============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 15 1.000 -7.656 30.856 11.942 -99.200 -91.000 PHE 41 1.000 -1.760 34.480 12.922 -99.200 -91.000 TYR 50 0.840 -4.053 17.744 6.383 -99.200 -91.000 TYR 64 0.840 0.082 20.589 -0.034 -99.200 -91.000 PHE 71 1.000 -5.444 19.786 14.902 -99.200 -91.000 PHE 103 1.000 28.664 16.107 12.573 -99.200 -91.000 HIS 113 0.900 45.456 12.399 25.355 -99.200 -91.000 TYR 163 0.840 81.382 50.591 -20.611 -99.200 -91.000 TYR 175 0.840 70.298 49.384 -30.419 -99.200 -91.000 TYR 188 0.840 78.089 37.150 -21.399 -99.200 -91.000 HIS 192 0.900 74.599 35.714 -28.550 -99.200 -91.000 TYR 197 0.840 68.646 45.533 -19.769 -99.200 -91.000 HIS 210 0.900 64.900 38.734 -13.855 -99.200 -91.000 PHE 234 1.000 64.313 15.965 -57.288 -99.200 -91.000 PHE 241 1.000 67.575 18.914 -66.567 -99.200 -91.000 HIS 276 0.900 55.311 15.627 -66.858 -99.200 -91.000 PHE 280 1.000 64.811 15.199 -68.468 -99.200 -91.000 TYR 313 0.840 31.437 46.570 -85.129 -99.200 -91.000 PHE 332 1.000 52.557 45.095 -66.170 -99.200 -91.000 TYR 341 0.840 41.399 47.937 -68.585 -99.200 -91.000 PHE 342 1.000 38.410 45.010 -71.716 -99.200 -91.000 PHE 354 1.000 45.706 37.252 -63.721 -99.200 -91.000 PHE 360 1.000 58.174 40.426 -58.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqyA3 SER 1 HA 0.00 -0.10 0.17 -0.75 4.49 3.81 1oqyA3 SER 1 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 1oqyA3 SER 1 HB3 0.00 -0.01 0.17 -0.04 3.93 4.06 1oqyA3 ALA 2 H 0.00 0.01 0.07 -0.55 8.40 7.94 1oqyA3 ALA 2 HA 0.00 0.03 0.37 -0.75 4.34 3.98 1oqyA3 ALA 2 HB3 0.00 0.00 -0.12 -0.04 1.41 1.26 1oqyA3 VAL 3 H 0.00 0.29 0.03 -0.55 8.24 8.02 1oqyA3 VAL 3 HA 0.00 0.04 0.44 -0.75 4.13 3.87 1oqyA3 VAL 3 HB -0.00 0.30 -0.23 -0.04 2.12 2.15 1oqyA3 VAL 3 HG13 -0.00 -0.04 -0.28 -0.04 0.97 0.61 1oqyA3 VAL 3 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.78 1oqyA3 THR 4 H 0.00 0.16 0.09 -0.55 8.28 7.98 1oqyA3 THR 4 HA 0.01 -0.01 0.43 -0.75 4.39 4.06 1oqyA3 THR 4 HB 0.01 0.00 0.12 -0.04 4.32 4.40 1oqyA3 THR 4 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.01 1oqyA3 ILE 5 H 0.01 0.10 -0.15 -0.55 8.25 7.65 1oqyA3 ILE 5 HA -0.04 0.14 0.78 -0.75 4.18 4.31 1oqyA3 ILE 5 HB 0.00 0.20 0.25 -0.04 1.89 2.31 1oqyA3 ILE 5 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.40 1oqyA3 ILE 5 HG13 -0.05 -0.07 -0.06 -0.04 1.21 0.99 1oqyA3 ILE 5 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.64 1oqyA3 ILE 5 HD13 -0.02 0.12 -0.55 -0.04 0.88 0.39 1oqyA3 THR 6 H -0.05 0.16 0.08 -0.55 8.28 7.92 1oqyA3 THR 6 HA -0.04 0.18 0.66 -0.75 4.39 4.43 1oqyA3 THR 6 HB 0.01 -0.20 0.35 -0.04 4.32 4.44 1oqyA3 THR 6 HG23 0.05 0.02 0.02 -0.04 1.22 1.27 1oqyA3 LEU 7 H -0.22 0.51 0.22 -0.55 8.37 8.33 1oqyA3 LEU 7 HA -0.16 0.13 0.87 -0.75 4.35 4.43 1oqyA3 LEU 7 HB2 -0.14 -0.03 -0.10 -0.04 1.64 1.33 1oqyA3 LEU 7 HB3 -1.44 -0.04 0.02 -0.04 1.64 0.14 1oqyA3 LEU 7 HG 0.31 0.01 -0.10 -0.04 1.64 1.82 1oqyA3 LEU 7 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.67 1oqyA3 LEU 7 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1oqyA3 LYS 8 H -0.08 0.53 0.28 -0.55 8.42 8.60 1oqyA3 LYS 8 HA -0.18 0.12 0.84 -0.75 4.32 4.35 1oqyA3 LYS 8 HB2 0.20 -0.16 -0.33 -0.04 1.87 1.54 1oqyA3 LYS 8 HB3 0.20 -0.03 -0.51 -0.04 1.79 1.41 1oqyA3 LYS 8 HG2 -0.08 -0.00 -0.16 -0.04 1.46 1.18 1oqyA3 LYS 8 HG3 -0.06 0.01 -0.22 -0.04 1.46 1.15 1oqyA3 LYS 8 HD2 0.03 0.01 -0.40 -0.04 1.69 1.29 1oqyA3 LYS 8 HD3 -0.01 -0.08 -0.21 -0.04 1.68 1.34 1oqyA3 LYS 8 HE2 -0.04 -0.09 -0.35 -0.04 2.99 2.47 1oqyA3 LYS 8 HE3 -0.20 0.01 -0.16 -0.04 2.99 2.60 1oqyA3 THR 9 H 0.08 0.40 0.04 -0.55 8.28 8.24 1oqyA3 THR 9 HA 0.13 0.35 0.83 -0.75 4.39 4.94 1oqyA3 THR 9 HB 0.35 -0.05 0.06 -0.04 4.32 4.65 1oqyA3 THR 9 HG23 0.70 0.03 -0.08 -0.04 1.22 1.82 1oqyA3 LEU 10 H 0.03 0.53 0.20 -0.55 8.37 8.58 1oqyA3 LEU 10 HA 0.04 0.06 0.31 -0.75 4.35 4.00 1oqyA3 LEU 10 HB2 -0.01 0.08 0.21 -0.04 1.64 1.87 1oqyA3 LEU 10 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1oqyA3 LEU 10 HG 0.02 0.04 0.05 -0.04 1.64 1.71 1oqyA3 LEU 10 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1oqyA3 LEU 10 HD23 0.01 0.00 0.04 -0.04 0.89 0.91 1oqyA3 GLN 11 H 0.07 0.02 -0.61 -0.55 8.47 7.40 1oqyA3 GLN 11 HA 0.04 0.07 0.36 -0.75 4.36 4.07 1oqyA3 GLN 11 HB2 0.16 -0.05 -0.00 -0.04 2.15 2.21 1oqyA3 GLN 11 HB3 0.11 0.04 -0.01 -0.04 2.02 2.12 1oqyA3 GLN 11 HG2 0.10 0.03 -0.00 -0.04 2.40 2.49 1oqyA3 GLN 11 HG3 0.05 0.02 0.03 -0.04 2.39 2.45 1oqyA3 GLN 11 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 1oqyA3 GLN 11 HE22 -0.14 -0.03 0.01 -0.04 7.69 7.48 1oqyA3 GLN 12 H 0.06 0.65 -0.55 -0.55 8.47 8.09 1oqyA3 GLN 12 HA 0.00 -0.02 0.21 -0.75 4.36 3.79 1oqyA3 GLN 12 HB2 0.02 0.01 -0.49 -0.04 2.15 1.65 1oqyA3 GLN 12 HB3 0.02 0.04 0.38 -0.04 2.02 2.42 1oqyA3 GLN 12 HG2 -0.01 -0.03 0.08 -0.04 2.40 2.39 1oqyA3 GLN 12 HG3 -0.03 -0.05 0.10 -0.04 2.39 2.37 1oqyA3 GLN 12 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1oqyA3 GLN 12 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.61 1oqyA3 GLN 13 H 0.12 0.15 -0.09 -0.55 8.47 8.11 1oqyA3 GLN 13 HA 0.10 0.21 0.89 -0.75 4.36 4.80 1oqyA3 GLN 13 HB2 0.16 -0.02 -0.14 -0.04 2.15 2.11 1oqyA3 GLN 13 HB3 0.30 -0.04 0.12 -0.04 2.02 2.35 1oqyA3 GLN 13 HG2 0.11 0.06 0.03 -0.04 2.40 2.56 1oqyA3 GLN 13 HG3 0.07 0.01 -0.06 -0.04 2.39 2.38 1oqyA3 GLN 13 HE21 0.24 0.00 -0.21 -0.04 6.97 6.96 1oqyA3 GLN 13 HE22 -0.28 0.01 -0.08 -0.04 7.69 7.29 1oqyA3 THR 14 H 0.07 0.21 0.09 -0.55 8.28 8.09 1oqyA3 THR 14 HA -0.29 0.27 1.05 -0.75 4.39 4.66 1oqyA3 THR 14 HB -0.04 0.01 0.02 -0.04 4.32 4.26 1oqyA3 THR 14 HG23 -0.12 0.00 -0.11 -0.04 1.22 0.95 1oqyA3 PHE 15 H -0.72 0.58 0.33 -0.55 8.34 7.98 1oqyA3 PHE 15 HA 0.00 0.11 0.57 -0.75 4.62 4.55 1oqyA3 PHE 15 HB2 -0.01 -0.15 0.21 -0.04 3.15 3.16 1oqyA3 PHE 15 HB3 -0.01 0.12 -0.03 -0.04 3.06 3.10 1oqyA3 PHE 15 HD2 0.00 0.00 -0.46 -0.04 7.28 6.78 1oqyA3 PHE 15 HE2 0.05 0.03 -0.05 -0.04 7.38 7.37 1oqyA3 PHE 15 HZ 0.13 -0.04 -0.12 -0.04 7.32 7.26 1oqyA3 LYS 16 H 0.30 0.25 0.21 -0.55 8.42 8.63 1oqyA3 LYS 16 HA 0.01 0.31 1.01 -0.75 4.32 4.90 1oqyA3 LYS 16 HB2 0.07 -0.02 -0.00 -0.04 1.87 1.88 1oqyA3 LYS 16 HB3 0.04 -0.10 -0.06 -0.04 1.79 1.63 1oqyA3 LYS 16 HG2 0.02 -0.05 -0.15 -0.04 1.46 1.23 1oqyA3 LYS 16 HG3 0.00 0.20 0.05 -0.04 1.46 1.67 1oqyA3 LYS 16 HD2 0.05 -0.12 -0.34 -0.04 1.69 1.25 1oqyA3 LYS 16 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.53 1oqyA3 LYS 16 HE2 -0.00 0.19 -0.09 -0.04 2.99 3.04 1oqyA3 LYS 16 HE3 0.02 -0.02 -0.12 -0.04 2.99 2.83 1oqyA3 ILE 17 H 0.04 0.68 0.28 -0.55 8.25 8.70 1oqyA3 ILE 17 HA 0.08 0.24 0.91 -0.75 4.18 4.66 1oqyA3 ILE 17 HB 0.04 -0.08 0.28 -0.04 1.89 2.09 1oqyA3 ILE 17 HG12 0.05 0.08 -0.04 -0.04 1.49 1.54 1oqyA3 ILE 17 HG13 0.08 0.00 -0.07 -0.04 1.21 1.18 1oqyA3 ILE 17 HG23 0.07 0.02 -0.02 -0.04 0.93 0.97 1oqyA3 ILE 17 HD13 0.32 0.06 -0.30 -0.04 0.88 0.91 1oqyA3 ARG 18 H 0.04 0.27 -0.06 -0.55 8.46 8.15 1oqyA3 ARG 18 HA 0.01 0.26 0.51 -0.75 4.34 4.37 1oqyA3 ARG 18 HB2 0.02 -0.00 0.12 -0.04 1.90 2.00 1oqyA3 ARG 18 HB3 0.01 0.03 0.21 -0.04 1.80 2.01 1oqyA3 ARG 18 HG2 0.01 0.03 -0.50 -0.04 1.67 1.16 1oqyA3 ARG 18 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.58 1oqyA3 ARG 18 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1oqyA3 ARG 18 HD3 0.01 0.01 -0.11 -0.04 3.22 3.08 1oqyA3 MET 19 H 0.02 0.68 0.21 -0.55 8.47 8.83 1oqyA3 MET 19 HA 0.01 0.10 0.51 -0.75 4.52 4.39 1oqyA3 MET 19 HB2 0.02 -0.11 0.13 -0.04 2.15 2.15 1oqyA3 MET 19 HB3 0.02 -0.01 0.00 -0.04 2.03 2.01 1oqyA3 MET 19 HG2 0.01 0.06 -0.16 -0.04 2.63 2.50 1oqyA3 MET 19 HG3 0.01 0.02 0.00 -0.04 2.56 2.56 1oqyA3 MET 19 HE3 0.03 -0.02 0.03 -0.04 2.10 2.09 1oqyA3 GLU 20 H 0.01 0.05 0.13 -0.55 8.60 8.25 1oqyA3 GLU 20 HA 0.01 0.18 0.61 -0.75 4.29 4.33 1oqyA3 GLU 20 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 1oqyA3 GLU 20 HB3 0.01 -0.12 0.05 -0.04 1.99 1.88 1oqyA3 GLU 20 HG2 0.00 -0.05 -0.22 -0.04 2.34 2.04 1oqyA3 GLU 20 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 1oqyA3 PRO 21 HA 0.00 0.06 0.31 -0.51 4.44 4.30 1oqyA3 PRO 21 HB2 -0.00 0.05 0.14 -0.04 2.28 2.42 1oqyA3 PRO 21 HB3 -0.00 0.05 -0.08 -0.04 2.02 1.95 1oqyA3 PRO 21 HG2 -0.00 0.06 -0.03 -0.04 2.03 2.02 1oqyA3 PRO 21 HG3 0.00 0.24 -0.11 -0.04 2.03 2.11 1oqyA3 PRO 21 HD2 0.00 0.08 0.09 -0.04 3.68 3.80 1oqyA3 PRO 21 HD3 0.00 0.11 0.19 -0.04 3.65 3.91 1oqyA3 ASP 22 H 0.00 0.15 -0.80 -0.55 8.40 7.21 1oqyA3 ASP 22 HA -0.00 0.18 0.29 -0.75 4.63 4.34 1oqyA3 ASP 22 HB2 0.00 -0.07 -0.56 -0.04 2.71 2.03 1oqyA3 ASP 22 HB3 0.00 -0.05 0.08 -0.04 2.70 2.69 1oqyA3 GLU 23 H 0.01 0.20 0.10 -0.55 8.60 8.35 1oqyA3 GLU 23 HA 0.01 0.22 0.91 -0.75 4.29 4.68 1oqyA3 GLU 23 HB2 0.01 0.02 -0.02 -0.04 2.09 2.06 1oqyA3 GLU 23 HB3 0.01 0.02 0.13 -0.04 1.99 2.12 1oqyA3 GLU 23 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 1oqyA3 GLU 23 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 1oqyA3 THR 24 H 0.01 0.20 0.12 -0.55 8.28 8.07 1oqyA3 THR 24 HA 0.03 0.06 0.01 -0.75 4.39 3.73 1oqyA3 THR 24 HB 0.03 0.02 -0.06 -0.04 4.32 4.27 1oqyA3 THR 24 HG23 0.01 0.05 -0.00 -0.04 1.22 1.24 1oqyA3 VAL 25 H 0.06 0.94 0.16 -0.55 8.24 8.85 1oqyA3 VAL 25 HA 0.05 -0.00 0.44 -0.75 4.13 3.86 1oqyA3 VAL 25 HB 0.09 -0.21 0.09 -0.04 2.12 2.05 1oqyA3 VAL 25 HG13 0.02 0.03 0.05 -0.04 0.97 1.04 1oqyA3 VAL 25 HG23 0.16 -0.05 0.02 -0.04 0.95 1.04 1oqyA3 LYS 26 H 0.04 0.06 -0.69 -0.55 8.42 7.27 1oqyA3 LYS 26 HA 0.03 0.04 0.43 -0.75 4.32 4.07 1oqyA3 LYS 26 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 1oqyA3 LYS 26 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 1oqyA3 LYS 26 HG2 0.02 0.01 0.12 -0.04 1.46 1.58 1oqyA3 LYS 26 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 1oqyA3 LYS 26 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1oqyA3 LYS 26 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 1oqyA3 LYS 26 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 1oqyA3 LYS 26 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 1oqyA3 VAL 27 H 0.03 0.53 -0.30 -0.55 8.24 7.95 1oqyA3 VAL 27 HA 0.02 0.08 0.49 -0.75 4.13 3.96 1oqyA3 VAL 27 HB 0.02 0.09 0.06 -0.04 2.12 2.25 1oqyA3 VAL 27 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1oqyA3 VAL 27 HG23 0.02 -0.02 0.03 -0.04 0.95 0.93 1oqyA3 LEU 28 H 0.03 0.17 -0.17 -0.55 8.37 7.85 1oqyA3 LEU 28 HA 0.04 0.01 0.42 -0.75 4.35 4.06 1oqyA3 LEU 28 HB2 0.03 -0.04 0.15 -0.04 1.64 1.73 1oqyA3 LEU 28 HB3 0.03 0.15 0.30 -0.04 1.64 2.08 1oqyA3 LEU 28 HG 0.04 -0.04 0.05 -0.04 1.64 1.66 1oqyA3 LEU 28 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1oqyA3 LEU 28 HD23 0.03 0.04 -0.22 -0.04 0.89 0.69 1oqyA3 LYS 29 H 0.04 0.61 -0.28 -0.55 8.42 8.23 1oqyA3 LYS 29 HA 0.05 0.04 0.40 -0.75 4.32 4.05 1oqyA3 LYS 29 HB2 0.03 -0.03 0.09 -0.04 1.87 1.92 1oqyA3 LYS 29 HB3 0.03 0.25 0.20 -0.04 1.79 2.24 1oqyA3 LYS 29 HG2 0.03 -0.02 -0.13 -0.04 1.46 1.31 1oqyA3 LYS 29 HG3 0.04 0.01 0.07 -0.04 1.46 1.55 1oqyA3 LYS 29 HD2 0.02 0.08 0.07 -0.04 1.69 1.82 1oqyA3 LYS 29 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1oqyA3 LYS 29 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1oqyA3 LYS 29 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1oqyA3 GLU 30 H 0.03 0.35 -0.22 -0.55 8.60 8.22 1oqyA3 GLU 30 HA 0.04 0.05 0.45 -0.75 4.29 4.07 1oqyA3 GLU 30 HB2 0.02 0.13 0.24 -0.04 2.09 2.44 1oqyA3 GLU 30 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 1oqyA3 GLU 30 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1oqyA3 GLU 30 HG3 0.02 0.12 0.09 -0.04 2.34 2.53 1oqyA3 LYS 31 H 0.04 0.50 -0.25 -0.55 8.42 8.16 1oqyA3 LYS 31 HA 0.02 0.00 0.35 -0.75 4.32 3.94 1oqyA3 LYS 31 HB2 0.05 0.10 0.28 -0.04 1.87 2.26 1oqyA3 LYS 31 HB3 0.06 -0.04 0.00 -0.04 1.79 1.77 1oqyA3 LYS 31 HG2 0.03 0.04 -0.01 -0.04 1.46 1.48 1oqyA3 LYS 31 HG3 0.03 -0.09 -0.04 -0.04 1.46 1.32 1oqyA3 LYS 31 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.59 1oqyA3 LYS 31 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 1oqyA3 LYS 31 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 1oqyA3 LYS 31 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1oqyA3 ILE 32 H 0.08 0.43 -0.44 -0.55 8.25 7.77 1oqyA3 ILE 32 HA 0.14 -0.01 0.46 -0.75 4.18 4.02 1oqyA3 ILE 32 HB 0.15 0.26 0.18 -0.04 1.89 2.44 1oqyA3 ILE 32 HG12 0.23 -0.08 -0.02 -0.04 1.49 1.57 1oqyA3 ILE 32 HG13 0.13 0.16 0.07 -0.04 1.21 1.53 1oqyA3 ILE 32 HG23 0.40 -0.01 -0.07 -0.04 0.93 1.21 1oqyA3 ILE 32 HD13 0.10 -0.03 -0.05 -0.04 0.88 0.86 1oqyA3 GLU 33 H 0.08 0.33 -0.10 -0.55 8.60 8.37 1oqyA3 GLU 33 HA 0.10 0.21 0.50 -0.75 4.29 4.35 1oqyA3 GLU 33 HB2 0.06 0.04 0.19 -0.04 2.09 2.34 1oqyA3 GLU 33 HB3 0.03 -0.04 0.04 -0.04 1.99 1.99 1oqyA3 GLU 33 HG2 0.08 0.19 0.17 -0.04 2.34 2.74 1oqyA3 GLU 33 HG3 0.07 -0.04 0.04 -0.04 2.34 2.37 1oqyA3 ALA 34 H 0.00 0.65 -0.18 -0.55 8.40 8.33 1oqyA3 ALA 34 HA -0.04 0.01 0.46 -0.75 4.34 4.02 1oqyA3 ALA 34 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1oqyA3 GLU 35 H -0.06 0.38 -0.30 -0.55 8.60 8.07 1oqyA3 GLU 35 HA -0.14 -0.05 0.39 -0.75 4.29 3.74 1oqyA3 GLU 35 HB2 -0.04 0.00 0.15 -0.04 2.09 2.16 1oqyA3 GLU 35 HB3 -0.14 0.03 0.36 -0.04 1.99 2.21 1oqyA3 GLU 35 HG2 -0.57 -0.01 -0.15 -0.04 2.34 1.57 1oqyA3 GLU 35 HG3 -0.43 -0.10 -0.05 -0.04 2.34 1.73 1oqyA3 LYS 36 H -0.39 0.45 0.03 -0.55 8.42 7.96 1oqyA3 LYS 36 HA -0.44 0.06 0.57 -0.75 4.32 3.76 1oqyA3 LYS 36 HB2 -1.04 -0.05 0.04 -0.04 1.87 0.78 1oqyA3 LYS 36 HB3 -1.13 0.16 0.12 -0.04 1.79 0.90 1oqyA3 LYS 36 HG2 -1.48 -0.04 -0.09 -0.04 1.46 -0.19 1oqyA3 LYS 36 HG3 -0.48 -0.08 -0.32 -0.04 1.46 0.54 1oqyA3 LYS 36 HD2 -0.22 -0.07 -0.01 -0.04 1.69 1.35 1oqyA3 LYS 36 HD3 -0.34 0.07 0.14 -0.04 1.68 1.51 1oqyA3 LYS 36 HE2 -0.27 0.01 -0.01 -0.04 2.99 2.68 1oqyA3 LYS 36 HE3 -0.58 0.01 -0.03 -0.04 2.99 2.36 1oqyA3 GLY 37 H -0.20 0.23 -0.22 -0.55 8.43 7.69 1oqyA3 GLY 37 HA2 -0.07 0.06 0.33 -0.51 4.01 3.82 1oqyA3 GLY 37 HA3 -0.09 0.06 0.92 -0.51 4.01 4.39 1oqyA3 ARG 38 H -0.01 0.15 0.11 -0.55 8.46 8.15 1oqyA3 ARG 38 HA 0.06 0.26 0.80 -0.75 4.34 4.72 1oqyA3 ARG 38 HB2 0.01 0.01 0.00 -0.04 1.90 1.88 1oqyA3 ARG 38 HB3 0.01 -0.00 0.09 -0.04 1.80 1.86 1oqyA3 ARG 38 HG2 0.03 -0.03 0.07 -0.04 1.67 1.70 1oqyA3 ARG 38 HG3 0.04 0.10 0.03 -0.04 1.67 1.79 1oqyA3 ARG 38 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1oqyA3 ARG 38 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1oqyA3 ASP 39 H 0.02 0.17 -0.32 -0.55 8.40 7.73 1oqyA3 ASP 39 