============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 19 1.000 45.526 54.200 51.820 -99.200 -91.000 TRP 31 1.040 45.629 45.795 55.546 -99.200 -91.000 TRP6 31 1.020 46.873 46.000 53.543 -99.200 -91.000 HIS 42 0.900 32.469 56.959 63.592 -99.200 -91.000 PHE 44 1.000 38.753 55.222 55.814 -99.200 -91.000 HIS 45 0.900 34.267 61.171 53.601 -99.200 -91.000 HIS 47 0.900 38.236 65.629 53.875 -99.200 -91.000 PHE 49 1.000 44.170 71.687 48.864 -99.200 -91.000 HIS 62 0.900 34.406 64.573 51.533 -99.200 -91.000 PHE 63 1.000 42.234 63.776 44.578 -99.200 -91.000 HIS 70 0.900 29.952 62.511 49.829 -99.200 -91.000 HIS 79 0.900 32.837 64.952 46.218 -99.200 -91.000 HIS 109 0.900 40.865 59.428 39.220 -99.200 -91.000 HIS 119 0.900 34.698 63.521 57.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zkyA1 THR 2 HA 0.03 -0.10 0.27 -0.75 4.39 3.84 2zkyA1 THR 2 HB 0.03 -0.01 0.04 -0.04 4.32 4.34 2zkyA1 THR 2 HG23 0.04 0.02 -0.14 -0.04 1.22 1.10 2zkyA1 LYS 3 H 0.04 0.20 0.24 -0.55 8.42 8.34 2zkyA1 LYS 3 HA 0.09 0.28 1.05 -0.75 4.32 4.99 2zkyA1 LYS 3 HB2 0.05 0.01 -0.02 -0.04 1.87 1.87 2zkyA1 LYS 3 HB3 0.06 0.05 0.15 -0.04 1.79 2.01 2zkyA1 LYS 3 HG2 0.13 0.06 -0.03 -0.04 1.46 1.58 2zkyA1 LYS 3 HG3 0.08 -0.04 -0.21 -0.04 1.46 1.25 2zkyA1 LYS 3 HD2 0.08 0.04 -0.10 -0.04 1.69 1.66 2zkyA1 LYS 3 HD3 0.13 0.01 -0.01 -0.04 1.68 1.76 2zkyA1 LYS 3 HE2 0.14 -0.02 -0.04 -0.04 2.99 3.03 2zkyA1 LYS 3 HE3 0.17 -0.01 -0.04 -0.04 2.99 3.06 2zkyA1 ALA 4 H 0.09 0.60 0.42 -0.55 8.40 8.96 2zkyA1 ALA 4 HA -0.01 0.19 0.87 -0.75 4.34 4.64 2zkyA1 ALA 4 HB3 -0.13 -0.01 -0.11 -0.04 1.41 1.11 2zkyA1 VAL 5 H 0.01 0.59 0.37 -0.55 8.24 8.66 2zkyA1 VAL 5 HA 0.09 0.25 0.90 -0.75 4.13 4.62 2zkyA1 VAL 5 HB -0.02 0.01 -0.14 -0.04 2.12 1.92 2zkyA1 VAL 5 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 2zkyA1 VAL 5 HG23 -0.06 -0.01 -0.01 -0.04 0.95 0.83 2zkyA1 CYS 6 H 0.02 0.48 0.29 -0.55 8.50 8.75 2zkyA1 CYS 6 HA 0.03 0.16 0.74 -0.75 4.58 4.76 2zkyA1 CYS 6 HB2 0.17 0.02 -0.28 -0.04 2.97 2.85 2zkyA1 CYS 6 HB3 0.17 -0.04 -0.03 -0.04 2.97 3.03 2zkyA1 VAL 7 H 0.00 0.23 0.13 -0.55 8.24 8.05 2zkyA1 VAL 7 HA -0.01 0.25 1.07 -0.75 4.13 4.69 2zkyA1 VAL 7 HB -0.01 -0.03 0.20 -0.04 2.12 2.24 2zkyA1 VAL 7 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 2zkyA1 VAL 7 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.85 2zkyA1 LEU 8 H -0.00 0.70 0.25 -0.55 8.37 8.76 2zkyA1 LEU 8 HA -0.01 0.28 0.57 -0.75 4.35 4.43 2zkyA1 LEU 8 HB2 0.01 -0.09 -0.05 -0.04 1.64 1.46 2zkyA1 LEU 8 HB3 -0.00 -0.02 -0.30 -0.04 1.64 1.28 2zkyA1 LEU 8 HG 0.03 -0.02 -0.38 -0.04 1.64 1.23 2zkyA1 LEU 8 HD13 0.12 -0.01 -0.32 -0.04 0.93 0.67 2zkyA1 LEU 8 HD23 0.00 0.00 -0.39 -0.04 0.89 0.46 2zkyA1 LYS 9 H -0.02 0.61 0.42 -0.55 8.42 8.88 2zkyA1 LYS 9 HA -0.02 0.27 0.87 -0.75 4.32 4.69 2zkyA1 LYS 9 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 2zkyA1 LYS 9 HB3 -0.02 0.05 0.11 -0.04 1.79 1.89 2zkyA1 LYS 9 HG2 -0.01 0.06 0.10 -0.04 1.46 1.56 2zkyA1 LYS 9 HG3 -0.01 -0.01 -0.51 -0.04 1.46 0.88 2zkyA1 LYS 9 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 2zkyA1 LYS 9 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 2zkyA1 LYS 9 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 2zkyA1 LYS 9 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2zkyA1 GLY 10 H -0.02 0.38 0.25 -0.55 8.43 8.50 2zkyA1 GLY 10 HA2 -0.03 0.01 0.71 -0.51 4.01 4.20 2zkyA1 GLY 10 HA3 -0.03 0.36 0.56 -0.51 4.01 4.38 2zkyA1 ASP 11 H -0.02 0.14 0.24 -0.55 8.40 8.21 2zkyA1 ASP 11 HA -0.01 0.12 0.64 -0.75 4.63 4.63 2zkyA1 ASP 11 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.79 2zkyA1 ASP 11 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 2zkyA1 GLY 12 H -0.02 0.02 -0.06 -0.55 8.43 7.83 2zkyA1 GLY 12 HA2 -0.01 0.16 0.67 -0.51 4.01 4.32 2zkyA1 GLY 12 HA3 -0.01 -0.01 0.39 -0.51 4.01 3.87 2zkyA1 PRO 13 HA -0.01 0.14 0.52 -0.51 4.44 4.58 2zkyA1 PRO 13 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.28 2zkyA1 PRO 13 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 2zkyA1 PRO 13 HG2 -0.02 0.19 0.10 -0.04 2.03 2.26 2zkyA1 PRO 13 HG3 -0.01 0.01 0.09 -0.04 2.03 2.09 2zkyA1 PRO 13 HD2 -0.02 0.06 0.23 -0.04 3.68 3.92 2zkyA1 PRO 13 HD3 -0.01 0.10 0.21 -0.04 3.65 3.92 2zkyA1 VAL 14 H -0.03 -0.02 -0.19 -0.55 8.24 7.45 2zkyA1 VAL 14 HA -0.03 0.37 0.49 -0.75 4.13 4.20 2zkyA1 VAL 14 HB -0.04 -0.01 -0.15 -0.04 2.12 1.87 2zkyA1 VAL 14 HG13 -0.06 -0.01 -0.35 -0.04 0.97 0.51 2zkyA1 VAL 14 HG23 -0.07 -0.02 -0.15 -0.04 0.95 0.67 2zkyA1 GLN 15 H -0.02 0.43 0.34 -0.55 8.47 8.67 2zkyA1 GLN 15 HA -0.02 0.27 0.56 -0.75 4.36 4.41 2zkyA1 GLN 15 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.17 2zkyA1 GLN 15 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 2zkyA1 GLN 15 HG2 -0.02 0.33 -0.09 -0.04 2.40 2.59 2zkyA1 GLN 15 HG3 -0.01 -0.13 0.02 -0.04 2.39 2.22 2zkyA1 GLN 15 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 2zkyA1 GLN 15 HE22 -0.01 0.13 -0.11 -0.04 7.69 7.66 2zkyA1 GLY 16 H -0.01 0.58 0.38 -0.55 8.43 8.84 2zkyA1 GLY 16 HA2 -0.02 0.04 0.56 -0.51 4.01 4.08 2zkyA1 GLY 16 HA3 -0.02 0.13 0.60 -0.51 4.01 4.21 2zkyA1 ILE 17 H -0.03 0.37 0.35 -0.55 8.25 8.38 2zkyA1 ILE 17 HA -0.04 0.33 1.17 -0.75 4.18 4.89 2zkyA1 ILE 17 HB -0.05 -0.06 0.20 -0.04 1.89 1.94 2zkyA1 ILE 17 HG12 -0.03 0.07 -0.02 -0.04 1.49 1.47 2zkyA1 ILE 17 HG13 -0.02 -0.10 -0.33 -0.04 1.21 0.71 2zkyA1 ILE 17 HG23 -0.09 -0.00 -0.13 -0.04 0.93 0.67 2zkyA1 ILE 17 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 2zkyA1 ILE 18 H -0.06 0.69 0.34 -0.55 8.25 8.67 2zkyA1 ILE 18 HA -0.26 0.21 1.01 -0.75 4.18 4.39 2zkyA1 ILE 18 HB -0.04 -0.04 -0.02 -0.04 1.89 1.75 2zkyA1 ILE 18 HG12 0.02 -0.08 -0.44 -0.04 1.49 0.95 2zkyA1 ILE 18 HG13 0.21 0.01 -0.27 -0.04 1.21 1.11 2zkyA1 ILE 18 HG23 -0.45 0.02 -0.26 -0.04 0.93 0.19 2zkyA1 ILE 18 HD13 -0.05 0.03 -0.34 -0.04 0.88 0.48 2zkyA1 ASN 19 H -0.74 0.86 0.42 -0.55 8.53 8.52 2zkyA1 ASN 19 HA -0.37 0.18 0.99 -0.75 4.76 4.80 2zkyA1 ASN 19 HB2 -2.69 -0.01 0.14 -0.04 2.88 0.28 2zkyA1 ASN 19 HB3 -1.33 0.02 0.10 -0.04 2.79 1.54 2zkyA1 ASN 19 HD21 -0.30 -0.05 -0.03 -0.04 7.03 6.61 2zkyA1 ASN 19 HD22 -1.21 0.11 0.02 -0.04 7.74 6.62 2zkyA1 PHE 20 H -0.08 0.53 0.37 -0.55 8.34 8.61 2zkyA1 PHE 20 HA -0.01 0.39 1.04 -0.75 4.62 5.29 2zkyA1 PHE 20 HB2 -0.04 -0.13 -0.01 -0.04 3.15 2.93 2zkyA1 PHE 20 HB3 0.01 0.02 -0.11 -0.04 3.06 2.94 2zkyA1 PHE 20 HD2 -0.04 0.02 -0.39 -0.04 7.28 6.83 2zkyA1 PHE 20 HE2 -0.04 -0.01 -0.29 -0.04 7.38 7.00 2zkyA1 PHE 20 HZ -0.08 -0.02 -0.24 -0.04 7.32 6.94 2zkyA1 GLU 21 H 0.31 0.62 0.35 -0.55 8.60 9.33 2zkyA1 GLU 21 HA 0.19 0.31 1.01 -0.75 4.29 5.05 2zkyA1 GLU 21 HB2 0.48 0.01 -0.12 -0.04 2.09 2.42 2zkyA1 GLU 21 HB3 0.41 -0.08 0.09 -0.04 1.99 2.37 2zkyA1 GLU 21 HG2 0.15 -0.08 -0.17 -0.04 2.34 2.19 2zkyA1 GLU 21 HG3 0.17 0.14 0.04 -0.04 2.34 2.65 2zkyA1 GLN 22 H 0.12 0.71 0.16 -0.55 8.47 8.91 2zkyA1 GLN 22 HA 0.10 0.18 0.81 -0.75 4.36 4.69 2zkyA1 GLN 22 HB2 0.10 -0.02 -0.19 -0.04 2.15 2.00 2zkyA1 GLN 22 HB3 0.07 -0.01 -0.00 -0.04 2.02 2.04 2zkyA1 GLN 22 HG2 0.05 -0.09 -0.39 -0.04 2.40 1.93 2zkyA1 GLN 22 HG3 0.07 0.15 -0.18 -0.04 2.39 2.39 2zkyA1 GLN 22 HE21 0.06 -0.07 -0.01 -0.04 6.97 6.92 2zkyA1 GLN 22 HE22 0.06 0.40 -0.14 -0.04 7.69 7.97 2zkyA1 LYS 23 H 0.06 0.14 0.10 -0.55 8.42 8.17 2zkyA1 LYS 23 HA 0.05 0.17 0.48 -0.75 4.32 4.26 2zkyA1 LYS 23 HB2 0.03 -0.02 0.08 -0.04 1.87 1.92 2zkyA1 LYS 23 HB3 0.03 -0.01 0.08 -0.04 1.79 1.86 2zkyA1 LYS 23 HG2 0.05 0.04 0.02 -0.04 1.46 1.52 2zkyA1 LYS 23 HG3 0.05 -0.02 0.06 -0.04 1.46 1.51 2zkyA1 LYS 23 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 2zkyA1 LYS 23 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2zkyA1 LYS 23 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2zkyA1 LYS 23 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2zkyA1 GLU 24 H 0.04 0.16 -0.11 -0.55 8.60 8.15 2zkyA1 GLU 24 HA 0.03 0.22 0.98 -0.75 4.29 4.76 2zkyA1 GLU 24 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 2zkyA1 GLU 24 HB3 0.02 -0.07 -0.00 -0.04 1.99 1.90 2zkyA1 GLU 24 HG2 0.03 -0.07 -0.30 -0.04 2.34 1.96 2zkyA1 GLU 24 HG3 0.02 0.03 -0.05 -0.04 2.34 2.30 2zkyA1 SER 25 H 0.02 0.18 0.12 -0.55 8.46 8.23 2zkyA1 SER 25 HA 0.03 0.11 0.29 -0.75 4.49 4.16 2zkyA1 SER 25 HB2 0.02 0.00 0.02 -0.04 3.95 3.95 2zkyA1 SER 25 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 2zkyA1 ASN 26 H 0.02 -0.03 -0.35 -0.55 8.53 7.62 2zkyA1 ASN 26 HA 0.03 0.28 0.86 -0.75 4.76 5.17 2zkyA1 ASN 26 HB2 0.02 0.04 0.14 -0.04 2.88 3.03 2zkyA1 ASN 26 HB3 0.01 -0.04 -0.03 -0.04 2.79 2.69 2zkyA1 ASN 26 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 2zkyA1 ASN 26 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 2zkyA1 GLY 27 H 0.04 0.40 -0.40 -0.55 8.43 7.92 2zkyA1 GLY 27 HA2 0.03 0.12 0.69 -0.51 4.01 4.35 2zkyA1 GLY 27 HA3 0.04 -0.10 0.33 -0.51 4.01 3.77 2zkyA1 PRO 28 HA 0.06 0.24 0.76 -0.51 4.44 4.99 2zkyA1 PRO 28 HB2 0.06 0.03 -0.04 -0.04 2.28 2.28 2zkyA1 PRO 28 HB3 0.05 -0.02 -0.03 -0.04 2.02 1.98 2zkyA1 PRO 28 HG2 0.05 -0.02 -0.02 -0.04 2.03 2.00 2zkyA1 PRO 28 HG3 0.03 0.01 0.01 -0.04 2.03 2.04 2zkyA1 PRO 28 HD2 0.04 -0.00 0.22 -0.04 3.68 3.89 2zkyA1 PRO 28 HD3 0.03 0.14 0.15 -0.04 3.65 3.93 2zkyA1 VAL 29 H 0.09 0.72 0.37 -0.55 8.24 8.87 2zkyA1 VAL 29 HA 0.13 0.31 1.02 -0.75 4.13 4.84 2zkyA1 VAL 29 HB 0.15 -0.07 0.03 -0.04 2.12 2.19 2zkyA1 VAL 29 HG13 0.26 -0.01 -0.30 -0.04 0.97 0.88 2zkyA1 VAL 29 HG23 0.10 0.01 -0.27 -0.04 0.95 0.75 2zkyA1 LYS 30 H 0.19 0.70 0.41 -0.55 8.42 9.16 2zkyA1 LYS 30 HA 0.15 0.20 0.90 -0.75 4.32 4.81 2zkyA1 LYS 30 HB2 0.30 -0.06 0.18 -0.04 1.87 2.24 2zkyA1 LYS 30 HB3 0.20 0.00 0.02 -0.04 1.79 1.97 2zkyA1 LYS 30 HG2 0.04 0.01 0.01 -0.04 1.46 1.49 2zkyA1 LYS 30 HG3 0.08 0.02 -0.01 -0.04 1.46 1.52 2zkyA1 LYS 30 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2zkyA1 LYS 30 HD3 -0.12 -0.00 -0.03 -0.04 1.68 1.49 2zkyA1 LYS 30 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2zkyA1 LYS 30 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.85 2zkyA1 VAL 31 H 0.19 0.76 0.36 -0.55 8.24 8.99 2zkyA1 VAL 31 HA -0.13 0.40 1.05 -0.75 4.13 4.70 2zkyA1 VAL 31 HB 0.09 -0.11 0.06 -0.04 2.12 2.12 2zkyA1 VAL 31 HG13 -0.29 0.01 -0.20 -0.04 0.97 0.45 2zkyA1 VAL 31 HG23 0.18 0.02 -0.33 -0.04 0.95 0.78 2zkyA1 TRP 32 H -0.35 0.46 0.25 -0.55 7.97 7.79 2zkyA1 TRP 32 HA -0.09 0.20 0.62 -0.75 4.62 4.60 2zkyA1 TRP 32 HB2 -0.05 0.13 0.27 -0.04 3.23 3.54 2zkyA1 TRP 32 HB3 -0.05 -0.06 -0.26 -0.04 3.23 2.83 2zkyA1 TRP 32 HD1 -0.03 0.01 -0.14 -0.04 7.22 7.02 2zkyA1 TRP 32 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.07 2zkyA1 TRP 32 HE3 -0.04 -0.07 -0.42 -0.04 7.59 7.02 2zkyA1 TRP 32 HZ2 0.00 0.00 -0.05 -0.04 7.44 7.35 2zkyA1 TRP 32 HZ3 0.02 0.02 -0.21 -0.04 7.13 6.91 2zkyA1 TRP 32 HH2 0.02 0.03 -0.11 -0.04 7.19 7.09 2zkyA1 GLY 33 H 0.15 0.59 0.43 -0.55 8.43 9.05 2zkyA1 GLY 33 HA2 0.03 -0.01 0.43 -0.51 4.01 3.95 2zkyA1 GLY 33 HA3 -0.15 0.33 0.94 -0.51 4.01 4.62 2zkyA1 SER 34 H -0.04 0.35 0.37 -0.55 8.46 8.60 2zkyA1 SER 34 HA -0.04 0.32 1.02 -0.75 4.49 5.04 2zkyA1 SER 34 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 2zkyA1 SER 34 