============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 16 1.040 -0.817 24.467 2.367 -99.200 -91.000 TRP6 16 1.020 0.756 26.181 2.965 -99.200 -91.000 HIS 35 0.900 9.434 11.160 7.976 -99.200 -91.000 PHE 36 1.000 3.031 7.472 3.483 -99.200 -91.000 TRP 37 1.040 3.063 12.573 10.460 -99.200 -91.000 TRP6 37 1.020 2.612 14.193 12.165 -99.200 -91.000 HIS 42 0.900 4.605 7.334 23.792 -99.200 -91.000 PHE 54 1.000 15.951 10.522 8.992 -99.200 -91.000 TYR 58 0.840 21.013 12.225 7.753 -99.200 -91.000 HIS 68 0.900 -2.087 13.610 11.380 -99.200 -91.000 HIS 88 0.900 5.536 15.893 18.494 -99.200 -91.000 PHE 95 1.000 -0.618 15.642 0.929 -99.200 -91.000 HIS 100 0.900 -2.784 10.569 2.349 -99.200 -91.000 PHE 106 1.000 2.469 5.166 -1.324 -99.200 -91.000 TYR 110 0.840 1.161 2.481 5.447 -99.200 -91.000 TYR 114 0.840 9.265 5.391 10.189 -99.200 -91.000 TYR 115 0.840 5.901 3.563 2.345 -99.200 -91.000 PHE 117 1.000 9.148 7.262 -2.223 -99.200 -91.000 HIS 125 0.900 13.909 -0.164 3.986 -99.200 -91.000 PHE 126 1.000 6.299 -0.368 4.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5xA10 MET 1 HA -0.10 -0.10 0.23 -0.75 4.52 3.80 2b5xA10 MET 1 HB2 -0.35 0.16 0.09 -0.04 2.15 2.01 2b5xA10 MET 1 HB3 -0.34 -0.10 -0.13 -0.04 2.03 1.43 2b5xA10 MET 1 HG2 -0.17 -0.05 0.02 -0.04 2.63 2.39 2b5xA10 MET 1 HG3 -0.15 -0.01 0.07 -0.04 2.56 2.42 2b5xA10 MET 1 HE3 -0.92 -0.04 -0.15 -0.04 2.10 0.95 2b5xA10 LYS 2 H -0.06 0.28 0.13 -0.55 8.42 8.21 2b5xA10 LYS 2 HA -0.03 0.05 0.59 -0.75 4.32 4.17 2b5xA10 LYS 2 HB2 -0.02 -0.09 0.07 -0.04 1.87 1.79 2b5xA10 LYS 2 HB3 -0.03 0.14 -0.28 -0.04 1.79 1.58 2b5xA10 LYS 2 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.28 2b5xA10 LYS 2 HG3 -0.02 0.14 -0.25 -0.04 1.46 1.29 2b5xA10 LYS 2 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 2b5xA10 LYS 2 HD3 -0.02 0.02 -0.09 -0.04 1.68 1.55 2b5xA10 LYS 2 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2b5xA10 LYS 2 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 2b5xA10 LEU 3 H -0.01 0.09 0.06 -0.55 8.37 7.96 2b5xA10 LEU 3 HA -0.01 -0.06 0.22 -0.75 4.35 3.74 2b5xA10 LEU 3 HB2 -0.00 0.01 0.02 -0.04 1.64 1.63 2b5xA10 LEU 3 HB3 0.00 0.10 -0.06 -0.04 1.64 1.64 2b5xA10 LEU 3 HG -0.02 -0.04 0.06 -0.04 1.64 1.60 2b5xA10 LEU 3 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 2b5xA10 LEU 3 HD23 -0.04 0.01 -0.19 -0.04 0.89 0.63 2b5xA10 ARG 4 H 0.01 0.44 0.18 -0.55 8.46 8.53 2b5xA10 ARG 4 HA 0.04 0.04 0.38 -0.75 4.34 4.04 2b5xA10 ARG 4 HB2 0.01 0.13 0.24 -0.04 1.90 2.24 2b5xA10 ARG 4 HB3 0.03 -0.06 0.23 -0.04 1.80 1.95 2b5xA10 ARG 4 HG2 0.02 0.07 0.06 -0.04 1.67 1.79 2b5xA10 ARG 4 HG3 0.01 -0.06 -0.20 -0.04 1.67 1.38 2b5xA10 ARG 4 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2b5xA10 ARG 4 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 2b5xA10 GLN 5 H 0.03 0.03 -0.13 -0.55 8.47 7.85 2b5xA10 GLN 5 HA 0.02 0.15 0.69 -0.75 4.36 4.47 2b5xA10 GLN 5 HB2 -0.03 0.08 0.02 -0.04 2.15 2.18 2b5xA10 GLN 5 HB3 -0.03 -0.00 0.13 -0.04 2.02 2.07 2b5xA10 GLN 5 HG2 -0.06 -0.11 -0.13 -0.04 2.40 2.05 2b5xA10 GLN 5 HG3 0.03 -0.11 -0.16 -0.04 2.39 2.11 2b5xA10 GLN 5 HE21 0.04 -0.00 -0.28 -0.04 6.97 6.68 2b5xA10 GLN 5 HE22 0.19 -0.05 -0.22 -0.04 7.69 7.58 2b5xA10 PRO 6 HA 0.12 0.24 0.64 -0.51 4.44 4.93 2b5xA10 PRO 6 HB2 0.03 0.08 -0.05 -0.04 2.28 2.30 2b5xA10 PRO 6 HB3 0.04 0.03 -0.00 -0.04 2.02 2.05 2b5xA10 PRO 6 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 2b5xA10 PRO 6 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2b5xA10 PRO 6 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2b5xA10 PRO 6 HD3 0.01 0.16 0.23 -0.04 3.65 4.01 2b5xA10 MET 7 H 0.18 0.63 0.24 -0.55 8.47 8.97 2b5xA10 MET 7 HA 0.10 -0.02 0.33 -0.75 4.52 4.18 2b5xA10 MET 7 HB2 -0.45 0.04 0.12 -0.04 2.15 1.81 2b5xA10 MET 7 HB3 -0.12 -0.03 0.14 -0.04 2.03 1.98 2b5xA10 MET 7 HG2 -0.15 0.07 -0.18 -0.04 2.63 2.33 2b5xA10 MET 7 HG3 -0.54 -0.03 -0.05 -0.04 2.56 1.90 2b5xA10 MET 7 HE3 -0.67 0.01 -0.11 -0.04 2.10 1.28 2b5xA10 PRO 8 HA 0.01 0.23 0.44 -0.51 4.44 4.61 2b5xA10 PRO 8 HB2 0.02 -0.15 0.16 -0.04 2.28 2.27 2b5xA10 PRO 8 HB3 -0.00 0.23 0.06 -0.04 2.02 2.26 2b5xA10 PRO 8 HG2 0.18 -0.07 -0.15 -0.04 2.03 1.95 2b5xA10 PRO 8 HG3 0.12 0.08 -0.00 -0.04 2.03 2.19 2b5xA10 PRO 8 HD2 0.27 -0.00 0.04 -0.04 3.68 3.94 2b5xA10 PRO 8 HD3 0.15 0.23 0.13 -0.04 3.65 4.12 2b5xA10 GLU 9 H 0.03 0.19 0.06 -0.55 8.60 8.33 2b5xA10 GLU 9 HA -0.02 0.10 0.25 -0.75 4.29 3.88 2b5xA10 GLU 9 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 2b5xA10 GLU 9 HB3 -0.00 0.05 0.10 -0.04 1.99 2.10 2b5xA10 GLU 9 HG2 0.03 -0.02 0.01 -0.04 2.34 2.33 2b5xA10 GLU 9 HG3 0.02 -0.13 -0.09 -0.04 2.34 2.09 2b5xA10 LEU 10 H 0.00 0.57 0.27 -0.55 8.37 8.66 2b5xA10 LEU 10 HA 0.16 -0.05 0.54 -0.75 4.35 4.25 2b5xA10 LEU 10 HB2 -0.01 -0.11 0.23 -0.04 1.64 1.70 2b5xA10 LEU 10 HB3 0.08 0.07 0.03 -0.04 1.64 1.78 2b5xA10 LEU 10 HG 0.14 -0.04 -0.07 -0.04 1.64 1.63 2b5xA10 LEU 10 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.73 2b5xA10 LEU 10 HD23 0.00 -0.00 -0.15 -0.04 0.89 0.70 2b5xA10 THR 11 H -0.23 0.22 0.30 -0.55 8.28 8.02 2b5xA10 THR 11 HA -0.60 0.12 0.45 -0.75 4.39 3.61 2b5xA10 THR 11 HB -0.17 0.16 -0.22 -0.04 4.32 4.05 2b5xA10 THR 11 HG23 -0.08 0.02 -0.14 -0.04 1.22 0.98 2b5xA10 GLY 12 H -0.37 0.42 0.24 -0.55 8.43 8.17 2b5xA10 GLY 12 HA2 0.02 -0.04 0.55 -0.51 4.01 4.04 2b5xA10 GLY 12 HA3 0.07 0.06 0.31 -0.51 4.01 3.94 2b5xA10 GLU 13 H 0.11 -0.10 0.36 -0.55 8.60 8.42 2b5xA10 GLU 13 HA 0.12 0.25 0.86 -0.75 4.29 4.76 2b5xA10 GLU 13 HB2 0.04 0.01 -0.17 -0.04 2.09 1.93 2b5xA10 GLU 13 HB3 0.05 -0.07 0.08 -0.04 1.99 2.01 2b5xA10 GLU 13 HG2 0.05 0.03 0.02 -0.04 2.34 2.39 2b5xA10 GLU 13 HG3 0.06 0.06 0.09 -0.04 2.34 2.52 2b5xA10 LYS 14 H 0.13 -0.09 0.41 -0.55 8.42 8.31 2b5xA10 LYS 14 HA 0.04 0.09 0.37 -0.75 4.32 4.06 2b5xA10 LYS 14 HB2 0.06 -0.25 0.14 -0.04 1.87 1.77 2b5xA10 LYS 14 HB3 0.08 0.01 -0.29 -0.04 1.79 1.55 2b5xA10 LYS 14 HG2 -0.00 0.02 -0.23 -0.04 1.46 1.21 2b5xA10 LYS 14 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 2b5xA10 LYS 14 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 