HA 0.03 0.12 0.52 -0.75 4.63 4.54 1oqyA3 ASP 39 HB2 0.02 0.01 0.03 -0.04 2.71 2.74 1oqyA3 ASP 39 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 1oqyA3 ALA 40 H 0.19 0.06 -0.15 -0.55 8.40 7.95 1oqyA3 ALA 40 HA 0.08 0.15 0.52 -0.75 4.34 4.33 1oqyA3 ALA 40 HB3 0.14 0.02 -0.04 -0.04 1.41 1.48 1oqyA3 PHE 41 H 0.25 0.02 -0.21 -0.55 8.34 7.85 1oqyA3 PHE 41 HA 0.02 0.22 0.88 -0.75 4.62 4.98 1oqyA3 PHE 41 HB2 -0.01 0.05 0.12 -0.04 3.15 3.27 1oqyA3 PHE 41 HB3 0.01 0.03 0.09 -0.04 3.06 3.15 1oqyA3 PHE 41 HD2 0.03 -0.13 -0.38 -0.04 7.28 6.76 1oqyA3 PHE 41 HE2 0.11 -0.03 -0.09 -0.04 7.38 7.34 1oqyA3 PHE 41 HZ 0.11 -0.07 -0.03 -0.04 7.32 7.29 1oqyA3 PRO 42 HA 0.04 0.14 0.41 -0.51 4.44 4.53 1oqyA3 PRO 42 HB2 0.00 -0.26 0.06 -0.04 2.28 2.05 1oqyA3 PRO 42 HB3 0.01 0.08 -0.04 -0.04 2.02 2.03 1oqyA3 PRO 42 HG2 -0.04 0.08 -0.42 -0.04 2.03 1.61 1oqyA3 PRO 42 HG3 -0.02 0.02 -0.31 -0.04 2.03 1.69 1oqyA3 PRO 42 HD2 -0.12 0.11 -0.11 -0.04 3.68 3.51 1oqyA3 PRO 42 HD3 -0.03 0.17 -0.56 -0.04 3.65 3.19 1oqyA3 VAL 43 H 0.01 0.00 0.13 -0.55 8.24 7.84 1oqyA3 VAL 43 HA 0.02 0.29 0.85 -0.75 4.13 4.54 1oqyA3 VAL 43 HB 0.02 0.02 0.01 -0.04 2.12 2.13 1oqyA3 VAL 43 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 1oqyA3 VAL 43 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 1oqyA3 ALA 44 H 0.00 -0.01 0.13 -0.55 8.40 7.98 1oqyA3 ALA 44 HA 0.00 0.08 0.34 -0.75 4.34 4.01 1oqyA3 ALA 44 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 1oqyA3 GLY 45 H -0.02 0.10 -0.53 -0.55 8.43 7.44 1oqyA3 GLY 45 HA2 -0.02 0.19 0.64 -0.51 4.01 4.32 1oqyA3 GLY 45 HA3 -0.04 -0.16 0.24 -0.51 4.01 3.54 1oqyA3 GLN 46 H -0.01 0.56 -0.57 -0.55 8.47 7.91 1oqyA3 GLN 46 HA -0.02 0.44 0.70 -0.75 4.36 4.73 1oqyA3 GLN 46 HB2 0.01 -0.03 0.18 -0.04 2.15 2.27 1oqyA3 GLN 46 HB3 0.01 -0.01 0.25 -0.04 2.02 2.22 1oqyA3 GLN 46 HG2 0.03 -0.11 0.05 -0.04 2.40 2.33 1oqyA3 GLN 46 HG3 0.02 -0.07 -0.15 -0.04 2.39 2.15 1oqyA3 GLN 46 HE21 0.02 0.14 0.04 -0.04 6.97 7.14 1oqyA3 GLN 46 HE22 0.11 -0.04 -0.05 -0.04 7.69 7.67 1oqyA3 LYS 47 H -0.02 0.36 0.15 -0.55 8.42 8.35 1oqyA3 LYS 47 HA -0.02 0.25 0.82 -0.75 4.32 4.62 1oqyA3 LYS 47 HB2 -0.02 -0.03 0.17 -0.04 1.87 1.95 1oqyA3 LYS 47 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 1oqyA3 LYS 47 HG2 -0.02 0.09 -0.60 -0.04 1.46 0.89 1oqyA3 LYS 47 HG3 -0.02 0.11 -0.24 -0.04 1.46 1.27 1oqyA3 LYS 47 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 1oqyA3 LYS 47 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1oqyA3 LYS 47 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.86 1oqyA3 LYS 47 HE3 -0.01 0.06 -0.09 -0.04 2.99 2.91 1oqyA3 LEU 48 H -0.04 0.50 0.03 -0.55 8.37 8.32 1oqyA3 LEU 48 HA -0.01 0.06 0.44 -0.75 4.35 4.08 1oqyA3 LEU 48 HB2 -0.08 0.23 0.22 -0.04 1.64 1.97 1oqyA3 LEU 48 HB3 -0.08 -0.05 0.11 -0.04 1.64 1.58 1oqyA3 LEU 48 HG 0.00 0.02 -0.02 -0.04 1.64 1.60 1oqyA3 LEU 48 HD13 0.00 0.02 -0.12 -0.04 0.93 0.79 1oqyA3 LEU 48 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.78 1oqyA3 ILE 49 H -0.00 0.49 -0.08 -0.55 8.25 8.10 1oqyA3 ILE 49 HA -0.03 0.08 0.22 -0.75 4.18 3.70 1oqyA3 ILE 49 HB 0.01 -0.01 0.15 -0.04 1.89 2.00 1oqyA3 ILE 49 HG12 -0.01 0.13 0.12 -0.04 1.49 1.69 1oqyA3 ILE 49 HG13 0.00 0.03 0.09 -0.04 1.21 1.29 1oqyA3 ILE 49 HG23 -0.03 -0.03 -0.16 -0.04 0.93 0.67 1oqyA3 ILE 49 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.60 1oqyA3 TYR 50 H 0.00 0.26 0.27 -0.55 8.29 8.27 1oqyA3 TYR 50 HA -0.16 0.22 0.93 -0.75 4.56 4.79 1oqyA3 TYR 50 HB2 -0.11 -0.02 -0.11 -0.04 3.06 2.77 1oqyA3 TYR 50 HB3 -0.13 0.03 0.05 -0.04 2.98 2.90 1oqyA3 TYR 50 HD2 -0.09 0.04 -0.07 -0.04 7.15 6.99 1oqyA3 TYR 50 HE2 -0.04 0.14 -0.14 -0.04 6.85 6.77 1oqyA3 ALA 51 H -0.12 0.07 0.06 -0.55 8.40 7.86 1oqyA3 ALA 51 HA -0.32 0.17 0.56 -0.75 4.34 4.01 1oqyA3 ALA 51 HB3 -0.37 0.04 0.04 -0.04 1.41 1.09 1oqyA3 GLY 52 H -0.11 0.15 -0.08 -0.55 8.43 7.85 1oqyA3 GLY 52 HA2 -0.05 0.03 0.36 -0.51 4.01 3.84 1oqyA3 GLY 52 HA3 -0.06 0.19 0.65 -0.51 4.01 4.28 1oqyA3 LYS 53 H -0.06 0.34 -0.53 -0.55 8.42 7.62 1oqyA3 LYS 53 HA -0.02 0.14 0.66 -0.75 4.32 4.35 1oqyA3 LYS 53 HB2 -0.01 0.04 0.01 -0.04 1.87 1.87 1oqyA3 LYS 53 HB3 -0.02 -0.01 -0.02 -0.04 1.79 1.70 1oqyA3 LYS 53 HG2 -0.01 0.06 -0.04 -0.04 1.46 1.42 1oqyA3 LYS 53 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 1oqyA3 LYS 53 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 1oqyA3 LYS 53 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 1oqyA3 LYS 53 HE2 0.01 -0.08 -0.25 -0.04 2.99 2.62 1oqyA3 LYS 53 HE3 -0.01 0.25 -0.25 -0.04 2.99 2.93 1oqyA3 ILE 54 H -0.03 0.15 0.06 -0.55 8.25 7.88 1oqyA3 ILE 54 HA -0.05 0.06 0.05 -0.75 4.18 3.49 1oqyA3 ILE 54 HB -0.03 -0.17 -0.25 -0.04 1.89 1.39 1oqyA3 ILE 54 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 1oqyA3 ILE 54 HG13 -0.03 -0.05 0.05 -0.04 1.21 1.14 1oqyA3 ILE 54 HG23 -0.02 0.02 -0.05 -0.04 0.93 0.84 1oqyA3 ILE 54 HD13 -0.03 0.04 -0.40 -0.04 0.88 0.44 1oqyA3 LEU 55 H -0.12 0.72 0.11 -0.55 8.37 8.53 1oqyA3 LEU 55 HA -0.46 0.02 0.49 -0.75 4.35 3.65 1oqyA3 LEU 55 HB2 -0.25 -0.05 0.23 -0.04 1.64 1.53 1oqyA3 LEU 55 HB3 -0.80 -0.03 0.08 -0.04 1.64 0.85 1oqyA3 LEU 55 HG -0.16 0.15 0.18 -0.04 1.64 1.78 1oqyA3 LEU 55 HD13 -0.15 -0.02 -0.03 -0.04 0.93 0.69 1oqyA3 LEU 55 HD23 -0.70 -0.01 -0.04 -0.04 0.89 0.11 1oqyA3 SER 56 H -0.10 0.08 0.15 -0.55 8.46 8.05 1oqyA3 SER 56 HA -0.01 0.19 0.44 -0.75 4.49 4.36 1oqyA3 SER 56 HB2 0.06 0.14 0.12 -0.04 3.95 4.23 1oqyA3 SER 56 HB3 0.14 -0.09 0.07 -0.04 3.93 4.01 1oqyA3 ASP 57 H 0.04 0.21 0.11 -0.55 8.40 8.21 1oqyA3 ASP 57 HA 0.05 0.16 0.70 -0.75 4.63 4.78 1oqyA3 ASP 57 HB2 0.03 -0.05 0.03 -0.04 2.71 2.68 1oqyA3 ASP 57 HB3 0.02 0.14 -0.09 -0.04 2.70 2.72 1oqyA3 ASP 58 H 0.08 0.10 -0.10 -0.55 8.40 7.94 1oqyA3 ASP 58 HA 0.04 0.19 0.83 -0.75 4.63 4.94 1oqyA3 ASP 58 HB2 0.05 -0.00 0.04 -0.04 2.71 2.76 1oqyA3 ASP 58 HB3 0.03 0.07 0.13 -0.04 2.70 2.89 1oqyA3 VAL 59 H 0.12 0.03 -0.16 -0.55 8.24 7.68 1oqyA3 VAL 59 HA 0.01 0.31 0.87 -0.75 4.13 4.56 1oqyA3 VAL 59 HB 0.26 -0.05 -0.06 -0.04 2.12 2.22 1oqyA3 VAL 59 HG13 -0.25 0.06 -0.04 -0.04 0.97 0.70 1oqyA3 VAL 59 HG23 0.11 0.01 -0.22 -0.04 0.95 0.81 1oqyA3 PRO 60 HA 0.02 -0.03 0.04 -0.51 4.44 3.96 1oqyA3 PRO 60 HB2 -0.01 0.17 -0.22 -0.04 2.28 2.18 1oqyA3 PRO 60 HB3 -0.00 -0.00 -0.19 -0.04 2.02 1.79 1oqyA3 PRO 60 HG2 -0.04 0.07 0.03 -0.04 2.03 2.04 1oqyA3 PRO 60 HG3 -0.02 0.08 0.02 -0.04 2.03 2.06 1oqyA3 PRO 60 HD2 -0.05 0.11 0.19 -0.04 3.68 3.88 1oqyA3 PRO 60 HD3 -0.01 0.18 0.14 -0.04 3.65 3.92 1oqyA3 ILE 61 H 0.03 0.78 0.23 -0.55 8.25 8.75 1oqyA3 ILE 61 HA 0.09 -0.04 0.35 -0.75 4.18 3.83 1oqyA3 ILE 61 HB 0.03 0.04 0.17 -0.04 1.89 2.09 1oqyA3 ILE 61 HG12 0.00 0.10 -0.01 -0.04 1.49 1.54 1oqyA3 ILE 61 HG13 0.00 -0.04 0.02 -0.04 1.21 1.15 1oqyA3 ILE 61 HG23 0.01 0.00 0.03 -0.04 0.93 0.94 1oqyA3 ILE 61 HD13 0.01 -0.01 0.07 -0.04 0.88 0.91 1oqyA3 ARG 62 H 0.03 0.09 0.14 -0.55 8.46 8.17 1oqyA3 ARG 62 HA -0.01 -0.04 0.34 -0.75 4.34 3.88 1oqyA3 ARG 62 HB2 -0.00 -0.13 -0.49 -0.04 1.90 1.24 1oqyA3 ARG 62 HB3 -0.01 0.27 0.10 -0.04 1.80 2.12 1oqyA3 ARG 62 HG2 -0.01 0.11 0.03 -0.04 1.67 1.76 1oqyA3 ARG 62 HG3 -0.01 -0.04 0.17 -0.04 1.67 1.75 1oqyA3 ARG 62 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 1oqyA3 ARG 62 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.04 1oqyA3 ASP 63 H 0.00 0.09 -0.54 -0.55 8.40 7.40 1oqyA3 ASP 63 HA -0.10 0.18 0.60 -0.75 4.63 4.56 1oqyA3 ASP 63 HB2 -0.12 0.19 0.01 -0.04 2.71 2.75 1oqyA3 ASP 63 HB3 -0.35 -0.10 -0.04 -0.04 2.70 2.18 1oqyA3 TYR 64 H 0.09 -0.07 -0.09 -0.55 8.29 7.67 1oqyA3 TYR 64 HA 0.04 0.22 0.57 -0.75 4.56 4.64 1oqyA3 TYR 64 HB2 -0.02 -0.12 -0.01 -0.04 3.06 2.87 1oqyA3 TYR 64 HB3 0.13 0.07 0.02 -0.04 2.98 3.15 1oqyA3 TYR 64 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 1oqyA3 TYR 64 HE2 0.01 0.03 -0.08 -0.04 6.85 6.78 1oqyA3 ARG 65 H 0.04 0.01 -0.65 -0.55 8.46 7.31 1oqyA3 ARG 65 HA 0.03 0.08 0.22 -0.75 4.34 3.91 1oqyA3 ARG 65 HB2 0.07 -0.02 -0.62 -0.04 1.90 1.28 1oqyA3 ARG 65 HB3 0.14 0.09 0.25 -0.04 1.80 2.24 1oqyA3 ARG 65 HG2 0.06 -0.02 0.06 -0.04 1.67 1.73 1oqyA3 ARG 65 HG3 0.03 0.01 0.02 -0.04 1.67 1.69 1oqyA3 ARG 65 HD2 0.03 0.02 -0.08 -0.04 3.22 3.15 1oqyA3 ARG 65 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 1oqyA3 ILE 66 H -0.07 -0.16 -0.13 -0.55 8.25 7.34 1oqyA3 ILE 66 HA -1.11 0.13 0.26 -0.75 4.18 2.71 1oqyA3 ILE 66 HB -0.19 -0.04 -0.01 -0.04 1.89 1.61 1oqyA3 ILE 66 HG12 -0.74 0.11 -0.06 -0.04 1.49 0.75 1oqyA3 ILE 66 HG13 -0.15 -0.19 -0.05 -0.04 1.21 0.77 1oqyA3 ILE 66 HG23 -0.45 0.02 -0.07 -0.04 0.93 0.39 1oqyA3 ILE 66 HD13 -0.14 0.01 -0.01 -0.04 0.88 0.70 1oqyA3 ASP 67 H -0.27 0.19 0.08 -0.55 8.40 7.86 1oqyA3 ASP 67 HA -0.01 0.18 0.85 -0.75 4.63 4.90 1oqyA3 ASP 67 HB2 0.18 0.05 0.03 -0.04 2.71 2.93 1oqyA3 ASP 67 HB3 0.07 -0.14 0.03 -0.04 2.70 2.62 1oqyA3 GLU 68 H -0.01 0.23 0.13 -0.55 8.60 8.40 1oqyA3 GLU 68 HA -0.01 0.02 0.41 -0.75 4.29 3.95 1oqyA3 GLU 68 HB2 -0.00 0.09 0.16 -0.04 2.09 2.30 1oqyA3 GLU 68 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 1oqyA3 GLU 68 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1oqyA3 GLU 68 HG3 0.02 0.03 -0.15 -0.04 2.34 2.20 1oqyA3 LYS 69 H 0.03 -0.03 -0.41 -0.55 8.42 7.45 1oqyA3 LYS 69 HA 0.05 0.06 0.39 -0.75 4.32 4.06 1oqyA3 LYS 69 HB2 0.04 -0.03 0.00 -0.04 1.87 1.84 1oqyA3 LYS 69 HB3 0.04 0.02 0.05 -0.04 1.79 1.86 1oqyA3 LYS 69 HG2 0.03 0.03 0.02 -0.04 1.46 1.49 1oqyA3 LYS 69 HG3 0.03 -0.08 -0.01 -0.04 1.46 1.35 1oqyA3 LYS 69 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1oqyA3 LYS 69 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 1oqyA3 LYS 69 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1oqyA3 LYS 69 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1oqyA3 ASN 70 H 0.06 0.46 -0.36 -0.55 8.53 8.15 1oqyA3 ASN 70 HA 0.12 0.14 0.82 -0.75 4.76 5.08 1oqyA3 ASN 70 HB2 0.15 -0.03 0.13 -0.04 2.88 3.10 1oqyA3 ASN 70 HB3 0.06 0.04 0.08 -0.04 2.79 2.93 1oqyA3 ASN 70 HD21 0.09 -0.00 0.00 -0.04 7.03 7.08 1oqyA3 ASN 70 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1oqyA3 PHE 71 H -0.49 0.17 0.17 -0.55 8.34 7.64 1oqyA3 PHE 71 HA -0.02 0.17 0.85 -0.75 4.62 4.87 1oqyA3 PHE 71 HB2 -0.04 -0.04 -0.15 -0.04 3.15 2.88 1oqyA3 PHE 71 HB3 -0.02 0.08 -0.20 -0.04 3.06 2.88 1oqyA3 PHE 71 HD2 -0.00 0.01 -0.19 -0.04 7.28 7.06 1oqyA3 PHE 71 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 1oqyA3 PHE 71 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 1oqyA3 VAL 72 H 0.04 0.33 0.08 -0.55 8.24 8.14 1oqyA3 VAL 72 HA 0.02 0.31 0.93 -0.75 4.13 4.64 1oqyA3 VAL 72 HB -0.03 -0.02 0.32 -0.04 2.12 2.34 1oqyA3 VAL 72 HG13 -0.00 -0.03 -0.51 -0.04 0.97 0.38 1oqyA3 VAL 72 HG23 -0.09 0.03 -0.06 -0.04 0.95 0.79 1oqyA3 VAL 73 H 0.04 0.35 0.19 -0.55 8.24 8.26 1oqyA3 VAL 73 HA 0.12 0.12 0.34 -0.75 4.13 3.95 1oqyA3 VAL 73 HB 0.06 -0.05 0.19 -0.04 2.12 2.28 1oqyA3 VAL 73 HG13 0.07 -0.02 -0.03 -0.04 0.97 0.95 1oqyA3 VAL 73 HG23 0.31 0.01 -0.07 -0.04 0.95 1.16 1oqyA3 VAL 74 H 0.04 0.78 0.47 -0.55 8.24 8.98 1oqyA3 VAL 74 HA 0.01 -0.04 0.65 -0.75 4.13 3.99 1oqyA3 VAL 74 HB 0.04 -0.06 0.09 -0.04 2.12 2.15 1oqyA3 VAL 74 HG13 0.14 -0.01 -0.07 -0.04 0.97 0.99 1oqyA3 VAL 74 HG23 0.05 -0.03 -0.18 -0.04 0.95 0.76 1oqyA3 MET 75 H -0.01 0.30 0.32 -0.55 8.47 8.52 1oqyA3 MET 75 HA -0.06 0.05 0.90 -0.75 4.52 4.66 1oqyA3 MET 75 HB2 -0.02 0.06 0.29 -0.04 2.15 2.44 1oqyA3 MET 75 HB3 -0.04 0.10 0.10 -0.04 2.03 2.15 1oqyA3 MET 75 HG2 -0.04 -0.04 0.14 -0.04 2.63 2.65 1oqyA3 MET 75 HG3 -0.02 0.06 0.05 -0.04 2.56 2.61 1oqyA3 MET 75 HE3 -0.04 -0.03 0.02 -0.04 2.10 2.00 1oqyA3 VAL 76 H -0.15 0.06 0.09 -0.55 8.24 7.68 1oqyA3 VAL 76 HA -0.13 0.20 0.49 -0.75 4.13 3.93 1oqyA3 VAL 76 HB -0.55 0.05 0.24 -0.04 2.12 1.82 1oqyA3 VAL 76 HG13 -0.28 0.04 -0.20 -0.04 0.97 0.49 1oqyA3 VAL 76 HG23 -0.82 -0.02 0.02 -0.04 0.95 0.09 1oqyA3 THR 77 H -0.07 0.24 0.07 -0.55 8.28 7.97 1oqyA3 THR 77 HA -0.06 0.29 0.84 -0.75 4.39 4.71 1oqyA3 THR 77 HB -0.05 0.05 -0.01 -0.04 4.32 4.26 1oqyA3 THR 77 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1oqyA3 LYS 78 H -0.02 0.21 0.00 -0.55 8.42 8.05 1oqyA3 LYS 78 HA -0.01 0.12 0.76 -0.75 4.32 4.43 1oqyA3 LYS 78 HB2 -0.01 0.03 0.06 -0.04 1.87 1.91 1oqyA3 LYS 78 HB3 -0.01 0.02 0.21 -0.04 1.79 1.97 1oqyA3 LYS 78 HG2 -0.01 0.01 -0.17 -0.04 1.46 1.25 1oqyA3 LYS 78 HG3 -0.00 0.07 -0.09 -0.04 1.46 1.39 1oqyA3 LYS 78 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1oqyA3 LYS 78 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 1oqyA3 LYS 78 HE2 0.00 0.00 -0.00 -0.04 2.99 2.96 1oqyA3 LYS 78 HE3 0.00 0.03 -0.03 -0.04 2.99 2.96 1oqyA3 THR 79 H -0.02 0.18 -0.38 -0.55 8.28 7.52 1oqyA3 THR 79 HA -0.01 0.20 0.78 -0.75 4.39 4.60 1oqyA3 THR 79 HB -0.01 0.04 0.12 -0.04 4.32 4.43 1oqyA3 THR 79 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.01 1oqyA3 LYS 80 H -0.01 0.26 -0.34 -0.55 8.42 7.78 1oqyA3 LYS 80 HA -0.00 0.20 0.77 -0.75 4.32 4.54 1oqyA3 LYS 80 HB2 -0.00 -0.11 -0.10 -0.04 1.87 1.61 1oqyA3 LYS 80 HB3 -0.00 0.02 0.04 -0.04 1.79 1.80 1oqyA3 LYS 80 HG2 -0.00 0.07 0.04 -0.04 1.46 1.52 1oqyA3 LYS 80 HG3 -0.01 0.04 -0.31 -0.04 1.46 1.14 1oqyA3 LYS 80 HD2 -0.00 -0.06 0.09 -0.04 1.69 1.68 1oqyA3 LYS 80 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.58 1oqyA3 LYS 80 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 1oqyA3 LYS 80 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1oqyA3 ALA 81 H -0.00 0.17 -0.04 -0.55 8.40 7.99 1oqyA3 ALA 81 HA -0.00 0.02 0.41 -0.75 4.34 4.01 1oqyA3 ALA 81 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1oqyA3 GLY 82 H -0.00 0.17 0.13 -0.55 8.43 8.19 1oqyA3 GLY 82 HA2 -0.00 0.11 0.70 -0.51 4.01 4.32 1oqyA3 GLY 82 HA3 0.00 0.08 0.35 -0.51 4.01 3.93 1oqyA3 GLN 83 H -0.00 0.10 -0.06 -0.55 8.47 7.97 1oqyA3 GLN 83 HA -0.00 0.25 0.81 -0.75 4.36 4.66 1oqyA3 GLN 83 HB2 -0.00 -0.10 -0.00 -0.04 2.15 2.00 1oqyA3 GLN 83 HB3 -0.00 0.05 0.20 -0.04 2.02 2.23 1oqyA3 GLN 83 HG2 0.00 0.13 -0.14 -0.04 2.40 2.35 1oqyA3 GLN 83 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.33 1oqyA3 GLN 83 HE21 0.00 0.01 0.05 -0.04 6.97 6.99 1oqyA3 GLN 83 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 1oqyA3 GLY 84 H -0.00 0.07 -0.04 -0.55 8.43 7.91 1oqyA3 GLY 84 HA2 -0.00 0.06 0.22 -0.51 4.01 3.78 1oqyA3 GLY 84 HA3 -0.00 0.24 0.86 -0.51 4.01 4.59 1oqyA3 THR 85 H -0.00 -0.09 0.03 -0.55 8.28 7.67 1oqyA3 THR 85 HA -0.00 0.12 0.56 -0.75 4.39 4.32 1oqyA3 THR 