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 2zkyA1 ILE 35 H -0.04 0.47 0.32 -0.55 8.25 8.46 2zkyA1 ILE 35 HA -0.02 0.22 0.97 -0.75 4.18 4.59 2zkyA1 ILE 35 HB -0.05 -0.06 -0.00 -0.04 1.89 1.73 2zkyA1 ILE 35 HG12 -0.01 0.05 -0.39 -0.04 1.49 1.10 2zkyA1 ILE 35 HG13 -0.07 -0.06 -0.43 -0.04 1.21 0.61 2zkyA1 ILE 35 HG23 -0.03 0.03 -0.27 -0.04 0.93 0.62 2zkyA1 ILE 35 HD13 0.01 0.00 -0.24 -0.04 0.88 0.61 2zkyA1 LYS 36 H -0.02 0.68 0.37 -0.55 8.42 8.89 2zkyA1 LYS 36 HA -0.02 0.28 1.24 -0.75 4.32 5.07 2zkyA1 LYS 36 HB2 -0.01 0.00 0.15 -0.04 1.87 1.97 2zkyA1 LYS 36 HB3 -0.01 -0.08 0.01 -0.04 1.79 1.67 2zkyA1 LYS 36 HG2 -0.01 0.10 0.13 -0.04 1.46 1.64 2zkyA1 LYS 36 HG3 -0.01 0.07 -0.10 -0.04 1.46 1.38 2zkyA1 LYS 36 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.64 2zkyA1 LYS 36 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.58 2zkyA1 LYS 36 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2zkyA1 LYS 36 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2zkyA1 GLY 37 H -0.01 0.34 0.26 -0.55 8.43 8.47 2zkyA1 GLY 37 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.75 2zkyA1 GLY 37 HA3 -0.02 0.11 0.39 -0.51 4.01 3.98 2zkyA1 LEU 38 H -0.02 0.38 -0.11 -0.55 8.37 8.07 2zkyA1 LEU 38 HA -0.09 0.13 0.72 -0.75 4.35 4.35 2zkyA1 LEU 38 HB2 -0.00 -0.07 -0.21 -0.04 1.64 1.32 2zkyA1 LEU 38 HB3 -0.11 0.15 -0.19 -0.04 1.64 1.44 2zkyA1 LEU 38 HG -0.12 -0.02 -0.43 -0.04 1.64 1.03 2zkyA1 LEU 38 HD13 -0.06 -0.00 -0.22 -0.04 0.93 0.60 2zkyA1 LEU 38 HD23 -0.59 0.02 -0.18 -0.04 0.89 0.09 2zkyA1 THR 39 H 0.11 0.13 0.08 -0.55 8.28 8.05 2zkyA1 THR 39 HA 0.06 -0.00 0.40 -0.75 4.39 4.09 2zkyA1 THR 39 HB 0.06 0.02 0.04 -0.04 4.32 4.40 2zkyA1 THR 39 HG23 0.05 -0.01 0.04 -0.04 1.22 1.27 2zkyA1 GLU 40 H 0.04 0.02 0.13 -0.55 8.60 8.25 2zkyA1 GLU 40 HA 0.04 0.18 0.24 -0.75 4.29 3.99 2zkyA1 GLU 40 HB2 0.02 -0.01 0.10 -0.04 2.09 2.15 2zkyA1 GLU 40 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 2zkyA1 GLU 40 HG2 -0.00 -0.01 -0.16 -0.04 2.34 2.13 2zkyA1 GLU 40 HG3 0.01 0.06 -0.21 -0.04 2.34 2.15 2zkyA1 GLY 41 H -0.01 0.50 0.34 -0.55 8.43 8.72 2zkyA1 GLY 41 HA2 -0.06 -0.06 0.30 -0.51 4.01 3.67 2zkyA1 GLY 41 HA3 -0.12 0.21 0.92 -0.51 4.01 4.51 2zkyA1 LEU 42 H -0.15 0.09 0.17 -0.55 8.37 7.93 2zkyA1 LEU 42 HA -0.09 0.32 0.85 -0.75 4.35 4.68 2zkyA1 LEU 42 HB2 -0.07 -0.06 0.12 -0.04 1.64 1.58 2zkyA1 LEU 42 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 2zkyA1 LEU 42 HG -0.04 -0.03 0.00 -0.04 1.64 1.52 2zkyA1 LEU 42 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2zkyA1 LEU 42 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.70 2zkyA1 HIS 43 H 0.03 0.43 0.31 -0.55 8.41 8.63 2zkyA1 HIS 43 HA 0.06 0.26 0.57 -0.75 4.63 4.76 2zkyA1 HIS 43 HB2 0.01 -0.12 -0.04 -0.04 3.26 3.06 2zkyA1 HIS 43 HB3 0.07 0.13 -0.06 -0.04 3.20 3.29 2zkyA1 HIS 43 HD2 -0.01 -0.12 -0.29 -0.04 6.97 6.51 2zkyA1 HIS 43 HE1 0.03 -0.05 0.05 -0.04 7.75 7.74 2zkyA1 GLY 44 H 0.20 0.60 0.14 -0.55 8.43 8.82 2zkyA1 GLY 44 HA2 0.04 0.06 0.55 -0.51 4.01 4.15 2zkyA1 GLY 44 HA3 0.07 0.02 0.34 -0.51 4.01 3.93 2zkyA1 PHE 45 H -0.26 0.55 0.28 -0.55 8.34 8.36 2zkyA1 PHE 45 HA -0.10 0.28 0.96 -0.75 4.62 5.01 2zkyA1 PHE 45 HB2 -0.04 0.00 -0.24 -0.04 3.15 2.84 2zkyA1 PHE 45 HB3 -0.06 0.04 -0.15 -0.04 3.06 2.84 2zkyA1 PHE 45 HD2 -0.01 0.05 -0.14 -0.04 7.28 7.14 2zkyA1 PHE 45 HE2 -0.03 -0.02 -0.24 -0.04 7.38 7.05 2zkyA1 PHE 45 HZ -0.09 -0.03 -0.25 -0.04 7.32 6.91 2zkyA1 HIS 46 H -0.11 0.55 0.26 -0.55 8.41 8.56 2zkyA1 HIS 46 HA -0.12 0.21 1.06 -0.75 4.63 5.03 2zkyA1 HIS 46 HB2 -0.17 -0.04 -0.15 -0.04 3.26 2.86 2zkyA1 HIS 46 HB3 -0.38 0.14 0.08 -0.04 3.20 2.99 2zkyA1 HIS 46 HD2 -0.01 -0.10 0.05 -0.04 6.97 6.86 2zkyA1 HIS 46 HE1 -0.31 -0.00 -0.06 -0.04 7.75 7.34 2zkyA1 VAL 47 H 0.04 0.62 0.36 -0.55 8.24 8.70 2zkyA1 VAL 47 HA 0.02 0.24 0.90 -0.75 4.13 4.53 2zkyA1 VAL 47 HB 0.08 -0.12 0.22 -0.04 2.12 2.25 2zkyA1 VAL 47 HG13 -0.08 0.02 -0.18 -0.04 0.97 0.68 2zkyA1 VAL 47 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.78 2zkyA1 HIS 48 H 0.20 0.89 0.28 -0.55 8.41 9.24 2zkyA1 HIS 48 HA 0.08 -0.07 0.81 -0.75 4.63 4.70 2zkyA1 HIS 48 HB2 0.03 -0.03 -0.02 -0.04 3.26 3.21 2zkyA1 HIS 48 HB3 0.05 0.22 -0.27 -0.04 3.20 3.15 2zkyA1 HIS 48 HD2 0.13 0.05 -0.40 -0.04 6.97 6.71 2zkyA1 HIS 48 HE1 0.40 -0.07 -0.12 -0.04 7.75 7.91 2zkyA1 GLU 49 H -0.05 0.72 0.07 -0.55 8.60 8.79 2zkyA1 GLU 49 HA -0.26 -0.03 0.27 -0.75 4.29 3.52 2zkyA1 GLU 49 HB2 -0.26 -0.01 -0.01 -0.04 2.09 1.77 2zkyA1 GLU 49 HB3 -0.96 0.02 0.13 -0.04 1.99 1.14 2zkyA1 GLU 49 HG2 -1.29 0.01 -0.24 -0.04 2.34 0.79 2zkyA1 GLU 49 HG3 -0.24 -0.03 0.02 -0.04 2.34 2.05 2zkyA1 PHE 50 H -0.14 0.73 0.13 -0.55 8.34 8.51 2zkyA1 PHE 50 HA -0.05 0.19 0.98 -0.75 4.62 4.99 2zkyA1 PHE 50 HB2 0.01 0.13 0.10 -0.04 3.15 3.35 2zkyA1 PHE 50 HB3 -0.01 -0.07 0.01 -0.04 3.06 2.95 2zkyA1 PHE 50 HD2 0.01 0.06 -0.13 -0.04 7.28 7.17 2zkyA1 PHE 50 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 2zkyA1 PHE 50 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.26 2zkyA1 GLY 51 H 0.09 0.28 0.19 -0.55 8.43 8.44 2zkyA1 GLY 51 HA2 0.00 0.06 0.35 -0.51 4.01 3.92 2zkyA1 GLY 51 HA3 -0.01 0.26 0.29 -0.51 4.01 4.04 2zkyA1 ASP 52 H 0.10 0.43 -0.94 -0.55 8.40 7.45 2zkyA1 ASP 52 HA 0.01 0.11 0.79 -0.75 4.63 4.78 2zkyA1 ASP 52 HB2 0.00 0.01 -0.09 -0.04 2.71 2.59 2zkyA1 ASP 52 HB3 0.06 0.25 -0.00 -0.04 2.70 2.96 2zkyA1 ASN 53 H -0.00 0.23 -0.01 -0.55 8.53 8.20 2zkyA1 ASN 53 HA -0.01 0.46 0.87 -0.75 4.76 5.34 2zkyA1 ASN 53 HB2 -0.01 0.02 0.01 -0.04 2.88 2.86 2zkyA1 ASN 53 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.79 