2b5xA10 LYS 14 HD3 0.01 -0.04 -0.24 -0.04 1.68 1.37 2b5xA10 LYS 14 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 2b5xA10 LYS 14 HE3 -0.03 -0.10 -0.14 -0.04 2.99 2.68 2b5xA10 ALA 15 H 0.14 0.41 0.10 -0.55 8.40 8.51 2b5xA10 ALA 15 HA -0.07 0.17 0.43 -0.75 4.34 4.12 2b5xA10 ALA 15 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 2b5xA10 TRP 16 H -0.19 0.36 0.19 -0.55 7.97 7.79 2b5xA10 TRP 16 HA 0.12 0.09 0.62 -0.75 4.62 4.69 2b5xA10 TRP 16 HB2 0.10 0.32 0.24 -0.04 3.23 3.85 2b5xA10 TRP 16 HB3 0.11 -0.05 0.14 -0.04 3.23 3.39 2b5xA10 TRP 16 HD1 0.02 0.00 -0.14 -0.04 7.22 7.06 2b5xA10 TRP 16 HE1 0.01 0.01 -0.04 -0.04 10.20 10.13 2b5xA10 TRP 16 HE3 0.05 0.08 -0.54 -0.04 7.59 7.14 2b5xA10 TRP 16 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.37 2b5xA10 TRP 16 HZ3 0.03 0.02 -0.24 -0.04 7.13 6.90 2b5xA10 TRP 16 HH2 0.01 0.03 -0.07 -0.04 7.19 7.12 2b5xA10 LEU 17 H 0.40 0.75 0.36 -0.55 8.37 9.33 2b5xA10 LEU 17 HA 0.17 0.11 0.90 -0.75 4.35 4.78 2b5xA10 LEU 17 HB2 0.11 -0.07 -0.26 -0.04 1.64 1.38 2b5xA10 LEU 17 HB3 0.19 0.01 -0.04 -0.04 1.64 1.76 2b5xA10 LEU 17 HG 0.12 0.13 -0.14 -0.04 1.64 1.71 2b5xA10 LEU 17 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2b5xA10 LEU 17 HD23 0.12 -0.01 -0.14 -0.04 0.89 0.82 2b5xA10 ASN 18 H 0.20 0.14 0.10 -0.55 8.53 8.43 2b5xA10 ASN 18 HA 0.15 0.01 0.33 -0.75 4.76 4.50 2b5xA10 ASN 18 HB2 0.13 0.18 -0.10 -0.04 2.88 3.05 2b5xA10 ASN 18 HB3 0.10 0.10 -0.07 -0.04 2.79 2.88 2b5xA10 ASN 18 HD21 0.10 0.48 -0.36 -0.04 7.03 7.21 2b5xA10 ASN 18 HD22 0.07 0.42 -0.14 -0.04 7.74 8.04 2b5xA10 GLY 19 H 0.36 0.40 -0.87 -0.55 8.43 7.77 2b5xA10 GLY 19 HA2 -0.06 0.02 0.26 -0.51 4.01 3.72 2b5xA10 GLY 19 HA3 -0.01 0.14 0.36 -0.51 4.01 3.99 2b5xA10 GLU 20 H -0.41 0.38 0.17 -0.55 8.60 8.19 2b5xA10 GLU 20 HA -0.18 0.11 0.64 -0.75 4.29 4.10 2b5xA10 GLU 20 HB2 -1.58 0.02 -0.14 -0.04 2.09 0.35 2b5xA10 GLU 20 HB3 -0.95 0.00 0.03 -0.04 1.99 1.03 2b5xA10 GLU 20 HG2 -0.34 0.05 -0.11 -0.04 2.34 1.91 2b5xA10 GLU 20 HG3 -0.31 -0.02 0.06 -0.04 2.34 2.03 2b5xA10 VAL 21 H -0.11 0.25 0.13 -0.55 8.24 7.97 2b5xA10 VAL 21 HA -0.11 0.15 0.71 -0.75 4.13 4.12 2b5xA10 VAL 21 HB -0.05 0.05 -0.42 -0.04 2.12 1.66 2b5xA10 VAL 21 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 2b5xA10 VAL 21 HG23 -0.03 0.04 0.00 -0.04 0.95 0.92 2b5xA10 THR 22 H -0.06 0.23 0.16 -0.55 8.28 8.07 2b5xA10 THR 22 HA -0.06 0.23 0.79 -0.75 4.39 4.60 2b5xA10 THR 22 HB -0.06 -0.10 0.07 -0.04 4.32 4.19 2b5xA10 THR 22 HG23 -0.10 0.06 -0.11 -0.04 1.22 1.03 2b5xA10 ARG 23 H -0.05 0.25 0.16 -0.55 8.46 8.27 2b5xA10 ARG 23 HA -0.06 0.07 0.46 -0.75 4.34 4.05 2b5xA10 ARG 23 HB2 -0.06 0.05 0.04 -0.04 1.90 1.90 2b5xA10 ARG 23 HB3 -0.07 0.06 0.09 -0.04 1.80 1.85 2b5xA10 ARG 23 HG2 -0.04 -0.11 0.11 -0.04 1.67 1.59 2b5xA10 ARG 23 HG3 -0.03 0.03 -0.05 -0.04 1.67 1.58 2b5xA10 ARG 23 HD2 -0.02 0.07 -0.01 -0.04 3.22 3.21 2b5xA10 ARG 23 HD3 -0.03 0.20 -0.03 -0.04 3.22 3.32 2b5xA10 GLU 24 H -0.04 0.04 -0.24 -0.55 8.60 7.82 2b5xA10 GLU 24 HA -0.02 0.16 -0.02 -0.75 4.29 3.65 2b5xA10 GLU 24 HB2 -0.02 0.08 0.06 -0.04 2.09 2.17 2b5xA10 GLU 24 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 2b5xA10 GLU 24 HG2 -0.04 -0.14 -0.02 -0.04 2.34 2.11 2b5xA10 GLU 24 HG3 -0.03 0.08 -0.21 -0.04 2.34 2.14 2b5xA10 GLN 25 H -0.03 0.09 -0.52 -0.55 8.47 7.46 2b5xA10 GLN 25 HA -0.02 0.18 0.78 -0.75 4.36 4.55 2b5xA10 GLN 25 HB2 -0.04 -0.18 0.14 -0.04 2.15 2.03 2b5xA10 GLN 25 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 2b5xA10 GLN 25 HG2 -0.03 0.09 0.00 -0.04 2.40 2.41 2b5xA10 GLN 25 HG3 -0.04 -0.11 -0.11 -0.04 2.39 2.08 2b5xA10 GLN 25 HE21 -0.07 -0.11 -0.01 -0.04 6.97 6.73 2b5xA10 GLN 25 HE22 -0.10 0.07 -0.02 -0.04 7.69 7.60 2b5xA10 LEU 26 H -0.02 0.23 -0.01 -0.55 8.37 8.02 2b5xA10 LEU 26 HA 0.00 0.04 0.50 -0.75 4.35 4.14 2b5xA10 LEU 26 HB2 -0.03 -0.01 0.21 -0.04 1.64 1.76 2b5xA10 LEU 26 HB3 -0.02 -0.03 -0.07 -0.04 1.64 1.48 2b5xA10 LEU 26 HG -0.02 -0.02 -0.11 -0.04 1.64 1.45 2b5xA10 LEU 26 HD13 -0.03 -0.05 -0.32 -0.04 0.93 0.48 2b5xA10 LEU 26 HD23 0.01 0.01 -0.17 -0.04 0.89 0.71 2b5xA10 ILE 27 H -0.01 0.52 0.15 -0.55 8.25 8.35 2b5xA10 ILE 27 HA 0.02 0.20 0.54 -0.75 4.18 4.18 2b5xA10 ILE 27 HB 0.02 0.05 -0.13 -0.04 1.89 1.78 2b5xA10 ILE 27 HG12 -0.03 -0.09 0.04 -0.04 1.49 1.37 2b5xA10 ILE 27 HG13 -0.01 0.06 -0.22 -0.04 1.21 1.00 2b5xA10 ILE 27 HG23 0.03 -0.04 -0.16 -0.04 0.93 0.71 2b5xA10 ILE 27 HD13 -0.01 -0.02 -0.27 -0.04 0.88 0.54 2b5xA10 GLY 28 H 0.02 0.62 0.25 -0.55 8.43 8.78 2b5xA10 GLY 28 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 2b5xA10 GLY 28 HA3 0.01 0.16 0.74 -0.51 4.01 4.41 2b5xA10 GLU 29 H 0.02 0.05 0.10 -0.55 8.60 8.23 2b5xA10 GLU 29 HA 0.02 0.11 0.84 -0.75 4.29 4.51 2b5xA10 GLU 29 HB2 0.01 0.02 -0.39 -0.04 2.09 1.69 2b5xA10 GLU 29 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 2b5xA10 GLU 29 HG2 0.02 0.02 -0.11 -0.04 2.34 2.23 2b5xA10 GLU 29 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2b5xA10 LYS 30 H 0.03 0.16 0.22 -0.55 8.42 8.28 2b5xA10 LYS 30 HA 0.04 0.20 0.90 -0.75 4.32 4.70 2b5xA10 LYS 30 HB2 0.04 -0.02 -0.05 -0.04 1.87 1.81 2b5xA10 LYS 30 HB3 0.05 0.18 -0.19 -0.04 1.79 1.79 2b5xA10 LYS 30 HG2 0.03 0.08 -0.05 -0.04 1.46 1.49 2b5xA10 LYS 30 HG3 0.03 -0.12 -0.44 -0.04 1.46 0.88 2b5xA10 LYS 30 HD2 0.03 -0.04 -0.18 -0.04 1.69 1.47 2b5xA10 LYS 30 HD3 0.04 -0.05 -0.42 -0.04 1.68 1.22 2b5xA10 LYS 30 HE2 0.03 -0.04 -0.15 -0.04 2.99 2.79 2b5xA10 LYS 30 HE3 0.03 0.16 -0.01 -0.04 2.99 3.13 2b5xA10 PRO 31 HA 0.09 -0.05 0.15 -0.51 4.44 4.13 2b5xA10 PRO 31 HB2 0.09 0.03 0.08 -0.04 2.28 2.44 2b5xA10 PRO 31 HB3 0.07 -0.14 0.19 -0.04 2.02 2.10 2b5xA10 PRO 31 HG2 0.05 0.08 0.11 -0.04 2.03 2.22 2b5xA10 PRO 31 HG3 0.03 0.02 0.02 -0.04 2.03 2.06 2b5xA10 PRO 31 HD2 0.05 0.38 0.35 -0.04 3.68 4.42 2b5xA10 PRO 31 HD3 0.04 0.08 0.24 -0.04 3.65 3.97 2b5xA10 THR 32 H 0.17 0.59 0.28 -0.55 8.28 8.78 2b5xA10 THR 32 HA 0.10 0.28 0.94 -0.75 4.39 4.96 2b5xA10 THR 32 HB 0.09 -0.09 -0.07 -0.04 4.32 4.21 2b5xA10 THR 32 HG23 0.00 -0.03 -0.25 -0.04 1.22 0.90 2b5xA10 LEU 33 H 0.09 0.63 0.29 -0.55 8.37 8.84 2b5xA10 LEU 33 HA 0.17 0.20 0.98 -0.75 4.35 4.95 2b5xA10 LEU 33 HB2 0.06 -0.00 -0.08 -0.04 1.64 1.58 2b5xA10 LEU 33 HB3 0.02 0.10 0.13 -0.04 1.64 1.85 2b5xA10 LEU 33 HG -0.68 -0.04 -0.28 -0.04 1.64 0.60 2b5xA10 LEU 33 HD13 -0.15 0.00 -0.09 -0.04 0.93 0.65 2b5xA10 LEU 33 HD23 -0.39 -0.01 -0.16 -0.04 0.89 0.29 2b5xA10 ILE 34 H 0.23 0.63 0.34 -0.55 8.25 8.91 2b5xA10 ILE 34 HA -0.04 0.33 0.92 -0.75 4.18 4.64 2b5xA10 ILE 34 HB 0.31 -0.05 0.04 -0.04 1.89 2.16 2b5xA10 ILE 34 HG12 -0.06 0.05 -0.22 -0.04 1.49 1.22 2b5xA10 ILE 34 HG13 0.11 0.01 -0.23 -0.04 1.21 1.05 2b5xA10 ILE 34 HG23 -0.45 -0.00 -0.18 -0.04 0.93 0.25 2b5xA10 ILE 34 HD13 -0.21 -0.01 -0.14 -0.04 0.88 0.49 2b5xA10 HIS 35 H 0.06 0.41 0.38 -0.55 8.41 8.72 2b5xA10 HIS 35 HA 0.36 0.29 1.12 -0.75 4.63 5.65 2b5xA10 HIS 35 HB2 0.05 -0.07 0.02 -0.04 3.26 3.22 2b5xA10 HIS 35 HB3 0.20 -0.02 0.05 -0.04 3.20 3.38 2b5xA10 HIS 35 HD2 -0.04 0.17 -0.07 -0.04 6.97 6.99 2b5xA10 HIS 35 HE1 -0.55 0.00 -0.15 -0.04 7.75 7.01 2b5xA10 PHE 36 H 0.58 0.71 0.37 -0.55 8.34 9.45 2b5xA10 PHE 36 HA 0.13 0.31 0.96 -0.75 4.62 5.27 2b5xA10 PHE 36 HB2 0.30 -0.08 0.14 -0.04 3.15 3.47 2b5xA10 PHE 36 HB3 0.04 0.05 0.06 -0.04 3.06 3.16 2b5xA10 PHE 36 HD2 0.10 0.02 -0.20 -0.04 7.28 7.15 2b5xA10 PHE 36 HE2 -0.36 -0.01 -0.18 -0.04 7.38 6.79 2b5xA10 PHE 36 HZ -1.26 0.03 -0.16 -0.04 7.32 5.90 2b5xA10 TRP 37 H -0.13 0.58 0.44 -0.55 7.97 8.32 2b5xA10 TRP 37 HA -0.01 0.02 0.91 -0.75 4.62 4.78 2b5xA10 TRP 37 HB2 -0.00 -0.06 0.06 -0.04 3.23 3.19 2b5xA10 TRP 37 HB3 0.06 0.05 -0.22 -0.04 3.23 3.08 2b5xA10 TRP 37 HD1 0.02 -0.02 -0.32 -0.04 7.22 6.86 2b5xA10 TRP 37 HE1 0.01 -0.02 -0.32 -0.04 10.20 9.83 2b5xA10 TRP 37 HE3 0.06 -0.04 -0.24 -0.04 7.59 7.33 2b5xA10 TRP 37 HZ2 0.09 0.05 -0.19 -0.04 7.44 7.35 2b5xA10 TRP 37 HZ3 0.18 0.03 -0.15 -0.04 7.13 7.15 2b5xA10 TRP 37 HH2 0.09 0.07 -0.10 -0.04 7.19 7.21 2b5xA10 SER 38 H 0.09 0.22 0.16 -0.55 8.46 8.38 2b5xA10 SER 38 HA -0.94 0.19 0.86 -0.75 4.49 3.84 2b5xA10 SER 38 HB2 -0.08 -0.01 0.09 -0.04 3.95 3.91 2b5xA10 SER 38 HB3 -0.13 -0.10 0.07 -0.04 3.93 3.72 2b5xA10 ILE 39 H 0.25 0.24 0.10 -0.55 8.25 8.29 2b5xA10 ILE 39 HA 0.26 0.11 0.41 -0.75 4.18 4.20 2b5xA10 ILE 39 HB 0.16 0.08 0.04 -0.04 1.89 2.12 2b5xA10 ILE 39 HG12 0.06 -0.07 0.01 -0.04 1.49 1.45 2b5xA10 ILE 39 HG13 0.06 -0.01 -0.27 -0.04 1.21 0.95 2b5xA10 ILE 39 HG23 0.27 0.02 -0.03 -0.04 0.93 1.15 2b5xA10 ILE 39 HD13 -0.04 0.07 -0.14 -0.04 0.88 0.72 2b5xA10 SER 40 H 0.04 -0.03 -0.48 -0.55 8.46 7.44 2b5xA10 SER 40 HA 0.05 0.12 0.36 -0.75 4.49 4.26 2b5xA10 SER 40 HB2 0.02 0.07 0.03 -0.04 3.95 4.03 2b5xA10 SER 40 HB3 0.02 -0.11 -0.03 -0.04 3.93 3.77 2b5xA10 CYS 41 H 0.09 0.38 -0.41 -0.55 8.50 8.01 2b5xA10 CYS 41 HA 0.09 0.18 0.79 -0.75 4.58 4.89 2b5xA10 CYS 41 HB2 0.09 -0.02 0.09 -0.04 2.97 3.08 2b5xA10 CYS 41 HB3 0.08 -0.04 0.02 -0.04 2.97 3.00 2b5xA10 HIS 42 H 0.17 0.25 0.18 -0.55 8.41 8.47 2b5xA10 HIS 42 HA 0.07 0.15 0.32 -0.75 4.63 4.41 2b5xA10 HIS 42 HB2 0.04 0.08 0.13 -0.04 3.26 3.48 2b5xA10 HIS 42 HB3 0.04 -0.02 0.14 -0.04 3.20 3.32 2b5xA10 HIS 42 HD2 0.03 -0.03 -0.19 -0.04 6.97 6.74 2b5xA10 HIS 42 HE1 0.03 0.05 -0.02 -0.04 7.75 7.77 2b5xA10 LEU 43 H 0.14 0.13 -0.08 -0.55 8.37 8.02 2b5xA10 LEU 43 HA 0.05 0.10 0.41 -0.75 4.35 4.15 2b5xA10 LEU 43 HB2 0.10 0.03 0.15 -0.04 1.64 1.88 2b5xA10 LEU 43 HB3 0.10 0.02 0.03 -0.04 1.64 1.75 2b5xA10 LEU 43 HG 0.12 0.02 0.02 -0.04 1.64 1.77 2b5xA10 LEU 43 HD13 0.08 0.01 0.00 -0.04 0.93 0.98 2b5xA10 LEU 43 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.89 2b5xA10 CYS 44 H 0.09 0.18 -0.37 -0.55 8.50 7.85 2b5xA10 CYS 44 HA 0.11 -0.00 0.58 -0.75 4.58 4.51 2b5xA10 CYS 44 HB2 0.18 0.33 0.14 -0.04 2.97 3.58 2b5xA10 CYS 44 HB3 0.38 -0.07 -0.03 -0.04 2.97 3.21 2b5xA10 LYS 45 H -0.02 0.33 -0.14 -0.55 8.42 8.05 2b5xA10 LYS 45 HA -0.29 0.02 0.30 -0.75 4.32 3.59 2b5xA10 LYS 45 HB2 -0.25 0.09 0.05 -0.04 1.87 1.72 2b5xA10 LYS 45 HB3 0.04 0.01 0.12 -0.04 1.79 1.92 2b5xA10 LYS 45 HG2 0.05 0.05 0.01 -0.04 1.46 1.53 2b5xA10 LYS 45 HG3 0.08 -0.01 0.00 -0.04 1.46 1.50 2b5xA10 LYS 45 HD2 0.39 0.00 0.00 -0.04 1.69 2.05 2b5xA10 LYS 45 HD3 0.22 -0.11 -0.03 -0.04 1.68 1.72 2b5xA10 LYS 45 HE2 0.21 -0.14 0.06 -0.04 2.99 3.08 2b5xA10 LYS 45 HE3 0.14 0.19 0.02 -0.04 2.99 3.30 2b5xA10 GLU 46 H -0.16 0.22 -0.45 -0.55 8.60 7.66 2b5xA10 GLU 46 HA -0.13 0.18 0.78 -0.75 4.29 4.36 2b5xA10 GLU 46 HB2 -0.06 0.00 0.19 -0.04 2.09 2.19 2b5xA10 GLU 46 HB3 -0.04 -0.05 0.08 -0.04 1.99 1.94 2b5xA10 GLU 46 HG2 -0.45 0.11 -0.08 -0.04 2.34 1.88 2b5xA10 GLU 46 HG3 -0.04 -0.07 -0.03 -0.04 2.34 2.16 2b5xA10 ALA 47 H -0.07 0.55 0.14 -0.55 8.40 8.48 2b5xA10 ALA 47 HA -0.09 -0.03 0.41 -0.75 4.34 3.87 2b5xA10 ALA 47 HB3 0.01 -0.01 0.12 -0.04 1.41 1.50 2b5xA10 MET 48 H -0.27 0.68 -0.10 -0.55 8.47 8.22 2b5xA10 MET 48 HA -0.47 -0.06 0.18 -0.75 4.52 3.42 2b5xA10 MET 48 HB2 -0.94 0.11 0.04 -0.04 2.15 1.31 2b5xA10 MET 48 HB3 -0.63 -0.01 -0.05 -0.04 2.03 1.29 2b5xA10 MET 48 HG2 -0.22 -0.02 -0.23 -0.04 2.63 2.12 2b5xA10 MET 48 HG3 -0.63 -0.04 -0.11 -0.04 2.56 1.74 2b5xA10 MET 48 HE3 -1.73 0.00 -0.13 -0.04 2.10 0.21 2b5xA10 PRO 49 HA -0.05 0.28 0.55 -0.51 4.44 4.71 2b5xA10 PRO 49 HB2 -0.03 -0.01 0.02 -0.04 2.28 2.22 2b5xA10 PRO 49 HB3 0.01 0.06 0.15 -0.04 2.02 2.20 2b5xA10 PRO 49 HG2 -0.08 0.09 0.15 -0.04 2.03 2.15 2b5xA10 PRO 49 HG3 -0.04 0.04 0.15 -0.04 2.03 2.14 2b5xA10 PRO 49 HD2 -0.28 -0.08 -0.49 -0.04 3.68 2.79 2b5xA10 PRO 49 HD3 -0.39 0.09 0.08 -0.04 3.65 3.39 2b5xA10 GLN 50 H -0.11 0.40 -0.33 -0.55 8.47 7.88 2b5xA10 GLN 50 HA -0.01 0.04 0.55 -0.75 4.36 4.18 2b5xA10 GLN 50 HB2 -0.03 0.01 0.14 -0.04 2.15 2.23 2b5xA10 GLN 50 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.92 2b5xA10 GLN 50 HG2 0.02 -0.05 0.07 -0.04 2.40 2.40 2b5xA10 GLN 50 HG3 0.02 0.04 0.07 -0.04 2.39 2.48 2b5xA10 GLN 50 HE21 0.07 0.53 -0.00 -0.04 6.97 7.53 2b5xA10 GLN 50 HE22 0.29 -0.08 -0.17 -0.04 7.69 7.69 2b5xA10 VAL 51 H -0.18 0.67 -0.07 -0.55 8.24 8.10 2b5xA10 VAL 51 HA -0.13 -0.05 0.31 -0.75 4.13 3.50 2b5xA10 VAL 51 HB -0.39 0.20 0.08 -0.04 2.12 1.96 2b5xA10 VAL 51 HG13 -0.46 -0.03 -0.14 -0.04 0.97 0.30 2b5xA10 VAL 51 HG23 -0.72 -0.00 -0.16 -0.04 0.95 0.03 2b5xA10 ASN 52 H -0.09 0.46 -0.37 -0.55 8.53 7.98 2b5xA10 ASN 52 HA -0.03 -0.06 0.37 -0.75 4.76 4.28 2b5xA10 ASN 52 HB2 -0.02 0.07 -0.21 -0.04 2.88 2.68 2b5xA10 ASN 52 HB3 -0.04 0.15 0.17 -0.04 2.79 3.04 2b5xA10 ASN 52 HD21 -0.02 0.46 0.21 -0.04 7.03 7.64 2b5xA10 ASN 52 HD22 -0.01 -0.13 0.01 -0.04 7.74 7.57 2b5xA10 GLU 53 H 0.00 0.44 -0.05 -0.55 8.60 8.44 2b5xA10 GLU 53 HA -0.02 0.05 0.37 -0.75 4.29 3.94 2b5xA10 GLU 53 HB2 -0.05 -0.05 0.08 -0.04 2.09 2.03 2b5xA10 GLU 53 HB3 -0.02 0.01 0.09 -0.04 1.99 2.03 2b5xA10 GLU 53 HG2 0.00 0.11 0.18 -0.04 2.34 2.59 2b5xA10 GLU 53 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 2b5xA10 PHE 54 H 0.17 0.63 -0.20 -0.55 8.34 8.38 2b5xA10 PHE 54 HA 0.04 -0.02 0.31 -0.75 4.62 4.20 2b5xA10 PHE 54 HB2 0.01 0.15 -0.05 -0.04 3.15 3.21 2b5xA10 PHE 54 HB3 0.06 0.04 0.01 -0.04 3.06 3.13 2b5xA10 PHE 54 HD2 0.12 0.05 -0.23 -0.04 7.28 7.18 2b5xA10 PHE 54 HE2 0.01 -0.03 -0.19 -0.04 7.38 7.13 2b5xA10 PHE 54 HZ -0.05 0.03 -0.35 -0.04 7.32 6.90 2b5xA10 ARG 55 H 0.18 0.62 -0.16 -0.55 8.46 8.54 2b5xA10 ARG 55 HA 0.21 0.01 0.26 -0.75 4.34 4.07 2b5xA10 ARG 55 HB2 0.09 -0.04 0.09 -0.04 1.90 2.00 2b5xA10 ARG 55 HB3 0.05 0.17 0.16 -0.04 1.80 2.13 2b5xA10 ARG 55 HG2 0.09 -0.01 -0.02 -0.04 1.67 1.69 2b5xA10 ARG 55 HG3 0.05 -0.15 -0.10 -0.04 1.67 1.43 2b5xA10 ARG 55 HD2 0.05 0.01 -0.40 -0.04 3.22 2.84 2b5xA10 ARG 55 HD3 0.05 0.04 -0.18 -0.04 3.22 3.08 2b5xA10 ASP 56 H 0.02 0.38 -0.23 -0.55 8.40 8.02 2b5xA10 ASP 56 HA -0.00 0.07 0.44 -0.75 4.63 4.38 2b5xA10 ASP 56 HB2 -0.01 0.05 0.10 -0.04 2.71 2.80 2b5xA10 ASP 56 HB3 -0.05 0.04 0.09 -0.04 2.70 2.73 2b5xA10 LYS 57 H -0.15 0.64 -0.08 -0.55 8.42 8.28 2b5xA10 LYS 57 HA -0.31 -0.02 0.27 -0.75 4.32 3.51 2b5xA10 LYS 57 HB2 -0.68 0.08 0.16 -0.04 1.87 1.39 2b5xA10 LYS 57 HB3 -1.38 -0.07 -0.04 -0.04 1.79 0.26 2b5xA10 LYS 57 HG2 -0.31 -0.06 0.04 -0.04 1.46 1.08 2b5xA10 LYS 57 HG3 -0.23 0.09 0.06 -0.04 1.46 1.35 2b5xA10 LYS 57 HD2 -0.31 -0.04 -0.04 -0.04 1.69 1.26 2b5xA10 LYS 57 HD3 -0.16 -0.05 -0.04 -0.04 1.68 1.38 2b5xA10 LYS 57 HE2 -0.14 0.03 -0.59 -0.04 2.99 2.24 2b5xA10 LYS 57 HE3 -0.35 -0.00 -0.11 -0.04 2.99 2.48 2b5xA10 TYR 58 H -0.16 0.48 -0.27 -0.55 8.29 7.79 2b5xA10 TYR 58 HA -0.02 0.14 0.71 -0.75 4.56 4.63 2b5xA10 TYR 58 HB2 0.04 0.10 -0.04 -0.04 3.06 3.12 2b5xA10 TYR 58 HB3 0.01 -0.05 0.02 -0.04 2.98 2.91 2b5xA10 TYR 58 HD2 -0.28 0.07 -0.07 -0.04 7.15 6.82 2b5xA10 TYR 58 HE2 -0.51 -0.04 -0.06 -0.04 6.85 6.20 2b5xA10 GLN 59 H 0.00 0.37 -0.33 -0.55 8.47 7.96 2b5xA10 GLN 59 HA 0.08 0.15 0.36 -0.75 4.36 4.20 2b5xA10 GLN 59 HB2 0.01 0.14 0.25 -0.04 2.15 2.51 2b5xA10 GLN 59 HB3 0.01 -0.06 0.10 -0.04 2.02 2.03 2b5xA10 GLN 59 HG2 0.02 -0.06 0.01 -0.04 2.40 2.32 2b5xA10 GLN 59 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.34 2b5xA10 GLN 59 HE21 0.06 0.08 0.18 -0.04 6.97 7.25 2b5xA10 GLN 59 HE22 0.06 -0.10 0.03 -0.04 7.69 7.64 2b5xA10 ASP 60 H 0.04 0.12 -0.39 -0.55 8.40 7.62 2b5xA10 ASP 60 HA 0.03 0.12 0.48 -0.75 4.63 4.51 2b5xA10 ASP 60 HB2 0.02 -0.03 0.03 -0.04 2.71 2.69 2b5xA10 ASP 60 HB3 0.03 0.01 0.00 -0.04 2.70 2.70 2b5xA10 GLN 61 H 0.09 0.43 -0.25 -0.55 8.47 8.19 2b5xA10 GLN 61 HA 0.05 0.12 0.78 -0.75 4.36 4.56 2b5xA10 GLN 61 HB2 0.13 0.04 -0.02 -0.04 2.15 2.26 2b5xA10 GLN 61 HB3 0.06 -0.05 0.05 -0.04 2.02 2.05 2b5xA10 GLN 61 HG2 0.05 0.09 -0.14 -0.04 2.40 2.36 2b5xA10 GLN 61 HG3 0.07 -0.12 -0.41 -0.04 2.39 1.88 2b5xA10 GLN 61 HE21 0.13 0.03 -0.03 -0.04 6.97 7.06 2b5xA10 GLN 61 HE22 0.12 -0.04 -0.03 -0.04 7.69 7.70 2b5xA10 LEU 62 H 0.10 0.36 0.14 -0.55 8.37 8.43 2b5xA10 LEU 62 HA 0.09 0.20 0.72 -0.75 4.35 4.60 2b5xA10 LEU 62 HB2 0.11 -0.05 -0.27 -0.04 1.64 1.40 2b5xA10 LEU 62 HB3 0.21 0.04 -0.09 -0.04 1.64 1.76 2b5xA10 LEU 62 HG 0.16 0.15 -0.43 -0.04 1.64 1.49 2b5xA10 LEU 62 HD13 0.11 -0.02 -0.32 -0.04 0.93 0.66 2b5xA10 LEU 62 HD23 0.34 -0.04 -0.22 -0.04 0.89 0.94 2b5xA10 ASN 63 H 0.09 0.63 0.30 -0.55 8.53 9.00 2b5xA10 ASN 63 HA 0.07 0.16 0.86 -0.75 4.76 5.10 2b5xA10 ASN 63 HB2 0.05 -0.13 0.04 -0.04 2.88 2.80 2b5xA10 ASN 63 HB3 0.04 -0.05 0.05 -0.04 2.79 2.79 2b5xA10 ASN 63 HD21 0.06 0.35 -0.16 -0.04 7.03 7.23 2b5xA10 ASN 63 HD22 0.04 -0.05 -0.00 -0.04 7.74 7.68 2b5xA10 VAL 64 H 0.07 0.30 0.22 -0.55 8.24 8.28 2b5xA10 VAL 64 HA 0.07 0.24 1.00 -0.75 4.13 4.69 2b5xA10 VAL 64 HB 0.12 -0.01 0.03 -0.04 2.12 2.22 2b5xA10 VAL 64 HG13 0.21 -0.02 -0.08 -0.04 0.97 1.04 2b5xA10 VAL 64 HG23 0.20 0.04 -0.33 -0.04 0.95 0.81 2b5xA10 VAL 65 H 0.06 0.61 0.42 -0.55 8.24 8.78 2b5xA10 VAL 65 HA 0.09 0.31 0.48 -0.75 4.13 4.26 2b5xA10 VAL 65 HB 0.04 0.08 -0.09 -0.04 2.12 2.12 2b5xA10 VAL 65 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.74 2b5xA10 VAL 65 HG23 0.09 0.00 -0.08 -0.04 0.95 0.92 2b5xA10 ALA 66 H 0.12 0.52 0.35 -0.55 8.40 8.84 2b5xA10 ALA 66 HA 0.09 0.04 0.78 -0.75 4.34 4.50 2b5xA10 ALA 66 HB3 0.28 -0.00 -0.07 -0.04 1.41 1.57 2b5xA10 VAL 67 H 0.08 0.67 0.37 -0.55 8.24 8.81 2b5xA10 VAL 67 HA -0.34 0.28 1.01 -0.75 4.13 4.32 2b5xA10 VAL 67 HB -0.51 -0.01 -0.01 -0.04 2.12 1.55 2b5xA10 VAL 67 HG13 -0.84 0.01 -0.09 -0.04 0.97 0.01 2b5xA10 VAL 67 HG23 -0.80 -0.03 -0.02 -0.04 0.95 0.06 2b5xA10 HIS 68 H -0.27 0.45 0.30 -0.55 8.41 8.34 2b5xA10 HIS 68 HA -0.95 0.17 0.91 -0.75 4.63 4.01 2b5xA10 HIS 68 HB2 -0.50 -0.01 0.01 -0.04 3.26 2.73 2b5xA10 HIS 68 HB3 -0.37 -0.04 0.11 -0.04 3.20 2.86 2b5xA10 HIS 68 HD2 -2.84 0.01 -0.12 -0.04 6.97 3.99 2b5xA10 HIS 68 HE1 -0.27 -0.14 0.15 -0.04 7.75 7.44 2b5xA10 MET 69 H -0.80 0.67 0.41 -0.55 8.47 8.20 2b5xA10 MET 69 HA -0.37 0.15 0.65 -0.75 4.52 4.20 2b5xA10 MET 69 HB2 -0.23 0.01 0.03 -0.04 2.15 1.92 2b5xA10 MET 69 HB3 -0.33 -0.05 0.06 -0.04 2.03 1.67 2b5xA10 MET 69 HG2 -0.19 0.03 -0.16 -0.04 2.63 2.27 2b5xA10 MET 69 HG3 -0.19 -0.16 -0.33 -0.04 2.56 1.84 2b5xA10 MET 69 HE3 -0.12 0.01 -0.15 -0.04 2.10 1.80 2b5xA10 PRO 70 HA -0.04 0.14 0.40 -0.51 4.44 4.43 2b5xA10 PRO 70 HB2 -0.03 0.01 0.08 -0.04 2.28 2.30 2b5xA10 PRO 70 HB3 -0.04 0.06 0.05 -0.04 2.02 2.04 2b5xA10 PRO 70 HG2 -0.05 0.05 0.02 -0.04 2.03 2.01 2b5xA10 PRO 70 HG3 -0.04 0.12 0.07 -0.04 2.03 2.14 2b5xA10 PRO 70 HD2 -0.17 0.07 0.14 -0.04 3.68 3.69 2b5xA10 PRO 70 HD3 -0.19 0.24 0.25 -0.04 3.65 3.91 2b5xA10 ARG 71 H -0.14 0.51 -0.16 -0.55 8.46 8.12 2b5xA10 ARG 71 HA -0.07 0.13 0.23 -0.75 4.34 3.88 2b5xA10 ARG 71 HB2 -0.12 0.03 -0.05 -0.04 1.90 1.72 2b5xA10 ARG 71 HB3 -0.09 -0.13 0.06 -0.04 1.80 1.59 2b5xA10 ARG 71 HG2 -0.03 -0.03 -0.25 -0.04 1.67 1.32 2b5xA10 ARG 71 HG3 -0.05 0.08 -0.04 -0.04 1.67 1.62 2b5xA10 ARG 71 HD2 -0.04 0.02 -0.12 -0.04 3.22 3.04 2b5xA10 ARG 71 HD3 -0.03 -0.12 -0.10 -0.04 3.22 2.93 2b5xA10 SER 72 H -0.03 0.02 -0.18 -0.55 8.46 7.71 2b5xA10 SER 72 HA -0.02 0.29 0.73 -0.75 4.49 4.74 2b5xA10 SER 72 HB2 -0.00 -0.25 -0.05 -0.04 3.95 3.61 2b5xA10 SER 72 HB3 -0.01 0.11 0.07 -0.04 3.93 4.07 2b5xA10 GLU 73 H -0.01 0.24 0.13 -0.55 8.60 8.42 2b5xA10 GLU 73 HA -0.01 0.16 0.49 -0.75 4.29 4.17 2b5xA10 GLU 73 HB2 -0.01 0.08 0.12 -0.04 2.09 2.24 2b5xA10 GLU 73 HB3 -0.01 0.00 0.12 -0.04 1.99 2.07 2b5xA10 GLU 73 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.18 2b5xA10 GLU 73 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 2b5xA10 ASP 74 H -0.00 0.09 -0.22 -0.55 8.40 7.72 2b5xA10 ASP 74 HA -0.01 0.15 0.43 -0.75 4.63 4.45 2b5xA10 ASP 74 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 2b5xA10 ASP 74 HB3 0.01 -0.06 -0.07 -0.04 2.70 2.54 2b5xA10 ASP 75 H -0.00 0.30 -0.60 -0.55 8.40 7.55 2b5xA10 ASP 75 HA 0.06 0.08 0.53 -0.75 4.63 4.55 2b5xA10 ASP 75 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 2b5xA10 ASP 75 HB3 0.07 0.21 0.28 -0.04 2.70 3.21 2b5xA10 LEU 76 H -0.02 0.29 -0.36 -0.55 8.37 7.73 2b5xA10 LEU 76 HA -0.03 0.12 0.52 -0.75 4.35 4.21 2b5xA10 LEU 76 HB2 -0.02 0.10 -0.04 -0.04 1.64 1.64 2b5xA10 LEU 76 HB3 -0.02 0.12 0.16 -0.04 1.64 1.85 2b5xA10 LEU 76 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 2b5xA10 LEU 76 HD13 -0.01 0.01 0.07 -0.04 0.93 0.95 2b5xA10 LEU 76 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 2b5xA10 ASP 77 H -0.06 0.15 -0.28 -0.55 8.40 7.66 2b5xA10 ASP 77 HA -0.05 0.27 0.83 -0.75 4.63 4.93 2b5xA10 ASP 77 HB2 -0.04 0.12 0.02 -0.04 2.71 2.78 2b5xA10 ASP 77 HB3 -0.05 -0.01 0.16 -0.04 2.70 2.75 2b5xA10 PRO 78 HA -0.14 0.07 0.28 -0.51 4.44 4.14 2b5xA10 PRO 78 HB2 -0.07 0.05 -0.00 -0.04 2.28 2.22 2b5xA10 PRO 78 HB3 -0.07 0.02 -0.05 -0.04 2.02 1.88 2b5xA10 PRO 78 HG2 -0.06 0.04 0.04 -0.04 2.03 2.01 2b5xA10 PRO 78 HG3 -0.05 0.17 0.03 -0.04 2.03 2.14 2b5xA10 PRO 78 HD2 -0.05 0.10 0.24 -0.04 3.68 3.93 2b5xA10 PRO 78 HD3 -0.05 0.30 0.11 -0.04 3.65 3.97 2b5xA10 GLY 79 H -0.06 0.08 -0.39 -0.55 8.43 7.52 2b5xA10 GLY 79 HA2 -0.05 0.14 0.50 -0.51 4.01 4.08 2b5xA10 GLY 79 HA3 -0.05 0.10 0.27 -0.51 4.01 3.83 2b5xA10 LYS 80 H -0.06 0.09 -0.24 -0.55 8.42 7.64 2b5xA10 LYS 80 HA -0.04 0.09 0.43 -0.75 4.32 4.05 2b5xA10 LYS 80 HB2 -0.08 0.17 0.15 -0.04 1.87 2.07 2b5xA10 LYS 80 HB3 -0.04 0.01 0.02 -0.04 1.79 1.74 2b5xA10 LYS 80 HG2 -0.02 0.02 0.03 -0.04 1.46 1.44 2b5xA10 LYS 80 HG3 -0.04 -0.09 0.05 -0.04 1.46 1.34 2b5xA10 LYS 80 HD2 -0.03 0.04 0.10 -0.04 1.69 1.75 2b5xA10 LYS 80 HD3 -0.02 0.02 0.07 -0.04 1.68 1.71 2b5xA10 LYS 80 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2b5xA10 LYS 80 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2b5xA10 ILE 81 H -0.14 0.31 -0.20 -0.55 8.25 7.67 2b5xA10 ILE 81 HA -0.16 -0.01 0.33 -0.75 4.18 3.59 2b5xA10 ILE 81 HB -0.21 0.07 0.07 -0.04 1.89 1.79 2b5xA10 ILE 81 HG12 -1.27 -0.10 -0.03 -0.04 1.49 0.06 2b5xA10 ILE 81 HG13 -0.40 0.12 -0.03 -0.04 1.21 0.86 2b5xA10 ILE 81 HG23 -0.25 -0.00 -0.18 -0.04 0.93 0.46 2b5xA10 ILE 81 HD13 -0.50 0.04 -0.18 -0.04 0.88 0.20 2b5xA10 LYS 82 H -0.06 0.61 -0.14 -0.55 8.42 8.28 2b5xA10 LYS 82 HA 0.03 0.01 0.31 -0.75 4.32 3.91 2b5xA10 LYS 82 HB2 -0.04 0.05 0.13 -0.04 1.87 1.97 2b5xA10 LYS 82 HB3 -0.04 0.04 0.19 -0.04 1.79 1.95 2b5xA10 LYS 82 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 2b5xA10 LYS 82 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 2b5xA10 LYS 82 HD2 -0.02 0.03 -0.21 -0.04 1.69 1.45 2b5xA10 LYS 82 HD3 -0.01 -0.04 -0.29 -0.04 1.68 1.31 2b5xA10 LYS 82 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.87 2b5xA10 LYS 82 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 2b5xA10 GLU 83 H -0.02 0.59 -0.16 -0.55 8.60 8.46 2b5xA10 GLU 83 HA -0.02 0.03 0.26 -0.75 4.29 3.80 2b5xA10 GLU 83 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 2b5xA10 GLU 83 HB3 -0.02 0.02 0.13 -0.04 1.99 2.08 2b5xA10 GLU 83 HG2 -0.03 0.00 -0.14 -0.04 2.34 2.13 2b5xA10 GLU 83 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 2b5xA10 THR 84 H -0.00 0.60 -0.16 -0.55 8.28 8.17 2b5xA10 THR 84 HA -0.12 0.03 0.41 -0.75 4.39 3.95 2b5xA10 THR 84 HB 0.10 0.07 0.17 -0.04 4.32 4.63 2b5xA10 THR 84 HG23 0.20 -0.03 -0.06 -0.04 1.22 1.29 2b5xA10 ALA 85 H 0.13 0.70 -0.02 -0.55 8.40 8.66 2b5xA10 ALA 85 HA 0.20 -0.07 0.33 -0.75 4.34 4.04 2b5xA10 ALA 85 HB3 0.22 0.04 0.03 -0.04 1.41 1.66 2b5xA10 ALA 86 H 0.02 0.61 -0.18 -0.55 8.40 8.31 2b5xA10 ALA 86 HA 0.01 0.03 0.30 -0.75 4.34 3.94 2b5xA10 ALA 86 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 2b5xA10 GLU 87 H -0.10 0.32 -0.53 -0.55 8.60 7.74 2b5xA10 GLU 87 HA -0.04 0.09 0.59 -0.75 4.29 4.18 2b5xA10 GLU 87 HB2 -0.22 0.13 0.21 -0.04 2.09 2.17 2b5xA10 GLU 87 HB3 -0.12 -0.06 0.05 -0.04 1.99 1.81 2b5xA10 GLU 87 HG2 -0.06 0.07 -0.01 -0.04 2.34 2.30 2b5xA10 GLU 87 HG3 -0.07 -0.07 0.02 -0.04 2.34 2.17 2b5xA10 HIS 88 H -0.22 0.42 0.07 -0.55 8.41 8.13 2b5xA10 HIS 88 HA -0.03 0.06 0.51 -0.75 4.63 4.41 2b5xA10 HIS 88 HB2 -0.07 0.02 0.04 -0.04 3.26 3.21 2b5xA10 HIS 88 HB3 -0.10 -0.09 -0.21 -0.04 3.20 2.75 2b5xA10 HIS 88 HD2 0.07 -0.09 -0.22 -0.04 6.97 6.69 2b5xA10 HIS 88 HE1 0.01 -0.01 0.04 -0.04 7.75 7.75 2b5xA10 ASP 89 H 0.03 0.34 -0.44 -0.55 8.40 7.78 2b5xA10 ASP 89 HA 0.01 0.09 0.14 -0.75 4.63 4.12 2b5xA10 ASP 89 HB2 0.01 0.05 -0.25 -0.04 2.71 2.48 2b5xA10 ASP 89 HB3 0.01 0.06 0.11 -0.04 2.70 2.84 2b5xA10 ILE 90 H 0.01 0.13 -0.36 -0.55 8.25 7.48 2b5xA10 ILE 90 HA -0.07 0.01 0.45 -0.75 4.18 3.82 2b5xA10 ILE 90 HB -0.22 -0.03 -0.10 -0.04 1.89 1.50 2b5xA10 ILE 90 HG12 -0.00 0.13 0.07 -0.04 1.49 1.64 2b5xA10 ILE 90 HG13 -0.02 0.04 -0.11 -0.04 1.21 1.09 2b5xA10 ILE 90 HG23 -0.27 -0.03 -0.13 -0.04 0.93 0.47 2b5xA10 ILE 90 HD13 -0.41 -0.03 -0.10 -0.04 0.88 0.30 2b5xA10 THR 91 H -0.01 0.16 0.16 -0.55 8.28 8.05 2b5xA10 THR 91 HA 0.04 0.13 0.60 -0.75 4.39 4.40 2b5xA10 THR 91 HB 0.03 -0.02 0.03 -0.04 4.32 4.32 2b5xA10 THR 91 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 2b5xA10 GLN 92 H 0.02 -0.06 -0.08 -0.55 8.47 7.80 2b5xA10 GLN 92 HA 0.06 0.15 0.52 -0.75 4.36 4.34 2b5xA10 GLN 92 HB2 0.08 0.20 -0.29 -0.04 2.15 2.10 2b5xA10 GLN 92 HB3 0.07 -0.05 -0.05 -0.04 2.02 1.94 2b5xA10 GLN 92 HG2 0.08 0.15 -0.53 -0.04 2.40 2.06 2b5xA10 GLN 92 HG3 0.10 -0.06 -0.41 -0.04 2.39 1.98 2b5xA10 GLN 92 HE21 -0.11 -0.04 -0.25 -0.04 6.97 6.53 2b5xA10 GLN 92 HE22 -0.37 -0.05 -0.19 -0.04 7.69 7.03 2b5xA10 PRO 93 HA 0.12 0.14 0.46 -0.51 4.44 4.65 2b5xA10 PRO 93 HB2 0.06 -0.08 -0.10 -0.04 2.28 2.12 2b5xA10 PRO 93 HB3 0.03 -0.08 -0.39 -0.04 2.02 1.53 2b5xA10 PRO 93 HG2 0.02 0.03 -0.01 -0.04 2.03 2.03 2b5xA10 PRO 93 HG3 0.03 0.07 -0.07 -0.04 2.03 2.01 2b5xA10 PRO 93 HD2 0.06 0.33 0.28 -0.04 3.68 4.31 2b5xA10 PRO 93 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 2b5xA10 ILE 94 H 0.22 0.61 0.41 -0.55 8.25 8.94 2b5xA10 ILE 94 HA 0.18 0.20 0.91 -0.75 4.18 4.72 2b5xA10 ILE 94 HB 0.25 -0.09 -0.01 -0.04 1.89 2.00 2b5xA10 ILE 94 HG12 0.17 -0.01 -0.41 -0.04 1.49 1.21 2b5xA10 ILE 94 HG13 0.16 0.34 -0.44 -0.04 1.21 1.22 2b5xA10 ILE 94 HG23 0.36 -0.05 -0.28 -0.04 0.93 0.92 2b5xA10 ILE 94 HD13 0.23 -0.04 -0.24 -0.04 0.88 0.78 2b5xA10 PHE 95 H 0.06 0.49 0.38 -0.55 8.34 8.72 2b5xA10 PHE 95 HA 0.20 0.19 0.93 -0.75 4.62 5.19 2b5xA10 PHE 95 HB2 0.16 0.08 0.19 -0.04 3.15 3.54 2b5xA10 PHE 95 HB3 0.10 0.03 -0.02 -0.04 3.06 3.12 2b5xA10 PHE 95 HD2 0.07 0.07 -0.21 -0.04 7.28 7.17 2b5xA10 PHE 95 HE2 0.10 -0.06 -0.08 -0.04 7.38 7.30 2b5xA10 PHE 95 HZ -0.01 -0.08 0.05 -0.04 7.32 7.24 2b5xA10 VAL 96 H 0.32 0.86 0.37 -0.55 8.24 9.24 2b5xA10 VAL 96 HA -0.08 0.18 0.87 -0.75 4.13 4.35 2b5xA10 VAL 96 HB 0.04 -0.07 -0.02 -0.04 2.12 2.04 2b5xA10 VAL 96 HG13 -0.05 0.05 -0.00 -0.04 0.97 0.92 2b5xA10 VAL 96 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.65 2b5xA10 ASP 97 H 0.05 0.45 0.27 -0.55 8.40 8.62 2b5xA10 ASP 97 HA 0.15 -0.12 0.93 -0.75 4.63 4.83 2b5xA10 ASP 97 HB2 0.44 0.13 0.02 -0.04 2.71 3.27 2b5xA10 ASP 97 HB3 0.36 0.00 0.21 -0.04 2.70 3.23 2b5xA10 SER 98 H 0.08 0.10 0.26 -0.55 8.46 8.35 2b5xA10 SER 98 HA 0.03 0.17 0.47 -0.75 4.49 4.42 2b5xA10 SER 98 HB2 0.04 -0.01 0.10 -0.04 3.95 4.04 2b5xA10 SER 98 HB3 0.02 0.10 0.14 -0.04 3.93 4.16 2b5xA10 ASP 99 H 0.10 -0.23 -0.13 -0.55 8.40 7.59 2b5xA10 ASP 99 HA 0.06 0.28 0.81 -0.75 4.63 5.02 2b5xA10 ASP 99 HB2 0.04 0.05 -0.06 -0.04 2.71 2.70 2b5xA10 ASP 99 HB3 0.06 -0.13 0.03 -0.04 2.70 2.63 2b5xA10 HIS 100 H 0.19 -0.18 0.03 -0.55 8.41 7.90 2b5xA10 HIS 100 HA 0.18 -0.03 0.46 -0.75 4.63 4.49 2b5xA10 HIS 100 HB2 0.02 0.15 -0.01 -0.04 3.26 3.38 2b5xA10 HIS 100 HB3 0.03 0.17 0.23 -0.04 3.20 3.58 2b5xA10 HIS 100 HD2 0.09 -0.01 0.06 -0.04 6.97 7.06 2b5xA10 HIS 100 HE1 0.03 0.05 -0.09 -0.04 7.75 7.70 2b5xA10 ALA 101 H 0.10 0.24 0.20 -0.55 8.40 8.39 2b5xA10 ALA 101 HA 0.01 0.10 0.28 -0.75 4.34 3.98 2b5xA10 ALA 101 HB3 0.01 0.06 0.18 -0.04 1.41 1.61 2b5xA10 LEU 102 H -0.46 0.01 -0.43 -0.55 8.37 6.95 2b5xA10 LEU 102 HA 0.12 0.13 0.46 -0.75 4.35 4.32 2b5xA10 LEU 102 HB2 -0.59 -0.02 -0.00 -0.04 1.64 0.98 2b5xA10 LEU 102 HB3 0.09 0.02 -0.13 -0.04 1.64 1.58 2b5xA10 LEU 102 HG 0.33 0.03 -0.10 -0.04 1.64 1.85 2b5xA10 LEU 102 HD13 0.11 0.02 -0.29 -0.04 0.93 0.73 2b5xA10 LEU 102 HD23 -0.13 0.02 -0.13 -0.04 0.89 0.61 2b5xA10 THR 103 H -0.14 0.36 -0.13 -0.55 8.28 7.82 2b5xA10 THR 103 HA 0.12 -0.20 0.52 -0.75 4.39 4.08 2b5xA10 THR 103 HB 0.09 0.34 0.21 -0.04 4.32 4.92 2b5xA10 THR 103 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 2b5xA10 ASP 104 H 0.03 0.26 -0.56 -0.55 8.40 7.59 2b5xA10 ASP 104 HA 0.02 0.12 0.59 -0.75 4.63 4.61 2b5xA10 ASP 104 HB2 0.02 -0.05 0.07 -0.04 2.71 2.70 2b5xA10 ASP 104 HB3 0.02 0.15 0.10 -0.04 2.70 2.92 2b5xA10 ALA 105 H 0.08 0.20 -0.29 -0.55 8.40 7.84 2b5xA10 ALA 105 HA -0.06 0.17 0.68 -0.75 4.34 4.38 2b5xA10 ALA 105 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2b5xA10 PHE 106 H 0.23 0.34 0.17 -0.55 8.34 8.53 2b5xA10 PHE 106 HA -0.03 0.26 0.67 -0.75 4.62 4.77 2b5xA10 PHE 106 HB2 0.00 -0.09 -0.12 -0.04 3.15 2.91 2b5xA10 PHE 106 HB3 -0.06 -0.04 -0.09 -0.04 3.06 2.82 2b5xA10 PHE 106 HD2 -0.18 0.04 -0.08 -0.04 7.28 7.02 2b5xA10 PHE 106 HE2 -0.20 -0.04 -0.13 -0.04 7.38 6.98 2b5xA10 PHE 106 HZ 0.24 -0.02 -0.14 -0.04 7.32 7.37 2b5xA10 GLU 107 H 0.11 0.16 0.04 -0.55 8.60 8.35 2b5xA10 GLU 107 HA 0.04 0.12 0.42 -0.75 4.29 4.12 2b5xA10 GLU 107 HB2 0.03 0.05 -0.16 -0.04 2.09 1.97 2b5xA10 GLU 107 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 2b5xA10 GLU 107 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 2b5xA10 GLU 107 HG3 0.02 0.05 0.05 -0.04 2.34 2.41 2b5xA10 ASN 108 H 0.01 -0.08 -0.16 -0.55 8.53 7.76 2b5xA10 ASN 108 HA -0.71 0.01 0.21 -0.75 4.76 3.52 2b5xA10 ASN 108 HB2 -0.11 -0.06 -0.01 -0.04 2.88 2.67 2b5xA10 ASN 108 HB3 -0.12 0.01 0.06 -0.04 2.79 2.69 2b5xA10 ASN 108 HD21 -0.36 0.01 -0.48 -0.04 7.03 6.17 2b5xA10 ASN 108 HD22 -0.46 0.42 -0.01 -0.04 7.74 7.65 2b5xA10 GLU 109 H -0.63 0.11 0.11 -0.55 8.60 7.64 2b5xA10 GLU 109 HA -0.14 0.10 0.66 -0.75 4.29 4.16 2b5xA10 GLU 109 HB2 -0.04 0.21 -0.18 -0.04 2.09 2.04 2b5xA10 GLU 109 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 2b5xA10 GLU 109 HG2 -0.00 -0.07 0.14 -0.04 2.34 2.37 2b5xA10 GLU 109 HG3 -0.03 0.01 0.09 -0.04 2.34 2.37 2b5xA10 TYR 110 H -0.62 0.28 0.07 -0.55 8.29 7.48 2b5xA10 TYR 110 HA 0.01 0.14 0.67 -0.75 4.56 4.62 2b5xA10 TYR 110 HB2 0.06 -0.00 -0.08 -0.04 3.06 3.00 2b5xA10 TYR 110 HB3 0.03 0.14 -0.19 -0.04 2.98 2.92 2b5xA10 TYR 110 HD2 -0.02 0.06 -0.27 -0.04 7.15 6.87 2b5xA10 TYR 110 HE2 -0.42 0.13 -0.11 -0.04 6.85 6.40 2b5xA10 VAL 111 H 0.12 0.35 0.11 -0.55 8.24 8.27 2b5xA10 VAL 111 HA 0.18 