0.26 -0.55 8.46 7.74 2zi0A1 SER 42 HA 0.00 0.16 0.59 -0.75 4.49 4.48 2zi0A1 SER 42 HB2 0.00 0.06 0.00 -0.04 3.95 3.97 2zi0A1 SER 42 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 2zi0A1 GLU 43 H -0.02 0.02 -0.04 -0.55 8.60 8.01 2zi0A1 GLU 43 HA -0.02 0.09 0.53 -0.75 4.29 4.14 2zi0A1 GLU 43 HB2 -0.05 -0.20 0.24 -0.04 2.09 2.03 2zi0A1 GLU 43 HB3 -0.05 0.11 0.02 -0.04 1.99 2.04 2zi0A1 GLU 43 HG2 -0.04 0.08 0.08 -0.04 2.34 2.42 2zi0A1 GLU 43 HG3 -0.03 -0.04 0.09 -0.04 2.34 2.33 2zi0A1 GLN 44 H -0.03 0.59 -0.34 -0.55 8.47 8.14 2zi0A1 GLN 44 HA -0.01 0.05 0.33 -0.75 4.36 3.97 2zi0A1 GLN 44 HB2 -0.05 0.09 -0.03 -0.04 2.15 2.12 2zi0A1 GLN 44 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2zi0A1 GLN 44 HG2 -0.01 -0.03 -0.12 -0.04 2.40 2.21 2zi0A1 GLN 44 HG3 -0.03 0.01 -0.03 -0.04 2.39 2.30 2zi0A1 GLN 44 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 2zi0A1 GLN 44 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 2zi0A1 ARG 45 H 0.00 0.60 0.03 -0.55 8.46 8.53 2zi0A1 ARG 45 HA 0.02 0.00 0.43 -0.75 4.34 4.04 2zi0A1 ARG 45 HB2 0.01 0.12 0.22 -0.04 1.90 2.20 2zi0A1 ARG 45 HB3 0.01 0.06 0.17 -0.04 1.80 2.01 2zi0A1 ARG 45 HG2 0.02 -0.02 -0.10 -0.04 1.67 1.54 2zi0A1 ARG 45 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 2zi0A1 ARG 45 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 2zi0A1 ARG 45 HD3 0.01 -0.01 0.00 -0.04 3.22 3.19 2zi0A1 ARG 46 H 0.02 0.47 -0.46 -0.55 8.46 7.94 2zi0A1 ARG 46 HA 0.05 -0.01 0.30 -0.75 4.34 3.92 2zi0A1 ARG 46 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 2zi0A1 ARG 46 HB3 0.00 0.09 0.21 -0.04 1.80 2.07 2zi0A1 ARG 46 HG2 -0.02 0.01 -0.11 -0.04 1.67 1.51 2zi0A1 ARG 46 HG3 0.03 -0.05 0.00 -0.04 1.67 1.61 2zi0A1 ARG 46 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 2zi0A1 ARG 46 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 2zi0A1 SER 47 H 0.04 0.63 0.06 -0.55 8.46 8.65 2zi0A1 SER 47 HA 0.12 -0.00 0.52 -0.75 4.49 4.37 2zi0A1 SER 47 HB2 0.26 -0.04 0.02 -0.04 3.95 4.15 2zi0A1 SER 47 HB3 0.03 -0.02 0.13 -0.04 3.93 4.03 2zi0A1 GLU 48 H 0.11 0.60 -0.20 -0.55 8.60 8.56 2zi0A1 GLU 48 HA 0.18 -0.01 0.46 -0.75 4.29 4.16 2zi0A1 GLU 48 HB2 0.06 0.14 0.16 -0.04 2.09 2.41 2zi0A1 GLU 48 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 2zi0A1 GLU 48 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 2zi0A1 GLU 48 HG3 0.05 0.05 0.01 -0.04 2.34 2.41 2zi0A1 LEU 49 H 0.10 0.61 -0.02 -0.55 8.37 8.52 2zi0A1 LEU 49 HA 0.06 