2zkyA1 ASN 53 HD21 -0.03 -0.05 -0.29 -0.04 7.03 6.62 2zkyA1 ASN 53 HD22 -0.02 0.02 -0.10 -0.04 7.74 7.60 2zkyA1 THR 54 H -0.01 0.14 -0.31 -0.55 8.28 7.55 2zkyA1 THR 54 HA -0.01 0.11 0.36 -0.75 4.39 4.09 2zkyA1 THR 54 HB -0.02 0.03 0.04 -0.04 4.32 4.34 2zkyA1 THR 54 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.17 2zkyA1 ALA 55 H -0.01 0.13 -0.46 -0.55 8.40 7.51 2zkyA1 ALA 55 HA -0.01 0.24 0.77 -0.75 4.34 4.58 2zkyA1 ALA 55 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 2zkyA1 GLY 56 H -0.01 0.47 -0.36 -0.55 8.43 7.98 2zkyA1 GLY 56 HA2 -0.02 0.15 0.28 -0.51 4.01 3.91 2zkyA1 GLY 56 HA3 -0.02 0.04 0.52 -0.51 4.01 4.04 2zkyA1 CYS 57 H -0.03 0.17 0.15 -0.55 8.50 8.24 2zkyA1 CYS 57 HA -0.06 0.15 0.37 -0.75 4.58 4.30 2zkyA1 CYS 57 HB2 -0.08 0.02 0.00 -0.04 2.97 2.87 2zkyA1 CYS 57 HB3 -0.14 0.04 -0.03 -0.04 2.97 2.79 2zkyA1 THR 58 H -0.02 0.20 -0.19 -0.55 8.28 7.72 2zkyA1 THR 58 HA 0.01 0.04 0.33 -0.75 4.39 4.01 2zkyA1 THR 58 HB 0.00 0.11 0.02 -0.04 4.32 4.40 2zkyA1 THR 58 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.15 2zkyA1 SER 59 H 0.01 0.19 -0.51 -0.55 8.46 7.60 2zkyA1 SER 59 HA 0.04 0.09 0.49 -0.75 4.49 4.35 2zkyA1 SER 59 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 2zkyA1 SER 59 HB3 0.00 -0.04 -0.03 -0.04 3.93 3.81 2zkyA1 ALA 60 H 0.03 0.37 -0.58 -0.55 8.40 7.68 2zkyA1 ALA 60 HA 0.14 0.10 0.45 -0.75 4.34 4.28 2zkyA1 ALA 60 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 2zkyA1 GLY 61 H 0.16 0.16 -0.31 -0.55 8.43 7.89 2zkyA1 GLY 61 HA2 0.21 -0.01 0.27 -0.51 4.01 3.97 2zkyA1 GLY 61 HA3 0.29 0.07 0.56 -0.51 4.01 4.42 2zkyA1 PRO 62 HA 0.05 0.12 0.52 -0.51 4.44 4.62 2zkyA1 PRO 62 HB2 -0.16 0.04 0.15 -0.04 2.28 2.27 2zkyA1 PRO 62 HB3 -0.05 -0.02 0.09 -0.04 2.02 1.99 2zkyA1 PRO 62 HG2 -0.09 0.11 -0.07 -0.04 2.03 1.94 2zkyA1 PRO 62 HG3 -0.03 0.03 0.05 -0.04 2.03 2.04 2zkyA1 PRO 62 HD2 0.01 0.09 0.19 -0.04 3.68 3.94 2zkyA1 PRO 62 HD3 0.10 0.09 0.16 -0.04 3.65 3.96 2zkyA1 HIS 63 H -0.30 0.11 0.12 -0.55 8.41 7.79 2zkyA1 HIS 63 HA -0.45 0.13 0.43 -0.75 4.63 3.99 2zkyA1 HIS 63 HB2 -0.29 0.01 0.05 -0.04 3.26 2.99 2zkyA1 HIS 63 HB3 -0.11 0.01 -0.09 -0.04 3.20 2.97 2zkyA1 HIS 63 HD2 0.32 -0.04 -0.04 -0.04 6.97 7.17 2zkyA1 HIS 63 HE1 -0.27 -0.00 -0.04 -0.04 7.75 7.39 2zkyA1 PHE 64 H 0.09 0.77 0.38 -0.55 8.34 9.03 2zkyA1 PHE 64 HA -0.17 0.01 0.37 -0.75 4.62 4.08 2zkyA1 PHE 64 HB2 -0.09 0.13 -0.26 -0.04 3.15 2.88 2zkyA1 PHE 64 HB3 -0.08 -0.13 0.12 -0.04 3.06 2.93 2zkyA1 PHE 64 HD2 -0.11 -0.06 -0.08 -0.04 7.28 6.99 2zkyA1 PHE 64 HE2 -0.03 0.02 -0.16 -0.04 7.38 7.16 2zkyA1 PHE 64 HZ 0.02 0.13 -0.02 -0.04 7.32 7.40 2zkyA1 ASN 65 H -0.14 0.18 0.14 -0.55 8.53 8.17 2zkyA1 ASN 65 HA -0.31 -0.02 0.93 -0.75 4.76 4.60 2zkyA1 ASN 65 HB2 -0.64 0.08 -0.20 -0.04 2.88 2.09 2zkyA1 ASN 65 HB3 -0.28 0.06 0.17 -0.04 2.79 2.70 2zkyA1 ASN 65 HD21 0.03 0.07 -0.05 -0.04 7.03 7.05 2zkyA1 ASN 65 HD22 -0.16 0.01 0.04 -0.04 7.74 7.59 2zkyA1 PRO 66 HA -0.11 0.10 0.45 -0.51 4.44 4.38 2zkyA1 PRO 66 HB2 -0.06 0.05 0.03 -0.04 2.28 2.26 2zkyA1 PRO 66 HB3 -0.15 0.07 0.12 -0.04 2.02 2.02 2zkyA1 PRO 66 HG2 -0.24 -0.00 0.03 -0.04 2.03 1.78 2zkyA1 PRO 66 HG3 -0.56 0.18 0.04 -0.04 2.03 1.65 2zkyA1 PRO 66 HD2 -0.78 0.02 0.02 -0.04 3.68 2.90 2zkyA1 PRO 66 HD3 -2.19 0.13 -0.09 -0.04 3.65 1.47 2zkyA1 LEU 67 H -0.14 0.04 -0.27 -0.55 8.37 7.45 2zkyA1 LEU 67 HA -0.02 0.22 0.77 -0.75 4.35 4.57 2zkyA1 LEU 67 HB2 -0.03 -0.00 0.03 -0.04 1.64 1.60 2zkyA1 LEU 67 HB3 -0.00 0.03 0.11 -0.04 1.64 1.73 2zkyA1 LEU 67 HG 0.07 -0.06 -0.07 -0.04 1.64 1.54 2zkyA1 LEU 67 HD13 0.07 0.01 -0.00 -0.04 0.93 0.97 2zkyA1 LEU 67 HD23 0.02 0.03 -0.08 -0.04 0.89 0.81 2zkyA1 SER 68 H -0.06 0.37 -0.31 -0.55 8.46 7.91 2zkyA1 SER 68 HA -0.02 0.06 0.32 -0.75 4.49 4.08 2zkyA1 SER 68 HB2 -0.01 0.16 -0.01 -0.04 3.95 4.05 2zkyA1 SER 68 HB3 -0.00 -0.06 0.17 -0.04 3.93 4.00 2zkyA1 ARG 69 H 0.06 -0.02 -0.16 -0.55 8.46 7.78 2zkyA1 ARG 69 HA 0.02 0.19 0.85 -0.75 4.34 4.65 2zkyA1 ARG 69 HB2 0.01 -0.01 -0.06 -0.04 1.90 1.81 2zkyA1 ARG 69 HB3 -0.02 0.08 -0.10 -0.04 1.80 1.71 2zkyA1 ARG 69 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.56 2zkyA1 ARG 69 HG3 -0.00 0.05 -0.03 -0.04 1.67 1.65 2zkyA1 ARG 69 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 2zkyA1 ARG 69 HD3 -0.01 -0.07 -0.19 -0.04 3.22 2.92 2zkyA1 LYS 70 H -0.03 0.06 0.03 -0.55 8.42 7.93 2zkyA1 LYS 70 HA 0.02 0.12 0.53 -0.75 4.32 4.23 2zkyA1 LYS 70 HB2 -0.06 -0.02 0.04 -0.04 1.87 1.79 2zkyA1 LYS 70 HB3 -0.05 0.05 0.13 -0.04 1.79 1.87 2zkyA1 LYS 70 HG2 -0.00 -0.00 0.05 -0.04 1.46 1.47 2zkyA1 LYS 70 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 2zkyA1 LYS 70 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 2zkyA1 LYS 70 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 2zkyA1 LYS 70 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2zkyA1 LYS 70 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94 2zkyA1 HIS 71 H -0.13 0.65 0.21 -0.55 8.41 8.59 2zkyA1 HIS 71 HA -1.08 -0.05 0.33 -0.75 4.63 3.07 2zkyA1 HIS 71 HB2 -0.16 0.16 -0.37 -0.04 3.26 2.85 2zkyA1 HIS 71 HB3 -0.15 -0.16 -0.21 -0.04 3.20 2.64 2zkyA1 HIS 71 HD2 -0.05 -0.08 -0.34 -0.04 6.97 6.46 2zkyA1 HIS 71 HE1 -0.14 -0.01 -0.09 -0.04 7.75 7.47 2zkyA1 GLY 72 H -0.90 0.12 0.18 -0.55 8.43 7.28 2zkyA1 GLY 72 HA2 -0.24 0.22 0.43 -0.51 4.01 3.91 2zkyA1 GLY 72 HA3 -0.24 0.29 0.37 -0.51 4.01 3.92 2zkyA1 GLY 73 H -0.11 0.17 0.17 -0.55 8.43 8.11 2zkyA1 GLY 73 HA2 -0.05 0.09 0.72 -0.51 4.01 4.26 2zkyA1 GLY 73 HA3 -0.03 -0.00 0.35 -0.51 4.01 3.82 2zkyA1 PRO 74 HA -0.01 0.27 0.43 -0.51 4.44 4.62 2zkyA1 PRO 74 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 2zkyA1 PRO 74 HB3 0.05 0.12 0.16 -0.04 2.02 2.31 2zkyA1 PRO 74 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 2zkyA1 PRO 74 HG3 0.05 0.16 -0.13 -0.04 2.03 2.08 2zkyA1 PRO 74 HD2 0.02 0.01 0.22 -0.04 3.68 3.88 2zkyA1 PRO 74 HD3 0.05 0.05 0.01 -0.04 3.65 3.71 2zkyA1 LYS 75 H -0.01 -0.01 -0.35 -0.55 8.42 7.50 2zkyA1 LYS 75 HA -0.00 0.23 0.74 -0.75 4.32 4.53 2zkyA1 LYS 75 HB2 -0.00 -0.05 0.00 -0.04 1.87 1.78 2zkyA1 LYS 75 HB3 -0.00 0.00 0.12 -0.04 1.79 1.87 2zkyA1 LYS 75 HG2 0.01 -0.06 -0.05 -0.04 1.46 1.32 2zkyA1 LYS 75 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2zkyA1 LYS 75 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2zkyA1 LYS 75 HD3 0.01 0.12 -0.17 -0.04 1.68 1.59 2zkyA1 LYS 75 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 2zkyA1 LYS 75 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 2zkyA1 ASP 76 H -0.04 0.55 -0.34 -0.55 8.40 8.02 2zkyA1 ASP 76 HA -0.03 0.03 0.57 -0.75 4.63 4.45 2zkyA1 ASP 76 HB2 -0.08 0.19 -0.08 -0.04 2.71 2.70 2zkyA1 ASP 76 HB3 -0.06 -0.07 -0.04 -0.04 2.70 2.50 2zkyA1 GLU 77 H -0.03 0.08 0.13 -0.55 8.60 8.24 2zkyA1 GLU 77 HA -0.02 0.13 0.40 -0.75 4.29 4.05 2zkyA1 GLU 77 HB2 -0.01 -0.00 0.14 -0.04 2.09 2.17 2zkyA1 GLU 77 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 2zkyA1 GLU 77 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 2zkyA1 GLU 77 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 2zkyA1 GLU 78 H -0.04 -0.01 -0.12 -0.55 8.60 7.88 2zkyA1 GLU 78 HA -0.05 0.13 0.60 -0.75 4.29 4.22 2zkyA1 GLU 78 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.03 2zkyA1 GLU 78 HB3 -0.05 -0.03 0.16 -0.04 1.99 2.03 2zkyA1 GLU 78 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.24 2zkyA1 GLU 78 HG3 -0.08 0.15 -0.18 -0.04 2.34 2.19 2zkyA1 ARG 79 H -0.07 0.35 0.04 -0.55 8.46 8.23 2zkyA1 ARG 79 HA -0.23 0.22 0.55 -0.75 4.34 4.12 2zkyA1 ARG 79 HB2 -0.14 -0.08 -0.08 -0.04 1.90 1.55 2zkyA1 ARG 79 HB3 -0.12 0.02 -0.40 -0.04 1.80 1.26 2zkyA1 ARG 79 HG2 -0.06 0.13 -0.24 -0.04 1.67 1.45 2zkyA1 ARG 79 HG3 -0.08 -0.11 -0.49 -0.04 1.67 0.95 2zkyA1 ARG 79 HD2 -0.05 0.03 -0.11 -0.04 3.22 3.05 2zkyA1 ARG 79 HD3 -0.04 -0.04 -0.07 -0.04 3.22 3.03 2zkyA1 HIS 80 H -0.16 0.03 0.08 -0.55 8.41 7.81 2zkyA1 HIS 80 HA -0.11 0.04 0.59 -0.75 4.63 4.40 2zkyA1 HIS 80 HB2 -0.01 -0.09 0.02 -0.04 3.26 3.14 2zkyA1 HIS 80 HB3 -0.03 0.14 -0.12 -0.04 3.20 3.14 2zkyA1 HIS 80 HD2 -0.05 -0.03 -0.29 -0.04 6.97 6.55 2zkyA1 HIS 80 HE1 -0.03 0.13 0.07 -0.04 7.75 7.88 2zkyA1 VAL 81 H -0.20 0.09 0.21 -0.55 8.24 7.79 2zkyA1 VAL 81 HA -0.18 0.09 0.32 -0.75 4.13 3.60 2zkyA1 VAL 81 HB -0.60 0.01 0.04 -0.04 2.12 1.53 2zkyA1 VAL 81 HG13 -0.17 0.00 -0.20 -0.04 0.97 0.56 2zkyA1 VAL 81 HG23 -0.59 -0.01 0.02 -0.04 0.95 0.33 2zkyA1 GLY 82 H -0.01 0.51 -0.14 -0.55 8.43 8.24 2zkyA1 GLY 82 HA2 0.09 0.10 0.49 -0.51 4.01 4.18 2zkyA1 GLY 82 HA3 0.10 0.17 0.47 -0.51 4.01 4.24 2zkyA1 ASP 83 H 0.02 0.62 -0.65 -0.55 8.40 7.84 2zkyA1 ASP 83 HA 0.11 0.02 0.68 -0.75 4.63 4.68 2zkyA1 ASP 83 HB2 -0.06 0.22 0.12 -0.04 2.71 2.95 2zkyA1 ASP 83 HB3 -0.08 0.05 0.02 -0.04 2.70 2.64 2zkyA1 LEU 84 H 0.18 0.43 0.38 -0.55 8.37 8.81 2zkyA1 LEU 84 HA 0.11 0.16 0.92 -0.75 4.35 4.79 2zkyA1 LEU 84 HB2 0.17 0.23 0.02 -0.04 1.64 2.01 2zkyA1 LEU 84 HB3 0.28 -0.08 0.10 -0.04 1.64 1.90 2zkyA1 LEU 84 HG 0.06 0.02 -0.28 -0.04 1.64 1.41 2zkyA1 LEU 84 HD13 0.08 -0.02 -0.17 -0.04 0.93 0.77 2zkyA1 LEU 84 HD23 0.10 0.03 -0.16 -0.04 0.89 0.83 2zkyA1 GLY 85 H 0.17 0.03 -0.08 -0.55 8.43 8.01 2zkyA1 GLY 85 HA2 0.12 -0.07 0.39 -0.51 4.01 3.95 2zkyA1 GLY 85 HA3 0.09 0.06 0.59 -0.51 4.01 4.23 2zkyA1 ASN 86 H 0.06 0.16 0.29 -0.55 8.53 8.49 2zkyA1 ASN 86 HA 0.07 0.40 1.06 -0.75 4.76 5.53 2zkyA1 ASN 86 HB2 0.02 -0.02 0.06 -0.04 2.88 2.90 2zkyA1 ASN 86 HB3 0.01 0.02 0.08 -0.04 2.79 2.86 2zkyA1 ASN 86 HD21 0.06 0.48 0.10 -0.04 7.03 7.63 2zkyA1 ASN 86 HD22 0.04 -0.00 0.01 -0.04 7.74 7.75 2zkyA1 VAL 87 H 0.00 0.42 0.35 -0.55 8.24 8.47 2zkyA1 VAL 87 HA -0.12 0.18 0.80 -0.75 4.13 4.23 2zkyA1 VAL 87 HB -0.21 -0.05 -0.07 -0.04 2.12 1.74 2zkyA1 VAL 87 HG13 -0.79 0.01 -0.19 -0.04 0.97 -0.04 2zkyA1 VAL 87 HG23 -0.07 0.04 -0.15 -0.04 0.95 0.73 2zkyA1 THR 88 H -0.06 0.20 0.09 -0.55 8.28 7.97 2zkyA1 THR 88 HA -0.01 0.40 1.22 -0.75 4.39 5.25 2zkyA1 THR 88 HB -0.02 -0.02 0.11 -0.04 4.32 4.35 2zkyA1 THR 88 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.89 2zkyA1 ALA 89 H 0.05 0.77 0.24 -0.55 8.40 8.91 2zkyA1 ALA 89 HA 0.02 0.11 0.29 -0.75 4.34 4.02 2zkyA1 ALA 89 HB3 0.12 0.03 -0.27 -0.04 1.41 1.25 2zkyA1 ASP 90 H 0.01 0.62 0.24 -0.55 8.40 8.72 2zkyA1 ASP 90 HA 0.00 0.16 0.57 -0.75 4.63 4.60 2zkyA1 ASP 90 HB2 0.00 -0.11 0.25 -0.04 2.71 2.81 2zkyA1 ASP 90 HB3 -0.00 0.12 0.17 -0.04 2.70 2.95 2zkyA1 LYS 91 H 0.00 0.18 0.19 -0.55 8.42 8.23 2zkyA1 LYS 91 HA 0.01 0.13 0.48 -0.75 4.32 4.19 2zkyA1 LYS 91 HB2 0.00 0.05 0.11 -0.04 1.87 2.00 2zkyA1 LYS 91 HB3 0.00 0.03 0.15 -0.04 1.79 1.93 2zkyA1 LYS 91 HG2 0.00 -0.06 0.16 -0.04 1.46 1.52 2zkyA1 LYS 91 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 2zkyA1 LYS 91 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2zkyA1 LYS 91 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 2zkyA1 LYS 91 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 2zkyA1 LYS 91 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.98 2zkyA1 ASP 92 H 0.00 0.01 -0.29 -0.55 8.40 7.58 2zkyA1 ASP 92 HA 0.00 0.20 0.61 -0.75 4.63 4.69 2zkyA1 ASP 92 HB2 0.00 -0.05 0.06 -0.04 2.71 2.68 