85 HB -0.00 0.08 0.14 -0.04 4.32 4.49 1oqyA3 THR 85 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.15 1oqyA3 SER 86 H -0.01 0.20 0.10 -0.55 8.46 8.21 1oqyA3 SER 86 HA -0.00 0.22 0.67 -0.75 4.49 4.61 1oqyA3 SER 86 HB2 -0.00 -0.00 -0.03 -0.04 3.95 3.87 1oqyA3 SER 86 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.97 1oqyA3 ALA 87 H -0.01 0.01 -0.48 -0.55 8.40 7.38 1oqyA3 ALA 87 HA -0.01 0.06 0.45 -0.75 4.34 4.08 1oqyA3 ALA 87 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 1oqyA3 PRO 88 HA -0.00 0.11 0.45 -0.51 4.44 4.48 1oqyA3 PRO 88 HB2 0.00 0.08 -0.10 -0.04 2.28 2.22 1oqyA3 PRO 88 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 1oqyA3 PRO 88 HG2 -0.00 0.05 -0.10 -0.04 2.03 1.94 1oqyA3 PRO 88 HG3 -0.00 0.01 -0.00 -0.04 2.03 1.99 1oqyA3 PRO 88 HD2 -0.00 0.03 -0.04 -0.04 3.68 3.63 1oqyA3 PRO 88 HD3 -0.00 0.06 0.08 -0.04 3.65 3.75 1oqyA3 PRO 89 HA -0.00 0.14 0.42 -0.51 4.44 4.48 1oqyA3 PRO 89 HB2 0.00 0.00 -0.03 -0.04 2.28 2.22 1oqyA3 PRO 89 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 1oqyA3 PRO 89 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 1oqyA3 PRO 89 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1oqyA3 PRO 89 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 1oqyA3 PRO 89 HD3 -0.00 0.19 0.22 -0.04 3.65 4.02 1oqyA3 GLU 90 H 0.00 0.19 -0.03 -0.55 8.60 8.21 1oqyA3 GLU 90 HA 0.00 0.16 0.60 -0.75 4.29 4.29 1oqyA3 GLU 90 HB2 0.00 0.04 -0.37 -0.04 2.09 1.72 1oqyA3 GLU 90 HB3 0.00 -0.01 -0.17 -0.04 1.99 1.78 1oqyA3 GLU 90 HG2 0.00 -0.14 0.11 -0.04 2.34 2.27 1oqyA3 GLU 90 HG3 0.00 0.01 -0.02 -0.04 2.34 2.30 1oqyA3 ALA 91 H 0.00 0.15 0.04 -0.55 8.40 8.05 1oqyA3 ALA 91 HA 0.00 0.03 0.37 -0.75 4.34 3.98 1oqyA3 ALA 91 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1oqyA3 SER 92 H 0.00 0.23 0.16 -0.55 8.46 8.30 1oqyA3 SER 92 HA 0.01 0.18 0.73 -0.75 4.49 4.65 1oqyA3 SER 92 HB2 0.00 0.00 -0.33 -0.04 3.95 3.59 1oqyA3 SER 92 HB3 0.01 -0.06 0.07 -0.04 3.93 3.90 1oqyA3 PRO 93 HA 0.01 0.03 0.47 -0.51 4.44 4.43 1oqyA3 PRO 93 HB2 0.01 0.03 -0.03 -0.04 2.28 2.24 1oqyA3 PRO 93 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1oqyA3 PRO 93 HG2 0.01 0.05 0.04 -0.04 2.03 2.10 1oqyA3 PRO 93 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 1oqyA3 PRO 93 HD2 0.01 0.16 0.10 -0.04 3.68 3.90 1oqyA3 PRO 93 HD3 0.01 0.08 -0.13 -0.04 3.65 3.57 1oqyA3 THR 94 H 0.01 0.08 0.17 -0.55 8.28 7.99 1oqyA3 THR 94 HA 0.01 0.00 0.38 -0.75 4.39 4.02 1oqyA3 THR 94 HB 0.02 -0.00 0.13 -0.04 4.32 4.42 1oqyA3 THR 94 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 1oqyA3 ALA 95 H 0.01 0.13 0.01 -0.55 8.40 8.00 1oqyA3 ALA 95 HA 0.01 0.16 0.73 -0.75 4.34 4.48 1oqyA3 ALA 95 HB3 0.01 0.05 -0.21 -0.04 1.41 1.21 1oqyA3 ALA 96 H 0.01 0.16 0.05 -0.55 8.40 8.07 1oqyA3 ALA 96 HA 0.01 0.21 0.94 -0.75 4.34 4.75 1oqyA3 ALA 96 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 1oqyA3 PRO 97 HA 0.01 0.05 0.44 -0.51 4.44 4.43 1oqyA3 PRO 97 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 1oqyA3 PRO 97 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1oqyA3 PRO 97 HG2 0.02 0.02 0.07 -0.04 2.03 2.09 1oqyA3 PRO 97 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1oqyA3 PRO 97 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 1oqyA3 PRO 97 HD3 0.01 0.19 0.01 -0.04 3.65 3.82 1oqyA3 GLU 98 H 0.01 0.18 0.15 -0.55 8.60 8.39 1oqyA3 GLU 98 HA 0.01 0.12 0.73 -0.75 4.29 4.40 1oqyA3 GLU 98 HB2 0.01 0.06 -0.25 -0.04 2.09 1.86 1oqyA3 GLU 98 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 1oqyA3 GLU 98 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.24 1oqyA3 GLU 98 HG3 0.01 0.04 0.09 -0.04 2.34 2.43 1oqyA3 SER 99 H 0.02 0.23 0.07 -0.55 8.46 8.22 1oqyA3 SER 99 HA 0.01 0.17 0.73 -0.75 4.49 4.65 1oqyA3 SER 99 HB2 0.02 0.16 -0.03 -0.04 3.95 4.05 1oqyA3 SER 99 HB3 0.01 -0.10 0.16 -0.04 3.93 3.96 1oqyA3 SER 100 H 0.01 0.15 0.15 -0.55 8.46 8.22 1oqyA3 SER 100 HA 0.01 0.06 0.42 -0.75 4.49 4.22 1oqyA3 SER 100 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 1oqyA3 SER 100 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 1oqyA3 THR 101 H 0.02 0.10 -0.14 -0.55 8.28 7.70 1oqyA3 THR 101 HA 0.03 0.15 0.70 -0.75 4.39 4.52 1oqyA3 THR 101 HB 0.02 0.05 -0.23 -0.04 4.32 4.12 1oqyA3 THR 101 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 1oqyA3 SER 102 H 0.08 0.09 0.07 -0.55 8.46 8.15 1oqyA3 SER 102 HA 0.07 0.20 0.83 -0.75 4.49 4.83 1oqyA3 SER 102 HB2 0.18 0.04 0.01 -0.04 3.95 4.14 1oqyA3 SER 102 HB3 0.08 0.03 -0.05 -0.04 3.93 3.94 1oqyA3 PHE 103 H 0.30 0.01 0.13 -0.55 8.34 8.23 1oqyA3 PHE 103 HA -0.00 0.13 0.51 -0.75 4.62 4.50 1oqyA3 PHE 103 HB2 -0.00 -0.08 0.18 -0.04 3.15 3.20 1oqyA3 PHE 103 HB3 -0.00 0.04 -0.07 -0.04 3.06 2.99 1oqyA3 PHE 103 HD2 -0.00 -0.04 -0.05 -0.04 7.28 7.15 1oqyA3 PHE 103 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 1oqyA3 PHE 103 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1oqyA3 PRO 104 HA 0.01 0.12 0.39 -0.51 4.44 4.45 1oqyA3 PRO 104 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.18 1oqyA3 PRO 104 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 1oqyA3 PRO 104 HG2 -0.12 -0.03 0.17 -0.04 2.03 2.01 1oqyA3 PRO 104 HG3 -0.11 0.05 0.11 -0.04 2.03 2.04 1oqyA3 PRO 104 HD2 -0.38 0.02 0.23 -0.04 3.68 3.50 1oqyA3 PRO 104 HD3 -0.17 0.31 0.30 -0.04 3.65 4.04 1oqyA3 PRO 105 HA 0.05 0.07 0.38 -0.51 4.44 4.42 1oqyA3 PRO 105 HB2 0.02 0.01 0.18 -0.04 2.28 2.45 1oqyA3 PRO 105 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1oqyA3 PRO 105 HG2 0.01 0.01 0.09 -0.04 2.03 2.11 1oqyA3 PRO 105 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1oqyA3 PRO 105 HD2 0.02 0.05 0.13 -0.04 3.68 3.83 1oqyA3 PRO 105 HD3 0.04 0.32 0.27 -0.04 3.65 4.25 1oqyA3 ALA 106 H 0.01 0.53 0.19 -0.55 8.40 8.58 1oqyA3 ALA 106 HA -0.00 0.17 0.65 -0.75 4.34 4.40 1oqyA3 ALA 106 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.36 1oqyA3 PRO 107 HA -0.00 0.02 0.43 -0.51 4.44 4.38 1oqyA3 PRO 107 HB2 -0.01 0.07 0.19 -0.04 2.28 2.50 1oqyA3 PRO 107 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 1oqyA3 PRO 107 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 1oqyA3 PRO 107 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1oqyA3 PRO 107 HD2 -0.00 0.07 0.15 -0.04 3.68 3.85 1oqyA3 PRO 107 HD3 -0.00 0.24 0.23 -0.04 3.65 4.07 1oqyA3 THR 108 H 0.00 0.41 0.25 -0.55 8.28 8.40 1oqyA3 THR 108 HA -0.00 0.15 0.66 -0.75 4.39 4.45 1oqyA3 THR 108 HB 0.01 -0.04 0.09 -0.04 4.32 4.33 1oqyA3 THR 108 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 1oqyA3 SER 109 H 0.01 -0.02 0.08 -0.55 8.46 7.98 1oqyA3 SER 109 HA 0.01 0.03 0.36 -0.75 4.49 4.14 1oqyA3 SER 109 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 1oqyA3 SER 109 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.89 1oqyA3 GLY 110 H 0.03 -0.01 0.07 -0.55 8.43 7.97 1oqyA3 GLY 110 HA2 0.04 -0.09 0.29 -0.51 4.01 3.75 1oqyA3 GLY 110 HA3 0.02 0.30 0.76 -0.51 4.01 4.58 1oqyA3 MET 111 H 0.07 0.04 0.16 -0.55 8.47 8.19 1oqyA3 MET 111 HA 0.03 0.13 0.49 -0.75 4.52 4.42 1oqyA3 MET 111 HB2 0.05 -0.06 0.19 -0.04 2.15 2.28 1oqyA3 MET 111 HB3 0.03 -0.03 0.12 -0.04 2.03 2.11 1oqyA3 MET 111 HG2 0.01 0.06 0.03 -0.04 2.63 2.70 1oqyA3 MET 111 HG3 0.02 -0.01 0.05 -0.04 2.56 2.58 1oqyA3 MET 111 HE3 -0.00 0.00 -0.10 -0.04 2.10 1.96 1oqyA3 SER 112 H 0.06 -0.03 0.00 -0.55 8.46 7.94 1oqyA3 SER 112 HA 0.03 0.19 0.39 -0.75 4.49 4.34 1oqyA3 SER 112 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 1oqyA3 SER 112 HB3 0.00 0.15 -0.31 -0.04 3.93 3.74 1oqyA3 HIS 113 H 0.15 -0.01 0.00 -0.55 8.41 8.01 1oqyA3 HIS 113 HA 0.00 0.05 0.45 -0.75 4.63 4.38 1oqyA3 HIS 113 HB2 0.00 -0.14 0.13 -0.04 3.26 3.21 1oqyA3 HIS 113 HB3 0.00 0.17 -0.05 -0.04 3.20 3.27 1oqyA3 HIS 113 HD2 0.00 -0.16 0.03 -0.04 6.97 6.80 1oqyA3 HIS 113 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1oqyA3 PRO 114 HA 0.02 0.11 0.43 -0.51 4.44 4.50 1oqyA3 PRO 114 HB2 0.02 0.09 -0.06 -0.04 2.28 2.28 1oqyA3 PRO 114 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 1oqyA3 PRO 114 HG2 0.05 0.01 -0.01 -0.04 2.03 2.04 1oqyA3 PRO 114 HG3 -0.03 0.01 0.06 -0.04 2.03 2.02 1oqyA3 PRO 114 HD2 -0.02 0.03 0.21 -0.04 3.68 3.85 1oqyA3 PRO 114 HD3 -0.17 0.14 0.22 -0.04 3.65 3.81 1oqyA3 PRO 115 HA 0.03 0.12 0.46 -0.51 4.44 4.54 1oqyA3 PRO 115 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1oqyA3 PRO 115 HB3 0.02 0.02 0.09 -0.04 2.02 2.10 1oqyA3 PRO 115 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1oqyA3 PRO 115 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1oqyA3 PRO 115 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 1oqyA3 PRO 115 HD3 0.02 0.16 0.19 -0.04 3.65 3.97 1oqyA3 PRO 116 HA 0.02 0.03 0.44 -0.51 4.44 4.42 1oqyA3 PRO 116 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1oqyA3 PRO 116 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1oqyA3 PRO 116 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 1oqyA3 PRO 116 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1oqyA3 PRO 116 HD2 0.02 0.04 0.23 -0.04 3.68 3.92 1oqyA3 PRO 116 HD3 0.03 0.32 0.28 -0.04 3.65 4.24 1oqyA3 ALA 117 H 0.01 0.13 0.19 -0.55 8.40 8.18 1oqyA3 ALA 117 HA 0.01 0.21 0.81 -0.75 4.34 4.61 1oqyA3 ALA 117 HB3 0.01 0.01 -0.00 -0.04 1.41 1.38 1oqyA3 ALA 118 H 0.00 0.11 0.05 -0.55 8.40 8.02 1oqyA3 ALA 118 HA 0.00 0.17 0.57 -0.75 4.34 4.32 1oqyA3 ALA 118 HB3 0.00 0.02 0.00 -0.04 1.41 1.40 1oqyA3 ARG 119 H 0.00 0.08 0.05 -0.55 8.46 8.04 1oqyA3 ARG 119 HA 0.00 0.15 0.66 -0.75 4.34 4.39 1oqyA3 ARG 119 HB2 0.00 -0.05 0.11 -0.04 1.90 1.92 1oqyA3 ARG 119 HB3 0.00 0.06 -0.02 -0.04 1.80 1.80 1oqyA3 ARG 119 HG2 0.00 0.04 0.05 -0.04 1.67 1.71 1oqyA3 ARG 119 HG3 0.00 -0.04 0.13 -0.04 1.67 1.73 1oqyA3 ARG 119 HD2 0.00 -0.09 -0.04 -0.04 3.22 3.05 1oqyA3 ARG 119 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 1oqyA3 GLU 120 H 0.00 0.12 0.10 -0.55 8.60 8.28 1oqyA3 GLU 120 HA 0.00 0.01 0.28 -0.75 4.29 3.83 1oqyA3 GLU 120 HB2 0.00 -0.10 -0.36 -0.04 2.09 1.59 1oqyA3 GLU 120 HB3 0.00 0.13 0.19 -0.04 1.99 2.27 1oqyA3 GLU 120 HG2 0.00 0.03 0.07 -0.04 2.34 2.40 1oqyA3 GLU 120 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 1oqyA3 ASP 121 H 0.00 -0.01 -0.24 -0.55 8.40 7.60 1oqyA3 ASP 121 HA 0.00 0.18 0.77 -0.75 4.63 4.83 1oqyA3 ASP 121 HB2 0.00 0.07 -0.30 -0.04 2.71 2.44 1oqyA3 ASP 121 HB3 0.00 -0.01 -0.02 -0.04 2.70 2.63 1oqyA3 LYS 122 H 0.00 0.17 0.08 -0.55 8.42 8.12 1oqyA3 LYS 122 HA 0.00 0.19 0.93 -0.75 4.32 4.69 1oqyA3 LYS 122 HB2 0.00 -0.03 -0.00 -0.04 1.87 1.80 1oqyA3 LYS 122 HB3 0.00 0.00 0.11 -0.04 1.79 1.87 1oqyA3 LYS 122 HG2 0.00 0.02 -0.06 -0.04 1.46 1.38 1oqyA3 LYS 122 HG3 0.00 0.05 0.02 -0.04 1.46 1.49 1oqyA3 LYS 122 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 1oqyA3 LYS 122 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1oqyA3 LYS 122 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1oqyA3 LYS 122 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1oqyA3 SER 123 H 0.00 0.21 0.11 -0.55 8.46 8.23 1oqyA3 SER 123 HA 0.00 0.17 0.92 -0.75 4.49 4.82 1oqyA3 SER 123 HB2 0.00 0.09 0.05 -0.04 3.95 4.05 1oqyA3 SER 123 HB3 0.00 -0.11 -0.06 -0.04 3.93 3.73 1oqyA3 PRO 124 HA -0.00 0.06 0.42 -0.51 4.44 4.42 1oqyA3 PRO 124 HB2 -0.00 -0.04 0.13 -0.04 2.28 2.33 1oqyA3 PRO 124 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1oqyA3 PRO 124 HG2 -0.00 0.11 0.02 -0.04 2.03 2.12 1oqyA3 PRO 124 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1oqyA3 PRO 124 HD2 0.00 0.08 0.22 -0.04 3.68 3.93 1oqyA3 PRO 124 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 1oqyA3 SER 125 H -0.00 0.03 0.11 -0.55 8.46 8.05 1oqyA3 SER 125 HA -0.00 0.14 0.48 -0.75 4.49 4.36 1oqyA3 SER 125 HB2 -0.00 0.00 0.14 -0.04 3.95 4.05 1oqyA3 SER 125 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 1oqyA3 GLU 126 H -0.00 0.19 0.19 -0.55 8.60 8.44 1oqyA3 GLU 126 HA -0.00 0.17 0.78 -0.75 4.29 4.48 1oqyA3 GLU 126 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.03 1oqyA3 GLU 126 HB3 0.00 -0.07 0.00 -0.04 1.99 1.88 1oqyA3 GLU 126 HG2 0.00 0.08 0.00 -0.04 2.34 2.38 1oqyA3 GLU 126 HG3 0.00 0.04 -0.53 -0.04 2.34 1.81 1oqyA3 GLU 127 H -0.00 -0.02 0.12 -0.55 8.60 8.15 1oqyA3 GLU 127 HA -0.00 0.15 0.59 -0.75 4.29 4.28 1oqyA3 GLU 127 HB2 -0.00 -0.07 -0.31 -0.04 2.09 1.67 1oqyA3 GLU 127 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.92 1oqyA3 GLU 127 HG2 -0.00 0.26 0.19 -0.04 2.34 2.75 1oqyA3 GLU 127 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.24 1oqyA3 SER 128 H -0.00 0.07 0.13 -0.55 8.46 8.10 1oqyA3 SER 128 HA -0.00 0.15 0.54 -0.75 4.49 4.43 1oqyA3 SER 128 HB2 -0.00 0.11 -0.30 -0.04 3.95 3.72 1oqyA3 SER 128 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.92 1oqyA3 ALA 129 H -0.00 0.05 0.04 -0.55 8.40 7.94 1oqyA3 ALA 129 HA -0.00 0.21 0.84 -0.75 4.34 4.63 1oqyA3 ALA 129 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 1oqyA3 PRO 130 HA 0.00 0.12 0.46 -0.51 4.44 4.51 1oqyA3 PRO 130 HB2 0.00 0.08 -0.03 -0.04 2.28 2.29 1oqyA3 PRO 130 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1oqyA3 PRO 130 HG2 0.00 0.03 0.04 -0.04 2.03 2.05 1oqyA3 PRO 130 HG3 0.00 0.09 0.03 -0.04 2.03 2.11 1oqyA3 PRO 130 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 1oqyA3 PRO 130 HD3 0.00 0.18 -0.04 -0.04 3.65 3.75 1oqyA3 THR 131 H 0.00 0.02 -0.17 -0.55 8.28 7.58 1oqyA3 THR 131 HA 0.00 0.21 0.56 -0.75 4.39 4.41 1oqyA3 THR 131 HB 0.00 0.08 -0.25 -0.04 4.32 4.10 1oqyA3 THR 131 HG23 0.00 -0.02 -0.14 -0.04 1.22 1.02 1oqyA3 THR 132 H 0.00 0.09 -0.17 -0.55 8.28 7.65 1oqyA3 THR 132 HA -0.00 0.01 0.30 -0.75 4.39 3.94 1oqyA3 THR 132 HB 0.00 0.20 0.04 -0.04 4.32 4.51 1oqyA3 THR 132 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 1oqyA3 SER 133 H -0.00 -0.11 -0.09 -0.55 8.46 7.72 1oqyA3 SER 133 HA -0.00 0.13 0.31 -0.75 4.49 4.17 1oqyA3 SER 133 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.88 1oqyA3 SER 133 HB3 -0.00 0.02 0.09 -0.04 3.93 3.99 1oqyA3 PRO 134 HA -0.00 0.16 0.42 -0.51 4.44 4.51 1oqyA3 PRO 134 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 1oqyA3 PRO 134 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1oqyA3 PRO 134 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1oqyA3 PRO 134 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1oqyA3 PRO 134 HD2 -0.00 0.03 0.20 -0.04 3.68 3.88 1oqyA3 PRO 134 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1oqyA3 GLU 135 H -0.00 0.05 -0.26 -0.55 8.60 7.84 