============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 11 0.840 -9.161 32.577 8.020 -99.200 -91.000 HIS 13 0.900 -11.396 35.363 18.468 -99.200 -91.000 TRP 16 1.040 -10.578 29.523 22.837 -99.200 -91.000 TRP6 16 1.020 -12.868 29.902 23.070 -99.200 -91.000 TYR 21 0.840 -17.398 19.789 17.698 -99.200 -91.000 PHE 48 1.000 5.160 29.655 18.258 -99.200 -91.000 HIS 66 0.900 14.277 32.009 27.069 -99.200 -91.000 TYR 67 0.840 10.541 22.839 22.622 -99.200 -91.000 PHE 70 1.000 7.551 28.012 27.389 -99.200 -91.000 HIS 81 0.900 5.210 25.918 7.499 -99.200 -91.000 PHE 87 1.000 14.514 30.206 17.224 -99.200 -91.000 PHE 88 1.000 13.527 25.485 15.714 -99.200 -91.000 TYR 100 0.840 -6.261 33.311 2.988 -99.200 -91.000 PHE 114 1.000 -0.462 16.465 7.724 -99.200 -91.000 TRP 124 1.040 -9.277 29.357 3.521 -99.200 -91.000 TRP6 124 1.020 -10.549 29.594 1.573 -99.200 -91.000 HIS 127 0.900 0.492 28.043 -1.556 -99.200 -91.000 PHE 138 1.000 11.989 22.325 11.890 -99.200 -91.000 HIS 154 0.900 14.027 19.718 15.600 -99.200 -91.000 TYR 160 0.840 4.355 17.952 15.017 -99.200 -91.000 PHE 164 1.000 -2.579 22.376 6.014 -99.200 -91.000 HIS 165 0.900 -4.862 30.059 7.975 -99.200 -91.000 HIS 170 0.900 -14.467 27.463 3.059 -99.200 -91.000 PHE 181 1.000 -0.281 20.848 18.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7jA1 MET 2 HA 0.03 0.02 0.14 -0.75 4.52 3.95 2d7jA1 MET 2 HB2 0.03 -0.05 -0.02 -0.04 2.15 2.07 2d7jA1 MET 2 HB3 0.03 0.18 0.07 -0.04 2.03 2.27 2d7jA1 MET 2 HG2 0.05 0.19 -0.19 -0.04 2.63 2.65 2d7jA1 MET 2 HG3 0.05 -0.14 -0.48 -0.04 2.56 1.95 2d7jA1 MET 2 HE3 0.06 0.01 -0.14 -0.04 2.10 2.00 2d7jA1 ILE 3 H 0.04 0.65 0.23 -0.55 8.25 8.62 2d7jA1 ILE 3 HA 0.06 0.26 0.98 -0.75 4.18 4.73 2d7jA1 ILE 3 HB 0.07 -0.04 0.07 -0.04 1.89 1.95 2d7jA1 ILE 3 HG12 0.01 0.07 -0.20 -0.04 1.49 1.33 2d7jA1 ILE 3 HG13 0.00 0.08 -0.17 -0.04 1.21 1.08 2d7jA1 ILE 3 HG23 0.17 -0.05 -0.35 -0.04 0.93 0.66 2d7jA1 ILE 3 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 2d7jA1 VAL 4 H 0.07 0.63 0.31 -0.55 8.24 8.69 2d7jA1 VAL 4 HA 0.09 0.14 0.85 -0.75 4.13 4.46 2d7jA1 VAL 4 HB 0.04 0.04 0.20 -0.04 2.12 2.36 2d7jA1 VAL 4 HG13 0.05 -0.04 -0.19 -0.04 0.97 0.75 2d7jA1 VAL 4 HG23 0.06 0.03 -0.10 -0.04 0.95 0.91 2d7jA1 ILE 5 H 0.10 0.75 0.40 -0.55 8.25 8.94 2d7jA1 ILE 5 HA 0.07 0.17 1.02 -0.75 4.18 4.68 2d7jA1 ILE 5 HB 0.10 -0.03 0.16 -0.04 1.89 2.08 2d7jA1 ILE 5 HG12 0.10 -0.03 -0.14 -0.04 1.49 1.37 2d7jA1 ILE 5 HG13 0.13 0.11 -0.33 -0.04 1.21 1.08 2d7jA1 ILE 5 HG23 0.06 -0.04 -0.18 -0.04 0.93 0.73 2d7jA1 ILE 5 HD13 0.25 -0.01 -0.21 -0.04 0.88 0.87 2d7jA1 MET 6 H 0.11 0.83 0.40 -0.55 8.47 9.26 2d7jA1 MET 6 HA 0.05 0.21 0.72 -0.75 4.52 4.75 2d7jA1 MET 6 HB2 0.26 -0.01 0.26 -0.04 2.15 2.62 2d7jA1 MET 6 HB3 0.07 -0.06 0.02 -0.04 2.03 2.02 2d7jA1 MET 6 HG2 0.06 0.06 -0.11 -0.04 2.63 2.60 2d7jA1 MET 6 HG3 0.11 0.05 -0.11 -0.04 2.56 2.57 2d7jA1 MET 6 HE3 -0.01 -0.01 -0.13 -0.04 2.10 1.91 2d7jA1 ASP 7 H 0.01 0.67 0.26 -0.55 8.40 8.79 2d7jA1 