2zkyA1 ASP 92 HB3 0.00 0.05 0.15 -0.04 2.70 2.87 2zkyA1 ALA 93 H 0.01 0.35 -0.68 -0.55 8.40 7.53 2zkyA1 ALA 93 HA 0.03 0.34 0.22 -0.75 4.34 4.17 2zkyA1 ALA 93 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.35 2zkyA1 VAL 94 H 0.01 -0.04 -0.30 -0.55 8.24 7.36 2zkyA1 VAL 94 HA -0.01 0.37 1.16 -0.75 4.13 4.90 2zkyA1 VAL 94 HB -0.00 -0.12 -0.01 -0.04 2.12 1.95 2zkyA1 VAL 94 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.64 2zkyA1 VAL 94 HG23 -0.00 0.08 -0.18 -0.04 0.95 0.81 2zkyA1 ALA 95 H -0.02 0.74 0.31 -0.55 8.40 8.88 2zkyA1 ALA 95 HA -0.02 0.37 1.05 -0.75 4.34 4.99 2zkyA1 ALA 95 HB3 -0.04 -0.03 -0.19 -0.04 1.41 1.11 2zkyA1 ASP 96 H -0.02 0.25 0.19 -0.55 8.40 8.27 2zkyA1 ASP 96 HA -0.01 0.19 0.97 -0.75 4.63 5.03 2zkyA1 ASP 96 HB2 -0.01 -0.02 0.22 -0.04 2.71 2.86 2zkyA1 ASP 96 HB3 0.01 0.05 0.08 -0.04 2.70 2.80 2zkyA1 VAL 97 H -0.04 0.73 0.34 -0.55 8.24 8.73 2zkyA1 VAL 97 HA -0.10 0.09 0.79 -0.75 4.13 4.15 2zkyA1 VAL 97 HB -0.10 -0.06 -0.06 -0.04 2.12 1.85 2zkyA1 VAL 97 HG13 -0.19 0.03 -0.25 -0.04 0.97 0.52 2zkyA1 VAL 97 HG23 -0.34 0.01 -0.23 -0.04 0.95 0.35 2zkyA1 SER 98 H -0.02 0.24 0.13 -0.55 8.46 8.26 2zkyA1 SER 98 HA 0.12 0.18 0.82 -0.75 4.49 4.86 2zkyA1 SER 98 HB2 0.02 0.00 -0.13 -0.04 3.95 3.81 2zkyA1 SER 98 HB3 0.01 -0.03 0.17 -0.04 3.93 4.04 2zkyA1 ILE 99 H 0.10 0.78 0.38 -0.55 8.25 8.96 2zkyA1 ILE 99 HA 0.05 0.16 0.98 -0.75 4.18 4.62 2zkyA1 ILE 99 HB 0.10 -0.00 0.04 -0.04 1.89 1.99 2zkyA1 ILE 99 HG12 0.04 0.04 0.07 -0.04 1.49 1.60 2zkyA1 ILE 99 HG13 0.01 -0.14 -0.49 -0.04 1.21 0.55 2zkyA1 ILE 99 HG23 0.11 -0.00 -0.17 -0.04 0.93 0.82 2zkyA1 ILE 99 HD13 0.08 0.02 -0.06 -0.04 0.88 0.88 2zkyA1 GLU 100 H 0.06 0.31 0.20 -0.55 8.60 8.62 2zkyA1 GLU 100 HA 0.09 0.32 0.91 -0.75 4.29 4.86 2zkyA1 GLU 100 HB2 0.04 -0.02 -0.07 -0.04 2.09 2.00 2zkyA1 GLU 100 HB3 0.04 -0.03 0.11 -0.04 1.99 2.06 2zkyA1 GLU 100 HG2 0.05 0.00 -0.18 -0.04 2.34 2.17 2zkyA1 GLU 100 HG3 0.06 0.06 -0.09 -0.04 2.34 2.32 2zkyA1 ASP 101 H 0.09 0.63 0.31 -0.55 8.40 8.89 2zkyA1 ASP 101 HA 0.05 0.17 0.87 -0.75 4.63 4.97 2zkyA1 ASP 101 HB2 0.09 0.03 -0.11 -0.04 2.71 2.68 2zkyA1 ASP 101 HB3 0.10 0.03 0.05 -0.04 2.70 2.83 2zkyA1 SER 102 H 0.04 0.19 0.16 -0.55 8.46 8.30 2zkyA1 SER 102 HA 0.06 0.26 0.97 -0.75 4.49 5.02 2zkyA1 SER 102 HB2 0.04 0.07 0.09 -0.04 3.95 4.12 2zkyA1 SER 102 HB3 0.04 -0.05 -0.12 -0.04 3.93 3.76 2zkyA1 VAL 103 H 0.04 -0.08 0.06 -0.55 8.24 7.70 2zkyA1 VAL 103 HA 0.03 0.17 0.82 -0.75 4.13 4.40 2zkyA1 VAL 103 HB -0.03 -0.02 0.18 -0.04 2.12 2.21 2zkyA1 VAL 103 HG13 -0.20 0.00 -0.08 -0.04 0.97 0.66 2zkyA1 VAL 103 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.86 2zkyA1 ILE 104 H 0.03 -0.07 0.06 -0.55 8.25 7.72 2zkyA1 ILE 104 HA 0.04 0.14 0.40 -0.75 4.18 4.00 2zkyA1 ILE 104 HB 0.07 0.02 -0.03 -0.04 1.89 1.91 2zkyA1 ILE 104 HG12 0.09 -0.13 -0.03 -0.04 1.49 1.38 2zkyA1 ILE 104 HG13 0.11 0.03 -0.30 -0.04 1.21 1.00 2zkyA1 ILE 104 HG23 0.07 -0.01 -0.01 -0.04 0.93 0.93 2zkyA1 ILE 104 HD13 0.19 0.00 -0.18 -0.04 0.88 0.86 2zkyA1 SER 105 H 0.11 0.51 0.14 -0.55 8.46 8.67 2zkyA1 SER 105 HA 0.08 0.19 0.56 -0.75 4.49 4.56 2zkyA1 SER 105 HB2 0.12 0.16 -0.26 -0.04 3.95 3.93 2zkyA1 SER 105 HB3 0.11 -0.04 -0.19 -0.04 3.93 3.77 2zkyA1 LEU 106 H 0.04 0.28 -0.00 -0.55 8.37 8.14 2zkyA1 LEU 106 HA -0.05 0.04 0.73 -0.75 4.35 4.31 2zkyA1 LEU 106 HB2 0.02 0.08 -0.07 -0.04 1.64 1.64 2zkyA1 LEU 106 HB3 -0.02 -0.00 0.00 -0.04 1.64 1.58 2zkyA1 LEU 106 HG 0.06 0.02 -0.27 -0.04 1.64 1.41 2zkyA1 LEU 106 HD13 0.08 0.02 -0.43 -0.04 0.93 0.56 2zkyA1 LEU 106 HD23 -0.12 0.00 -0.32 -0.04 0.89 0.41 2zkyA1 SER 107 H 0.03 0.23 -0.34 -0.55 8.46 7.83 2zkyA1 SER 107 HA 0.00 0.11 0.40 -0.75 4.49 4.25 2zkyA1 SER 107 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 2zkyA1 SER 107 HB3 0.01 0.15 -0.20 -0.04 3.93 3.84 2zkyA1 GLY 108 H 0.01 0.12 0.12 -0.55 8.43 8.14 2zkyA1 GLY 108 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 2zkyA1 GLY 108 HA3 -0.00 0.14 0.59 -0.51 4.01 4.23 2zkyA1 ASP 109 H -0.05 0.17 0.16 -0.55 8.40 8.12 2zkyA1 ASP 109 HA 0.05 0.15 0.49 -0.75 4.63 4.58 2zkyA1 ASP 109 HB2 -0.13 0.00 0.11 -0.04 2.71 2.65 2zkyA1 ASP 109 HB3 -0.03 0.05 0.06 -0.04 2.70 2.74 2zkyA1 HIS 110 H 0.07 0.14 -0.27 -0.55 8.41 7.80 2zkyA1 HIS 110 HA 0.15 0.16 0.72 -0.75 4.63 4.92 2zkyA1 HIS 110 HB2 0.05 0.02 -0.00 -0.04 3.26 3.29 2zkyA1 HIS 110 HB3 0.08 -0.03 0.15 -0.04 3.20 3.35 2zkyA1 HIS 110 HD2 0.01 0.20 0.05 -0.04 6.97 7.18 2zkyA1 HIS 110 HE1 -0.08 -0.06 -0.07 -0.04 7.75 7.50 2zkyA1 CYS 111 H 0.14 0.19 -0.69 -0.55 8.50 7.60 2zkyA1 CYS 111 HA 0.04 0.12 0.15 -0.75 4.58 4.14 2zkyA1 CYS 111 HB2 0.03 0.09 -0.26 -0.04 2.97 2.79 2zkyA1 CYS 111 HB3 0.01 0.04 -0.05 -0.04 2.97 2.94 2zkyA1 ILE 112 H -0.07 0.33 0.26 -0.55 8.25 8.22 2zkyA1 ILE 112 HA -0.30 0.23 0.74 -0.75 4.18 4.10 2zkyA1 ILE 112 HB -0.19 -0.07 0.00 -0.04 1.89 1.60 2zkyA1 ILE 112 HG12 -0.14 0.20 -0.02 -0.04 1.49 1.49 2zkyA1 ILE 112 HG13 -0.33 -0.04 -0.36 -0.04 1.21 0.44 2zkyA1 ILE 112 HG23 0.06 0.04 -0.09 -0.04 0.93 0.90 2zkyA1 ILE 112 HD13 -0.37 -0.02 -0.20 -0.04 0.88 0.25 2zkyA1 ILE 113 H -0.13 0.01 -0.11 -0.55 8.25 7.47 2zkyA1 ILE 113 HA -0.19 0.04 0.39 -0.75 4.18 3.66 2zkyA1 ILE 113 HB -0.08 -0.01 0.02 -0.04 1.89 1.78 2zkyA1 ILE 113 HG12 -0.15 -0.01 -0.16 -0.04 1.49 1.14 2zkyA1 ILE 113 HG13 -0.14 -0.09 -0.03 -0.04 1.21 0.91 2zkyA1 ILE 113 HG23 -0.07 0.00 -0.12 -0.04 0.93 0.70 2zkyA1 ILE 113 HD13 -0.05 0.04 -0.00 -0.04 0.88 0.83 2zkyA1 GLY 114 H -0.12 0.82 0.40 -0.55 8.43 8.99 2zkyA1 GLY 114 HA2 -0.07 -0.03 0.41 -0.51 4.01 3.82 2zkyA1 GLY 114 HA3 -0.08 0.07 0.59 -0.51 4.01 4.08 2zkyA1 ARG 115 H -0.16 0.37 -0.18 -0.55 8.46 7.93 2zkyA1 ARG 115 HA -0.11 0.08 0.67 -0.75 4.34 4.23 2zkyA1 ARG 115 HB2 -0.27 0.04 -0.01 -0.04 1.90 1.62 2zkyA1 ARG 115 HB3 -0.26 0.24 0.05 -0.04 1.80 1.78 2zkyA1 ARG 115 HG2 -0.32 0.15 -0.03 -0.04 1.67 1.42 2zkyA1 ARG 115 HG3 -0.30 -0.01 -0.43 -0.04 1.67 0.88 2zkyA1 ARG 115 HD2 -0.90 -0.07 -0.02 -0.04 3.22 2.19 2zkyA1 ARG 115 HD3 -1.24 -0.06 -0.04 -0.04 3.22 1.84 2zkyA1 THR 116 H -0.05 0.46 -0.10 -0.55 8.28 8.04 2zkyA1 THR 116 HA -0.05 0.28 1.32 -0.75 4.39 5.19 2zkyA1 THR 116 HB 0.00 0.02 0.03 -0.04 4.32 4.34 2zkyA1 THR 116 HG23 -0.06 -0.03 -0.29 -0.04 1.22 0.80 2zkyA1 LEU 117 H -0.04 0.54 0.32 -0.55 8.37 8.65 2zkyA1 LEU 117 HA -0.07 0.23 0.82 -0.75 4.35 4.59 2zkyA1 LEU 117 HB2 0.02 -0.00 -0.04 -0.04 1.64 1.58 2zkyA1 LEU 117 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 2zkyA1 LEU 117 HG -0.23 0.00 -0.34 -0.04 1.64 1.03 2zkyA1 LEU 117 HD13 -0.65 0.05 -0.22 -0.04 0.93 0.07 2zkyA1 LEU 117 HD23 0.10 -0.02 -0.24 -0.04 0.89 0.69 2zkyA1 VAL 118 H -0.07 0.72 0.35 -0.55 8.24 8.70 2zkyA1 VAL 118 HA -0.11 0.26 1.11 -0.75 4.13 4.64 2zkyA1 VAL 118 HB -0.05 -0.04 0.00 -0.04 2.12 1.99 2zkyA1 VAL 118 HG13 -0.51 -0.01 -0.26 -0.04 0.97 0.15 2zkyA1 VAL 118 HG23 -0.37 0.01 -0.29 -0.04 0.95 0.25 2zkyA1 VAL 119 H -0.07 0.65 0.29 -0.55 8.24 8.56 2zkyA1 VAL 119 HA 0.20 0.27 0.92 -0.75 4.13 4.76 2zkyA1 VAL 119 HB 0.15 -0.04 -0.11 -0.04 2.12 2.08 2zkyA1 VAL 119 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.84 2zkyA1 VAL 119 HG23 0.02 0.04 -0.13 -0.04 0.95 0.83 2zkyA1 HIS 120 H 0.24 0.80 0.22 -0.55 8.41 9.13 2zkyA1 HIS 120 HA 0.07 0.10 0.97 -0.75 4.63 5.03 2zkyA1 HIS 120 HB2 0.14 -0.14 0.19 -0.04 3.26 3.41 2zkyA1 HIS 120 HB3 0.15 0.35 0.17 -0.04 3.20 3.82 2zkyA1 HIS 120 HD2 0.07 0.09 -0.38 -0.04 6.97 6.70 2zkyA1 HIS 120 HE1 0.34 -0.05 -0.16 -0.04 7.75 7.83 2zkyA1 GLU 121 H 0.23 0.47 0.21 -0.55 8.60 8.96 2zkyA1 GLU 121 HA 0.13 0.04 0.53 -0.75 4.29 4.25 2zkyA1 GLU 121 HB2 0.09 -0.05 0.07 -0.04 2.09 2.16 2zkyA1 GLU 121 HB3 0.13 -0.13 0.23 -0.04 1.99 2.18 2zkyA1 GLU 121 HG2 0.11 0.05 -0.27 -0.04 2.34 2.19 2zkyA1 GLU 121 HG3 0.08 0.01 0.01 -0.04 2.34 2.41 2zkyA1 LYS 122 H 0.17 0.46 0.05 -0.55 8.42 8.55 2zkyA1 LYS 122 HA 0.06 0.22 0.85 -0.75 4.32 4.70 2zkyA1 LYS 122 HB2 0.07 0.01 -0.16 -0.04 1.87 1.76 2zkyA1 LYS 122 HB3 0.04 -0.02 0.13 -0.04 1.79 1.90 2zkyA1 LYS 122 HG2 0.05 0.06 -0.07 -0.04 1.46 1.46 2zkyA1 LYS 122 HG3 0.08 -0.14 -0.14 -0.04 1.46 1.22 2zkyA1 LYS 122 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2zkyA1 LYS 122 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 2zkyA1 LYS 122 HE2 0.05 -0.17 -0.06 -0.04 2.99 2.77 2zkyA1 LYS 122 HE3 0.05 0.30 -0.09 -0.04 2.99 3.20 2zkyA1 ALA 123 H -0.00 0.06 0.13 -0.55 8.40 8.04 2zkyA1 ALA 123 HA 0.02 -0.01 0.15 -0.75 4.34 3.75 2zkyA1 ALA 123 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 2zkyA1 ASP 124 H 0.08 0.12 -0.03 -0.55 8.40 8.02 2zkyA1 ASP 124 HA 0.10 0.27 0.57 -0.75 4.63 4.81 2zkyA1 ASP 124 HB2 0.23 0.05 0.09 -0.04 2.71 3.04 2zkyA1 ASP 124 HB3 0.17 -0.01 0.04 -0.04 2.70 2.86 2zkyA1 ASP 125 H 0.06 0.72 0.19 -0.55 8.40 8.82 2zkyA1 ASP 125 HA 0.04 0.18 0.45 -0.75 4.63 4.56 2zkyA1 ASP 125 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 2zkyA1 ASP 125 HB3 0.03 0.15 0.04 -0.04 2.70 2.88 2zkyA1 LEU 126 H 0.14 0.17 -1.07 -0.55 8.37 7.07 2zkyA1 LEU 126 HA 0.13 0.09 -0.01 -0.75 4.35 3.81 2zkyA1 LEU 126 HB2 0.02 0.08 -0.17 -0.04 1.64 1.53 2zkyA1 LEU 126 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.59 2zkyA1 LEU 126 HG 0.05 0.12 -0.12 -0.04 1.64 1.66 2zkyA1 LEU 126 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2zkyA1 LEU 126 HD23 0.09 -0.03 0.02 -0.04 0.89 0.93 2zkyA1 GLY 127 H 0.17 -0.10 -0.73 -0.55 8.43 7.23 2zkyA1 GLY 127 HA2 0.13 -0.06 0.00 -0.51 4.01 3.58 2zkyA1 GLY 127 HA3 0.08 0.30 0.25 -0.51 4.01 4.12 2zkyA1 LYS 128 H 0.04 0.66 -0.06 -0.55 8.42 8.50 2zkyA1 LYS 128 HA 0.01 0.20 0.84 -0.75 4.32 4.61 2zkyA1 LYS 128 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 2zkyA1 LYS 128 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 2zkyA1 LYS 128 HG2 0.01 0.08 -0.26 -0.04 1.46 1.26 2zkyA1 LYS 128 HG3 0.00 -0.04 -0.07 -0.04 1.46 1.32 2zkyA1 LYS 128 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.56 2zkyA1 LYS 128 HD3 -0.00 0.15 -0.59 -0.04 1.68 1.19 2zkyA1 LYS 128 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 2zkyA1 LYS 128 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2zkyA1 GLY 129 H 0.02 0.00 -0.19 -0.55 8.43 7.72 2zkyA1 GLY 129 HA2 0.01 0.17 0.38 -0.51 4.01 4.06 2zkyA1 GLY 129 HA3 0.01 -0.07 0.27 -0.51 4.01 3.71 2zkyA1 GLY 130 H 0.00 0.14 -0.39 -0.55 8.43 7.64 2zkyA1 GLY 130 HA2 0.00 0.06 0.28 -0.51 4.01 3.85 2zkyA1 GLY 130 HA3 0.00 0.20 0.58 -0.51 4.01 4.28 2zkyA1 ASN 131 H -0.00 0.06 -0.44 -0.55 8.53 7.61 2zkyA1 ASN 131 HA -0.00 0.30 0.87 -0.75 4.76 5.18 2zkyA1 ASN 131 HB2 -0.00 -0.09 0.11 -0.04 2.88 2.85 2zkyA1 ASN 131 HB3 -0.00 0.14 -0.00 -0.04 2.79 2.89 2zkyA1 ASN 131 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.95 2zkyA1 ASN 131 HD22 0.00 0.13 -0.04 -0.04 7.74 7.79 2zkyA1 GLU 132 H -0.01 0.22 0.13 -0.55 8.60 8.41 2zkyA1 GLU 132 HA -0.01 0.15 0.37 -0.75 4.29 4.05 2zkyA1 GLU 132 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.12 2zkyA1 GLU 132 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 2zkyA1 GLU 132 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 2zkyA1 GLU 132 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.38 2zkyA1 GLU 133 H -0.01 