0.00 0.54 -0.75 4.35 4.20 2zi0A1 LEU 49 HB2 0.09 0.15 0.19 -0.04 1.64 2.03 2zi0A1 LEU 49 HB3 0.08 -0.04 0.02 -0.04 1.64 1.65 2zi0A1 LEU 49 HG 0.04 -0.03 0.05 -0.04 1.64 1.67 2zi0A1 LEU 49 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 2zi0A1 LEU 49 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 2zi0A1 TRP 50 H 0.29 0.44 -0.23 -0.55 7.97 7.92 2zi0A1 TRP 50 HA -0.03 0.00 0.43 -0.75 4.62 4.26 2zi0A1 TRP 50 HB2 -0.04 0.06 0.14 -0.04 3.23 3.35 2zi0A1 TRP 50 HB3 -0.11 0.14 0.22 -0.04 3.23 3.45 2zi0A1 TRP 50 HD1 -0.05 -0.00 0.02 -0.04 7.22 7.15 2zi0A1 TRP 50 HE1 -0.05 -0.00 -0.01 -0.04 10.20 10.10 2zi0A1 TRP 50 HE3 -0.89 0.06 -0.11 -0.04 7.59 6.62 2zi0A1 TRP 50 HZ2 -0.07 0.00 -0.01 -0.04 7.44 7.32 2zi0A1 TRP 50 HZ3 -0.42 0.01 -0.03 -0.04 7.13 6.65 2zi0A1 TRP 50 HH2 -0.09 0.01 -0.02 -0.04 7.19 7.05 2zi0A1 HIS 51 H 0.38 0.69 0.08 -0.55 8.41 9.01 2zi0A1 HIS 51 HA -0.09 0.00 0.47 -0.75 4.63 4.25 2zi0A1 HIS 51 HB2 0.11 0.09 0.16 -0.04 3.26 3.58 2zi0A1 HIS 51 HB3 0.06 -0.03 0.02 -0.04 3.20 3.20 2zi0A1 HIS 51 HD2 0.15 -0.02 0.03 -0.04 6.97 7.08 2zi0A1 HIS 51 HE1 0.11 -0.02 -0.01 -0.04 7.75 7.80 2zi0A1 ALA 52 H 0.09 0.56 -0.20 -0.55 8.40 8.30 2zi0A1 ALA 52 HA 0.00 0.01 0.49 -0.75 4.34 4.08 2zi0A1 ALA 52 HB3 0.01 0.04 0.12 -0.04 1.41 1.55 2zi0A1 ARG 53 H -0.11 0.43 -0.24 -0.55 8.46 7.99 2zi0A1 ARG 53 HA -0.10 0.00 0.45 -0.75 4.34 3.93 2zi0A1 ARG 53 HB2 -0.09 0.19 0.18 -0.04 1.90 2.14 2zi0A1 ARG 53 HB3 -0.28 0.07 0.11 -0.04 1.80 1.66 2zi0A1 ARG 53 HG2 -0.12 -0.05 0.01 -0.04 1.67 1.47 2zi0A1 ARG 53 HG3 -0.07 -0.03 0.06 -0.04 1.67 1.59 2zi0A1 ARG 53 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.14 2zi0A1 ARG 53 HD3 -0.06 0.02 -0.00 -0.04 3.22 3.14 2zi0A1 GLN 54 H -0.46 0.58 -0.02 -0.55 8.47 8.03 2zi0A1 GLN 54 HA -0.36 0.01 0.53 -0.75 4.36 3.78 2zi0A1 GLN 54 HB2 -0.39 0.12 0.13 -0.04 2.15 1.97 2zi0A1 GLN 54 HB3 -0.39 -0.04 0.03 -0.04 2.02 1.58 2zi0A1 GLN 54 HG2 -1.67 0.30 0.02 -0.04 2.40 1.00 2zi0A1 GLN 54 HG3 -1.66 -0.05 0.00 -0.04 2.39 0.65 2zi0A1 GLN 54 HE21 -0.75 -0.04 -0.02 -0.04 6.97 6.12 2zi0A1 GLN 54 HE22 -2.14 0.13 0.04 -0.04 7.69 5.68 2zi0A1 VAL 55 H -0.14 0.46 -0.23 -0.55 8.24 7.79 2zi0A1 VAL 55 HA -0.07 0.02 0.47 -0.75 4.13 3.81 2zi0A1 VAL 55 HB -0.04 0.19 0.19 -0.04 2.12 2.42 2zi0A1 VAL 55 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 2zi0A1 VAL 55 HG23 -0.02 0.03 0.06 -0.04 0.95 0.99 2zi0A1 GLU 56 H -0.08 0.43 -0.11 -0.55 8.60 8.29 2zi0A1 GLU 56 HA -0.04 