ASP 7 HA 0.01 -0.04 0.54 -0.75 4.63 4.39 2d7jA1 ASP 7 HB2 -0.05 0.10 0.04 -0.04 2.71 2.76 2d7jA1 ASP 7 HB3 -0.02 -0.03 0.20 -0.04 2.70 2.80 2d7jA1 ASN 8 H 0.03 0.21 0.28 -0.55 8.53 8.50 2d7jA1 ASN 8 HA -0.00 0.18 0.82 -0.75 4.76 5.00 2d7jA1 ASN 8 HB2 0.04 0.14 -0.15 -0.04 2.88 2.86 2d7jA1 ASN 8 HB3 0.01 0.03 0.12 -0.04 2.79 2.91 2d7jA1 ASN 8 HD21 -0.04 -0.06 0.00 -0.04 7.03 6.89 2d7jA1 ASN 8 HD22 0.05 0.44 -0.00 -0.04 7.74 8.19 2d7jA1 GLY 9 H 0.00 -0.02 -0.23 -0.55 8.43 7.64 2d7jA1 GLY 9 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 2d7jA1 GLY 9 HA3 0.00 0.17 0.56 -0.51 4.01 4.23 2d7jA1 GLY 10 H 0.03 0.27 -0.00 -0.55 8.43 8.18 2d7jA1 GLY 10 HA2 0.01 0.12 0.29 -0.51 4.01 3.92 2d7jA1 GLY 10 HA3 0.05 -0.07 -0.02 -0.51 4.01 3.46 2d7jA1 GLN 11 H -0.17 0.15 0.12 -0.55 8.47 8.03 2d7jA1 GLN 11 HA -0.09 0.21 0.47 -0.75 4.36 4.20 2d7jA1 GLN 11 HB2 -0.28 0.05 0.10 -0.04 2.15 1.98 2d7jA1 GLN 11 HB3 -0.20 0.07 0.11 -0.04 2.02 1.96 2d7jA1 GLN 11 HG2 -0.63 -0.11 0.08 -0.04 2.40 1.70 2d7jA1 GLN 11 HG3 -1.82 -0.00 -0.18 -0.04 2.39 0.35 2d7jA1 GLN 11 HE21 -0.14 0.04 -0.00 -0.04 6.97 6.83 2d7jA1 GLN 11 HE22 -0.28 0.01 -0.01 -0.04 7.69 7.38 2d7jA1 TYR 12 H -0.04 0.02 -0.32 -0.55 8.29 7.39 2d7jA1 TYR 12 HA 0.01 0.32 0.82 -0.75 4.56 4.96 2d7jA1 TYR 12 HB2 0.01 -0.03 -0.03 -0.04 3.06 2.97 2d7jA1 TYR 12 HB3 0.00 0.01 0.06 -0.04 2.98 3.02 2d7jA1 TYR 12 HD2 -0.44 0.03 -0.07 -0.04 7.15 6.63 2d7jA1 TYR 12 HE2 -0.34 0.05 -0.05 -0.04 6.85 6.47 2d7jA1 VAL 13 H 0.07 0.37 -0.34 -0.55 8.24 7.79 2d7jA1 VAL 13 HA 0.10 0.02 0.22 -0.75 4.13 3.71 2d7jA1 VAL 13 HB -0.14 0.10 0.04 -0.04 2.12 2.09 2d7jA1 VAL 13 HG13 -0.07 0.01 -0.07 -0.04 0.97 0.80 2d7jA1 VAL 13 HG23 0.03 -0.03 0.04 -0.04 0.95 0.95 2d7jA1 HIS 14 H 0.11 0.19 -0.22 -0.55 8.41 7.94 2d7jA1 HIS 14 HA 0.13 0.09 0.43 -0.75 4.63 4.53 2d7jA1 HIS 14 HB2 0.07 0.03 -0.01 -0.04 3.26 3.31 2d7jA1 HIS 14 HB3 0.11 0.05 0.00 -0.04 3.20 3.32 2d7jA1 HIS 14 HD2 -0.00 0.02 -0.01 -0.04 6.97 6.94 2d7jA1 HIS 14 HE1 -0.16 0.05 -0.01 -0.04 7.75 7.58 2d7jA1 ARG 15 H 0.19 0.24 -0.42 -0.55 8.46 7.92 2d7jA1 ARG 15 HA 0.13 0.08 0.57 -0.75 4.34 4.37 2d7jA1 ARG 15 HB2 0.09 0.03 0.01 -0.04 1.90 1.99 2d7jA1 ARG 15 HB3 0.02 0.23 0.07 -0.04 1.80 2.08 2d7jA1 ARG 15 HG2 0.07 0.03 -0.00 -0.04 1.67 1.73 2d7jA1 ARG 15 HG3 0.15 -0.08 0.01 -0.04 1.67 1.71 2d7jA1 ARG 15 HD2 -0.06 -0.06 -0.02 -0.04 3.22 3.03 2d7jA1 ARG 15 HD3 -0.08 0.02 0.05 -0.04 3.22 3.17 2d7jA1 ILE 16 H 0.15 0.29 -0.18 -0.55 8.25 7.96 2d7jA1 ILE 16 HA 0.09 0.03 0.44 -0.75 4.18 3.98 2d7jA1 ILE 16 HB 0.14 0.12 0.07 -0.04 1.89 2.18 2d7jA1 ILE 16 HG12 0.10 -0.06 -0.01 -0.04 1.49 1.48 2d7jA1 ILE 16 HG13 0.14 0.05 0.06 -0.04 1.21 1.41 2d7jA1 ILE 16 HG23 0.07 0.01 -0.13 -0.04 0.93 0.84 2d7jA1 ILE 16 HD13 0.09 -0.03 -0.02 -0.04 0.88 0.88 2d7jA1 TRP 17 H 0.32 0.25 -0.20 -0.55 7.97 7.79 2d7jA1 TRP 17 HA 0.04 0.09 0.34 -0.75 4.62 4.34 2d7jA1 TRP 17 HB2 0.01 -0.03 0.03 -0.04 3.23 3.20 2d7jA1 TRP 17 HB3 0.06 0.05 0.15 -0.04 3.23 3.44 