0.14 -0.12 -0.55 8.60 8.06 2zkyA1 GLU 133 HA -0.04 0.12 0.31 -0.75 4.29 3.93 2zkyA1 GLU 133 HB2 -0.02 0.07 0.08 -0.04 2.09 2.18 2zkyA1 GLU 133 HB3 -0.02 0.03 -0.05 -0.04 1.99 1.90 2zkyA1 GLU 133 HG2 -0.02 0.08 -0.00 -0.04 2.34 2.36 2zkyA1 GLU 133 HG3 -0.05 -0.20 0.02 -0.04 2.34 2.07 2zkyA1 SER 134 H -0.02 0.39 -0.80 -0.55 8.46 7.48 2zkyA1 SER 134 HA -0.05 -0.10 0.48 -0.75 4.49 4.06 2zkyA1 SER 134 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.81 2zkyA1 SER 134 HB3 0.00 0.33 -0.01 -0.04 3.93 4.21 2zkyA1 THR 135 H -0.01 0.37 0.01 -0.55 8.28 8.10 2zkyA1 THR 135 HA 0.05 0.23 0.55 -0.75 4.39 4.46 2zkyA1 THR 135 HB -0.00 -0.03 0.21 -0.04 4.32 4.46 2zkyA1 THR 135 HG23 -0.00 0.04 0.05 -0.04 1.22 1.26 2zkyA1 LYS 136 H -0.06 -0.06 -0.88 -0.55 8.42 6.87 2zkyA1 LYS 136 HA 0.05 0.24 0.89 -0.75 4.32 4.75 2zkyA1 LYS 136 HB2 -0.03 0.04 -0.09 -0.04 1.87 1.74 2zkyA1 LYS 136 HB3 -0.09 -0.08 0.08 -0.04 1.79 1.67 2zkyA1 LYS 136 HG2 -0.10 0.00 -0.06 -0.04 1.46 1.27 2zkyA1 LYS 136 HG3 -0.02 0.07 0.01 -0.04 1.46 1.47 2zkyA1 LYS 136 HD2 -0.03 0.04 -0.04 -0.04 1.69 1.61 2zkyA1 LYS 136 HD3 -0.03 -0.03 -0.07 -0.04 1.68 1.51 2zkyA1 LYS 136 HE2 -0.06 -0.08 -0.03 -0.04 2.99 2.78 2zkyA1 LYS 136 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.83 2zkyA1 THR 137 H -0.20 0.45 0.22 -0.55 8.28 8.21 2zkyA1 THR 137 HA -0.68 0.32 1.03 -0.75 4.39 4.30 2zkyA1 THR 137 HB -0.21 0.04 0.12 -0.04 4.32 4.23 2zkyA1 THR 137 HG23 -0.19 0.02 -0.11 -0.04 1.22 0.90 2zkyA1 GLY 138 H -0.33 0.28 0.25 -0.55 8.43 8.08 2zkyA1 GLY 138 HA2 -0.07 -0.02 0.37 -0.51 4.01 3.78 2zkyA1 GLY 138 HA3 -0.23 0.08 0.43 -0.51 4.01 3.78 2zkyA1 ASN 139 H -0.11 0.12 -0.34 -0.55 8.53 7.64 2zkyA1 ASN 139 HA -0.03 -0.02 0.22 -0.75 4.76 4.18 2zkyA1 ASN 139 HB2 -0.00 0.16 -0.07 -0.04 2.88 2.93 2zkyA1 ASN 139 HB3 0.00 0.04 0.18 -0.04 2.79 2.98 2zkyA1 ASN 139 HD21 -0.01 -0.09 -0.20 -0.04 7.03 6.69 2zkyA1 ASN 139 HD22 -0.00 0.03 -0.24 -0.04 7.74 7.49 2zkyA1 ALA 140 H -0.06 0.23 -0.28 -0.55 8.40 7.74 2zkyA1 ALA 140 HA 0.06 0.31 0.22 -0.75 4.34 4.18 2zkyA1 ALA 140 HB3 -0.04 -0.00 0.01 -0.04 1.41 1.33 2zkyA1 GLY 141 H 0.05 -0.07 -0.55 -0.55 8.43 7.32 2zkyA1 GLY 141 HA2 0.08 0.00 0.25 -0.51 4.01 3.83 2zkyA1 GLY 141 HA3 0.11 0.02 0.43 -0.51 4.01 4.05 2zkyA1 SER 142 H 0.10 0.07 0.15 -0.55 8.46 8.24 2zkyA1 SER 142 HA 0.12 0.11 0.37 -0.75 4.49 4.34 2zkyA1 SER 142 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 2zkyA1 SER 142 HB3 0.06 -0.00 0.10 -0.04 3.93 4.04 2zkyA1 ARG 143 H 0.00 0.13 0.11 -0.55 8.46 8.15 2zkyA1 ARG 143 HA -0.28 0.24 0.74 -0.75 4.34 4.29 2zkyA1 ARG 143 HB2 -0.10 -0.10 0.08 -0.04 1.90 1.74 2zkyA1 ARG 143 HB3 -0.25 0.08 -0.05 -0.04 1.80 1.54 2zkyA1 ARG 143 HG2 -0.23 0.10 -0.18 -0.04 1.67 1.31 2zkyA1 ARG 143 HG3 0.01 -0.13 -0.04 -0.04 1.67 1.46 2zkyA1 ARG 143 HD2 -0.05 -0.11 -0.25 -0.04 3.22 2.77 2zkyA1 ARG 143 HD3 -0.23 0.09 -0.15 -0.04 3.22 2.90 2zkyA1 LEU 144 H -0.10 0.60 0.25 -0.55 8.37 8.57 2zkyA1 LEU 144 HA -0.04 0.03 0.63 -0.75 4.35 4.22 2zkyA1 LEU 144 HB2 -0.08 0.11 -0.09 -0.04 1.64 1.54 2zkyA1 LEU 144 HB3 -0.05 -0.08 -0.00 -0.04 1.64 1.47 2zkyA1 LEU 144 HG -0.01 0.04 -0.34 -0.04 1.64 1.29 2zkyA1 LEU 144 HD13 -0.10 0.02 -0.09 -0.04 0.93 0.73 2zkyA1 LEU 144 HD23 0.00 -0.04 -0.17 -0.04 0.89 0.65 2zkyA1 ALA 145 H -0.09 0.35 0.12 -0.55 8.40 8.23 2zkyA1 ALA 145 HA -0.05 0.20 0.40 -0.75 4.34 4.13 2zkyA1 ALA 145 HB3 -0.04 0.01 -0.39 -0.04 1.41 0.96 2zkyA1 CYS 146 H -0.04 0.67 0.39 -0.55 8.50 8.97 2zkyA1 CYS 146 HA -0.05 0.29 0.78 -0.75 4.58 4.85 2zkyA1 CYS 146 HB2 -0.08 0.04 0.07 -0.04 2.97 2.96 2zkyA1 CYS 146 HB3 -0.12 -0.03 -0.13 -0.04 2.97 2.65 2zkyA1 GLY 147 H -0.04 0.47 0.29 -0.55 8.43 8.61 2zkyA1 GLY 147 HA2 -0.02 0.02 0.55 -0.51 4.01 4.05 2zkyA1 GLY 147 HA3 -0.01 0.25 0.35 -0.51 4.01 4.09 2zkyA1 VAL 148 H -0.02 0.13 0.17 -0.55 8.24 7.97 2zkyA1 VAL 148 HA -0.04 0.25 0.67 -0.75 4.13 4.26 2zkyA1 VAL 148 HB -0.03 -0.06 0.10 -0.04 2.12 2.09 2zkyA1 VAL 148 HG13 -0.04 0.04 -0.14 -0.04 0.97 0.78 2zkyA1 VAL 148 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 2zkyA1 ILE 149 H -0.09 0.78 0.36 -0.55 8.25 8.76 2zkyA1 ILE 149 HA -0.06 0.17 0.64 -0.75 4.18 4.17 2zkyA1 ILE 149 HB -0.21 -0.02 0.25 -0.04 1.89 1.86 2zkyA1 ILE 149 HG12 -0.10 -0.04 -0.13 -0.04 1.49 1.18 2zkyA1 ILE 149 HG13 -0.10 0.09 0.09 -0.04 1.21 1.24 2zkyA1 ILE 149 HG23 -0.44 -0.01 -0.23 -0.04 0.93 0.20 2zkyA1 ILE 149 HD13 -0.26 0.02 -0.19 -0.04 0.88 0.41 2zkyA1 GLY 150 H -0.04 0.62 0.45 -0.55 8.43 8.91 2zkyA1 GLY 150 HA2 -0.06 0.12 1.05 -0.51 4.01 4.61 2zkyA1 GLY 150 HA3 -0.03 0.06 0.35 -0.51 4.01 3.88 2zkyA1 ILE 151 H -0.04 0.10 0.21 -0.55 8.25 7.97 2zkyA1 ILE 151 HA -0.03 0.19 0.64 -0.75 4.18 4.22 2zkyA1 ILE 151 HB -0.01 -0.06 0.14 -0.04 1.89 1.92 2zkyA1 ILE 151 HG12 -0.03 0.07 0.11 -0.04 1.49 1.60 2zkyA1 ILE 151 HG13 -0.03 -0.08 0.16 -0.04 1.21 1.21 2zkyA1 ILE 151 HG23 -0.00 0.03 0.02 -0.04 0.93 0.93 2zkyA1 ILE 151 HD13 -0.02 -0.00 0.05 -0.04 0.88 0.87 2zkyA1 ALA 152 H 0.00 0.62 0.21 -0.55 8.40 8.69 2zkyA1 ALA 152 HA 0.00 0.16 0.88 -0.75 4.34 4.62 2zkyA1 ALA 152 HB3 0.01 -0.00 -0.20 -0.04 1.41 1.18 2zkyA1 GLN 153 H 0.01 0.14 0.02 -0.55 8.47 8.09 2zkyA1 GLN 153 HA 0.02 0.19 0.43 -0.75 4.36 4.24 2zkyA1 GLN 153 HB2 0.01 0.02 0.04 -0.04 2.15 2.17 2zkyA1 GLN 153 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 2zkyA1 GLN 153 HG2 0.02 0.01 0.04 -0.04 2.40 2.44 2zkyA1 GLN 153 HG3 0.02 0.03 0.04 -0.04 2.39 2.43 2zkyA1 GLN 153 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 2zkyA1 GLN 153 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68