0.03 0.41 -0.75 4.29 3.93 2zi0A1 GLU 56 HB2 -0.05 0.09 0.15 -0.04 2.09 2.24 2zi0A1 GLU 56 HB3 -0.07 0.09 0.15 -0.04 1.99 2.11 2zi0A1 GLU 56 HG2 -0.04 -0.02 -0.10 -0.04 2.34 2.15 2zi0A1 GLU 56 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.30 2zi0A1 LEU 57 H -0.11 0.62 -0.09 -0.55 8.37 8.24 2zi0A1 LEU 57 HA -0.06 0.02 0.44 -0.75 4.35 4.01 2zi0A1 LEU 57 HB2 -0.13 0.10 0.16 -0.04 1.64 1.74 2zi0A1 LEU 57 HB3 -0.08 -0.04 0.04 -0.04 1.64 1.52 2zi0A1 LEU 57 HG -0.11 0.20 0.09 -0.04 1.64 1.77 2zi0A1 LEU 57 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.74 2zi0A1 LEU 57 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 2zi0A1 SER 58 H -0.08 0.49 -0.26 -0.55 8.46 8.06 2zi0A1 SER 58 HA -0.04 0.04 0.65 -0.75 4.49 4.38 2zi0A1 SER 58 HB2 -0.05 0.12 0.09 -0.04 3.95 4.07 2zi0A1 SER 58 HB3 -0.03 -0.06 0.12 -0.04 3.93 3.92 2zi0A1 ALA 59 H -0.04 0.38 -0.37 -0.55 8.40 7.82 2zi0A1 ALA 59 HA -0.02 0.05 0.70 -0.75 4.34 4.32 2zi0A1 ALA 59 HB3 -0.03 0.06 0.13 -0.04 1.41 1.53 2zi0A1 ILE 60 H -0.03 0.29 -0.18 -0.55 8.25 7.78 2zi0A1 ILE 60 HA -0.02 0.12 0.77 -0.75 4.18 4.29 2zi0A1 ILE 60 HB -0.03 0.15 0.10 -0.04 1.89 2.07 2zi0A1 ILE 60 HG12 -0.02 -0.03 0.01 -0.04 1.49 1.40 2zi0A1 ILE 60 HG13 -0.03 0.24 0.10 -0.04 1.21 1.47 2zi0A1 ILE 60 HG23 -0.02 -0.01 0.03 -0.04 0.93 0.89 2zi0A1 ILE 60 HD13 -0.03 -0.03 -0.01 -0.04 0.88 0.77 2zi0A1 ASN 61 H -0.03 0.16 -0.21 -0.55 8.53 7.91 2zi0A1 ASN 61 HA -0.02 0.10 0.51 -0.75 4.76 4.60 2zi0A1 ASN 61 HB2 -0.03 -0.01 0.22 -0.04 2.88 3.02 2zi0A1 ASN 61 HB3 -0.02 -0.03 0.05 -0.04 2.79 2.75 2zi0A1 ASN 61 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.91 2zi0A1 ASN 61 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.66 2zi0A1 SER 62 H -0.02 0.24 -0.32 -0.55 8.46 7.82 2zi0A1 SER 62 HA -0.01 0.09 0.71 -0.75 4.49 4.53 2zi0A1 SER 62 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.95 2zi0A1 SER 62 HB3 -0.01 0.06 0.13 -0.04 3.93 4.07 2zi0A1 ASP 63 H -0.01 0.15 -0.61 -0.55 8.40 7.38 2zi0A1 ASP 63 HA -0.01 0.05 0.47 -0.75 4.63 4.39 2zi0A1 ASP 63 HB2 -0.01 0.06 0.14 -0.04 2.71 2.86 2zi0A1 ASP 63 HB3 -0.01 0.17 0.14 -0.04 2.70 2.96 2zi0A1 ASN 64 H -0.01 0.20 -1.26 -0.55 8.53 6.91 2zi0A1 ASN 64 HA -0.01 0.18 0.64 -0.75 4.76 4.82 2zi0A1 ASN 64 HB2 -0.01 0.18 0.02 -0.04 2.88 3.03 2zi0A1 ASN 64 HB3 -0.01 -0.07 0.04 -0.04 2.79 2.71 2zi0A1 ASN 64 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.89 2zi0A1 ASN 64 HD22 -0.01 0.24 0.11 -0.04 7.74 8.04