1oqyA3 GLU 135 HA -0.00 0.13 0.48 -0.75 4.29 4.14 1oqyA3 GLU 135 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 1oqyA3 GLU 135 HB3 -0.00 -0.02 0.14 -0.04 1.99 2.07 1oqyA3 GLU 135 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 1oqyA3 GLU 135 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 1oqyA3 SER 136 H -0.00 0.62 -0.33 -0.55 8.46 8.21 1oqyA3 SER 136 HA -0.00 0.11 0.62 -0.75 4.49 4.47 1oqyA3 SER 136 HB2 -0.00 0.21 -0.35 -0.04 3.95 3.77 1oqyA3 SER 136 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.86 1oqyA3 VAL 137 H -0.00 0.08 0.07 -0.55 8.24 7.84 1oqyA3 VAL 137 HA -0.00 0.02 0.40 -0.75 4.13 3.80 1oqyA3 VAL 137 HB -0.00 -0.01 0.18 -0.04 2.12 2.25 1oqyA3 VAL 137 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 1oqyA3 VAL 137 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.94 1oqyA3 SER 138 H -0.00 0.21 0.27 -0.55 8.46 8.40 1oqyA3 SER 138 HA -0.00 0.09 0.74 -0.75 4.49 4.56 1oqyA3 SER 138 HB2 -0.00 0.15 -0.03 -0.04 3.95 4.03 1oqyA3 SER 138 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.83 1oqyA3 GLY 139 H -0.00 0.24 0.18 -0.55 8.43 8.30 1oqyA3 GLY 139 HA2 -0.00 0.03 0.31 -0.51 4.01 3.83 1oqyA3 GLY 139 HA3 -0.00 0.15 0.71 -0.51 4.01 4.36 1oqyA3 SER 140 H -0.00 0.24 0.12 -0.55 8.46 8.27 1oqyA3 SER 140 HA -0.00 0.10 0.66 -0.75 4.49 4.49 1oqyA3 SER 140 HB2 -0.00 0.09 -0.20 -0.04 3.95 3.80 1oqyA3 SER 140 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.89 1oqyA3 VAL 141 H -0.00 0.19 0.00 -0.55 8.24 7.88 1oqyA3 VAL 141 HA -0.00 0.22 0.90 -0.75 4.13 4.49 1oqyA3 VAL 141 HB -0.00 -0.01 0.10 -0.04 2.12 2.16 1oqyA3 VAL 141 HG13 -0.00 -0.01 -0.22 -0.04 0.97 0.69 1oqyA3 VAL 141 HG23 -0.00 -0.02 -0.25 -0.04 0.95 0.63 1oqyA3 PRO 142 HA -0.00 0.09 0.42 -0.51 4.44 4.44 1oqyA3 PRO 142 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 1oqyA3 PRO 142 HB3 -0.01 0.02 0.05 -0.04 2.02 2.05 1oqyA3 PRO 142 HG2 -0.01 0.02 0.06 -0.04 2.03 2.07 1oqyA3 PRO 142 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1oqyA3 PRO 142 HD2 -0.00 0.13 0.23 -0.04 3.68 3.99 1oqyA3 PRO 142 HD3 -0.00 0.20 -0.10 -0.04 3.65 3.71 1oqyA3 SER 143 H -0.01 0.13 -0.18 -0.55 8.46 7.86 1oqyA3 SER 143 HA -0.01 0.18 0.83 -0.75 4.49 4.73 1oqyA3 SER 143 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1oqyA3 SER 143 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 1oqyA3 SER 144 H -0.01 0.21 -0.01 -0.55 8.46 8.11 1oqyA3 SER 144 HA -0.00 0.09 0.56 -0.75 4.49 4.38 1oqyA3 SER 144 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 1oqyA3 SER 144 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99 1oqyA3 GLY 145 H -0.00 0.19 0.09 -0.55 8.43 8.16 1oqyA3 GLY 145 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1oqyA3 GLY 145 HA3 -0.01 0.14 0.92 -0.51 4.01 4.55 1oqyA3 SER 146 H -0.01 0.12 -0.03 -0.55 8.46 8.00 1oqyA3 SER 146 HA -0.01 0.15 0.59 -0.75 4.49 4.47 1oqyA3 SER 146 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 1oqyA3 SER 146 HB3 -0.01 -0.14 0.09 -0.04 3.93 3.83 1oqyA3 SER 147 H -0.01 0.15 0.07 -0.55 8.46 8.13 1oqyA3 SER 147 HA -0.01 0.21 0.76 -0.75 4.49 4.69 1oqyA3 SER 147 HB2 -0.00 -0.04 -0.15 -0.04 3.95 3.72 1oqyA3 SER 147 HB3 -0.00 0.04 0.14 -0.04 3.93 4.07 1oqyA3 GLY 148 H -0.01 -0.00 -0.08 -0.55 8.43 7.79 1oqyA3 GLY 148 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 1oqyA3 GLY 148 HA3 -0.01 0.20 0.54 -0.51 4.01 4.24 1oqyA3 ARG 149 H -0.01 0.09 0.08 -0.55 8.46 8.07 1oqyA3 ARG 149 HA -0.00 0.14 0.70 -0.75 4.34 4.43 1oqyA3 ARG 149 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 1oqyA3 ARG 149 HB3 -0.00 0.06 0.13 -0.04 1.80 1.94 1oqyA3 ARG 149 HG2 0.01 0.06 0.08 -0.04 1.67 1.78 1oqyA3 ARG 149 HG3 0.00 -0.07 0.16 -0.04 1.67 1.72 1oqyA3 ARG 149 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 1oqyA3 ARG 149 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.06 1oqyA3 GLU 150 H 0.00 0.12 0.15 -0.55 8.60 8.32 1oqyA3 GLU 150 HA 0.01 0.00 0.34 -0.75 4.29 3.89 1oqyA3 GLU 150 HB2 -0.00 0.13 -0.48 -0.04 2.09 1.70 1oqyA3 GLU 150 HB3 -0.00 0.04 0.23 -0.04 1.99 2.21 1oqyA3 GLU 150 HG2 0.00 0.01 0.08 -0.04 2.34 2.39 1oqyA3 GLU 150 HG3 -0.00 -0.07 -0.04 -0.04 2.34 2.19 1oqyA3 GLU 151 H 0.00 -0.14 -0.29 -0.55 8.60 7.63 1oqyA3 GLU 151 HA 0.00 0.24 0.83 -0.75 4.29 4.61 1oqyA3 GLU 151 HB2 0.00 0.09 -0.18 -0.04 2.09 1.96 1oqyA3 GLU 151 HB3 0.00 -0.07 -0.11 -0.04 1.99 1.77 1oqyA3 GLU 151 HG2 0.00 -0.07 0.01 -0.04 2.34 2.24 1oqyA3 GLU 151 HG3 0.00 0.05 0.03 -0.04 2.34 2.39 1oqyA3 ASP 152 H 0.01 -0.17 0.05 -0.55 8.40 7.74 1oqyA3 ASP 152 HA 0.01 0.06 0.34 -0.75 4.63 4.29 1oqyA3 ASP 152 HB2 0.02 -0.04 0.13 -0.04 2.71 2.78 1oqyA3 ASP 152 HB3 0.02 0.01 -0.03 -0.04 2.70 2.66 1oqyA3 ALA 153 H 0.01 0.08 0.05 -0.55 8.40 7.99 1oqyA3 ALA 153 HA 0.01 0.17 0.62 -0.75 4.34 4.39 1oqyA3 ALA 153 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1oqyA3 ALA 154 H 0.02 0.16 0.05 -0.55 8.40 8.08 1oqyA3 ALA 154 HA 0.02 0.23 0.86 -0.75 4.34 4.69 1oqyA3 ALA 154 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1oqyA3 SER 155 H 0.02 0.19 0.10 -0.55 8.46 8.22 1oqyA3 SER 155 HA 0.02 0.08 0.65 -0.75 4.49 4.49 1oqyA3 SER 155 HB2 0.02 -0.00 0.19 -0.04 3.95 4.12 1oqyA3 SER 155 HB3 0.02 -0.03 0.23 -0.04 3.93 4.11 1oqyA3 THR 156 H 0.03 0.22 0.19 -0.55 8.28 8.17 1oqyA3 THR 156 HA 0.03 0.23 0.80 -0.75 4.39 4.70 1oqyA3 THR 156 HB 0.06 -0.02 -0.18 -0.04 4.32 4.14 1oqyA3 THR 156 HG23 0.07 0.01 -0.04 -0.04 1.22 1.21 1oqyA3 LEU 157 H 0.02 -0.07 0.15 -0.55 8.37 7.93 1oqyA3 LEU 157 HA -0.02 0.29 0.83 -0.75 4.35 4.71 1oqyA3 LEU 157 HB2 -0.01 0.11 0.14 -0.04 1.64 1.84 1oqyA3 LEU 157 HB3 0.03 0.00 -0.05 -0.04 1.64 1.57 1oqyA3 LEU 157 HG 0.01 -0.10 0.09 -0.04 1.64 1.60 1oqyA3 LEU 157 HD13 -0.02 0.03 0.01 -0.04 0.93 0.91 1oqyA3 LEU 157 HD23 0.03 -0.02 0.07 -0.04 0.89 0.93 1oqyA3 VAL 158 H 0.02 -0.01 -0.01 -0.55 8.24 7.69 1oqyA3 VAL 158 HA 0.10 0.02 0.75 -0.75 4.13 4.25 1oqyA3 VAL 158 HB 0.01 -0.00 0.10 -0.04 2.12 2.18 1oqyA3 VAL 158 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.94 1oqyA3 VAL 158 HG23 -0.07 0.03 -0.24 -0.04 0.95 0.62 1oqyA3 THR 159 H 0.08 -0.05 0.05 -0.55 8.28 7.81 1oqyA3 THR 159 HA 0.03 0.24 0.62 -0.75 4.39 4.52 1oqyA3 THR 159 HB 0.02 0.01 -0.00 -0.04 4.32 4.31 1oqyA3 THR 159 HG23 0.02 0.04 0.12 -0.04 1.22 1.35 1oqyA3 GLY 160 H 0.02 0.24 0.10 -0.55 8.43 8.24 1oqyA3 GLY 160 HA2 0.01 0.09 0.45 -0.51 4.01 4.05 1oqyA3 GLY 160 HA3 0.01 0.11 0.40 -0.51 4.01 4.02 1oqyA3 SER 161 H 0.01 0.37 0.43 -0.55 8.46 8.73 1oqyA3 SER 161 HA -0.05 -0.04 0.39 -0.75 4.49 4.03 1oqyA3 SER 161 HB2 -0.02 0.10 -0.58 -0.04 3.95 3.41 1oqyA3 SER 161 HB3 -0.05 0.00 0.20 -0.04 3.93 4.04 1oqyA3 GLU 162 H 0.02 0.07 -0.93 -0.55 8.60 7.21 1oqyA3 GLU 162 HA -0.01 0.20 0.40 -0.75 4.29 4.13 1oqyA3 GLU 162 HB2 0.02 -0.11 -0.20 -0.04 2.09 1.76 1oqyA3 GLU 162 HB3 0.04 -0.00 -0.23 -0.04 1.99 1.75 1oqyA3 GLU 162 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 1oqyA3 GLU 162 HG3 0.00 0.03 -0.06 -0.04 2.34 2.27 1oqyA3 TYR 163 H 0.11 -0.04 -0.10 -0.55 8.29 7.72 1oqyA3 TYR 163 HA -0.03 0.26 0.53 -0.75 4.56 4.57 1oqyA3 TYR 163 HB2 -0.02 0.41 0.23 -0.04 3.06 3.64 1oqyA3 TYR 163 HB3 -0.01 -0.19 0.22 -0.04 2.98 2.96 1oqyA3 TYR 163 HD2 -0.01 -0.01 0.00 -0.04 7.15 7.09 1oqyA3 TYR 163 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.77 1oqyA3 GLU 164 H -0.39 -0.01 -0.24 -0.55 8.60 7.43 1oqyA3 GLU 164 HA -0.79 0.09 0.45 -0.75 4.29 3.29 1oqyA3 GLU 164 HB2 -0.23 0.07 0.11 -0.04 2.09 1.99 1oqyA3 GLU 164 HB3 -0.28 0.07 0.04 -0.04 1.99 1.78 1oqyA3 GLU 164 HG2 -1.16 0.01 0.00 -0.04 2.34 1.16 1oqyA3 GLU 164 HG3 -0.30 -0.10 0.09 -0.04 2.34 1.99 1oqyA3 THR 165 H -0.14 0.45 -0.22 -0.55 8.28 7.81 1oqyA3 THR 165 HA -0.08 0.03 0.35 -0.75 4.39 3.94 1oqyA3 THR 165 HB -0.05 0.08 0.14 -0.04 4.32 4.45 1oqyA3 THR 165 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 1oqyA3 MET 166 H -0.07 0.18 -0.73 -0.55 8.47 7.30 1oqyA3 MET 166 HA -0.03 0.07 0.57 -0.75 4.52 4.38 1oqyA3 MET 166 HB2 0.00 0.21 0.23 -0.04 2.15 2.55 1oqyA3 MET 166 HB3 0.02 -0.02 -0.01 -0.04 2.03 1.98 1oqyA3 MET 166 HG2 -0.03 -0.06 0.04 -0.04 2.63 2.54 1oqyA3 MET 166 HG3 -0.03 0.09 0.09 -0.04 2.56 2.66 1oqyA3 MET 166 HE3 -0.00 -0.03 -0.09 -0.04 2.10 1.94 1oqyA3 LEU 167 H -0.11 0.46 -0.08 -0.55 8.37 8.09 1oqyA3 LEU 167 HA 0.05 -0.06 0.35 -0.75 4.35 3.94 1oqyA3 LEU 167 HB2 -0.29 0.10 0.20 -0.04 1.64 1.61 1oqyA3 LEU 167 HB3 -0.17 0.10 0.17 -0.04 1.64 1.70 1oqyA3 LEU 167 HG 0.02 0.02 0.06 -0.04 1.64 1.69 1oqyA3 LEU 167 HD13 0.21 -0.01 0.07 -0.04 0.93 1.16 1oqyA3 LEU 167 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.81 1oqyA3 THR 168 H -0.07 0.43 -0.53 -0.55 8.28 7.56 1oqyA3 THR 168 HA -0.02 0.03 0.52 -0.75 4.39 4.16 1oqyA3 THR 168 HB -0.04 0.16 0.04 -0.04 4.32 4.44 1oqyA3 THR 168 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 1oqyA3 GLU 169 H -0.03 0.18 -0.24 -0.55 8.60 7.97 1oqyA3 GLU 169 HA -0.02 0.03 0.40 -0.75 4.29 3.94 1oqyA3 GLU 169 HB2 -0.02 0.01 0.35 -0.04 2.09 2.39 1oqyA3 GLU 169 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1oqyA3 GLU 169 HG2 -0.02 -0.00 0.08 -0.04 2.34 2.35 1oqyA3 GLU 169 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.30 1oqyA3 ILE 170 H 0.01 0.44 -0.32 -0.55 8.25 7.83 1oqyA3 ILE 170 HA 0.05 0.16 0.71 -0.75 4.18 4.34 1oqyA3 ILE 170 HB 0.04 0.07 0.03 -0.04 1.89 1.98 1oqyA3 ILE 170 HG12 0.04 0.01 -0.05 -0.04 1.49 1.46 1oqyA3 ILE 170 HG13 0.01 0.01 -0.22 -0.04 1.21 0.98 1oqyA3 ILE 170 HG23 0.12 -0.00 -0.22 -0.04 0.93 0.78 1oqyA3 ILE 170 HD13 0.00 -0.04 -0.40 -0.04 0.88 0.40 1oqyA3 MET 171 H 0.05 0.35 0.07 -0.55 8.47 8.40 1oqyA3 MET 171 HA 0.12 -0.05 0.39 -0.75 4.52 4.24 1oqyA3 MET 171 HB2 0.04 -0.01 0.29 -0.04 2.15 2.44 1oqyA3 MET 171 HB3 0.01 -0.05 0.25 -0.04 2.03 2.20 1oqyA3 MET 171 HG2 0.01 0.01 -0.02 -0.04 2.63 2.59 1oqyA3 MET 171 HG3 0.04 0.19 0.06 -0.04 2.56 2.80 1oqyA3 MET 171 HE3 -0.01 -0.03 -0.09 -0.04 2.10 1.93 1oqyA3 SER 172 H -0.01 0.32 -0.39 -0.55 8.46 7.83 1oqyA3 SER 172 HA -0.04 -0.04 0.31 -0.75 4.49 3.96 1oqyA3 SER 172 HB2 -0.02 0.27 -0.02 -0.04 3.95 4.14 1oqyA3 SER 172 HB3 -0.04 -0.02 -0.08 -0.04 3.93 3.75 1oqyA3 MET 173 H -0.06 0.72 -0.51 -0.55 8.47 8.08 1oqyA3 MET 173 HA -0.14 -0.02 0.39 -0.75 4.52 3.99 1oqyA3 MET 173 HB2 -0.12 0.24 0.13 -0.04 2.15 2.36 1oqyA3 MET 173 HB3 -0.56 -0.07 -0.04 -0.04 2.03 1.31 1oqyA3 MET 173 HG2 -0.06 -0.04 0.08 -0.04 2.63 2.57 1oqyA3 MET 173 HG3 -0.02 0.03 0.08 -0.04 2.56 2.61 1oqyA3 MET 173 HE3 0.22 0.02 0.07 -0.04 2.10 2.36 1oqyA3 GLY 174 H -0.25 0.81 -0.06 -0.55 8.43 8.39 1oqyA3 GLY 174 HA2 -0.14 -0.02 0.25 -0.51 4.01 3.59 1oqyA3 GLY 174 HA3 -0.27 0.13 0.90 -0.51 4.01 4.26 1oqyA3 TYR 175 H -0.20 0.20 0.24 -0.55 8.29 7.98 1oqyA3 TYR 175 HA -0.01 0.13 0.70 -0.75 4.56 4.62 1oqyA3 TYR 175 HB2 -0.02 -0.00 0.04 -0.04 3.06 3.03 1oqyA3 TYR 175 HB3 -0.02 -0.11 0.01 -0.04 2.98 2.82 1oqyA3 TYR 175 HD2 -0.02 0.01 -0.16 -0.04 7.15 6.94 1oqyA3 TYR 175 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.70 1oqyA3 GLU 176 H 0.13 0.08 0.10 -0.55 8.60 8.36 1oqyA3 GLU 176 HA 0.04 0.17 0.37 -0.75 4.29 4.12 1oqyA3 GLU 176 HB2 0.03 -0.10 0.12 -0.04 2.09 2.10 1oqyA3 GLU 176 HB3 0.03 -0.16 0.24 -0.04 1.99 2.05 1oqyA3 GLU 176 HG2 0.06 0.07 0.07 -0.04 2.34 2.50 1oqyA3 GLU 176 HG3 0.03 0.05 0.08 -0.04 2.34 2.47 1oqyA3 ARG 177 H 0.03 0.04 0.18 -0.55 8.46 8.16 1oqyA3 ARG 177 HA 0.05 0.31 0.93 -0.75 4.34 4.88 1oqyA3 ARG 177 HB2 0.03 0.12 -0.01 -0.04 1.90 1.99 1oqyA3 ARG 177 HB3 0.03 -0.10 0.19 -0.04 1.80 1.89 1oqyA3 ARG 177 HG2 0.07 -0.06 -0.16 -0.04 1.67 1.49 1oqyA3 ARG 177 HG3 0.03 0.07 0.02 -0.04 1.67 1.75 1oqyA3 ARG 177 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 1oqyA3 ARG 177 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.18 1oqyA3 GLU 178 H 0.03 0.14 0.20 -0.55 8.60 8.42 1oqyA3 GLU 178 HA 0.03 0.11 0.43 -0.75 4.29 4.10 1oqyA3 GLU 178 HB2 0.01 -0.03 0.15 -0.04 2.09 2.19 1oqyA3 GLU 178 HB3 0.01 0.09 0.04 -0.04 1.99 2.09 1oqyA3 GLU 178 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 1oqyA3 GLU 178 HG3 0.02 -0.02 0.10 -0.04 2.34 2.41 1oqyA3 ARG 179 H 0.00 -0.02 -0.25 -0.55 8.46 7.65 1oqyA3 ARG 179 HA -0.06 0.15 0.41 -0.75 4.34 4.09 1oqyA3 ARG 179 HB2 -0.01 -0.17 0.05 -0.04 1.90 1.73 1oqyA3 ARG 179 HB3 -0.08 0.14 -0.07 -0.04 1.80 1.76 1oqyA3 ARG 179 HG2 -0.04 0.06 0.03 -0.04 1.67 1.68 1oqyA3 ARG 179 HG3 -0.01 -0.06 0.01 -0.04 1.67 1.58 1oqyA3 ARG 179 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 1oqyA3 ARG 179 HD3 -0.05 0.10 0.02 -0.04 3.22 3.25 1oqyA3 VAL 180 H -0.00 0.06 -0.62 -0.55 8.24 7.12 1oqyA3 VAL 180 HA -0.10 0.13 0.36 -0.75 4.13 3.77 1oqyA3 VAL 180 HB 0.06 0.07 0.16 -0.04 2.12 2.36 1oqyA3 VAL 180 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.88 1oqyA3 VAL 180 HG23 0.07 -0.03 -0.22 -0.04 0.95 0.72 1oqyA3 VAL 181 H 0.05 0.49 0.00 -0.55 8.24 8.24 1oqyA3 VAL 181 HA 0.01 0.04 0.28 -0.75 4.13 3.71 1oqyA3 VAL 181 HB 0.22 0.02 0.10 -0.04 2.12 2.41 1oqyA3 VAL 181 HG13 -0.04 0.03 0.01 -0.04 0.97 0.92 1oqyA3 VAL 181 HG23 -0.77 0.00 -0.07 -0.04 0.95 0.07 1oqyA3 ALA 182 H -0.06 0.34 -0.57 -0.55 8.40 7.56 1oqyA3 ALA 182 HA -0.03 0.01 0.36 -0.75 4.34 3.92 1oqyA3 ALA 182 HB3 -0.05 0.11 0.10 -0.04 1.41 1.52 1oqyA3 ALA 183 H -0.22 0.43 -0.26 -0.55 8.40 7.80 1oqyA3 ALA 183 HA -0.79 0.07 0.52 -0.75 4.34 3.39 1oqyA3 ALA 183 HB3 -0.44 0.07 0.10 -0.04 1.41 1.11 1oqyA3 LEU 184 H -0.08 0.52 -0.38 -0.55 8.37 7.88 1oqyA3 LEU 184 HA -0.00 -0.08 0.67 -0.75 4.35 4.18 1oqyA3 LEU 184 HB2 0.00 0.04 0.02 -0.04 1.64 1.67 1oqyA3 LEU 184 HB3 0.02 0.00 0.15 -0.04 1.64 1.77 1oqyA3 LEU 184 HG -0.01 -0.08 -0.26 -0.04 1.64 1.25 1oqyA3 LEU 184 HD13 -0.03 -0.07 -0.33 -0.04 0.93 0.46 1oqyA3 LEU 184 HD23 0.06 0.02 -0.27 -0.04 0.89 0.66 1oqyA3 ARG 185 H 0.01 0.26 -0.51 -0.55 8.46 7.66 1oqyA3 ARG 185 HA -0.02 0.13 0.91 -0.75 4.34 4.61 1oqyA3 ARG 185 HB2 -0.11 0.12 -0.05 -0.04 1.90 1.83 1oqyA3 ARG 185 HB3 -0.01 0.07 0.07 -0.04 1.80 1.89 1oqyA3 ARG 185 HG2 -0.02 -0.03 0.15 -0.04 1.67 1.73 1oqyA3 ARG 185 HG3 -0.09 -0.05 0.02 -0.04 1.67 1.51 1oqyA3 ARG 185 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.12 1oqyA3 ARG 185 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.14 1oqyA3 ALA 186 H 0.14 0.06 0.02 -0.55 8.40 8.08 1oqyA3 ALA 186 HA 0.08 0.20 0.88 -0.75 4.34 4.76 1oqyA3 ALA 186 HB3 0.18 0.05 0.05 -0.04 1.41 1.66 1oqyA3 SER 187 H 0.18 -0.03 0.03 -0.55 8.46 8.10 1oqyA3 SER 187 HA 0.14 0.24 0.81 -0.75 4.49 4.93 1oqyA3 SER 187 HB2 0.33 0.18 0.11 -0.04 