2d7jA1 TRP 17 HD1 0.03 -0.05 -0.31 -0.04 7.22 6.85 2d7jA1 TRP 17 HE1 0.03 0.47 -0.07 -0.04 10.20 10.59 2d7jA1 TRP 17 HE3 0.10 0.02 -0.07 -0.04 7.59 7.60 2d7jA1 TRP 17 HZ2 0.04 0.06 0.02 -0.04 7.44 7.52 2d7jA1 TRP 17 HZ3 0.05 -0.02 -0.03 -0.04 7.13 7.10 2d7jA1 TRP 17 HH2 0.04 0.01 -0.01 -0.04 7.19 7.18 2d7jA1 ARG 18 H 0.33 0.59 -0.05 -0.55 8.46 8.79 2d7jA1 ARG 18 HA -0.21 0.05 0.35 -0.75 4.34 3.77 2d7jA1 ARG 18 HB2 0.11 0.01 0.10 -0.04 1.90 2.09 2d7jA1 ARG 18 HB3 0.06 -0.01 0.01 -0.04 1.80 1.82 2d7jA1 ARG 18 HG2 0.32 -0.00 0.02 -0.04 1.67 1.97 2d7jA1 ARG 18 HG3 0.49 0.11 0.08 -0.04 1.67 2.31 2d7jA1 ARG 18 HD2 0.13 -0.04 -0.05 -0.04 3.22 3.21 2d7jA1 ARG 18 HD3 0.10 0.00 -0.02 -0.04 3.22 3.27 2d7jA1 THR 19 H 0.05 0.49 -0.29 -0.55 8.28 7.98 2d7jA1 THR 19 HA 0.03 0.02 0.55 -0.75 4.39 4.24 2d7jA1 THR 19 HB 0.04 0.08 0.16 -0.04 4.32 4.55 2d7jA1 THR 19 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 2d7jA1 LEU 20 H -0.03 0.47 -0.11 -0.55 8.37 8.15 2d7jA1 LEU 20 HA -0.04 0.03 0.46 -0.75 4.35 4.04 2d7jA1 LEU 20 HB2 -0.12 0.09 0.12 -0.04 1.64 1.70 2d7jA1 LEU 20 HB3 -0.08 0.05 -0.07 -0.04 1.64 1.50 2d7jA1 LEU 20 HG 0.03 0.02 0.01 -0.04 1.64 1.66 2d7jA1 LEU 20 HD13 0.07 -0.02 -0.14 -0.04 0.93 0.81 2d7jA1 LEU 20 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.79 2d7jA1 ARG 21 H -0.38 0.59 -0.10 -0.55 8.46 8.02 2d7jA1 ARG 21 HA -0.29 0.13 0.44 -0.75 4.34 3.87 2d7jA1 ARG 21 HB2 -0.49 0.01 0.10 -0.04 1.90 1.48 2d7jA1 ARG 21 HB3 -0.38 -0.05 -0.01 -0.04 1.80 1.32 2d7jA1 ARG 21 HG2 -1.56 0.17 0.03 -0.04 1.67 0.27 2d7jA1 ARG 21 HG3 -2.10 -0.11 -0.03 -0.04 1.67 -0.61 2d7jA1 ARG 21 HD2 -0.42 0.25 0.04 -0.04 3.22 3.05 2d7jA1 ARG 21 HD3 -0.47 -0.01 0.06 -0.04 3.22 2.75 2d7jA1 TYR 22 H -0.00 0.48 -0.28 -0.55 8.29 7.94 2d7jA1 TYR 22 HA -0.09 0.00 0.45 -0.75 4.56 4.17 2d7jA1 TYR 22 HB2 -0.07 -0.02 0.16 -0.04 3.06 3.09 2d7jA1 TYR 22 HB3 -0.07 0.15 0.20 -0.04 2.98 3.22 2d7jA1 TYR 22 HD2 -0.04 0.00 -0.03 -0.04 7.15 7.05 2d7jA1 TYR 22 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.74 2d7jA1 LEU 23 H -0.03 0.36 -0.34 -0.55 8.37 7.81 2d7jA1 LEU 23 HA -0.22 0.02 0.50 -0.75 4.35 3.90 2d7jA1 LEU 23 HB2 -0.05 0.13 0.09 -0.04 1.64 1.77 2d7jA1 LEU 23 HB3 -0.05 -0.04 0.08 -0.04 1.64 1.59 2d7jA1 LEU 23 HG 0.10 0.11 0.01 -0.04 1.64 1.81 2d7jA1 LEU 23 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 2d7jA1 LEU 23 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2d7jA1 GLY 24 H -0.15 0.38 -0.49 -0.55 8.43 7.62 2d7jA1 GLY 24 HA2 -0.12 0.01 0.21 -0.51 4.01 3.60 2d7jA1 GLY 24 HA3 -0.11 0.02 0.36 -0.51 4.01 3.77 2d7jA1 VAL 25 H -0.11 0.49 -0.05 -0.55 8.24 8.01 2d7jA1 VAL 25 HA -0.06 0.11 0.55 -0.75 4.13 3.98 2d7jA1 VAL 25 HB -0.07 -0.06 -0.04 -0.04 2.12 1.90 2d7jA1 VAL 25 HG13 -0.03 0.03 -0.19 -0.04 0.97 0.74 2d7jA1 VAL 25 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.67 2d7jA1 GLU 26 H -0.04 0.21 0.15 -0.55 8.60 8.37 2d7jA1 GLU 26 HA -0.02 0.01 0.60 -0.75 4.29 4.12 2d7jA1 GLU 26 HB2 -0.00 -0.00 0.11 -0.04 2.09 2.16 2d7jA1 GLU 26 HB3 -0.00 0.12 0.17 -0.04 1.99 2.24 2d7jA1 GLU 26 HG2 0.04 -0.04 -0.27 -0.04 2.34 2.04 2d7jA1 GLU 26 HG3 0.04 -0.05 0.00 -0.04 2.34 2.29 2d7jA1 THR 27 H 0.05 0.23 0.24 -0.55 8.28 8.24 2d7jA1 THR 27 HA 0.11 0.19 0.67 -0.75 4.39 4.60 2d7jA1 THR 27 HB 0.02 0.08 -0.23 -0.04 4.32 4.16 2d7jA1 THR 27 HG23 -0.31 0.03 -0.09 -0.04 1.22 0.81 2d7jA1 LYS 28 H 0.20 0.52 0.26 -0.55 8.42 8.85 2d7jA1 LYS 28 HA 0.29 0.11 0.77 -0.75 4.32 4.73 2d7jA1 LYS 28 HB2 0.10 0.01 -0.02 -0.04 1.87 1.92 2d7jA1 LYS 28 HB3 0.07 0.04 -0.07 -0.04 1.79 1.79 2d7jA1 LYS 28 HG2 0.16 0.04 0.03 -0.04 1.46 1.66 2d7jA1 LYS 28 HG3 0.14 0.00 -0.35 -0.04 1.46 1.20 2d7jA1 LYS 28 HD2 0.07 0.04 -0.09 -0.04 1.69 1.67 2d7jA1 LYS 28 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.62 2d7jA1 LYS 28 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.97 2d7jA1 LYS 28 HE3 0.08 0.03 -0.06 -0.04 2.99 3.00 2d7jA1 ILE 29 H -0.15 0.14 0.16 -0.55 8.25 7.86 2d7jA1 ILE 29 HA 0.02 0.24 1.01 -0.75 4.18 4.69 2d7jA1 ILE 29 HB -0.24 -0.01 0.14 -0.04 1.89 1.73 2d7jA1 ILE 29 HG12 -0.03 0.00 -0.02 -0.04 1.49 1.40 2d7jA1 ILE 29 HG13 -0.18 -0.01 -0.04 -0.04 1.21 0.95 2d7jA1 ILE 29 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.62 2d7jA1 ILE 29 HD13 -0.39 -0.03 -0.06 -0.04 0.88 0.36 2d7jA1 ILE 30 H 0.01 0.70 0.34 -0.55 8.25 8.75 2d7jA1 ILE 30 HA -0.02 0.20 0.84 -0.75 4.18 4.45 2d7jA1 ILE 30 HB 0.01 0.02 0.03 -0.04 1.89 1.91 2d7jA1 ILE 30 HG12 0.04 0.02 -0.16 -0.04 1.49 1.35 2d7jA1 ILE 30 HG13 0.02 -0.00 -0.30 -0.04 1.21 0.89 2d7jA1 ILE 30 HG23 0.03 0.02 -0.26 -0.04 0.93 0.68 2d7jA1 ILE 30 HD13 0.04 0.00 -0.12 -0.04 0.88 0.76 2d7jA1 PRO 31 HA -0.01 0.05 0.61 -0.51 4.44 4.57 2d7jA1 PRO 31 HB2 -0.00 -0.05 0.03 -0.04 2.28 2.22 2d7jA1 PRO 31 HB3 -0.01 0.03 0.12 -0.04 2.02 2.13 2d7jA1 PRO 31 HG2 -0.01 0.08 0.07 -0.04 2.03 2.13 2d7jA1 PRO 31 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 2d7jA1 PRO 31 HD2 -0.00 0.14 0.21 -0.04 3.68 3.98 2d7jA1 PRO 31 HD3 -0.02 0.20 0.17 -0.04 3.65 3.97 2d7jA1 ASN 32 H -0.01 0.36 0.25 -0.55 8.53 8.58 2d7jA1 ASN 32 HA -0.00 0.14 0.53 -0.75 4.76 4.68 2d7jA1 ASN 32 HB2 -0.05 0.03 -0.15 -0.04 2.88 2.67 2d7jA1 ASN 32 HB3 -0.01 0.02 -0.33 -0.04 2.79 2.43 2d7jA1 ASN 32 HD21 -0.02 0.00 -0.30 -0.04 7.03 6.67 2d7jA1 ASN 32 HD22 -0.03 0.04 -0.28 -0.04 7.74 7.42 2d7jA1 THR 33 H -0.01 0.06 -0.34 -0.55 8.28 7.44 2d7jA1 THR 33 HA -0.01 0.07 0.63 -0.75 4.39 4.32 2d7jA1 THR 33 HB 0.00 0.06 0.09 -0.04 4.32 4.43 2d7jA1 THR 33 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.14 2d7jA1 THR 34 H 0.01 0.36 -0.52 -0.55 8.28 7.58 2d7jA1 THR 34 HA 0.01 0.03 0.31 -0.75 4.39 3.99 2d7jA1 THR 34 HB 0.03 -0.01 -0.02 -0.04 4.32 4.28 2d7jA1 THR 34 HG23 0.03 0.03 -0.13 -0.04 1.22 1.11 2d7jA1 PRO 35 HA 0.03 0.11 0.58 -0.51 4.44 4.65 2d7jA1 PRO 35 HB2 0.02 -0.11 0.01 -0.04 2.28 2.16 2d7jA1 PRO 35 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2d7jA1 PRO 35 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 