0.05 0.17 -0.75 4.13 3.77 2b5xA10 VAL 111 HB 0.06 -0.12 0.06 -0.04 2.12 2.08 2b5xA10 VAL 111 HG13 -0.04 0.02 -0.18 -0.04 0.97 0.72 2b5xA10 VAL 111 HG23 -0.02 -0.00 -0.21 -0.04 0.95 0.68 2b5xA10 PRO 112 HA 0.19 0.25 0.63 -0.51 4.44 5.00 2b5xA10 PRO 112 HB2 0.26 0.09 0.01 -0.04 2.28 2.60 2b5xA10 PRO 112 HB3 0.23 -0.03 0.17 -0.04 2.02 2.35 2b5xA10 PRO 112 HG2 0.16 -0.10 0.13 -0.04 2.03 2.18 2b5xA10 PRO 112 HG3 0.15 0.03 -0.24 -0.04 2.03 1.93 2b5xA10 PRO 112 HD2 0.08 0.15 0.56 -0.04 3.68 4.44 2b5xA10 PRO 112 HD3 0.11 0.00 0.05 -0.04 3.65 3.77 2b5xA10 ALA 113 H 0.18 0.74 0.46 -0.55 8.40 9.23 2b5xA10 ALA 113 HA -0.78 0.07 0.94 -0.75 4.34 3.82 2b5xA10 ALA 113 HB3 0.17 0.03 -0.03 -0.04 1.41 1.54 2b5xA10 TYR 114 H -0.38 0.77 0.43 -0.55 8.29 8.56 2b5xA10 TYR 114 HA 0.28 0.30 1.08 -0.75 4.56 5.46 2b5xA10 TYR 114 HB2 0.02 -0.03 -0.06 -0.04 3.06 2.95 2b5xA10 TYR 114 HB3 0.00 0.08 -0.01 -0.04 2.98 3.01 2b5xA10 TYR 114 HD2 0.13 0.07 -0.22 -0.04 7.15 7.09 2b5xA10 TYR 114 HE2 0.03 -0.03 -0.20 -0.04 6.85 6.61 2b5xA10 TYR 115 H 0.42 0.69 0.37 -0.55 8.29 9.21 2b5xA10 TYR 115 HA 0.10 0.26 1.09 -0.75 4.56 5.25 2b5xA10 TYR 115 HB2 0.50 -0.03 0.10 -0.04 3.06 3.59 2b5xA10 TYR 115 HB3 -0.04 0.04 0.00 -0.04 2.98 2.94 2b5xA10 TYR 115 HD2 0.14 -0.04 -0.25 -0.04 7.15 6.96 2b5xA10 TYR 115 HE2 -0.49 0.00 -0.14 -0.04 6.85 6.18 2b5xA10 VAL 116 H -0.01 0.59 0.36 -0.55 8.24 8.62 2b5xA10 VAL 116 HA 0.16 0.27 0.95 -0.75 4.13 4.76 2b5xA10 VAL 116 HB 0.05 -0.10 0.02 -0.04 2.12 2.06 2b5xA10 VAL 116 HG13 0.06 0.04 -0.12 -0.04 0.97 0.91 2b5xA10 VAL 116 HG23 0.08 -0.01 -0.18 -0.04 0.95 0.80 2b5xA10 PHE 117 H 0.30 0.86 0.42 -0.55 8.34 9.37 2b5xA10 PHE 117 HA 0.10 0.08 0.94 -0.75 4.62 4.99 2b5xA10 PHE 117 HB2 0.09 -0.01 0.01 -0.04 3.15 3.20 2b5xA10 PHE 117 HB3 0.08 0.01 -0.15 -0.04 3.06 2.96 2b5xA10 PHE 117 HD2 0.13 0.15 -0.36 -0.04 7.28 7.15 2b5xA10 PHE 117 HE2 0.22 0.02 -0.15 -0.04 7.38 7.43 2b5xA10 PHE 117 HZ 0.36 -0.01 -0.14 -0.04 7.32 7.49 2b5xA10 ASP 118 H 0.17 0.65 0.22 -0.55 8.40 8.90 2b5xA10 ASP 118 HA 0.09 0.17 0.59 -0.75 4.63 4.72 2b5xA10 ASP 118 HB2 0.07 0.11 0.11 -0.04 2.71 2.96 2b5xA10 ASP 118 HB3 0.09 -0.15 0.08 -0.04 2.70 2.69 2b5xA10 LYS 119 H 0.06 0.27 0.06 -0.55 8.42 8.27 2b5xA10 LYS 119 HA 0.06 0.30 -0.05 -0.75 4.32 3.88 2b5xA10 LYS 119 HB2 0.04 -0.10 -0.37 -0.04 1.87 1.39 2b5xA10 LYS 119 HB3 0.04 0.07 -0.25 -0.04 1.79 1.61 2b5xA10 LYS 119 HG2 0.03 0.10 -0.02 -0.04 1.46 1.53 2b5xA10 LYS 119 HG3 0.04 -0.12 -0.20 -0.04 1.46 1.15 2b5xA10 LYS 119 HD2 0.03 0.24 -0.13 -0.04 1.69 1.78 2b5xA10 LYS 119 HD3 0.02 0.01 -0.08 -0.04 1.68 1.60 2b5xA10 LYS 119 HE2 0.03 -0.07 -0.33 -0.04 2.99 2.58 2b5xA10 LYS 119 HE3 0.03 -0.20 -0.46 -0.04 2.99 2.31 2b5xA10 THR 120 H 0.07 -0.00 -0.91 -0.55 8.28 6.89 2b5xA10 THR 120 HA 0.04 0.18 0.74 -0.75 4.39 4.59 2b5xA10 THR 120 HB 0.04 0.04 -0.23 -0.04 4.32 4.13 2b5xA10 THR 120 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.12 2b5xA10 GLY 121 H 0.11 0.58 -0.01 -0.55 8.43 8.56 2b5xA10 GLY 121 HA2 0.10 0.02 0.24 -0.51 4.01 3.86 2b5xA10 GLY 121 HA3 0.06 0.15 0.40 -0.51 4.01 4.11 2b5xA10 GLN 122 H 0.13 -0.01 -0.26 -0.55 8.47 7.79 2b5xA10 GLN 122 HA 0.15 0.30 0.57 -0.75 4.36 4.63 2b5xA10 GLN 122 HB2 0.07 0.08 0.04 -0.04 2.15 2.30 2b5xA10 GLN 122 HB3 0.07 0.06 -0.00 -0.04 2.02 2.11 2b5xA10 GLN 122 HG2 0.08 -0.13 0.00 -0.04 2.40 2.31 2b5xA10 GLN 122 HG3 0.08 -0.07 0.01 -0.04 2.39 2.37 2b5xA10 GLN 122 HE21 0.04 -0.09 -0.01 -0.04 6.97 6.87 2b5xA10 GLN 122 HE22 0.03 0.05 -0.01 -0.04 7.69 7.73 2b5xA10 LEU 123 H 0.18 0.85 0.23 -0.55 8.37 9.09 2b5xA10 LEU 123 HA -0.45 0.06 0.56 -0.75 4.35 3.76 2b5xA10 LEU 123 HB2 0.05 0.12 0.01 -0.04 1.64 1.77 2b5xA10 LEU 123 HB3 0.02 -0.22 0.12 -0.04 1.64 1.51 2b5xA10 LEU 123 HG -0.08 -0.08 -0.30 -0.04 1.64 1.13 2b5xA10 LEU 123 HD13 -0.44 0.07 -0.01 -0.04 0.93 0.52 2b5xA10 LEU 123 HD23 0.10 0.00 -0.35 -0.04 0.89 0.60 2b5xA10 ARG 124 H -0.20 0.72 0.55 -0.55 8.46 8.98 2b5xA10 ARG 124 HA 0.01 0.14 0.87 -0.75 4.34 4.61 2b5xA10 ARG 124 HB2 0.01 0.02 -0.14 -0.04 1.90 1.75 2b5xA10 ARG 124 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.77 2b5xA10 ARG 124 HG2 0.05 -0.01 -0.10 -0.04 1.67 1.57 2b5xA10 ARG 124 HG3 0.04 0.01 -0.09 -0.04 1.67 1.59 2b5xA10 ARG 124 HD2 0.03 0.11 -0.12 -0.04 3.22 3.20 2b5xA10 ARG 124 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 2b5xA10 HIS 125 H -0.06 0.37 0.38 -0.55 8.41 8.55 2b5xA10 HIS 125 HA -0.05 0.12 0.49 -0.75 4.63 4.44 2b5xA10 HIS 125 HB2 -0.04 0.17 -0.23 -0.04 3.26 3.12 2b5xA10 HIS 125 HB3 -0.05 -0.10 -0.09 -0.04 3.20 2.92 2b5xA10 HIS 125 HD2 -0.07 -0.08 -0.33 -0.04 6.97 6.45 2b5xA10 HIS 125 HE1 -0.08 -0.00 0.01 -0.04 7.75 7.64 2b5xA10 PHE 126 H -0.86 0.32 0.21 -0.55 8.34 7.45 2b5xA10 PHE 126 HA -0.61 0.29 0.94 -0.75 4.62 4.48 2b5xA10 PHE 126 HB2 -1.13 0.04 0.04 -0.04 3.15 2.06 2b5xA10 PHE 126 HB3 -0.50 -0.05 0.05 -0.04 3.06 2.53 2b5xA10 PHE 126 HD2 -0.89 0.04 -0.01 -0.04 7.28 6.38 2b5xA10 PHE 126 HE2 -0.45 -0.03 -0.12 -0.04 7.38 6.74 2b5xA10 PHE 126 HZ -0.37 -0.01 -0.13 -0.04 7.32 6.77 2b5xA10 GLN 127 H -0.44 0.71 0.41 -0.55 8.47 8.60 2b5xA10 GLN 127 HA -0.83 0.16 0.60 -0.75 4.36 3.53 2b5xA10 GLN 127 HB2 0.07 0.09 -0.08 -0.04 2.15 2.19 2b5xA10 GLN 127 HB3 0.17 -0.04 -0.02 -0.04 2.02 2.08 2b5xA10 GLN 127 HG2 0.10 -0.07 -0.07 -0.04 2.40 2.32 2b5xA10 GLN 127 HG3 0.13 -0.05 -0.11 -0.04 2.39 2.31 2b5xA10 GLN 127 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.90 2b5xA10 GLN 127 HE22 -0.05 0.05 0.04 -0.04 7.69 7.69 2b5xA10 ALA 128 H -0.34 0.32 0.19 -0.55 8.40 8.03 2b5xA10 ALA 128 HA -0.61 0.05 0.87 -0.75 4.34 3.89 2b5xA10 ALA 128 HB3 -0.14 0.05 -0.03 -0.04 1.41 1.24 2b5xA10 GLY 129 H -0.13 0.65 0.23 -0.55 8.43 8.64 2b5xA10 GLY 129 HA2 0.11 -0.02 0.36 -0.51 4.01 3.95 2b5xA10 GLY 129 HA3 0.04 0.08 0.34 -0.51 4.01 3.96 2b5xA10 GLY 130 H 0.40 0.05 -0.17 -0.55 8.43 8.16 2b5xA10 GLY 130 HA2 0.08 0.20 0.69 -0.51 4.01 4.47 2b5xA10 GLY 130 HA3 0.13 -0.04 0.18 -0.51 4.01 3.77 2b5xA10 SER 131 H 0.04 0.22 0.13 -0.55 8.46 8.30 2b5xA10 SER 131 HA 0.04 0.05 0.32 -0.75 4.49 4.15 2b5xA10 SER 131 HB2 0.02 -0.02 0.17 -0.04 3.95 4.08 2b5xA10 SER 131 HB3 0.03 0.08 0.06 -0.04 3.93 4.06 2b5xA10 GLY 132 H 0.02 0.16 0.22 -0.55 8.43 8.28 2b5xA10 GLY 132 HA2 -0.03 0.07 0.14 -0.51 4.01 3.68 2b5xA10 GLY 132 HA3 -0.01 0.10 0.32 -0.51 4.01 3.92 2b5xA10 MET 133 H -0.05 0.46 -0.47 -0.55 8.47 7.86 2b5xA10 MET 133 HA -0.26 -0.09 0.12 -0.75 4.52 3.53 2b5xA10 MET 133 HB2 -0.11 0.22 -0.04 -0.04 2.15 2.17 2b5xA10 MET 133 HB3 -0.46 -0.08 0.06 -0.04 2.03 1.51 2b5xA10 MET 133 HG2 -0.79 -0.06 -0.08 -0.04 2.63 1.67 2b5xA10 MET 133 HG3 -0.23 0.00 -0.29 -0.04 2.56 2.01 2b5xA10 MET 133 HE3 -0.32 0.02 -0.22 -0.04 2.10 1.54 2b5xA10 LYS 134 H -0.01 0.60 -0.49 -0.55 8.42 7.97 2b5xA10 LYS 134 HA 0.04 0.12 0.25 -0.75 4.32 3.97 2b5xA10 LYS 134 HB2 0.01 0.01 0.07 -0.04 1.87 1.91 2b5xA10 LYS 134 HB3 0.01 -0.00 0.01 -0.04 1.79 1.76 2b5xA10 LYS 134 HG2 0.01 0.13 -0.02 -0.04 1.46 1.54 2b5xA10 LYS 134 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 2b5xA10 LYS 134 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2b5xA10 LYS 134 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2b5xA10 LYS 134 HE2 0.01 -0.07 0.06 -0.04 2.99 2.95 2b5xA10 LYS 134 HE3 0.03 0.06 -0.04 -0.04 2.99 3.00 2b5xA10 MET 135 H -0.00 0.04 -0.35 -0.55 8.47 7.61 2b5xA10 MET 135 HA -0.01 0.16 0.52 -0.75 4.52 4.43 2b5xA10 MET 135 HB2 0.00 0.02 0.04 -0.04 2.15 2.17 2b5xA10 MET 135 HB3 0.01 -0.06 -0.03 -0.04 2.03 1.91 2b5xA10 MET 135 HG2 -0.03 -0.01 0.02 -0.04 2.63 2.57 2b5xA10 MET 135 HG3 -0.01 0.05 0.00 -0.04 2.56 2.56 2b5xA10 MET 135 HE3 -0.00 -0.02 -0.29 -0.04 2.10 1.75 2b5xA10 LEU 136 H -0.01 0.15 -0.34 -0.55 8.37 7.63 2b5xA10 LEU 136 HA 0.00 0.02 0.23 -0.75 4.35 3.85 2b5xA10 LEU 136 HB2 -0.16 -0.11 0.00 -0.04 1.64 1.33 2b5xA10 LEU 136 HB3 -0.02 0.23 0.04 -0.04 1.64 1.85 2b5xA10 LEU 136 HG 0.07 0.03 -0.22 -0.04 1.64 1.48 2b5xA10 LEU 136 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 2b5xA10 LEU 136 HD23 -0.49 0.01 -0.13 -0.04 0.89 0.24 2b5xA10 GLU 137 H 0.16 0.36 -0.34 -0.55 8.60 8.24 2b5xA10 GLU 137 HA -0.17 0.05 0.31 -0.75 4.29 3.73 2b5xA10 GLU 137 HB2 0.05 0.03 0.04 -0.04 2.09 2.17 2b5xA10 GLU 137 HB3 -0.00 0.18 0.04 -0.04 1.99 2.16 2b5xA10 GLU 137 HG2 -0.06 -0.01 -0.15 -0.04 2.34 2.08 2b5xA10 GLU 137 HG3 -0.13 0.00 -0.01 -0.04 2.34 2.15 2b5xA10 LYS 138 H -0.02 0.32 -0.45 -0.55 8.42 7.71 2b5xA10 LYS 138 HA -0.08 0.07 0.37 -0.75 4.32 3.93 2b5xA10 LYS 138 HB2 -0.06 0.06 0.09 -0.04 1.87 1.92 2b5xA10 LYS 138 HB3 -0.05 -0.02 0.05 -0.04 1.79 1.73 2b5xA10 LYS 138 HG2 -0.02 0.11 0.17 -0.04 1.46 1.67 2b5xA10 LYS 138 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 2b5xA10 LYS 138 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 2b5xA10 LYS 138 HD3 -0.03 -0.09 -0.15 -0.04 1.68 1.37 2b5xA10 LYS 138 HE2 -0.01 0.24 0.05 -0.04 2.99 3.22 2b5xA10 LYS 138 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.87 2b5xA10 ARG 139 H -0.07 0.30 -0.13 -0.55 8.46 8.00 2b5xA10 ARG 139 HA -0.15 0.04 0.31 -0.75 4.34 3.79 2b5xA10 ARG 139 HB2 -0.31 -0.00 0.03 -0.04 1.90 1.58 2b5xA10 ARG 139 HB3 -0.14 0.04 0.07 -0.04 1.80 1.73 2b5xA10 ARG 139 HG2 -0.82 -0.05 -0.09 -0.04 1.67 0.67 2b5xA10 ARG 139 HG3 -0.17 0.00 -0.22 -0.04 1.67 1.24 2b5xA10 ARG 139 HD2 -0.19 -0.04 0.05 -0.04 3.22 3.01 2b5xA10 ARG 139 HD3 -0.45 -0.00 -0.02 -0.04 3.22 2.71 2b5xA10 VAL 140 H -0.01 0.64 -0.13 -0.55 8.24 8.19 2b5xA10 VAL 140 HA -0.03 -0.00 0.37 -0.75 4.13 3.72 2b5xA10 VAL 140 HB -0.03 0.12 0.06 -0.04 2.12 2.23 2b5xA10 VAL 140 HG13 -0.28 0.02 -0.18 -0.04 0.97 0.48 2b5xA10 VAL 140 HG23 0.21 -0.02 -0.09 -0.04 0.95 1.01 2b5xA10 ASN 141 H -0.20 0.41 -0.30 -0.55 8.53 7.90 2b5xA10 ASN 141 HA -0.18 0.04 0.35 -0.75 4.76 4.21 2b5xA10 ASN 141 HB2 -0.13 0.10 0.17 -0.04 2.88 2.98 2b5xA10 ASN 141 HB3 -0.09 -0.05 0.03 -0.04 2.79 2.64 2b5xA10 ASN 141 HD21 -0.34 0.58 0.11 -0.04 7.03 7.33 2b5xA10 ASN 141 HD22 -0.40 -0.06 -0.03 -0.04 7.74 7.21 2b5xA10 ARG 142 H -0.09 0.52 -0.19 -0.55 8.46 8.15 2b5xA10 ARG 142 HA -0.05 0.02 0.52 -0.75 4.34 4.08 2b5xA10 ARG 142 HB2 -0.07 0.09 0.11 -0.04 1.90 1.99 2b5xA10 ARG 142 HB3 -0.07 0.05 0.08 -0.04 1.80 1.82 2b5xA10 ARG 142 HG2 -0.04 -0.02 0.03 -0.04 1.67 1.60 2b5xA10 ARG 142 HG3 -0.05 -0.03 -0.01 -0.04 1.67 1.54 2b5xA10 ARG 142 HD2 -0.03 0.02 -0.10 -0.04 3.22 3.06 2b5xA10 ARG 142 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 2b5xA10 VAL 143 H -0.06 0.64 -0.05 -0.55 8.24 8.23 2b5xA10 VAL 143 HA -0.01 -0.00 0.40 -0.75 4.13 3.76 2b5xA10 VAL 143 HB -0.01 0.10 0.10 -0.04 2.12 2.26 2b5xA10 VAL 143 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 2b5xA10 VAL 143 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.82 2b5xA10 LEU 144 H -0.05 0.55 -0.23 -0.55 8.37 8.09 2b5xA10 LEU 144 HA -0.00 0.06 0.52 -0.75 4.35 4.18 2b5xA10 LEU 144 HB2 -0.05 0.13 0.16 -0.04 1.64 1.85 2b5xA10 LEU 144 HB3 -0.01 -0.04 0.00 -0.04 1.64 1.55 2b5xA10 LEU 144 HG -0.07 0.12 -0.03 -0.04 1.64 1.62 2b5xA10 LEU 144 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.72 2b5xA10 LEU 144 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 2b5xA10 ALA 145 H -0.03 0.53 -0.09 -0.55 8.40 8.26 2b5xA10 ALA 145 HA -0.01 -0.03 0.42 -0.75 4.34 3.97 2b5xA10 ALA 145 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 2b5xA10 GLU 146 H -0.01 0.45 -0.31 -0.55 8.60 8.19 2b5xA10 GLU 146 HA 0.00 0.01 0.53 -0.75 4.29 4.08 2b5xA10 GLU 146 HB2 0.00 0.12 0.13 -0.04 2.09 2.31 2b5xA10 GLU 146 HB3 0.01 -0.07 0.11 -0.04 1.99 1.99 2b5xA10 GLU 146 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 2b5xA10 GLU 146 HG3 -0.01 0.13 -0.03 -0.04 2.34 2.39 2b5xA10 THR 147 H 0.00 0.49 -0.41 -0.55 8.28 7.81 2b5xA10 THR 147 HA 0.01 0.12 0.83 -0.75 4.39 4.60 2b5xA10 THR 147 HB 0.02 0.01 -0.14 -0.04 4.32 4.18 2b5xA10 THR 147 HG23 0.02 -0.00 0.11 -0.04 1.22 1.31 2b5xA10 GLU 148 H 0.01 0.18 -0.10 -0.55 8.60 8.13 2b5xA10 GLU 148 HA 0.01 0.15 0.61 -0.75 4.29 4.31 2b5xA10 GLU 148 HB2 0.01 0.07 -0.11 -0.04 2.09 2.01 2b5xA10 GLU 148 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 2b5xA10 GLU 148 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 2b5xA10 GLU 148 HG3 0.01 -0.05 0.06 -0.04 2.34 2.31