3.95 4.53 1oqyA3 SER 187 HB3 0.16 -0.17 -0.21 -0.04 3.93 3.66 1oqyA3 TYR 188 H 0.14 -0.16 -0.08 -0.55 8.29 7.64 1oqyA3 TYR 188 HA 0.04 0.07 0.12 -0.75 4.56 4.04 1oqyA3 TYR 188 HB2 0.04 0.20 0.46 -0.04 3.06 3.72 1oqyA3 TYR 188 HB3 0.06 -0.18 -0.06 -0.04 2.98 2.76 1oqyA3 TYR 188 HD2 0.05 -0.08 0.01 -0.04 7.15 7.09 1oqyA3 TYR 188 HE2 0.05 -0.01 -0.01 -0.04 6.85 6.84 1oqyA3 ASN 189 H 0.03 -0.15 -0.08 -0.55 8.53 7.79 1oqyA3 ASN 189 HA -0.03 -0.08 0.55 -0.75 4.76 4.44 1oqyA3 ASN 189 HB2 -0.05 -0.06 0.31 -0.04 2.88 3.04 1oqyA3 ASN 189 HB3 -0.04 0.18 0.28 -0.04 2.79 3.17 1oqyA3 ASN 189 HD21 -0.00 -0.10 -0.37 -0.04 7.03 6.52 1oqyA3 ASN 189 HD22 -0.07 0.01 -0.35 -0.04 7.74 7.30 1oqyA3 ASN 190 H -0.05 -0.08 -0.61 -0.55 8.53 7.24 1oqyA3 ASN 190 HA -0.12 0.28 0.90 -0.75 4.76 5.07 1oqyA3 ASN 190 HB2 -0.12 0.03 -0.05 -0.04 2.88 2.71 1oqyA3 ASN 190 HB3 0.11 -0.26 0.02 -0.04 2.79 2.62 1oqyA3 ASN 190 HD21 -0.96 0.45 -0.31 -0.04 7.03 6.16 1oqyA3 ASN 190 HD22 -0.65 -0.09 -0.02 -0.04 7.74 6.95 1oqyA3 PRO 191 HA 0.01 0.05 0.33 -0.51 4.44 4.32 1oqyA3 PRO 191 HB2 -0.06 0.08 0.00 -0.04 2.28 2.26 1oqyA3 PRO 191 HB3 -0.02 0.08 0.03 -0.04 2.02 2.07 1oqyA3 PRO 191 HG2 -0.13 0.04 0.01 -0.04 2.03 1.91 1oqyA3 PRO 191 HG3 -0.06 0.10 0.04 -0.04 2.03 2.08 1oqyA3 PRO 191 HD2 -0.03 0.12 0.22 -0.04 3.68 3.94 1oqyA3 PRO 191 HD3 -0.04 0.21 0.16 -0.04 3.65 3.93 1oqyA3 HIS 192 H 0.12 0.05 -0.50 -0.55 8.41 7.54 1oqyA3 HIS 192 HA 0.05 0.16 0.45 -0.75 4.63 4.54 1oqyA3 HIS 192 HB2 0.14 -0.04 0.08 -0.04 3.26 3.41 1oqyA3 HIS 192 HB3 0.11 0.07 0.01 -0.04 3.20 3.34 1oqyA3 HIS 192 HD2 0.04 0.03 0.01 -0.04 6.97 7.00 1oqyA3 HIS 192 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 1oqyA3 ARG 193 H 0.27 0.10 -0.08 -0.55 8.46 8.20 1oqyA3 ARG 193 HA 0.11 0.12 0.44 -0.75 4.34 4.25 1oqyA3 ARG 193 HB2 0.22 -0.03 0.08 -0.04 1.90 2.14 1oqyA3 ARG 193 HB3 0.19 -0.18 -0.20 -0.04 1.80 1.57 1oqyA3 ARG 193 HG2 0.11 0.02 0.21 -0.04 1.67 1.96 1oqyA3 ARG 193 HG3 0.08 -0.08 0.13 -0.04 1.67 1.76 1oqyA3 ARG 193 HD2 0.02 -0.08 0.02 -0.04 3.22 3.15 1oqyA3 ARG 193 HD3 0.04 0.08 0.11 -0.04 3.22 3.42 1oqyA3 ALA 194 H 0.10 0.31 -0.24 -0.55 8.40 8.02 1oqyA3 ALA 194 HA -0.02 0.12 0.21 -0.75 4.34 3.89 1oqyA3 ALA 194 HB3 -0.02 -0.06 -0.13 -0.04 1.41 1.16 1oqyA3 VAL 195 H 0.02 0.20 -0.33 -0.55 8.24 7.58 1oqyA3 VAL 195 HA -0.10 -0.03 0.23 -0.75 4.13 3.48 1oqyA3 VAL 195 HB 0.06 0.21 0.11 -0.04 2.12 2.46 1oqyA3 VAL 195 HG13 0.06 -0.02 -0.06 -0.04 0.97 0.91 1oqyA3 VAL 195 HG23 0.06 -0.05 0.09 -0.04 0.95 1.02 1oqyA3 GLU 196 H 0.06 0.29 -0.61 -0.55 8.60 7.79 1oqyA3 GLU 196 HA 0.03 -0.00 0.42 -0.75 4.29 3.99 1oqyA3 GLU 196 HB2 0.07 0.17 0.24 -0.04 2.09 2.54 1oqyA3 GLU 196 HB3 0.07 0.00 0.14 -0.04 1.99 2.16 1oqyA3 GLU 196 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 1oqyA3 GLU 196 HG3 0.03 -0.04 0.08 -0.04 2.34 2.37 1oqyA3 TYR 197 H 0.13 0.99 0.11 -0.55 8.29 8.97 1oqyA3 TYR 197 HA -0.04 -0.26 0.73 -0.75 4.56 4.24 1oqyA3 TYR 197 HB2 -0.03 -0.01 0.08 -0.04 3.06 3.05 1oqyA3 TYR 197 HB3 -0.02 0.13 0.15 -0.04 2.98 3.21 1oqyA3 TYR 197 HD2 -0.02 -0.10 0.02 -0.04 7.15 7.01 1oqyA3 TYR 197 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.81 1oqyA3 LEU 198 H -0.06 0.26 -0.83 -0.55 8.37 7.19 1oqyA3 LEU 198 HA -0.36 0.11 0.83 -0.75 4.35 4.17 1oqyA3 LEU 198 HB2 -0.23 0.13 0.05 -0.04 1.64 1.55 1oqyA3 LEU 198 HB3 -0.64 -0.06 -0.12 -0.04 1.64 0.78 1oqyA3 LEU 198 HG -0.25 0.03 -0.55 -0.04 1.64 0.83 1oqyA3 LEU 198 HD13 -0.17 -0.06 -0.33 -0.04 0.93 0.33 1oqyA3 LEU 198 HD23 -0.34 -0.01 -0.08 -0.04 0.89 0.42 1oqyA3 LEU 199 H -0.09 0.22 0.17 -0.55 8.37 8.12 1oqyA3 LEU 199 HA -0.08 0.17 0.82 -0.75 4.35 4.51 1oqyA3 LEU 199 HB2 -0.04 0.10 0.21 -0.04 1.64 1.88 1oqyA3 LEU 199 HB3 0.00 0.03 0.03 -0.04 1.64 1.66 1oqyA3 LEU 199 HG 0.06 0.01 -0.00 -0.04 1.64 1.67 1oqyA3 LEU 199 HD13 0.04 0.00 0.02 -0.04 0.93 0.96 1oqyA3 LEU 199 HD23 -0.10 -0.01 -0.19 -0.04 0.89 0.56 1oqyA3 THR 200 H 0.01 0.22 0.22 -0.55 8.28 8.18 1oqyA3 THR 200 HA 0.03 -0.08 0.62 -0.75 4.39 4.20 1oqyA3 THR 200 HB 0.01 0.17 -0.06 -0.04 4.32 4.41 1oqyA3 THR 200 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 1oqyA3 GLY 201 H 0.07 0.08 0.30 -0.55 8.43 8.33 1oqyA3 GLY 201 HA2 0.02 0.05 0.39 -0.51 4.01 3.96 1oqyA3 GLY 201 HA3 0.08 -0.05 -0.07 -0.51 4.01 3.46 1oqyA3 ILE 202 H 0.12 0.00 0.01 -0.55 8.25 7.83 1oqyA3 ILE 202 HA -0.13 0.28 0.83 -0.75 4.18 4.41 1oqyA3 ILE 202 HB -0.32 0.03 0.03 -0.04 1.89 1.59 1oqyA3 ILE 202 HG12 -0.36 -0.03 -0.01 -0.04 1.49 1.05 1oqyA3 ILE 202 HG13 -0.17 0.03 -0.42 -0.04 1.21 0.61 1oqyA3 ILE 202 HG23 -0.58 -0.01 -0.05 -0.04 0.93 0.25 1oqyA3 ILE 202 HD13 -0.81 -0.01 -0.05 -0.04 0.88 -0.02 1oqyA3 PRO 203 HA 0.02 0.19 0.53 -0.51 4.44 4.67 1oqyA3 PRO 203 HB2 0.06 0.08 -0.09 -0.04 2.28 2.28 1oqyA3 PRO 203 HB3 0.09 0.02 0.00 -0.04 2.02 2.09 1oqyA3 PRO 203 HG2 0.10 0.12 -0.14 -0.04 2.03 2.06 1oqyA3 PRO 203 HG3 0.28 0.09 -0.06 -0.04 2.03 2.29 1oqyA3 PRO 203 HD2 0.14 -0.08 -0.13 -0.04 3.68 3.57 1oqyA3 PRO 203 HD3 0.29 0.11 0.12 -0.04 3.65 4.12 1oqyA3 GLY 204 H 0.05 -0.00 -0.16 -0.55 8.43 7.77 1oqyA3 GLY 204 HA2 0.02 0.09 0.45 -0.51 4.01 4.05 1oqyA3 GLY 204 HA3 0.02 0.01 0.44 -0.51 4.01 3.97 1oqyA3 SER 205 H 0.00 -0.04 -1.21 -0.55 8.46 6.66 1oqyA3 SER 205 HA -0.00 0.08 0.78 -0.75 4.49 4.60 1oqyA3 SER 205 HB2 -0.01 0.24 0.03 -0.04 3.95 4.17 1oqyA3 SER 205 HB3 -0.03 -0.01 -0.09 -0.04 3.93 3.77 1oqyA3 PRO 206 HA 0.00 0.11 0.38 -0.51 4.44 4.42 1oqyA3 PRO 206 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.20 1oqyA3 PRO 206 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1oqyA3 PRO 206 HG2 -0.00 -0.07 0.13 -0.04 2.03 2.05 1oqyA3 PRO 206 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1oqyA3 PRO 206 HD2 -0.00 0.06 0.26 -0.04 3.68 3.97 1oqyA3 PRO 206 HD3 0.00 0.32 0.17 -0.04 3.65 4.10 1oqyA3 GLU 207 H -0.00 0.08 -0.02 -0.55 8.60 8.11 1oqyA3 GLU 207 HA -0.00 0.05 0.38 -0.75 4.29 3.96 1oqyA3 GLU 207 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.19 1oqyA3 GLU 207 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 1oqyA3 GLU 207 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 1oqyA3 GLU 207 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 1oqyA3 PRO 208 HA 0.01 0.19 0.39 -0.51 4.44 4.52 1oqyA3 PRO 208 HB2 0.02 -0.09 0.27 -0.04 2.28 2.43 1oqyA3 PRO 208 HB3 0.01 0.09 0.16 -0.04 2.02 2.24 1oqyA3 PRO 208 HG2 0.01 -0.05 0.11 -0.04 2.03 2.05 1oqyA3 PRO 208 HG3 0.00 0.03 0.12 -0.04 2.03 2.15 1oqyA3 PRO 208 HD2 0.00 0.01 0.16 -0.04 3.68 3.81 1oqyA3 PRO 208 HD3 0.00 0.31 0.28 -0.04 3.65 4.20 1oqyA3 GLU 209 H -0.01 0.82 -0.04 -0.55 8.60 8.82 1oqyA3 GLU 209 HA 0.01 0.05 0.55 -0.75 4.29 4.15 1oqyA3 GLU 209 HB2 -0.02 -0.03 0.16 -0.04 2.09 2.17 1oqyA3 GLU 209 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1oqyA3 GLU 209 HG2 -0.05 0.07 0.10 -0.04 2.34 2.42 1oqyA3 GLU 209 HG3 -0.05 -0.05 0.15 -0.04 2.34 2.34 1oqyA3 HIS 210 H 0.09 0.45 -0.26 -0.55 8.41 8.14 1oqyA3 HIS 210 HA -0.03 0.23 0.80 -0.75 4.63 4.87 1oqyA3 HIS 210 HB2 -0.04 0.02 -0.09 -0.04 3.26 3.11 1oqyA3 HIS 210 HB3 -0.03 -0.02 0.11 -0.04 3.20 3.22 1oqyA3 HIS 210 HD2 -0.07 0.02 0.00 -0.04 6.97 6.88 1oqyA3 HIS 210 HE1 -0.05 -0.03 0.02 -0.04 7.75 7.65 1oqyA3 GLY 211 H 0.05 0.20 -0.34 -0.55 8.43 7.80 1oqyA3 GLY 211 HA2 0.03 0.02 0.24 -0.51 4.01 3.80 1oqyA3 GLY 211 HA3 0.03 0.19 0.80 -0.51 4.01 4.52 1oqyA3 SER 212 H 0.03 0.05 -0.03 -0.55 8.46 7.96 1oqyA3 SER 212 HA 0.00 0.02 0.40 -0.75 4.49 4.15 1oqyA3 SER 212 HB2 0.01 0.08 0.16 -0.04 3.95 4.17 1oqyA3 SER 212 HB3 0.01 0.04 0.15 -0.04 3.93 4.10 1oqyA3 VAL 213 H -0.00 0.13 0.16 -0.55 8.24 7.98 1oqyA3 VAL 213 HA -0.00 0.18 0.53 -0.75 4.13 4.09 1oqyA3 VAL 213 HB -0.00 -0.03 0.09 -0.04 2.12 2.14 1oqyA3 VAL 213 HG13 -0.00 -0.01 0.10 -0.04 0.97 1.02 1oqyA3 VAL 213 HG23 -0.00 0.03 0.01 -0.04 0.95 0.95 1oqyA3 GLN 214 H 0.00 0.04 -0.61 -0.55 8.47 7.35 1oqyA3 GLN 214 HA -0.00 -0.00 0.38 -0.75 4.36 3.98 1oqyA3 GLN 214 HB2 -0.00 -0.05 0.04 -0.04 2.15 2.10 1oqyA3 GLN 214 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 1oqyA3 GLN 214 HG2 -0.00 0.01 -0.04 -0.04 2.40 2.32 1oqyA3 GLN 214 HG3 -0.00 0.05 -0.19 -0.04 2.39 2.20 1oqyA3 GLN 214 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1oqyA3 GLN 214 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 1oqyA3 GLU 215 H -0.00 0.12 0.21 -0.55 8.60 8.38 1oqyA3 GLU 215 HA -0.00 -0.01 0.32 -0.75 4.29 3.85 1oqyA3 GLU 215 HB2 -0.00 -0.08 -0.55 -0.04 2.09 1.41 1oqyA3 GLU 215 HB3 -0.00 0.03 0.17 -0.04 1.99 2.15 1oqyA3 GLU 215 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 1oqyA3 GLU 215 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 1oqyA3 SER 216 H -0.00 0.08 -0.07 -0.55 8.46 7.93 1oqyA3 SER 216 HA -0.00 0.05 0.26 -0.75 4.49 4.04 1oqyA3 SER 216 HB2 -0.01 0.05 -0.07 -0.04 3.95 3.89 1oqyA3 SER 216 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 1oqyA3 GLN 217 H -0.01 0.13 0.18 -0.55 8.47 8.23 1oqyA3 GLN 217 HA -0.00 -0.02 0.35 -0.75 4.36 3.94 1oqyA3 GLN 217 HB2 -0.01 0.05 0.21 -0.04 2.15 2.36 1oqyA3 GLN 217 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.11 1oqyA3 GLN 217 HG2 -0.00 -0.08 0.01 -0.04 2.40 2.29 1oqyA3 GLN 217 HG3 -0.00 0.04 0.06 -0.04 2.39 2.44 1oqyA3 GLN 217 HE21 -0.01 0.03 0.06 -0.04 6.97 7.02 1oqyA3 GLN 217 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1oqyA3 VAL 218 H -0.00 0.12 0.09 -0.55 8.24 7.90 1oqyA3 VAL 218 HA -0.01 0.17 0.72 -0.75 4.13 4.26 1oqyA3 VAL 218 HB -0.01 0.07 -0.26 -0.04 2.12 1.89 1oqyA3 VAL 218 HG13 -0.00 -0.03 0.07 -0.04 0.97 0.96 1oqyA3 VAL 218 HG23 -0.00 -0.02 0.01 -0.04 0.95 0.90 1oqyA3 SER 219 H -0.00 0.13 -0.04 -0.55 8.46 8.00 1oqyA3 SER 219 HA -0.00 0.03 0.52 -0.75 4.49 4.28 1oqyA3 SER 219 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.95 1oqyA3 SER 219 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.97 1oqyA3 GLU 220 H -0.00 0.13 0.09 -0.55 8.60 8.27 1oqyA3 GLU 220 HA -0.00 0.16 0.63 -0.75 4.29 4.33 1oqyA3 GLU 220 HB2 -0.00 0.07 -0.20 -0.04 2.09 1.91 1oqyA3 GLU 220 HB3 -0.00 -0.03 0.19 -0.04 1.99 2.11 1oqyA3 GLU 220 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 1oqyA3 GLU 220 HG3 -0.00 0.15 0.02 -0.04 2.34 2.47 1oqyA3 GLN 221 H -0.00 0.10 0.01 -0.55 8.47 8.03 1oqyA3 GLN 221 HA -0.00 0.15 0.77 -0.75 4.36 4.53 1oqyA3 GLN 221 HB2 -0.00 -0.12 0.12 -0.04 2.15 2.11 1oqyA3 GLN 221 HB3 -0.00 0.07 0.05 -0.04 2.02 2.10 1oqyA3 GLN 221 HG2 -0.00 0.09 0.09 -0.04 2.40 2.54 1oqyA3 GLN 221 HG3 -0.00 -0.05 0.03 -0.04 2.39 2.33 1oqyA3 GLN 221 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.90 1oqyA3 GLN 221 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1oqyA3 PRO 222 HA -0.00 0.08 0.41 -0.51 4.44 4.42 1oqyA3 PRO 222 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 1oqyA3 PRO 222 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1oqyA3 PRO 222 HG2 -0.00 0.01 -0.00 -0.04 2.03 1.99 1oqyA3 PRO 222 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1oqyA3 PRO 222 HD2 -0.00 0.05 0.23 -0.04 3.68 3.92 1oqyA3 PRO 222 HD3 -0.00 0.25 0.27 -0.04 3.65 4.12 1oqyA3 ALA 223 H -0.00 0.20 0.19 -0.55 8.40 8.24 1oqyA3 ALA 223 HA -0.00 0.15 0.68 -0.75 4.34 4.42 1oqyA3 ALA 223 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.26 1oqyA3 THR 224 H -0.00 0.26 0.14 -0.55 8.28 8.12 1oqyA3 THR 224 HA -0.01 0.10 0.64 -0.75 4.39 4.37 1oqyA3 THR 224 HB -0.01 0.10 -0.29 -0.04 4.32 4.08 1oqyA3 THR 224 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.01 1oqyA3 GLU 225 H -0.01 0.15 0.08 -0.55 8.60 8.27 1oqyA3 GLU 225 HA -0.01 0.04 0.41 -0.75 4.29 3.98 1oqyA3 GLU 225 HB2 -0.02 -0.01 0.20 -0.04 2.09 2.22 1oqyA3 GLU 225 HB3 -0.02 0.00 0.07 -0.04 1.99 2.00 1oqyA3 GLU 225 HG2 -0.00 0.04 0.02 -0.04 2.34 2.35 1oqyA3 GLU 225 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 1oqyA3 ALA 226 H -0.01 0.23 0.20 -0.55 8.40 8.28 1oqyA3 ALA 226 HA -0.01 0.14 0.71 -0.75 4.34 4.42 1oqyA3 ALA 226 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 1oqyA3 ALA 227 H -0.00 0.15 -0.21 -0.55 8.40 7.79 1oqyA3 ALA 227 HA 0.00 0.21 0.89 -0.75 4.34 4.68 1oqyA3 ALA 227 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1oqyA3 GLY 228 H 0.00 0.14 -0.16 -0.55 8.43 7.87 1oqyA3 GLY 228 HA2 0.01 -0.01 0.35 -0.51 4.01 3.84 1oqyA3 GLY 228 HA3 0.01 0.13 0.46 -0.51 4.01 4.11 1oqyA3 GLU 229 H 0.00 0.18 0.08 -0.55 8.60 8.32 1oqyA3 GLU 229 HA 0.01 0.18 0.80 -0.75 4.29 4.53 1oqyA3 GLU 229 HB2 -0.01 0.01 -0.36 -0.04 2.09 1.69 1oqyA3 GLU 229 HB3 -0.02 0.00 -0.04 -0.04 1.99 1.90 1oqyA3 GLU 229 HG2 -0.06 0.02 -0.08 -0.04 2.34 2.17 1oqyA3 GLU 229 HG3 -0.04 -0.03 -0.16 -0.04 2.34 2.07 1oqyA3 ASN 230 H 0.04 0.17 0.18 -0.55 8.53 8.37 1oqyA3 ASN 230 HA 0.01 0.26 0.82 -0.75 4.76 5.10 1oqyA3 ASN 230 HB2 0.03 0.08 -0.04 -0.04 2.88 2.91 1oqyA3 ASN 230 HB3 0.03 0.09 -0.22 -0.04 2.79 2.64 1oqyA3 ASN 230 HD21 0.03 0.06 -0.17 -0.04 7.03 6.91 1oqyA3 ASN 230 HD22 0.04 0.05 -0.01 -0.04 7.74 7.78 1oqyA3 PRO 231 HA 0.22 0.02 0.42 -0.51 4.44 4.59 1oqyA3 PRO 231 HB2 0.15 0.12 0.00 -0.04 2.28 2.51 1oqyA3 PRO 231 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1oqyA3 PRO 231 HG2 0.01 0.09 0.15 -0.04 2.03 2.24 1oqyA3 PRO 231 HG3 0.00 0.06 0.13 -0.04 2.03 2.18 1oqyA3 PRO 231 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 1oqyA3 PRO 231 HD3 -0.01 0.17 0.16 -0.04 3.65 3.94 1oqyA3 LEU 232 H 0.42 0.25 0.27 -0.55 8.37 8.77 1oqyA3 LEU 232 HA 0.04 0.08 0.44 -0.75 4.35 4.16 1oqyA3 LEU 232 HB2 0.06 -0.06 -0.65 -0.04 1.64 0.95 1oqyA3 LEU 232 HB3 0.03 0.05 -0.15 -0.04 1.64 1.53 1oqyA3 LEU 232 HG 0.07 0.21 0.27 -0.04 1.64 2.15 1oqyA3 LEU 232 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.76 1oqyA3 LEU 232 HD23 0.15 -0.02 0.01 -0.04 0.89 0.98 1oqyA3 GLU 233 H 0.12 0.25 0.19 -0.55 8.60 8.61 1oqyA3 GLU 233 HA -0.09 0.19 0.52 -0.75 4.29 4.15 1oqyA3 GLU 233 HB2 0.08 -0.03 0.25 -0.04 2.09 2.35 1oqyA3 GLU 233 HB3 0.03 0.09 0.01 -0.04 1.99 2.09 1oqyA3 GLU 233 HG2 -0.03 0.00 -0.00 -0.04 2.34 2.27 1oqyA3 GLU 233 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1oqyA3 PHE 234 H 0.41 0.11 0.10 -0.55 8.34 8.41 1oqyA3 PHE 234 HA -0.02 0.15 0.37 -0.75 4.62 4.37 1oqyA3 PHE 234 HB2 -0.00 0.08 0.07 -0.04 3.15 3.26 1oqyA3 PHE 234 HB3 -0.01 0.03 0.15 -0.04 3.06 3.19 1oqyA3 PHE 234 HD2 0.00 -0.04 0.01 -0.04 7.28 7.21 1oqyA3 PHE 234 HE2 0.02 -0.02 -0.14 -0.04 7.38 7.19 1oqyA3 PHE 234 HZ 0.03 -0.01 -0.10 -0.04 7.32 7.19 1oqyA3 LEU 235 H -1.00 -0.01 -0.60 -0.55 8.37 6.21 1oqyA3 LEU 235 HA -0.54 0.08 