2d7jA1 PRO 35 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2d7jA1 PRO 35 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 2d7jA1 PRO 35 HD3 0.01 0.25 0.22 -0.04 3.65 4.10 2d7jA1 LEU 36 H 0.05 0.17 0.16 -0.55 8.37 8.21 2d7jA1 LEU 36 HA 0.16 0.13 0.25 -0.75 4.35 4.13 2d7jA1 LEU 36 HB2 0.06 -0.04 0.14 -0.04 1.64 1.76 2d7jA1 LEU 36 HB3 0.05 0.07 -0.05 -0.04 1.64 1.67 2d7jA1 LEU 36 HG 0.44 0.06 -0.02 -0.04 1.64 2.08 2d7jA1 LEU 36 HD13 0.13 -0.00 -0.08 -0.04 0.93 0.94 2d7jA1 LEU 36 HD23 0.16 0.04 -0.08 -0.04 0.89 0.96 2d7jA1 GLU 37 H 0.02 0.08 -0.20 -0.55 8.60 7.95 2d7jA1 GLU 37 HA -0.01 0.15 0.26 -0.75 4.29 3.93 2d7jA1 GLU 37 HB2 -0.02 0.08 -0.00 -0.04 2.09 2.11 2d7jA1 GLU 37 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 2d7jA1 GLU 37 HG2 0.01 -0.08 -0.21 -0.04 2.34 2.02 2d7jA1 GLU 37 HG3 0.01 0.06 -0.53 -0.04 2.34 1.83 2d7jA1 GLU 38 H 0.04 0.19 -0.54 -0.55 8.60 7.75 2d7jA1 GLU 38 HA 0.03 0.10 0.66 -0.75 4.29 4.32 2d7jA1 GLU 38 HB2 0.04 0.22 0.03 -0.04 2.09 2.34 2d7jA1 GLU 38 HB3 0.03 0.00 -0.11 -0.04 1.99 1.87 2d7jA1 GLU 38 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 2d7jA1 GLU 38 HG3 0.02 -0.10 -0.03 -0.04 2.34 2.19 2d7jA1 ILE 39 H 0.09 0.30 -0.15 -0.55 8.25 7.94 2d7jA1 ILE 39 HA 0.09 0.03 0.39 -0.75 4.18 3.93 2d7jA1 ILE 39 HB 0.24 0.10 0.14 -0.04 1.89 2.34 2d7jA1 ILE 39 HG12 0.05 -0.05 -0.10 -0.04 1.49 1.36 2d7jA1 ILE 39 HG13 0.07 0.10 -0.22 -0.04 1.21 1.12 2d7jA1 ILE 39 HG23 0.04 0.00 -0.05 -0.04 0.93 0.88 2d7jA1 ILE 39 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.74 2d7jA1 LYS 40 H 0.13 0.34 -0.20 -0.55 8.42 8.13 2d7jA1 LYS 40 HA 0.13 0.12 0.03 -0.75 4.32 3.86 2d7jA1 LYS 40 HB2 -0.08 -0.01 0.09 -0.04 1.87 1.82 2d7jA1 LYS 40 HB3 -0.04 0.02 0.13 -0.04 1.79 1.86 2d7jA1 LYS 40 HG2 -0.21 0.13 0.07 -0.04 1.46 1.41 2d7jA1 LYS 40 HG3 -0.23 -0.05 0.03 -0.04 1.46 1.16 2d7jA1 LYS 40 HD2 -0.04 -0.01 -0.10 -0.04 1.69 1.51 2d7jA1 LYS 40 HD3 -0.09 0.03 0.01 -0.04 1.68 1.59 2d7jA1 LYS 40 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2d7jA1 LYS 40 HE3 -0.07 -0.07 -0.03 -0.04 2.99 2.78 2d7jA1 ALA 41 H 0.04 0.32 -0.32 -0.55 8.40 7.89 2d7jA1 ALA 41 HA 0.01 0.03 0.43 -0.75 4.34 4.05 2d7jA1 ALA 41 HB3 0.02 0.00 0.10 -0.04 1.41 1.48 2d7jA1 MET 42 H 0.06 0.37 -0.54 -0.55 8.47 7.81 2d7jA1 MET 42 HA 0.04 0.05 0.70 -0.75 4.52 4.55 2d7jA1 MET 42 HB2 0.07 0.20 0.02 -0.04 2.15 2.40 2d7jA1 MET 42 HB3 0.06 -0.09 0.01 -0.04 2.03 1.97 2d7jA1 MET 42 HG2 0.04 -0.08 -0.05 -0.04 2.63 2.50 2d7jA1 MET 42 HG3 0.05 0.26 -0.01 -0.04 2.56 2.81 2d7jA1 MET 42 HE3 0.05 -0.02 -0.11 -0.04 2.10 1.99 2d7jA1 ASN 43 H 0.05 0.41 -0.28 -0.55 8.53 8.16 2d7jA1 ASN 43 HA 0.03 0.07 0.32 -0.75 4.76 4.43 2d7jA1 ASN 43 HB2 0.02 0.07 -0.15 -0.04 2.88 2.78 2d7jA1 ASN 43 HB3 0.01 -0.02 0.13 -0.04 2.79 2.88 2d7jA1 ASN 43 HD21 0.00 -0.08 -0.04 -0.04 7.03 6.88 2d7jA1 ASN 43 HD22 0.01 -0.02 -0.11 -0.04 7.74 7.58 2d7jA1 PRO 44 HA 0.05 0.14 0.38 -0.51 4.44 4.51 2d7jA1 PRO 44 HB2 0.07 -0.01 -0.09 -0.04 2.28 2.21 2d7jA1 PRO 44 HB3 0.07 -0.10 0.06 -0.04 2.02 2.01 2d7jA1 PRO 44 HG2 0.26 0.02 -0.04 -0.04 2.03 2.24 2d7jA1 PRO 44 HG3 0.17 -0.08 -0.06 -0.04 2.03 2.02 2d7jA1 PRO 44 HD2 0.14 0.09 0.10 -0.04 3.68 3.97 2d7jA1 PRO 44 HD3 0.12 0.17 -0.06 -0.04 3.65 3.83 2d7jA1 LYS 45 H 0.02 0.70 0.42 -0.55 8.42 9.01 2d7jA1 LYS 45 HA 0.01 0.19 0.91 -0.75 4.32 4.68 2d7jA1 LYS 45 HB2 -0.02 -0.04 0.03 -0.04 1.87 1.80 2d7jA1 LYS 45 HB3 -0.04 0.13 0.18 -0.04 1.79 2.02 2d7jA1 LYS 45 HG2 0.00 0.12 0.07 -0.04 1.46 1.61 2d7jA1 LYS 45 HG3 -0.02 -0.08 0.05 -0.04 1.46 1.37 2d7jA1 LYS 45 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.65 2d7jA1 LYS 45 HD3 0.00 0.11 -0.05 -0.04 1.68 1.70 2d7jA1 LYS 45 HE2 0.00 0.14 0.01 -0.04 2.99 3.11 2d7jA1 LYS 45 HE3 -0.01 -0.12 0.02 -0.04 2.99 2.85 2d7jA1 GLY 46 H 0.03 0.32 0.22 -0.55 8.43 8.46 2d7jA1 GLY 46 HA2 0.05 0.26 0.49 -0.51 4.01 4.29 2d7jA1 GLY 46 HA3 0.00 -0.04 0.29 -0.51 4.01 3.75 2d7jA1 ILE 47 H 0.15 0.67 0.31 -0.55 8.25 8.83 2d7jA1 ILE 47 HA 0.02 0.23 0.95 -0.75 4.18 4.64 2d7jA1 ILE 47 HB -0.14 -0.00 0.08 -0.04 1.89 1.79 2d7jA1 ILE 47 HG12 -0.05 -0.00 -0.01 -0.04 1.49 1.38 2d7jA1 ILE 47 HG13 -0.02 0.03 -0.58 -0.04 1.21 0.59 2d7jA1 ILE 47 HG23 -0.11 -0.04 -0.13 -0.04 0.93 0.61 2d7jA1 ILE 47 HD13 -0.38 -0.00 -0.12 -0.04 0.88 0.33 2d7jA1 ILE 48 H 0.00 0.76 0.38 -0.55 8.25 8.84 2d7jA1 ILE 48 HA -0.24 0.32 1.08 -0.75 4.18 4.59 2d7jA1 ILE 48 HB 0.02 -0.06 0.08 -0.04 1.89 1.89 2d7jA1 ILE 48 HG12 -0.35 0.04 -0.04 -0.04 1.49 1.10 2d7jA1 ILE 48 HG13 0.06 0.02 -0.38 -0.04 1.21 0.86 2d7jA1 ILE 48 HG23 -0.06 -0.03 -0.20 -0.04 0.93 0.61 2d7jA1 ILE 48 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 2d7jA1 PHE 49 H -0.15 0.58 0.33 -0.55 8.34 8.55 2d7jA1 PHE 49 HA -0.01 0.13 0.98 -0.75 4.62 4.96 2d7jA1 PHE 49 HB2 -0.00 -0.15 0.30 -0.04 3.15 3.25 2d7jA1 PHE 49 HB3 -0.00 0.02 0.10 -0.04 3.06 3.14 2d7jA1 PHE 49 HD2 -0.00 0.02 -0.04 -0.04 7.28 7.22 2d7jA1 PHE 49 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.26 2d7jA1 PHE 49 HZ -0.06 0.06 -0.04 -0.04 7.32 7.24 2d7jA1 SER 50 H 0.13 0.59 0.28 -0.55 8.46 8.91 2d7jA1 SER 50 HA 0.08 0.04 0.45 -0.75 4.49 4.31 2d7jA1 SER 50 HB2 0.09 -0.12 0.16 -0.04 3.95 4.03 2d7jA1 SER 50 HB3 0.07 0.18 0.11 -0.04 3.93 4.25 2d7jA1 GLY 51 H 0.16 0.03 0.18 -0.55 8.43 8.25 2d7jA1 GLY 51 HA2 0.11 0.09 0.92 -0.51 4.01 4.63 2d7jA1 GLY 51 HA3 0.25 -0.03 0.41 -0.51 4.01 4.13 2d7jA1 GLY 52 H 0.11 0.24 0.24 -0.55 8.43 8.47 2d7jA1 GLY 52 HA2 0.05 -0.03 0.18 -0.51 4.01 3.70 2d7jA1 GLY 52 HA3 0.04 0.38 0.19 -0.51 4.01 4.11 2d7jA1 PRO 53 HA 0.03 0.08 0.45 -0.51 4.44 4.50 2d7jA1 PRO 53 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 2d7jA1 PRO 53 HB3 0.02 -0.00 0.09 -0.04 2.02 2.08 2d7jA1 PRO 53 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 2d7jA1 PRO 53 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2d7jA1 PRO 53 HD2 0.02 0.36 0.24 -0.04 3.68 4.25 2d7jA1 PRO 53 HD3 0.02 0.10 -0.01 -0.04 3.65 3.72 2d7jA1 SER 54 H 0.01 0.27 -0.23 -0.55 8.46 7.96 2d7jA1 SER 54 HA 0.00 0.17 0.98 -0.75 4.49 4.89 2d7jA1 SER 54 HB2 0.00 0.13 -0.34 -0.04 3.95 3.70 2d7jA1 SER 54 HB3 -0.00 0.04 -0.07 -0.04 3.93 3.86 2d7jA1 LEU 55 H -0.00 0.22 0.09 -0.55 8.37 8.13 2d7jA1 LEU 55 HA -0.02 0.12 0.43 -0.75 4.35 4.13 2d7jA1 LEU 55 HB2 -0.01 0.00 0.06 -0.04 1.64 1.65 2d7jA1 LEU 55 HB3 -0.02 0.07 -0.01 -0.04 1.64 1.64 2d7jA1 LEU 55 HG -0.01 -0.06 -0.02 -0.04 1.64 1.51 2d7jA1 LEU 55 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 2d7jA1 LEU 55 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 2d7jA1 GLU 56 H -0.01 0.05 -0.34 -0.55 8.60 7.75 2d7jA1 GLU 56 HA -0.01 0.16 0.60 -0.75 4.29 4.29 2d7jA1 GLU 56 HB2 -0.01 -0.01 -0.06 -0.04 2.09 1.98 2d7jA1 GLU 56 HB3 -0.01 0.04 0.09 -0.04 1.99 2.08 2d7jA1 GLU 56 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 2d7jA1 GLU 56 HG3 -0.01 -0.08 -0.01 -0.04 2.34 2.20 2d7jA1 ASN 57 H -0.01 0.49 -0.60 -0.55 8.53 7.86 2d7jA1 ASN 57 HA -0.02 0.14 0.83 -0.75 4.76 4.96 2d7jA1 ASN 57 HB2 -0.01 0.02 -0.04 -0.04 2.88 2.81 2d7jA1 ASN 57 HB3 -0.01 0.01 0.13 -0.04 2.79 2.87 2d7jA1 ASN 57 HD21 -0.01 -0.07 -0.11 -0.04 7.03 6.81 2d7jA1 ASN 57 HD22 -0.00 0.02 0.06 -0.04 7.74 7.78 2d7jA1 THR 58 H -0.04 0.23 -0.18 -0.55 8.28 7.75 2d7jA1 THR 58 HA -0.06 0.28 1.05 -0.75 4.39 4.90 2d7jA1 THR 58 HB -0.15 -0.11 0.12 -0.04 4.32 4.14 2d7jA1 THR 58 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.06 2d7jA1 GLY 59 H -0.04 0.06 -0.09 -0.55 8.43 7.82 2d7jA1 GLY 59 HA2 -0.03 0.06 0.21 -0.51 4.01 3.75 2d7jA1 GLY 59 HA3 -0.04 -0.01 -0.04 -0.51 4.01 3.42 2d7jA1 ASN 60 H -0.04 0.83 0.28 -0.55 8.53 9.06 2d7jA1 ASN 60 HA -0.03 0.04 0.54 -0.75 4.76 4.55 2d7jA1 ASN 60 HB2 -0.00 0.27 0.13 -0.04 2.88 3.24 2d7jA1 ASN 60 HB3 0.02 -0.09 0.15 -0.04 2.79 2.83 2d7jA1 ASN 60 HD21 0.02 -0.07 -0.16 -0.04 7.03 6.78 2d7jA1 ASN 60 HD22 0.02 0.61 -0.30 -0.04 7.74 8.03 2d7jA1 CYS 61 H -0.19 0.56 -0.11 -0.55 8.50 8.22 2d7jA1 CYS 61 HA -0.43 0.08 0.44 -0.75 4.58 3.92 2d7jA1 CYS 61 HB2 -0.49 0.00 0.09 -0.04 2.97 2.53 2d7jA1 CYS 61 HB3 -1.61 -0.01 -0.02 -0.04 2.97 1.29 2d7jA1 GLU 62 H -0.21 0.19 -0.13 -0.55 8.60 7.90 2d7jA1 GLU 62 HA -0.35 0.09 0.52 -0.75 4.29 3.80 2d7jA1 GLU 62 HB2 -0.04 0.01 0.01 -0.04 2.09 2.04 2d7jA1 GLU 62 HB3 0.08 0.05 -0.04 -0.04 1.99 2.04 2d7jA1 GLU 62 HG2 0.10 0.06 -0.00 -0.04 2.34 2.45 2d7jA1 GLU 62 HG3 -0.05 0.03 -0.01 -0.04 2.34 2.28 2d7jA1 LYS 63 H -0.06 0.08 -0.39 -0.55 8.42 7.50 2d7jA1 LYS 63 HA 0.03 0.06 0.47 -0.75 4.32 4.12 2d7jA1 LYS 63 HB2 0.04 -0.03 0.08 -0.04 1.87 1.91 2d7jA1 LYS 63 HB3 0.06 0.13 0.09 -0.04 1.79 2.03 2d7jA1 LYS 63 HG2 0.13 -0.04 0.00 -0.04 1.46 1.51 2d7jA1 LYS 63 HG3 0.31 0.01 -0.03 -0.04 1.46 1.71 2d7jA1 LYS 63 HD2 0.08 0.01 0.03 -0.04 1.69 1.76 2d7jA1 LYS 63 HD3 0.07 -0.00 0.00 -0.04 1.68 1.71 2d7jA1 LYS 63 HE2 0.13 -0.02 0.00 -0.04 2.99 3.06 2d7jA1 LYS 63 HE3 0.36 -0.00 -0.00 -0.04 2.99 3.31 2d7jA1 VAL 64 H -0.01 0.57 -0.13 -0.55 8.24 8.12 2d7jA1 VAL 64 HA 0.20 