0.56 -0.75 4.35 3.69 1oqyA3 LEU 235 HB2 -1.37 -0.09 -0.05 -0.04 1.64 0.09 1oqyA3 LEU 235 HB3 -0.31 0.15 -0.05 -0.04 1.64 1.39 1oqyA3 LEU 235 HG -0.25 -0.05 0.04 -0.04 1.64 1.33 1oqyA3 LEU 235 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.71 1oqyA3 LEU 235 HD23 0.13 0.02 -0.10 -0.04 0.89 0.90 1oqyA3 ARG 236 H -0.39 0.41 -0.07 -0.55 8.46 7.86 1oqyA3 ARG 236 HA -1.41 -0.01 0.33 -0.75 4.34 2.49 1oqyA3 ARG 236 HB2 -0.54 0.10 0.20 -0.04 1.90 1.62 1oqyA3 ARG 236 HB3 -0.35 0.04 0.15 -0.04 1.80 1.60 1oqyA3 ARG 236 HG2 -0.97 0.03 0.09 -0.04 1.67 0.77 1oqyA3 ARG 236 HG3 -0.79 -0.02 0.03 -0.04 1.67 0.85 1oqyA3 ARG 236 HD2 -0.24 0.00 -0.00 -0.04 3.22 2.93 1oqyA3 ARG 236 HD3 -0.24 -0.04 -0.04 -0.04 3.22 2.86 1oqyA3 ASP 237 H -0.21 0.12 -0.71 -0.55 8.40 7.05 1oqyA3 ASP 237 HA -0.09 0.16 0.72 -0.75 4.63 4.66 1oqyA3 ASP 237 HB2 -0.08 -0.00 -0.01 -0.04 2.71 2.57 1oqyA3 ASP 237 HB3 -0.05 0.01 -0.01 -0.04 2.70 2.62 1oqyA3 GLN 238 H -0.12 0.05 -0.23 -0.55 8.47 7.62 1oqyA3 GLN 238 HA 0.00 0.08 0.45 -0.75 4.36 4.14 1oqyA3 GLN 238 HB2 -0.11 0.03 0.34 -0.04 2.15 2.37 1oqyA3 GLN 238 HB3 -0.00 -0.24 0.15 -0.04 2.02 1.89 1oqyA3 GLN 238 HG2 0.02 0.04 0.12 -0.04 2.40 2.54 1oqyA3 GLN 238 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.34 1oqyA3 GLN 238 HE21 0.05 0.05 0.07 -0.04 6.97 7.10 1oqyA3 GLN 238 HE22 0.05 -0.02 0.05 -0.04 7.69 7.73 1oqyA3 PRO 239 HA 0.02 0.16 0.41 -0.51 4.44 4.53 1oqyA3 PRO 239 HB2 0.02 0.02 0.00 -0.04 2.28 2.28 1oqyA3 PRO 239 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 1oqyA3 PRO 239 HG2 0.02 -0.00 0.08 -0.04 2.03 2.08 1oqyA3 PRO 239 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1oqyA3 PRO 239 HD2 0.02 0.05 0.26 -0.04 3.68 3.97 1oqyA3 PRO 239 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 1oqyA3 GLN 240 H 0.03 0.12 -0.23 -0.55 8.47 7.84 1oqyA3 GLN 240 HA 0.02 0.08 0.36 -0.75 4.36 4.07 1oqyA3 GLN 240 HB2 0.03 -0.02 0.10 -0.04 2.15 2.22 1oqyA3 GLN 240 HB3 0.05 0.05 -0.06 -0.04 2.02 2.02 1oqyA3 GLN 240 HG2 0.03 0.01 0.00 -0.04 2.40 2.40 1oqyA3 GLN 240 HG3 0.03 -0.00 0.01 -0.04 2.39 2.39 1oqyA3 GLN 240 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 1oqyA3 GLN 240 HE22 0.05 0.03 -0.05 -0.04 7.69 7.69 1oqyA3 PHE 241 H 0.14 0.20 -0.12 -0.55 8.34 7.99 1oqyA3 PHE 241 HA -0.01 -0.02 0.28 -0.75 4.62 4.12 1oqyA3 PHE 241 HB2 -0.09 -0.14 -0.15 -0.04 3.15 2.73 1oqyA3 PHE 241 HB3 -0.11 0.32 -0.01 -0.04 3.06 3.22 1oqyA3 PHE 241 HD2 -0.14 -0.00 -0.32 -0.04 7.28 6.78 1oqyA3 PHE 241 HE2 -0.84 0.05 -0.10 -0.04 7.38 6.44 1oqyA3 PHE 241 HZ -0.43 0.02 -0.20 -0.04 7.32 6.67 1oqyA3 GLN 242 H 0.14 0.29 -0.60 -0.55 8.47 7.75 1oqyA3 GLN 242 HA 0.13 0.11 0.36 -0.75 4.36 4.20 1oqyA3 GLN 242 HB2 0.05 0.05 0.13 -0.04 2.15 2.34 1oqyA3 GLN 242 HB3 0.03 -0.06 -0.03 -0.04 2.02 1.92 1oqyA3 GLN 242 HG2 0.03 0.03 -0.07 -0.04 2.40 2.34 1oqyA3 GLN 242 HG3 0.04 -0.06 0.01 -0.04 2.39 2.34 1oqyA3 GLN 242 HE21 0.10 0.47 -0.15 -0.04 6.97 7.35 1oqyA3 GLN 242 HE22 0.05 0.42 -0.24 -0.04 7.69 7.88 1oqyA3 ASN 243 H 0.01 0.56 -0.25 -0.55 8.53 8.30 1oqyA3 ASN 243 HA -0.02 -0.00 0.47 -0.75 4.76 4.46 1oqyA3 ASN 243 HB2 -0.00 0.25 0.24 -0.04 2.88 3.33 1oqyA3 ASN 243 HB3 -0.02 0.01 0.07 -0.04 2.79 2.80 1oqyA3 ASN 243 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1oqyA3 ASN 243 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.70 1oqyA3 MET 244 H -0.12 0.38 -0.54 -0.55 8.47 7.64 1oqyA3 MET 244 HA -0.11 -0.01 0.53 -0.75 4.52 4.18 1oqyA3 MET 244 HB2 -0.28 0.03 0.14 -0.04 2.15 2.00 1oqyA3 MET 244 HB3 -0.54 0.08 -0.00 -0.04 2.03 1.53 1oqyA3 MET 244 HG2 -0.08 -0.01 0.08 -0.04 2.63 2.58 1oqyA3 MET 244 HG3 -0.06 -0.10 -0.04 -0.04 2.56 2.32 1oqyA3 MET 244 HE3 0.02 -0.04 -0.09 -0.04 2.10 1.95 1oqyA3 ARG 245 H -0.15 0.34 -0.24 -0.55 8.46 7.86 1oqyA3 ARG 245 HA -0.12 0.28 0.84 -0.75 4.34 4.59 1oqyA3 ARG 245 HB2 -0.11 -0.02 0.06 -0.04 1.90 1.79 1oqyA3 ARG 245 HB3 0.01 -0.01 0.08 -0.04 1.80 1.84 1oqyA3 ARG 245 HG2 -0.01 -0.00 0.19 -0.04 1.67 1.81 1oqyA3 ARG 245 HG3 0.01 0.04 0.14 -0.04 1.67 1.82 1oqyA3 ARG 245 HD2 0.05 0.07 -0.07 -0.04 3.22 3.23 1oqyA3 ARG 245 HD3 0.12 -0.06 -0.02 -0.04 3.22 3.22 1oqyA3 GLN 246 H -0.05 0.12 -0.17 -0.55 8.47 7.82 1oqyA3 GLN 246 HA -0.02 0.21 0.85 -0.75 4.36 4.65 1oqyA3 GLN 246 HB2 -0.01 0.19 0.08 -0.04 2.15 2.37 1oqyA3 GLN 246 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.98 1oqyA3 GLN 246 HG2 -0.01 0.03 0.09 -0.04 2.40 2.48 1oqyA3 GLN 246 HG3 -0.00 -0.01 -0.00 -0.04 2.39 2.33 1oqyA3 GLN 246 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 1oqyA3 GLN 246 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.56 1oqyA3 VAL 247 H -0.04 0.41 0.09 -0.55 8.24 8.16 1oqyA3 VAL 247 HA -0.02 0.07 0.52 -0.75 4.13 3.95 1oqyA3 VAL 247 HB -0.02 0.09 0.26 -0.04 2.12 2.41 1oqyA3 VAL 247 HG13 -0.03 -0.09 -0.04 -0.04 0.97 0.77 1oqyA3 VAL 247 HG23 -0.01 -0.03 0.06 -0.04 0.95 0.93 1oqyA3 ILE 248 H -0.05 0.19 -0.36 -0.55 8.25 7.49 1oqyA3 ILE 248 HA -0.02 0.15 0.44 -0.75 4.18 3.99 1oqyA3 ILE 248 HB -0.06 0.25 0.03 -0.04 1.89 2.07 1oqyA3 ILE 248 HG12 -0.05 0.07 0.09 -0.04 1.49 1.56 1oqyA3 ILE 248 HG13 -0.03 -0.17 0.08 -0.04 1.21 1.05 1oqyA3 ILE 248 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.65 1oqyA3 ILE 248 HD13 -0.05 -0.02 -0.16 -0.04 0.88 0.62 1oqyA3 GLN 249 H -0.03 0.15 -0.68 -0.55 8.47 7.37 1oqyA3 GLN 249 HA -0.01 0.04 0.27 -0.75 4.36 3.91 1oqyA3 GLN 249 HB2 -0.01 0.19 0.02 -0.04 2.15 2.31 1oqyA3 GLN 249 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.97 1oqyA3 GLN 249 HG2 -0.02 0.03 -0.04 -0.04 2.40 2.33 1oqyA3 GLN 249 HG3 -0.01 -0.02 0.15 -0.04 2.39 2.47 1oqyA3 GLN 249 HE21 -0.02 0.13 0.06 -0.04 6.97 7.10 1oqyA3 GLN 249 HE22 -0.01 -0.04 0.08 -0.04 7.69 7.68 1oqyA3 GLN 250 H -0.01 0.24 -0.77 -0.55 8.47 7.38 1oqyA3 GLN 250 HA -0.01 0.11 0.72 -0.75 4.36 4.43 1oqyA3 GLN 250 HB2 -0.01 0.11 0.11 -0.04 2.15 2.32 1oqyA3 GLN 250 HB3 -0.01 -0.07 0.00 -0.04 2.02 1.90 1oqyA3 GLN 250 HG2 -0.01 0.05 -0.07 -0.04 2.40 2.33 1oqyA3 GLN 250 HG3 -0.01 -0.01 -0.00 -0.04 2.39 2.33 1oqyA3 GLN 250 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1oqyA3 GLN 250 HE22 -0.00 -0.05 0.02 -0.04 7.69 7.62 1oqyA3 ASN 251 H -0.01 0.30 -0.11 -0.55 8.53 8.16 1oqyA3 ASN 251 HA -0.01 0.15 0.69 -0.75 4.76 4.84 1oqyA3 ASN 251 HB2 -0.01 0.05 -0.04 -0.04 2.88 2.84 1oqyA3 ASN 251 HB3 -0.01 -0.26 0.04 -0.04 2.79 2.52 1oqyA3 ASN 251 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.87 1oqyA3 ASN 251 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.69 1oqyA3 PRO 252 HA -0.01 0.17 0.51 -0.51 4.44 4.60 1oqyA3 PRO 252 HB2 -0.00 0.01 0.06 -0.04 2.28 2.30 1oqyA3 PRO 252 HB3 -0.00 0.10 0.11 -0.04 2.02 2.18 1oqyA3 PRO 252 HG2 -0.00 -0.00 0.04 -0.04 2.03 2.02 1oqyA3 PRO 252 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 1oqyA3 PRO 252 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 1oqyA3 PRO 252 HD3 -0.01 0.26 0.09 -0.04 3.65 3.95 1oqyA3 ALA 253 H -0.01 0.12 -0.35 -0.55 8.40 7.62 1oqyA3 ALA 253 HA -0.00 0.14 0.55 -0.75 4.34 4.27 1oqyA3 ALA 253 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 1oqyA3 LEU 254 H -0.01 0.31 -0.32 -0.55 8.37 7.80 1oqyA3 LEU 254 HA -0.01 0.03 0.44 -0.75 4.35 4.05 1oqyA3 LEU 254 HB2 -0.01 0.30 0.09 -0.04 1.64 1.98 1oqyA3 LEU 254 HB3 -0.02 -0.02 -0.12 -0.04 1.64 1.44 1oqyA3 LEU 254 HG -0.01 -0.05 0.01 -0.04 1.64 1.54 1oqyA3 LEU 254 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1oqyA3 LEU 254 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 1oqyA3 LEU 255 H -0.01 0.21 -0.35 -0.55 8.37 7.67 1oqyA3 LEU 255 HA -0.02 0.04 0.38 -0.75 4.35 4.00 1oqyA3 LEU 255 HB2 -0.01 0.08 0.15 -0.04 1.64 1.83 1oqyA3 LEU 255 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 1oqyA3 LEU 255 HG -0.01 0.01 0.09 -0.04 1.64 1.69 1oqyA3 LEU 255 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 1oqyA3 LEU 255 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 1oqyA3 PRO 256 HA -0.01 0.07 0.38 -0.51 4.44 4.36 1oqyA3 PRO 256 HB2 -0.01 0.03 -0.05 -0.04 2.28 2.21 1oqyA3 PRO 256 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1oqyA3 PRO 256 HG2 -0.01 0.21 0.12 -0.04 2.03 2.31 1oqyA3 PRO 256 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 1oqyA3 PRO 256 HD2 -0.01 -0.07 -0.61 -0.04 3.68 2.95 1oqyA3 PRO 256 HD3 -0.00 0.19 0.11 -0.04 3.65 3.91 1oqyA3 ALA 257 H -0.01 0.41 -0.23 -0.55 8.40 8.02 1oqyA3 ALA 257 HA -0.01 0.03 0.33 -0.75 4.34 3.93 1oqyA3 ALA 257 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1oqyA3 LEU 258 H -0.01 0.73 -0.25 -0.55 8.37 8.29 1oqyA3 LEU 258 HA -0.01 -0.11 0.62 -0.75 4.35 4.10 1oqyA3 LEU 258 HB2 -0.01 0.22 0.18 -0.04 1.64 1.99 1oqyA3 LEU 258 HB3 -0.01 -0.15 0.06 -0.04 1.64 1.50 1oqyA3 LEU 258 HG -0.02 0.28 0.08 -0.04 1.64 1.94 1oqyA3 LEU 258 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.77 1oqyA3 LEU 258 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 1oqyA3 LEU 259 H -0.01 0.73 0.01 -0.55 8.37 8.56 1oqyA3 LEU 259 HA -0.06 -0.09 0.30 -0.75 4.35 3.75 1oqyA3 LEU 259 HB2 -0.02 0.13 0.14 -0.04 1.64 1.85 1oqyA3 LEU 259 HB3 -0.03 0.10 0.12 -0.04 1.64 1.79 1oqyA3 LEU 259 HG -0.09 0.01 -0.06 -0.04 1.64 1.46 1oqyA3 LEU 259 HD13 -0.23 -0.02 0.00 -0.04 0.93 0.63 1oqyA3 LEU 259 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1oqyA3 GLN 260 H -0.02 0.25 -0.95 -0.55 8.47 7.20 1oqyA3 GLN 260 HA -0.02 0.12 0.68 -0.75 4.36 4.38 1oqyA3 GLN 260 HB2 -0.02 0.13 -0.01 -0.04 2.15 2.22 1oqyA3 GLN 260 HB3 -0.01 0.02 -0.06 -0.04 2.02 1.93 1oqyA3 GLN 260 HG2 -0.02 0.01 0.03 -0.04 2.40 2.38 1oqyA3 GLN 260 HG3 -0.01 -0.04 -0.03 -0.04 2.39 2.26 1oqyA3 GLN 260 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.92 1oqyA3 GLN 260 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.63 1oqyA3 GLN 261 H -0.01 0.15 -0.11 -0.55 8.47 7.96 1oqyA3 GLN 261 HA -0.00 0.20 0.82 -0.75 4.36 4.62 1oqyA3 GLN 261 HB2 -0.00 0.04 0.05 -0.04 2.15 2.19 1oqyA3 GLN 261 HB3 -0.00 -0.07 0.32 -0.04 2.02 2.23 1oqyA3 GLN 261 HG2 0.00 -0.03 -0.16 -0.04 2.40 2.17 1oqyA3 GLN 261 HG3 0.00 0.02 -0.02 -0.04 2.39 2.34 1oqyA3 GLN 261 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1oqyA3 GLN 261 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1oqyA3 LEU 262 H -0.00 0.08 0.27 -0.55 8.37 8.17 1oqyA3 LEU 262 HA 0.01 0.08 0.42 -0.75 4.35 4.11 1oqyA3 LEU 262 HB2 0.00 0.02 0.17 -0.04 1.64 1.79 1oqyA3 LEU 262 HB3 0.01 -0.09 0.10 -0.04 1.64 1.62 1oqyA3 LEU 262 HG 0.02 0.01 0.03 -0.04 1.64 1.65 1oqyA3 LEU 262 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 1oqyA3 LEU 262 HD23 0.03 -0.04 -0.28 -0.04 0.89 0.56 1oqyA3 GLY 263 H 0.01 0.22 -0.23 -0.55 8.43 7.88 1oqyA3 GLY 263 HA2 0.05 -0.03 0.27 -0.51 4.01 3.79 1oqyA3 GLY 263 HA3 -0.03 0.04 0.17 -0.51 4.01 3.69 1oqyA3 GLN 264 H -0.01 0.11 -1.23 -0.55 8.47 6.80 1oqyA3 GLN 264 HA -0.02 0.04 0.52 -0.75 4.36 4.15 1oqyA3 GLN 264 HB2 -0.02 0.10 -0.26 -0.04 2.15 1.92 1oqyA3 GLN 264 HB3 -0.01 0.23 -0.40 -0.04 2.02 1.80 1oqyA3 GLN 264 HG2 -0.01 -0.07 0.10 -0.04 2.40 2.38 1oqyA3 GLN 264 HG3 -0.02 -0.08 0.05 -0.04 2.39 2.30 1oqyA3 GLN 264 HE21 -0.02 -0.02 0.04 -0.04 6.97 6.92 1oqyA3 GLN 264 HE22 -0.02 -0.07 0.05 -0.04 7.69 7.62 1oqyA3 GLU 265 H 0.01 0.59 -0.41 -0.55 8.60 8.25 1oqyA3 GLU 265 HA 0.02 0.08 0.56 -0.75 4.29 4.19 1oqyA3 GLU 265 HB2 0.02 0.17 0.28 -0.04 2.09 2.52 1oqyA3 GLU 265 HB3 0.04 -0.11 0.04 -0.04 1.99 1.92 1oqyA3 GLU 265 HG2 0.03 -0.08 0.05 -0.04 2.34 2.30 1oqyA3 GLU 265 HG3 0.02 0.02 0.10 -0.04 2.34 2.45 1oqyA3 ASN 266 H 0.04 0.24 -0.27 -0.55 8.53 7.98 1oqyA3 ASN 266 HA 0.06 0.26 0.93 -0.75 4.76 5.25 1oqyA3 ASN 266 HB2 0.09 0.05 -0.07 -0.04 2.88 2.91 1oqyA3 ASN 266 HB3 0.11 -0.12 0.12 -0.04 2.79 2.86 1oqyA3 ASN 266 HD21 0.42 -0.04 -0.04 -0.04 7.03 7.32 1oqyA3 ASN 266 HD22 0.35 0.04 -0.02 -0.04 7.74 8.06 1oqyA3 PRO 267 HA 0.01 0.12 0.45 -0.51 4.44 4.52 1oqyA3 PRO 267 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 1oqyA3 PRO 267 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 1oqyA3 PRO 267 HG2 0.02 0.00 0.05 -0.04 2.03 2.07 1oqyA3 PRO 267 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 1oqyA3 PRO 267 HD2 0.04 0.07 0.25 -0.04 3.68 4.00 1oqyA3 PRO 267 HD3 0.03 0.33 0.09 -0.04 3.65 4.05 1oqyA3 GLN 268 H 0.07 0.14 -0.27 -0.55 8.47 7.86 1oqyA3 GLN 268 HA 0.03 0.10 0.38 -0.75 4.36 4.11 1oqyA3 GLN 268 HB2 0.15 -0.04 0.06 -0.04 2.15 2.28 1oqyA3 GLN 268 HB3 0.16 -0.00 -0.04 -0.04 2.02 2.09 1oqyA3 GLN 268 HG2 -0.01 0.04 0.06 -0.04 2.40 2.45 1oqyA3 GLN 268 HG3 0.01 0.01 0.04 -0.04 2.39 2.40 1oqyA3 GLN 268 HE21 -0.13 0.02 -0.01 -0.04 6.97 6.81 1oqyA3 GLN 268 HE22 -0.32 0.01 -0.03 -0.04 7.69 7.31 1oqyA3 LEU 269 H 0.10 0.17 -0.33 -0.55 8.37 7.77 1oqyA3 LEU 269 HA 0.06 0.27 0.75 -0.75 4.35 4.67 1oqyA3 LEU 269 HB2 0.13 -0.08 -0.02 -0.04 1.64 1.62 1oqyA3 LEU 269 HB3 0.06 0.16 0.09 -0.04 1.64 1.91 1oqyA3 LEU 269 HG 0.07 -0.09 0.10 -0.04 1.64 1.68 1oqyA3 LEU 269 HD13 0.22 0.02 0.01 -0.04 0.93 1.14 1oqyA3 LEU 269 HD23 0.01 0.03 -0.06 -0.04 0.89 0.83 1oqyA3 LEU 270 H 0.01 0.26 -0.02 -0.55 8.37 8.07 1oqyA3 LEU 270 HA -0.07 0.06 0.42 -0.75 4.35 4.01 1oqyA3 LEU 270 HB2 -0.01 0.12 0.23 -0.04 1.64 1.94 1oqyA3 LEU 270 HB3 -0.01 0.01 0.09 -0.04 1.64 1.68 1oqyA3 LEU 270 HG -0.02 0.04 0.01 -0.04 1.64 1.62 1oqyA3 LEU 270 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.83 1oqyA3 LEU 270 HD23 -0.06 0.05 0.02 -0.04 0.89 0.86 1oqyA3 GLN 271 H -0.00 0.48 -0.13 -0.55 8.47 8.27 1oqyA3 GLN 271 HA -0.00 0.03 0.36 -0.75 4.36 4.00 1oqyA3 GLN 271 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.16 1oqyA3 GLN 271 HB3 -0.00 0.00 0.11 -0.04 2.02 2.10 1oqyA3 GLN 271 HG2 0.00 0.20 0.08 -0.04 2.40 2.65 1oqyA3 GLN 271 HG3 -0.01 -0.06 -0.18 -0.04 2.39 2.09 1oqyA3 GLN 271 HE21 -0.01 0.25 0.10 -0.04 6.97 7.27 1oqyA3 GLN 271 HE22 -0.01 -0.07 0.02 -0.04 7.69 7.58 1oqyA3 GLN 272 H -0.03 0.21 -0.89 -0.55 8.47 7.21 1oqyA3 GLN 272 HA -0.10 0.11 0.69 -0.75 4.36 4.31 1oqyA3 GLN 272 HB2 -0.07 0.16 0.25 -0.04 2.15 2.46 1oqyA3 GLN 272 HB3 -0.36 -0.09 0.05 -0.04 2.02 1.58 1oqyA3 GLN 272 HG2 -0.06 -0.01 -0.05 -0.04 2.40 2.25 1oqyA3 GLN 272 HG3 -0.09 0.11 0.11 -0.04 2.39 2.49 1oqyA3 GLN 272 HE21 -0.23 -0.01 -0.02 -0.04 6.97 6.67 1oqyA3 GLN 272 HE22 -0.17 -0.02 -0.01 -0.04 7.69 7.45 1oqyA3 ILE 273 H -0.05 0.78 0.19 -0.55 8.25 8.62 1oqyA3 ILE 273 HA 0.03 -0.08 0.26 -0.75 4.18 3.64 1oqyA3 ILE 273 HB -0.26 -0.05 0.04 -0.04 1.89 1.58 1oqyA3 ILE 273 HG12 -0.10 0.07 0.32 -0.04 1.49 1.74 1oqyA3 ILE 273 HG13 -0.07 0.02 -0.06 -0.04 1.21 1.06 1oqyA3 ILE 273 HG23 -0.36 -0.02 -0.05 -0.04 0.93 0.46 1oqyA3 ILE 273 HD13 -0.16 -0.01 -0.03 -0.04 0.88 0.64 1oqyA3 SER 274 H 0.00 0.40 -0.43 -0.55 8.46 7.89 1oqyA3 SER 274 HA 0.00 0.03 0.34 -0.75 4.49 4.11 1oqyA3 SER 274 HB2 0.00 0.08 0.07 -0.04 3.95 4.06 1oqyA3 SER 274 HB3 0.03 0.09 -0.03 -0.04 3.93 3.98 1oqyA3 ARG 275 H 0.15 0.36 -0.42 -0.55 8.46 7.99 1oqyA3 ARG 275 HA 0.04 0.17 0.89 -0.75 4.34 4.69 1oqyA3 ARG 275 HB2 0.16 0.04 0.05 -0.04 1.90 2.11 1oqyA3 ARG 275 HB3 0.17 -0.01 0.02 -0.04 1.80 1.94 1oqyA3 ARG 275 HG2 0.02 0.02 0.12 -0.04 1.67 1.79 1oqyA3 ARG 275 HG3 0.05 -0.00 -0.04 -0.04 1.67 1.64 1oqyA3 ARG 275 HD2 0.05 -0.01 0.02 -0.04 3.22 3.24 1oqyA3 ARG 275 HD3 0.03 -0.01 0.03 -0.04 3.22 3.24 1oqyA3 HIS 276 H 0.25 0.40 0.10 -0.55 8.41 8.62 1oqyA3 HIS 276 HA 0.06 0.15 0.89 -0.75 4.63 4.97 1oqyA3 HIS 276 HB2 0.07 0.10 -0.23 -0.04 3.26 3.17 1oqyA3 HIS 276 HB3 0.11 -0.11 0.10 -0.04 3.20 3.26 1oqyA3 HIS 276 HD2 0.06 -0.03 -0.02 -0.04 6.97 6.93 1oqyA3 HIS 276 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 1oqyA3 GLN 277 H 0.08 0.45 -0.10 -0.55 8.47 8.36 1oqyA3 GLN 277 HA 0.08 -0.03 0.41 -0.75 4.36 4.07 1oqyA3 GLN 277 HB2 0.03 0.28 0.14 -0.04 2.15 2.56 1oqyA3 GLN 277 HB3 0.04 -0.02 -0.07 -0.04 2.02 1.93 1oqyA3 GLN 277 HG2 0.01 -0.05 0.05 -0.04 2.40 2.36 1oqyA3 GLN 277 HG3 -0.06 -0.05 0.06 -0.04 2.39 2.29 1oqyA3 GLN 277 HE21 -0.01 0.28 -0.05 -0.04 6.97 7.16 1oqyA3 GLN 277 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.58 1oqyA3 GLU 278 H 0.06 0.11 -0.61 -0.55 8.60 7.61 1oqyA3 GLU 278 HA 0.06 0.10 0.44 -0.75 4.29 4.14 1oqyA3 GLU 278 HB2 0.01 0.00 0.05 -0.04 2.09 2.12 1oqyA3 GLU 278 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 1oqyA3 GLU 278 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 1oqyA3 GLU 278 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.24 1oqyA3 GLN 279 H 0.09 0.14 -0.06 -0.55 8.47 8.09 1oqyA3 GLN 279 HA 0.06 0.11 0.50 -0.75 4.36 4.28 1oqyA3 GLN 279 HB2 0.13 0.01 0.18 -0.04 2.15 2.44 1oqyA3 GLN 279 HB3 0.10 0.03 -0.01 -0.04 2.02 2.10 1oqyA3 GLN 279 HG2 0.03 0.03 -0.01 -0.04 2.40 2.40 1oqyA3 GLN 279 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.37 1oqyA3 GLN 279 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1oqyA3 GLN 279 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1oqyA3 PHE 280 H 0.29 0.68 -0.03 -0.55 8.34 8.73 1oqyA3 PHE 280 HA 0.18 0.07 0.39 -0.75 4.62 4.50 1oqyA3 PHE 280 HB2 0.13 -0.01 0.01 -0.04 3.15 3.25 1oqyA3 PHE 280 HB3 0.09 -0.02 0.10 -0.04 3.06 3.19 1oqyA3 PHE 280 HD2 0.10 0.02 -0.21 -0.04 7.28 7.15 1oqyA3 PHE 280 HE2 0.06 -0.02 -0.07 -0.04 7.38 7.31 1oqyA3 PHE 280 HZ -0.10 -0.05 -0.06 -0.04 7.32 7.07 1oqyA3 ILE 281 H 0.32 0.42 -0.12 -0.55 8.25 8.32 1oqyA3 ILE 281 HA 0.17 0.02 0.40 -0.75 4.18 4.01 1oqyA3 ILE 281 HB 0.11 0.13 0.16 -0.04 1.89 2.26 1oqyA3 ILE 281 HG12 0.18 -0.06 0.04 -0.04 1.49 1.61 1oqyA3 ILE 281 HG13 0.25 -0.04 0.18 -0.04 1.21 1.56 1oqyA3 ILE 281 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.87 1oqyA3 ILE 281 HD13 0.06 -0.02 0.01 -0.04 0.88 0.89 1oqyA3 GLN 282 H 0.09 0.29 -0.46 -0.55 8.47 7.85 1oqyA3 GLN 282 HA 0.03 -0.02 0.40 -0.75 4.36 4.01 1oqyA3 GLN 282 HB2 0.05 0.11 0.26 -0.04 2.15 2.52 1oqyA3 GLN 282 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 1oqyA3 GLN 282 HG2 0.04 -0.06 0.08 -0.04 2.40 2.42 1oqyA3 GLN 282 HG3 0.03 -0.06 0.04 -0.04 2.39 2.36 1oqyA3 GLN 282 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1oqyA3 GLN 282 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 1oqyA3 MET 283 H 0.04 0.30 -0.50 -0.55 8.47 7.76 1oqyA3 MET 283 HA 0.02 0.39 0.59 -0.75 4.52 4.77 1oqyA3 MET 283 HB2 0.03 0.12 0.21 -0.04 2.15 2.47 1oqyA3 MET 283 HB3 0.04 -0.07 0.01 -0.04 2.03 1.98 1oqyA3 MET 283 HG2 -0.03 0.03 0.04 -0.04 2.63 2.64 1oqyA3 MET 283 HG3 0.00 0.13 0.05 -0.04 2.56 2.70 1oqyA3 MET 283 HE3 -0.06 0.04 -0.11 -0.04 2.10 1.92 1oqyA3 LEU 284 H -0.03 0.30 -0.16 -0.55 8.37 7.94 1oqyA3 LEU 284 HA -0.16 0.01 0.34 -0.75 4.35 3.78 1oqyA3 LEU 284 HB2 -0.17 0.03 0.17 -0.04 1.64 1.63 1oqyA3 LEU 284 HB3 -0.09 -0.01 -0.02 -0.04 1.64 1.48 1oqyA3 LEU 284 HG -0.34 0.14 -0.30 -0.04 1.64 1.10 1oqyA3 LEU 284 HD13 -1.39 0.00 -0.09 -0.04 0.93 -0.59 1oqyA3 LEU 284 HD23 -0.06 -0.04 0.00 -0.04 0.89 0.75 1oqyA3 ASN 285 H -0.01 0.19 -0.41 -0.55 8.53 7.76 1oqyA3 ASN 285 HA -0.01 0.15 0.79 -0.75 4.76 4.93 1oqyA3 ASN 285 HB2 0.00 0.07 0.09 -0.04 2.88 3.00 1oqyA3 ASN 285 HB3 -0.00 -0.04 -0.05 -0.04 2.79 2.66 1oqyA3 ASN 285 HD21 0.00 0.07 -0.06 -0.04 7.03 7.00 1oqyA3 ASN 285 HD22 -0.01 -0.06 -0.07 -0.04 7.74 7.56 1oqyA3 GLU 286 H 0.01 0.31 -0.05 -0.55 8.60 8.33 1oqyA3 GLU 286 HA 0.00 0.12 0.87 -0.75 4.29 4.52 1oqyA3 GLU 286 HB2 0.01 -0.12 0.17 -0.04 2.09 2.10 1oqyA3 GLU 286 HB3 0.00 -0.02 0.17 -0.04 1.99 2.11 1oqyA3 GLU 286 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 1oqyA3 GLU 286 HG3 0.00 -0.11 0.01 -0.04 2.34 2.20 1oqyA3 PRO 287 HA 0.00 0.16 0.46 -0.51 4.44 4.55 1oqyA3 PRO 287 HB2 -0.01 0.01 -0.08 -0.04 2.28 2.16 1oqyA3 PRO 287 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1oqyA3 PRO 287 HG2 -0.01 0.01 0.08 -0.04 2.03 2.08 1oqyA3 PRO 287 HG3 -0.00 0.00 0.06 -0.04 2.03 2.05 1oqyA3 PRO 287 HD2 -0.00 -0.01 0.26 -0.04 3.68 3.89 1oqyA3 PRO 287 HD3 0.00 0.33 0.08 -0.04 3.65 4.01 1oqyA3 PRO 288 HA -0.02 0.03 0.46 -0.51 4.44 4.39 1oqyA3 PRO 288 HB2 -0.04 -0.02 0.10 -0.04 2.28 2.28 1oqyA3 PRO 288 HB3 -0.04 0.02 0.11 -0.04 2.02 2.08 1oqyA3 PRO 288 HG2 -0.05 -0.01 0.18 -0.04 2.03 2.10 1oqyA3 PRO 288 HG3 -0.07 0.01 0.11 -0.04 2.03 2.04 1oqyA3 PRO 288 HD2 -0.03 0.08 0.21 -0.04 3.68 3.90 1oqyA3 PRO 288 HD3 -0.03 0.22 0.26 -0.04 3.65 4.06 1oqyA3 GLY 289 H -0.02 0.18 0.15 -0.55 8.43 8.19 1oqyA3 GLY 289 HA2 -0.03 -0.08 0.38 -0.51 4.01 3.78 1oqyA3 GLY 289 HA3 -0.03 0.20 0.87 -0.51 4.01 4.54 1oqyA3 GLU 290 H -0.03 0.09 0.11 -0.55 8.60 8.22 1oqyA3 GLU 290 HA -0.02 0.32 0.82 -0.75 4.29 4.66 1oqyA3 GLU 290 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 1oqyA3 GLU 290 HB3 -0.02 0.03 0.16 -0.04 1.99 2.12 1oqyA3 GLU 290 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.28 1oqyA3 GLU 290 HG3 -0.01 0.20 -0.18 -0.04 2.34 2.31 1oqyA3 LEU 291 H -0.02 0.15 -0.25 -0.55 8.37 7.70 1oqyA3 LEU 291 HA -0.02 0.02 0.26 -0.75 4.35 3.86 1oqyA3 LEU 291 HB2 -0.02 0.15 -0.58 -0.04 1.64 1.16 1oqyA3 LEU 291 HB3 -0.02 -0.04 0.21 -0.04 1.64 1.75 1oqyA3 LEU 291 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 1oqyA3 LEU 291 HD13 -0.01 0.03 -0.14 -0.04 0.93 0.76 1oqyA3 LEU 291 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1oqyA3 ALA 292 H -0.03 -0.00 -0.34 -0.55 8.40 7.48 1oqyA3 ALA 292 HA -0.03 0.12 0.60 -0.75 4.34 4.28 1oqyA3 ALA 292 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1oqyA3 ASP 293 H -0.03 0.28 -0.24 -0.55 8.40 7.87 1oqyA3 ASP 293 HA -0.04 0.22 0.66 -0.75 4.63 4.72 1oqyA3 ASP 293 HB2 -0.05 0.07 -0.37 -0.04 2.71 2.32 1oqyA3 ASP 293 HB3 -0.03 -0.09 -0.06 -0.04 2.70 2.48 1oqyA3 ILE 294 H -0.02 0.11 0.03 -0.55 8.25 7.82 1oqyA3 ILE 294 HA -0.01 0.19 0.63 -0.75 4.18 4.23 1oqyA3 ILE 294 HB -0.01 0.01 0.17 -0.04 1.89 2.01 1oqyA3 ILE 294 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.46 1oqyA3 ILE 294 HG13 -0.02 -0.11 -0.05 -0.04 1.21 0.99 1oqyA3 ILE 294 HG23 -0.01 0.01 0.12 -0.04 0.93 1.01 1oqyA3 ILE 294 HD13 -0.01 0.01 0.02 -0.04 0.88 0.85 1oqyA3 SER 295 H -0.02 0.25 -0.74 -0.55 8.46 7.42 1oqyA3 SER 295 HA -0.01 0.09 0.48 -0.75 4.49 4.30 1oqyA3 SER 295 HB2 -0.01 -0.01 0.00 -0.04 3.95 3.89 1oqyA3 SER 295 HB3 -0.01 0.18 -0.05 -0.04 3.93 4.00 1oqyA3 ASP 296 H -0.02 0.07 0.02 -0.55 8.40 7.93 1oqyA3 ASP 296 HA -0.01 0.11 0.66 -0.75 4.63 4.63 1oqyA3 ASP 296 HB2 -0.02 -0.06 0.08 -0.04 2.71 2.67 1oqyA3 ASP 296 HB3 -0.02 0.07 -0.06 -0.04 2.70 2.65 1oqyA3 VAL 297 H -0.01 0.15 0.14 -0.55 8.24 7.97 1oqyA3 VAL 297 HA -0.01 0.13 0.58 -0.75 4.13 4.08 1oqyA3 VAL 297 HB -0.01 -0.02 0.15 -0.04 2.12 2.20 1oqyA3 VAL 297 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 1oqyA3 VAL 297 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.90 1oqyA3 GLU 298 H -0.02 0.26 0.18 -0.55 8.60 8.48 1oqyA3 GLU 298 HA -0.01 0.19 0.87 -0.75 4.29 4.59 1oqyA3 GLU 298 HB2 -0.03 0.00 -0.11 -0.04 2.09 1.91 1oqyA3 GLU 298 HB3 -0.04 0.04 0.15 -0.04 1.99 2.10 1oqyA3 GLU 298 HG2 -0.05 0.01 -0.05 -0.04 2.34 2.21 1oqyA3 GLU 298 HG3 -0.02 0.04 -0.26 -0.04 2.34 2.07 1oqyA3 GLY 299 H 0.01 0.12 -0.07 -0.55 8.43 7.94 1oqyA3 GLY 299 HA2 0.04 0.16 0.28 -0.51 4.01 3.98 1oqyA3 GLY 299 HA3 0.02 0.28 0.68 -0.51 4.01 4.48 1oqyA3 GLU 300 H 0.01 0.08 -0.53 -0.55 8.60 7.62 1oqyA3 GLU 300 HA 0.01 0.11 0.39 -0.75 4.29 4.05 1oqyA3 GLU 300 HB2 0.00 -0.03 -0.03 -0.04 2.09 1.99 1oqyA3 GLU 300 HB3 0.00 0.01 -0.05 -0.04 1.99 1.91 1oqyA3 GLU 300 HG2 0.01 0.06 0.01 -0.04 2.34 2.37 1oqyA3 GLU 300 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.27 1oqyA3 VAL 301 H 0.00 0.06 -0.22 -0.55 8.24 7.53 1oqyA3 VAL 301 HA 0.00 0.14 0.42 -0.75 4.13 3.94 1oqyA3 VAL 301 HB 0.00 0.19 -0.23 -0.04 2.12 2.04 1oqyA3 VAL 301 HG13 0.00 -0.02 -0.02 -0.04 0.97 0.88 1oqyA3 VAL 301 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 1oqyA3 GLY 302 H 0.01 0.16 -0.12 -0.55 8.43 7.93 1oqyA3 GLY 302 HA2 0.00 0.06 0.36 -0.51 4.01 3.93 1oqyA3 GLY 302 HA3 -0.00 0.10 0.45 -0.51 4.01 4.04 1oqyA3 ALA 303 H 0.01 0.15 0.11 -0.55 8.40 8.12 1oqyA3 ALA 303 HA 0.01 0.11 0.88 -0.75 4.34 4.58 1oqyA3 ALA 303 HB3 0.02 0.06 0.19 -0.04 1.41 1.65 1oqyA3 ILE 304 H 0.00 0.12 0.13 -0.55 8.25 7.96 1oqyA3 ILE 304 HA 0.00 0.04 0.34 -0.75 4.18 3.81 1oqyA3 ILE 304 HB 0.00 -0.10 0.06 -0.04 1.89 1.81 1oqyA3 ILE 304 HG12 -0.00 0.06 0.05 -0.04 1.49 1.55 1oqyA3 ILE 304 HG13 0.01 -0.01 -0.23 -0.04 1.21 0.94 1oqyA3 ILE 304 HG23 -0.00 0.03 0.02 -0.04 0.93 0.93 1oqyA3 ILE 304 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.74 1oqyA3 GLY 305 H 0.01 0.04 0.06 -0.55 8.43 7.99 1oqyA3 GLY 305 HA2 0.02 0.21 0.84 -0.51 4.01 4.56 1oqyA3 GLY 305 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 1oqyA3 GLU 306 H 0.01 0.09 0.12 -0.55 8.60 8.27 1oqyA3 GLU 306 HA 0.01 0.03 0.41 -0.75 4.29 3.98 1oqyA3 GLU 306 HB2 0.01 0.04 -0.53 -0.04 2.09 1.57 1oqyA3 GLU 306 HB3 0.01 0.03 0.15 -0.04 1.99 2.13 1oqyA3 GLU 306 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 1oqyA3 GLU 306 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 1oqyA3 GLU 307 H 0.01 0.13 0.10 -0.55 8.60 8.30 1oqyA3 GLU 307 HA 0.02 0.18 0.80 -0.75 4.29 4.54 1oqyA3 GLU 307 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 1oqyA3 GLU 307 HB3 0.02 0.03 -0.27 -0.04 1.99 1.74 1oqyA3 GLU 307 HG2 0.01 -0.07 -0.15 -0.04 2.34 2.09 1oqyA3 GLU 307 HG3 0.01 0.00 -0.18 -0.04 2.34 2.14 1oqyA3 ALA 308 H 0.02 0.14 0.15 -0.55 8.40 8.16 1oqyA3 ALA 308 HA 0.01 0.24 0.85 -0.75 4.34 4.68 1oqyA3 ALA 308 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1oqyA3 PRO 309 HA 0.00 0.11 0.41 -0.51 4.44 4.45 1oqyA3 PRO 309 HB2 -0.00 0.03 0.19 -0.04 2.28 2.46 1oqyA3 PRO 309 HB3 -0.00 0.02 0.09 -0.04 2.02 2.10 1oqyA3 PRO 309 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1oqyA3 PRO 309 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 1oqyA3 PRO 309 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 1oqyA3 PRO 309 HD3 0.00 0.20 0.21 -0.04 3.65 4.02 1oqyA3 GLN 310 H 0.00 0.55 0.14 -0.55 8.47 8.62 1oqyA3 GLN 310 HA -0.01 0.08 0.55 -0.75 4.36 4.22 1oqyA3 GLN 310 HB2 0.00 0.09 0.14 -0.04 2.15 2.34 1oqyA3 GLN 310 HB3 -0.00 -0.06 -0.03 -0.04 2.02 1.89 1oqyA3 GLN 310 HG2 -0.00 0.03 -0.03 -0.04 2.40 2.35 1oqyA3 GLN 310 HG3 0.00 -0.02 -0.08 -0.04 2.39 2.26 1oqyA3 GLN 310 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 1oqyA3 GLN 310 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 1oqyA3 MET 311 H -0.02 0.13 0.09 -0.55 8.47 8.12 1oqyA3 MET 311 HA -0.04 0.19 0.63 -0.75 4.52 4.55 1oqyA3 MET 311 HB2 -0.03 -0.01 0.13 -0.04 2.15 2.20 1oqyA3 MET 311 HB3 -0.04 -0.03 0.21 -0.04 2.03 2.13 1oqyA3 MET 311 HG2 -0.09 0.03 0.08 -0.04 2.63 2.61 1oqyA3 MET 311 HG3 -0.05 0.03 0.03 -0.04 2.56 2.53 1oqyA3 MET 311 HE3 -0.05 -0.00 0.04 -0.04 2.10 2.04 1oqyA3 ASN 312 H -0.02 0.23 -0.53 -0.55 8.53 7.66 1oqyA3 ASN 312 HA 0.00 0.03 0.42 -0.75 4.76 4.46 1oqyA3 ASN 312 HB2 0.00 -0.03 0.01 -0.04 2.88 2.82 1oqyA3 ASN 312 HB3 0.02 0.19 -0.09 -0.04 2.79 2.87 1oqyA3 ASN 312 HD21 -0.00 -0.04 -0.07 -0.04 7.03 6.87 1oqyA3 ASN 312 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.70 1oqyA3 TYR 313 H 0.12 -0.00 0.15 -0.55 8.29 8.01 1oqyA3 TYR 313 HA -0.00 0.18 0.69 -0.75 4.56 4.67 1oqyA3 TYR 313 HB2 -0.01 -0.03 0.17 -0.04 3.06 3.14 1oqyA3 TYR 313 HB3 -0.01 -0.04 0.11 -0.04 2.98 3.00 1oqyA3 TYR 313 HD2 -0.01 -0.00 -0.02 -0.04 7.15 7.08 1oqyA3 TYR 313 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.79 1oqyA3 ILE 314 H 0.13 -0.04 0.12 -0.55 8.25 7.91 1oqyA3 ILE 314 HA 0.08 0.06 0.40 -0.75 4.18 3.96 1oqyA3 ILE 314 HB 0.01 0.03 0.10 -0.04 1.89 1.99 1oqyA3 ILE 314 HG12 -0.06 0.02 0.03 -0.04 1.49 1.44 1oqyA3 ILE 314 HG13 0.01 -0.13 0.05 -0.04 1.21 1.10 1oqyA3 ILE 314 HG23 -0.01 0.00 0.07 -0.04 0.93 0.95 1oqyA3 ILE 314 HD13 -0.08 0.03 -0.24 -0.04 0.88 0.54 1oqyA3 GLN 315 H 0.07 0.18 0.16 -0.55 8.47 8.34 1oqyA3 GLN 315 HA 0.06 0.07 0.41 -0.75 4.36 4.16 1oqyA3 GLN 315 HB2 0.05 0.17 -0.58 -0.04 2.15 1.75 1oqyA3 GLN 315 HB3 0.05 0.07 -0.01 -0.04 2.02 2.10 1oqyA3 GLN 315 HG2 0.05 -0.14 0.16 -0.04 2.40 2.43 1oqyA3 GLN 315 HG3 0.03 0.13 0.03 -0.04 2.39 2.55 1oqyA3 GLN 315 HE21 0.03 -0.04 0.03 -0.04 6.97 6.96 1oqyA3 GLN 315 HE22 0.02 0.00 0.01 -0.04 7.69 7.69 1oqyA3 VAL 316 H 0.07 0.13 0.13 -0.55 8.24 8.02 1oqyA3 VAL 316 HA 0.12 0.00 0.48 -0.75 4.13 3.98 1oqyA3 VAL 316 HB 0.05 0.03 0.12 -0.04 2.12 2.28 1oqyA3 VAL 316 HG13 0.04 -0.03 -0.04 -0.04 0.97 0.91 1oqyA3 VAL 316 HG23 0.08 0.01 0.03 -0.04 0.95 1.03 1oqyA3 THR 317 H 0.08 -0.01 0.28 -0.55 8.28 8.08 1oqyA3 THR 317 HA 0.05 0.31 0.82 -0.75 4.39 4.81 1oqyA3 THR 317 HB 0.05 -0.20 0.15 -0.04 4.32 4.28 1oqyA3 THR 317 HG23 0.05 0.05 0.03 -0.04 1.22 1.31 1oqyA3 PRO 318 HA 0.01 0.13 0.42 -0.51 4.44 4.49 1oqyA3 PRO 318 HB2 0.01 0.07 0.07 -0.04 2.28 2.39 1oqyA3 PRO 318 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1oqyA3 PRO 318 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 1oqyA3 PRO 318 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1oqyA3 PRO 318 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1oqyA3 PRO 318 HD3 0.03 0.21 0.20 -0.04 3.65 4.05 1oqyA3 GLN 319 H 0.04 -0.03 -0.47 -0.55 8.47 7.47 1oqyA3 GLN 319 HA 0.02 0.23 0.74 -0.75 4.36 4.60 1oqyA3 GLN 319 HB2 0.05 -0.07 0.13 -0.04 2.15 2.21 1oqyA3 GLN 319 HB3 0.05 0.08 -0.01 -0.04 2.02 2.10 1oqyA3 GLN 319 HG2 0.02 0.07 -0.05 -0.04 2.40 2.40 1oqyA3 GLN 319 HG3 0.03 -0.00 -0.03 -0.04 2.39 2.35 1oqyA3 GLN 319 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 1oqyA3 GLN 319 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 1oqyA3 GLU 320 H 0.08 0.03 0.06 -0.55 8.60 8.23 1oqyA3 GLU 320 HA 0.14 0.16 0.51 -0.75 4.29 4.35 1oqyA3 GLU 320 HB2 0.14 -0.16 0.20 -0.04 2.09 2.23 1oqyA3 GLU 320 HB3 0.27 0.08 0.07 -0.04 1.99 2.38 1oqyA3 GLU 320 HG2 0.16 0.10 0.04 -0.04 2.34 2.60 1oqyA3 GLU 320 HG3 0.15 -0.09 0.05 -0.04 2.34 2.40 1oqyA3 LYS 321 H 0.02 0.38 -0.08 -0.55 8.42 8.18 1oqyA3 LYS 321 HA -0.03 -0.00 0.34 -0.75 4.32 3.87 1oqyA3 LYS 321 HB2 0.01 0.13 0.12 -0.04 1.87 2.09 1oqyA3 LYS 321 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 1oqyA3 LYS 321 HG2 -0.02 -0.08 0.04 -0.04 1.46 1.35 1oqyA3 LYS 321 HG3 -0.00 0.01 -0.00 -0.04 1.46 1.42 1oqyA3 LYS 321 HD2 -0.01 0.03 -0.10 -0.04 1.69 1.58 1oqyA3 LYS 321 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 1oqyA3 LYS 321 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.85 1oqyA3 LYS 321 HE3 0.00 0.00 -0.06 -0.04 2.99 2.90 1oqyA3 GLU 322 H -0.05 0.22 -0.84 -0.55 8.60 7.38 1oqyA3 GLU 322 HA -0.06 0.06 0.40 -0.75 4.29 3.93 1oqyA3 GLU 322 HB2 -0.04 0.24 0.11 -0.04 2.09 2.35 1oqyA3 GLU 322 HB3 -0.07 0.00 -0.01 -0.04 1.99 1.87 1oqyA3 GLU 322 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.29 1oqyA3 GLU 322 HG3 -0.03 0.05 0.04 -0.04 2.34 2.37 1oqyA3 ALA 323 H -0.22 0.30 -0.04 -0.55 8.40 7.88 1oqyA3 ALA 323 HA -0.25 0.04 0.41 -0.75 4.34 3.79 1oqyA3 ALA 323 HB3 -0.73 0.03 0.08 -0.04 1.41 0.75 1oqyA3 ILE 324 H -0.23 0.31 -0.38 -0.55 8.25 7.40 1oqyA3 ILE 324 HA -0.19 0.04 0.45 -0.75 4.18 3.73 1oqyA3 ILE 324 HB -0.07 0.07 0.08 -0.04 1.89 1.93 1oqyA3 ILE 324 HG12 -0.19 0.27 -0.06 -0.04 1.49 1.47 1oqyA3 ILE 324 HG13 -0.03 -0.05 -0.10 -0.04 1.21 0.99 1oqyA3 ILE 324 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1oqyA3 ILE 324 HD13 -0.15 -0.01 -0.30 -0.04 0.88 0.38 1oqyA3 GLU 325 H -0.10 0.69 0.01 -0.55 8.60 8.66 1oqyA3 GLU 325 HA -0.04 0.01 0.35 -0.75 4.29 3.85 1oqyA3 GLU 325 HB2 -0.06 0.10 0.26 -0.04 2.09 2.35 1oqyA3 GLU 325 HB3 -0.04 -0.01 0.01 -0.04 1.99 1.91 1oqyA3 GLU 325 HG2 -0.04 -0.08 0.10 -0.04 2.34 2.28 1oqyA3 GLU 325 HG3 -0.03 -0.05 -0.03 -0.04 2.34 2.19 1oqyA3 ARG 326 H -0.11 0.42 -0.23 -0.55 8.46 7.99 1oqyA3 ARG 326 HA -0.06 0.07 0.39 -0.75 4.34 3.98 1oqyA3 ARG 326 HB2 -0.15 0.05 0.10 -0.04 1.90 1.85 1oqyA3 ARG 326 HB3 -0.09 -0.02 0.03 -0.04 1.80 1.67 1oqyA3 ARG 326 HG2 -0.07 -0.07 0.07 -0.04 1.67 1.56 1oqyA3 ARG 326 HG3 -0.09 0.04 0.05 -0.04 1.67 1.63 1oqyA3 ARG 326 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.13 1oqyA3 ARG 326 HD3 -0.04 0.01 0.00 -0.04 3.22 3.15 1oqyA3 LEU 327 H -0.21 0.32 -0.30 -0.55 8.37 7.62 1oqyA3 LEU 327 HA -0.58 0.01 0.41 -0.75 4.35 3.43 1oqyA3 LEU 327 HB2 -0.28 0.14 0.30 -0.04 1.64 1.76 1oqyA3 LEU 327 HB3 -0.35 -0.08 -0.03 -0.04 1.64 1.13 1oqyA3 LEU 327 HG -1.35 -0.05 0.02 -0.04 1.64 0.21 1oqyA3 LEU 327 HD13 -0.40 0.01 0.06 -0.04 0.93 0.56 1oqyA3 LEU 327 HD23 -0.31 -0.03 -0.07 -0.04 0.89 0.44 1oqyA3 LYS 328 H -0.08 0.78 -0.07 -0.55 8.42 8.50 1oqyA3 LYS 328 HA 0.08 0.12 0.34 -0.75 4.32 4.11 1oqyA3 LYS 328 HB2 -0.02 0.13 0.12 -0.04 1.87 2.07 1oqyA3 LYS 328 HB3 0.01 -0.04 0.06 -0.04 1.79 1.77 1oqyA3 LYS 328 HG2 0.03 0.18 0.01 -0.04 1.46 1.65 1oqyA3 LYS 328 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1oqyA3 LYS 328 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 1oqyA3 LYS 328 HD3 0.01 -0.08 0.03 -0.04 1.68 1.60 1oqyA3 LYS 328 HE2 -0.02 -0.03 -0.23 -0.04 2.99 2.67 1oqyA3 LYS 328 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.94 1oqyA3 ALA 329 H -0.02 0.21 -0.84 -0.55 8.40 7.20 1oqyA3 ALA 329 HA 0.02 0.30 0.75 -0.75 4.34 4.66 1oqyA3 ALA 329 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47 1oqyA3 LEU 330 H 0.05 0.41 0.11 -0.55 8.37 8.40 1oqyA3 LEU 330 HA 0.10 0.02 0.47 -0.75 4.35 4.18 1oqyA3 LEU 330 HB2 0.28 0.03 0.18 -0.04 1.64 2.08 1oqyA3 LEU 330 HB3 0.36 -0.06 0.07 -0.04 1.64 1.97 1oqyA3 LEU 330 HG -0.00 0.18 0.06 -0.04 1.64 1.83 1oqyA3 LEU 330 HD13 -0.24 -0.07 -0.26 -0.04 0.93 0.32 1oqyA3 LEU 330 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 1oqyA3 GLY 331 H 0.20 0.18 -0.41 -0.55 8.43 7.85 1oqyA3 GLY 331 HA2 0.03 -0.05 -0.01 -0.51 4.01 3.47 1oqyA3 GLY 331 HA3 -0.01 0.20 0.83 -0.51 4.01 4.52 1oqyA3 PHE 332 H 0.43 0.26 0.08 -0.55 8.34 8.56 1oqyA3 PHE 332 HA -0.04 0.12 0.51 -0.75 4.62 4.45 1oqyA3 PHE 332 HB2 -0.03 0.07 -0.39 -0.04 3.15 2.75 1oqyA3 PHE 332 HB3 -0.02 -0.12 -0.17 -0.04 3.06 2.70 1oqyA3 PHE 332 HD2 -0.03 -0.01 -0.12 -0.04 7.28 7.08 1oqyA3 PHE 332 HE2 -0.03 -0.00 -0.08 -0.04 7.38 7.23 1oqyA3 PHE 332 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 1oqyA3 PRO 333 HA 0.02 0.14 0.42 -0.51 4.44 4.51 1oqyA3 PRO 333 HB2 0.03 -0.12 0.17 -0.04 2.28 2.32 1oqyA3 PRO 333 HB3 -0.00 0.12 0.09 -0.04 2.02 2.19 1oqyA3 PRO 333 HG2 0.07 -0.27 0.06 -0.04 2.03 1.85 1oqyA3 PRO 333 HG3 0.01 0.13 0.06 -0.04 2.03 2.19 1oqyA3 PRO 333 HD2 0.19 0.06 0.03 -0.04 3.68 3.92 1oqyA3 PRO 333 HD3 -0.07 0.25 0.13 -0.04 3.65 3.93 1oqyA3 GLU 334 H 0.06 -0.07 0.02 -0.55 8.60 8.06 1oqyA3 GLU 334 HA 0.05 0.11 0.41 -0.75 4.29 4.10 1oqyA3 GLU 334 HB2 0.03 0.49 -0.13 -0.04 2.09 2.44 1oqyA3 GLU 334 HB3 0.03 -0.07 0.04 -0.04 1.99 1.95 1oqyA3 GLU 334 HG2 0.03 -0.07 -0.13 -0.04 2.34 2.13 1oqyA3 GLU 334 HG3 0.03 -0.08 0.02 -0.04 2.34 2.26 1oqyA3 SER 335 H 0.04 0.39 0.16 -0.55 8.46 8.51 1oqyA3 SER 335 HA 0.06 0.07 0.44 -0.75 4.49 4.31 1oqyA3 SER 335 HB2 0.05 -0.01 0.10 -0.04 3.95 4.04 1oqyA3 SER 335 HB3 0.04 0.16 0.17 -0.04 3.93 4.26 1oqyA3 LEU 336 H 0.06 0.06 -0.11 -0.55 8.37 7.83 1oqyA3 LEU 336 HA 0.09 0.11 0.41 -0.75 4.35 4.21 1oqyA3 LEU 336 HB2 0.06 -0.10 0.07 -0.04 1.64 1.64 1oqyA3 LEU 336 HB3 0.08 0.09 0.01 -0.04 1.64 1.77 1oqyA3 LEU 336 HG 0.05 -0.03 -0.00 -0.04 1.64 1.62 1oqyA3 LEU 336 HD13 0.02 0.02 0.03 -0.04 0.93 0.95 1oqyA3 LEU 336 HD23 0.05 0.02 0.03 -0.04 0.89 0.96 1oqyA3 VAL 337 H 0.09 0.16 -0.77 -0.55 8.24 7.17 1oqyA3 VAL 337 HA 0.09 0.16 0.55 -0.75 4.13 4.17 1oqyA3 VAL 337 HB 0.05 0.16 0.09 -0.04 2.12 2.37 1oqyA3 VAL 337 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.68 1oqyA3 VAL 337 HG23 0.15 -0.01 -0.24 -0.04 0.95 0.82 1oqyA3 ILE 338 H 0.07 0.53 0.11 -0.55 8.25 8.41 1oqyA3 ILE 338 HA 0.13 -0.01 0.29 -0.75 4.18 3.84 1oqyA3 ILE 338 HB 0.14 -0.03 0.02 -0.04 1.89 1.98 1oqyA3 ILE 338 HG12 0.07 -0.03 0.00 -0.04 1.49 1.50 1oqyA3 ILE 338 HG13 0.10 -0.03 0.18 -0.04 1.21 1.42 1oqyA3 ILE 338 HG23 0.05 0.04 0.03 -0.04 0.93 1.01 1oqyA3 ILE 338 HD13 0.11 0.01 -0.18 -0.04 0.88 0.78 1oqyA3 GLN 339 H 0.15 0.22 -0.62 -0.55 8.47 7.67 1oqyA3 GLN 339 HA 0.26 0.09 0.55 -0.75 4.36 4.51 1oqyA3 GLN 339 HB2 0.12 0.25 0.13 -0.04 2.15 2.60 1oqyA3 GLN 339 HB3 0.13 -0.02 0.04 -0.04 2.02 2.13 1oqyA3 GLN 339 HG2 0.08 0.01 -0.05 -0.04 2.40 2.40 1oqyA3 GLN 339 HG3 0.10 -0.00 0.01 -0.04 2.39 2.45 1oqyA3 GLN 339 HE21 0.04 -0.05 -0.00 -0.04 6.97 6.92 1oqyA3 GLN 339 HE22 0.06 0.02 -0.03 -0.04 7.69 7.69 1oqyA3 ALA 340 H 0.17 0.21 -0.17 -0.55 8.40 8.07 1oqyA3 ALA 340 HA 0.21 0.03 0.22 -0.75 4.34 4.05 1oqyA3 ALA 340 HB3 0.23 0.01 0.13 -0.04 1.41 1.73 1oqyA3 TYR 341 H 0.24 0.42 -0.84 -0.55 8.29 7.55 1oqyA3 TYR 341 HA -0.07 -0.10 0.25 -0.75 4.56 3.88 1oqyA3 TYR 341 HB2 -0.11 0.09 -0.05 -0.04 3.06 2.96 1oqyA3 TYR 341 HB3 -0.26 0.15 -0.06 -0.04 2.98 2.77 1oqyA3 TYR 341 HD2 -0.28 -0.02 0.05 -0.04 7.15 6.85 1oqyA3 TYR 341 HE2 -0.19 0.05 -0.12 -0.04 6.85 6.55 1oqyA3 PHE 342 H 0.21 0.48 -0.33 -0.55 8.34 8.15 1oqyA3 PHE 342 HA -0.25 -0.09 0.39 -0.75 4.62 3.92 1oqyA3 PHE 342 HB2 -0.04 0.14 0.14 -0.04 3.15 3.35 1oqyA3 PHE 342 HB3 -0.09 -0.03 0.12 -0.04 3.06 3.02 1oqyA3 PHE 342 HD2 -0.08 0.14 0.06 -0.04 7.28 7.36 1oqyA3 PHE 342 HE2 -0.03 0.04 0.02 -0.04 7.38 7.38 1oqyA3 PHE 342 HZ -0.00 -0.06 -0.01 -0.04 7.32 7.21 1oqyA3 ALA 343 H 0.01 0.62 -0.03 -0.55 8.40 8.45 1oqyA3 ALA 343 HA 0.03 0.17 0.50 -0.75 4.34 4.29 1oqyA3 ALA 343 HB3 0.09 -0.03 -0.04 -0.04 1.41 1.39 1oqyA3 CYS 344 H 0.01 -0.15 0.11 -0.55 8.50 7.93 1oqyA3 CYS 344 HA -0.01 0.36 0.96 -0.75 4.58 5.15 1oqyA3 CYS 344 HB2 0.00 -0.08 0.03 -0.04 2.97 2.88 1oqyA3 CYS 344 HB3 0.01 -0.08 0.13 -0.04 2.97 2.99 1oqyA3 GLU 345 H 0.00 -0.05 0.18 -0.55 8.60 8.18 1oqyA3 GLU 345 HA -0.01 0.33 0.85 -0.75 4.29 4.71 1oqyA3 GLU 345 HB2 0.01 -0.13 0.12 -0.04 2.09 2.04 1oqyA3 GLU 345 HB3 0.00 0.09 0.17 -0.04 1.99 2.21 1oqyA3 GLU 345 HG2 -0.00 0.15 -0.11 -0.04 2.34 2.34 1oqyA3 GLU 345 HG3 0.00 -0.14 -0.16 -0.04 2.34 2.01 1oqyA3 LYS 346 H -0.07 0.06 -0.20 -0.55 8.42 7.65 1oqyA3 LYS 346 HA -0.50 0.15 0.31 -0.75 4.32 3.53 1oqyA3 LYS 346 HB2 -0.15 -0.02 -0.33 -0.04 1.87 1.33 1oqyA3 LYS 346 HB3 -0.09 0.19 0.14 -0.04 1.79 1.98 1oqyA3 LYS 346 HG2 -0.56 -0.00 0.15 -0.04 1.46 1.00 1oqyA3 LYS 346 HG3 -0.84 -0.00 -0.00 -0.04 1.46 0.57 1oqyA3 LYS 346 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.56 1oqyA3 LYS 346 HD3 -0.06 0.03 0.01 -0.04 1.68 1.62 1oqyA3 LYS 346 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1oqyA3 LYS 346 HE3 -0.25 -0.01 -0.00 -0.04 2.99 2.68 1oqyA3 ASN 347 H 0.02 -0.27 -0.31 -0.55 8.53 7.42 1oqyA3 ASN 347 HA 0.07 0.27 0.55 -0.75 4.76 4.90 1oqyA3 ASN 347 HB2 0.03 -0.03 0.07 -0.04 2.88 2.91 1oqyA3 ASN 347 HB3 0.05 -0.35 0.15 -0.04 2.79 2.60 1oqyA3 ASN 347 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 1oqyA3 ASN 347 HD22 0.02 0.08 0.04 -0.04 7.74 7.84 1oqyA3 GLU 348 H 0.03 0.17 0.16 -0.55 8.60 8.41 1oqyA3 GLU 348 HA -0.04 0.27 0.82 -0.75 4.29 4.59 1oqyA3 GLU 348 HB2 -0.04 0.02 0.05 -0.04 2.09 2.08 1oqyA3 GLU 348 HB3 -0.03 0.03 0.07 -0.04 1.99 2.01 1oqyA3 GLU 348 HG2 -0.17 0.03 0.16 -0.04 2.34 2.31 1oqyA3 GLU 348 HG3 -0.13 0.03 0.06 -0.04 2.34 2.25 1oqyA3 ASN 349 H 0.05 -0.04 -0.10 -0.55 8.53 7.89 1oqyA3 ASN 349 HA 0.05 0.21 1.01 -0.75 4.76 5.28 1oqyA3 ASN 349 HB2 0.05 -0.09 0.16 -0.04 2.88 2.96 1oqyA3 ASN 349 HB3 0.05 0.12 0.05 -0.04 2.79 2.97 1oqyA3 ASN 349 HD21 0.02 0.17 -0.18 -0.04 7.03 7.00 1oqyA3 ASN 349 HD22 0.00 0.07 -0.15 -0.04 7.74 7.62 1oqyA3 LEU 350 H 0.07 0.09 0.12 -0.55 8.37 8.10 1oqyA3 LEU 350 HA 0.10 0.14 0.31 -0.75 4.35 4.16 1oqyA3 LEU 350 HB2 0.06 -0.21 0.20 -0.04 1.64 1.64 1oqyA3 LEU 350 HB3 0.05 0.11 0.03 -0.04 1.64 1.78 1oqyA3 LEU 350 HG 0.02 -0.04 0.10 -0.04 1.64 1.68 1oqyA3 LEU 350 HD13 0.02 0.06 0.02 -0.04 0.93 1.00 1oqyA3 LEU 350 HD23 0.04 0.00 0.09 -0.04 0.89 0.98 1oqyA3 ALA 351 H 0.14 -0.10 -0.47 -0.55 8.40 7.42 1oqyA3 ALA 351 HA 0.40 0.16 0.41 -0.75 4.34 4.55 1oqyA3 ALA 351 HB3 0.18 -0.01 -0.13 -0.04 1.41 1.41 1oqyA3 ALA 352 H 0.11 -0.08 -0.34 -0.55 8.40 7.54 1oqyA3 ALA 352 HA 0.12 0.09 0.52 -0.75 4.34 4.32 1oqyA3 ALA 352 HB3 -0.01 0.06 0.05 -0.04 1.41 1.47 1oqyA3 ASN 353 H 0.10 0.06 0.20 -0.55 8.53 8.34 1oqyA3 ASN 353 HA 0.08 0.04 0.29 -0.75 4.76 4.42 1oqyA3 ASN 353 HB2 0.08 -0.26 0.01 -0.04 2.88 2.67 1oqyA3 ASN 353 HB3 0.13 0.03 -0.33 -0.04 2.79 2.58 1oqyA3 ASN 353 HD21 0.05 -0.13 -0.06 -0.04 7.03 6.85 1oqyA3 ASN 353 HD22 0.04 0.06 -0.05 -0.04 7.74 7.75 1oqyA3 PHE 354 H 0.29 0.34 -0.55 -0.55 8.34 7.86 1oqyA3 PHE 354 HA 0.05 0.04 0.48 -0.75 4.62 4.43 1oqyA3 PHE 354 HB2 0.04 -0.07 0.08 -0.04 3.15 3.16 1oqyA3 PHE 354 HB3 0.05 0.31 0.16 -0.04 3.06 3.53 1oqyA3 PHE 354 HD2 0.05 0.05 0.12 -0.04 7.28 7.46 1oqyA3 PHE 354 HE2 0.06 -0.03 0.01 -0.04 7.38 7.37 1oqyA3 PHE 354 HZ 0.05 -0.04 -0.02 -0.04 7.32 7.27 1oqyA3 LEU 355 H -0.29 0.27 -0.30 -0.55 8.37 7.51 1oqyA3 LEU 355 HA -0.87 0.03 0.53 -0.75 4.35 3.29 1oqyA3 LEU 355 HB2 -0.40 0.22 0.24 -0.04 1.64 1.65 1oqyA3 LEU 355 HB3 -0.03 -0.08 0.32 -0.04 1.64 1.81 1oqyA3 LEU 355 HG -0.18 -0.02 -0.12 -0.04 1.64 1.28 1oqyA3 LEU 355 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.77 1oqyA3 LEU 355 HD23 0.18 -0.03 -0.09 -0.04 0.89 0.91 1oqyA3 LEU 356 H 0.01 0.66 0.08 -0.55 8.37 8.57 1oqyA3 LEU 356 HA -0.07 0.04 0.36 -0.75 4.35 3.93 1oqyA3 LEU 356 HB2 0.16 0.02 0.02 -0.04 1.64 1.79 1oqyA3 LEU 356 HB3 0.19 -0.05 0.02 -0.04 1.64 1.76 1oqyA3 LEU 356 HG 0.08 0.17 -0.09 -0.04 1.64 1.77 1oqyA3 LEU 356 HD13 0.11 0.01 -0.24 -0.04 0.93 0.76 1oqyA3 LEU 356 HD23 0.18 -0.06 -0.26 -0.04 0.89 0.71 1oqyA3 SER 357 H -0.01 0.19 -0.74 -0.55 8.46 7.36 1oqyA3 SER 357 HA 0.09 0.08 0.55 -0.75 4.49 4.46 1oqyA3 SER 357 HB2 0.06 0.07 0.23 -0.04 3.95 4.26 1oqyA3 SER 357 HB3 0.06 -0.06 -0.01 -0.04 3.93 3.88 1oqyA3 GLN 358 H -0.03 0.40 -0.06 -0.55 8.47 8.23 1oqyA3 GLN 358 HA 0.04 0.06 0.41 -0.75 4.36 4.12 1oqyA3 GLN 358 HB2 -0.07 0.12 0.20 -0.04 2.15 2.36 1oqyA3 GLN 358 HB3 0.03 -0.06 0.04 -0.04 2.02 1.99 1oqyA3 GLN 358 HG2 0.09 -0.05 0.00 -0.04 2.40 2.41 1oqyA3 GLN 358 HG3 0.16 0.18 0.15 -0.04 2.39 2.84 1oqyA3 GLN 358 HE21 0.08 0.01 0.00 -0.04 6.97 7.02 1oqyA3 GLN 358 HE22 0.09 -0.04 0.00 -0.04 7.69 7.70 1oqyA3 ASN 359 H -0.05 0.36 -0.29 -0.55 8.53 8.00 1oqyA3 ASN 359 HA -0.06 0.03 0.44 -0.75 4.76 4.41 1oqyA3 ASN 359 HB2 -0.13 0.21 0.13 -0.04 2.88 3.05 1oqyA3 ASN 359 HB3 -0.19 -0.04 -0.06 -0.04 2.79 2.45 1oqyA3 ASN 359 HD21 -0.10 0.03 0.07 -0.04 7.03 6.99 1oqyA3 ASN 359 HD22 -0.08 -0.07 0.00 -0.04 7.74 7.55 1oqyA3 PHE 360 H 0.12 0.20 -0.59 -0.55 8.34 7.52 1oqyA3 PHE 360 HA -0.05 -0.02 0.40 -0.75 4.62 4.20 1oqyA3 PHE 360 HB2 -0.04 0.32 0.24 -0.04 3.15 3.64 1oqyA3 PHE 360 HB3 -0.02 -0.04 0.26 -0.04 3.06 3.22 1oqyA3 PHE 360 HD2 -0.03 0.08 0.01 -0.04 7.28 7.30 1oqyA3 PHE 360 HE2 -0.03 -0.04 -0.01 -0.04 7.38 7.26 1oqyA3 PHE 360 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 1oqyA3 ASP 361 H -0.00 0.54 0.05 -0.55 8.40 8.44 1oqyA3 ASP 361 HA 0.08 0.09 0.76 -0.75 4.63 4.81 1oqyA3 ASP 361 HB2 0.02 0.11 -0.10 -0.04 2.71 2.70 1oqyA3 ASP 361 HB3 0.02 -0.07 0.05 -0.04 2.70 2.66 1oqyA3 ASP 362 H 0.06 0.14 0.03 -0.55 8.40 8.09 1oqyA3 ASP 362 HA -0.01 0.22 0.86 -0.75 4.63 4.95 1oqyA3 ASP 362 HB2 -0.00 -0.12 0.14 -0.04 2.71 2.69 1oqyA3 ASP 362 HB3 -0.00 0.04 -0.09 -0.04 2.70 2.61 1oqyA3 GLU 363 H -0.00 0.11 0.05 -0.55 8.60 8.22 1oqyA3 GLU 363 HA -0.00 0.04 0.20 -0.75 4.29 3.78 1oqyA3 GLU 363 HB2 0.02 0.23 -0.25 -0.04 2.09 2.05 1oqyA3 GLU 363 HB3 0.01 -0.00 0.06 -0.04 1.99 2.01 1oqyA3 GLU 363 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1oqyA3 GLU 363 HG3 0.01 -0.09 -0.12 -0.04 2.34 2.11