0.04 0.44 -0.75 4.13 4.05 2d7jA1 VAL 64 HB 0.11 0.16 0.15 -0.04 2.12 2.49 2d7jA1 VAL 64 HG13 -0.22 -0.00 -0.19 -0.04 0.97 0.52 2d7jA1 VAL 64 HG23 -0.13 0.01 -0.01 -0.04 0.95 0.77 2d7jA1 LEU 65 H -0.12 0.32 -0.21 -0.55 8.37 7.82 2d7jA1 LEU 65 HA 0.08 0.05 0.45 -0.75 4.35 4.17 2d7jA1 LEU 65 HB2 -1.25 0.09 0.15 -0.04 1.64 0.59 2d7jA1 LEU 65 HB3 -1.06 -0.00 0.02 -0.04 1.64 0.56 2d7jA1 LEU 65 HG 0.03 0.13 0.04 -0.04 1.64 1.80 2d7jA1 LEU 65 HD13 -0.19 -0.03 -0.04 -0.04 0.93 0.62 2d7jA1 LEU 65 HD23 0.30 -0.01 -0.06 -0.04 0.89 1.08 2d7jA1 GLU 66 H -0.20 0.50 -0.16 -0.55 8.60 8.20 2d7jA1 GLU 66 HA 0.13 0.02 0.30 -0.75 4.29 3.98 2d7jA1 GLU 66 HB2 0.04 -0.00 0.12 -0.04 2.09 2.21 2d7jA1 GLU 66 HB3 -0.16 0.10 0.21 -0.04 1.99 2.09 2d7jA1 GLU 66 HG2 -0.30 0.00 -0.05 -0.04 2.34 1.96 2d7jA1 GLU 66 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 2d7jA1 HIS 67 H 0.18 0.46 -0.37 -0.55 8.41 8.14 2d7jA1 HIS 67 HA 0.11 0.04 0.43 -0.75 4.63 4.46 2d7jA1 HIS 67 HB2 0.22 0.16 0.14 -0.04 3.26 3.74 2d7jA1 HIS 67 HB3 0.10 -0.09 0.15 -0.04 3.20 3.33 2d7jA1 HIS 67 HD2 0.04 0.01 -0.07 -0.04 6.97 6.92 2d7jA1 HIS 67 HE1 0.05 -0.06 -0.02 -0.04 7.75 7.68 2d7jA1 TYR 68 H 0.30 0.50 -0.37 -0.55 8.29 8.17 2d7jA1 TYR 68 HA 0.31 0.11 0.15 -0.75 4.56 4.38 2d7jA1 TYR 68 HB2 0.15 0.16 0.20 -0.04 3.06 3.52 2d7jA1 TYR 68 HB3 0.14 -0.02 0.15 -0.04 2.98 3.21 2d7jA1 TYR 68 HD2 0.10 0.03 -0.05 -0.04 7.15 7.19 2d7jA1 TYR 68 HE2 0.03 0.10 -0.02 -0.04 6.85 6.91 2d7jA1 ASP 69 H 0.18 0.13 -0.22 -0.55 8.40 7.94 2d7jA1 ASP 69 HA -0.02 0.06 0.23 -0.75 4.63 4.14 2d7jA1 ASP 69 HB2 0.02 0.02 0.03 -0.04 2.71 2.74 2d7jA1 ASP 69 HB3 0.09 -0.01 0.07 -0.04 2.70 2.81 2d7jA1 GLU 70 H -0.03 0.63 -0.37 -0.55 8.60 8.28 2d7jA1 GLU 70 HA -0.20 0.09 0.72 -0.75 4.29 4.15 2d7jA1 GLU 70 HB2 -0.45 0.16 0.04 -0.04 2.09 1.80 2d7jA1 GLU 70 HB3 -0.51 -0.06 0.07 -0.04 1.99 1.46 2d7jA1 GLU 70 HG2 -0.13 -0.00 -0.03 -0.04 2.34 2.13 2d7jA1 GLU 70 HG3 -0.03 -0.07 -0.08 -0.04 2.34 2.12 2d7jA1 PHE 71 H -0.17 0.51 -0.09 -0.55 8.34 8.04 2d7jA1 PHE 71 HA -0.09 0.20 0.81 -0.75 4.62 4.78 2d7jA1 PHE 71 HB2 -0.21 0.00 0.13 -0.04 3.15 3.02 2d7jA1 PHE 71 HB3 -0.09 -0.01 -0.08 -0.04 3.06 2.83 2d7jA1 PHE 71 HD2 0.02 0.14 -0.13 -0.04 7.28 7.26 2d7jA1 PHE 71 HE2 0.04 -0.06 -0.15 -0.04 7.38 7.17 2d7jA1 PHE 71 HZ 0.02 -0.10 -0.03 -0.04 7.32 7.16 2d7jA1 ASN 72 H -0.71 0.37 0.21 -0.55 8.53 7.86 2d7jA1 ASN 72 HA -0.60 -0.07 0.31 -0.75 4.76 3.65 2d7jA1 ASN 72 HB2 -0.11 0.20 -0.15 -0.04 2.88 2.78 2d7jA1 ASN 72 HB3 -0.07 -0.04 0.19 -0.04 2.79 2.82 2d7jA1 ASN 72 HD21 -0.09 0.23 0.00 -0.04 7.03 7.14 2d7jA1 ASN 72 HD22 -0.10 0.05 -0.32 -0.04 7.74 7.33 2d7jA1 VAL 73 H -0.10 0.02 -0.19 -0.55 8.24 7.42 2d7jA1 VAL 73 HA 0.04 0.22 0.61 -0.75 4.13 4.24 2d7jA1 VAL 73 HB 0.03 0.27 -0.19 -0.04 2.12 2.19 2d7jA1 VAL 73 HG13 0.02 0.12 -0.17 -0.04 0.97 0.90 2d7jA1 VAL 73 HG23 0.08 -0.06 -0.42 -0.04 0.95 0.52 2d7jA1 PRO 74 HA 0.21 0.28 0.62 -0.51 4.44 5.04 2d7jA1 PRO 74 HB2 -0.23 -0.07 0.06 -0.04 2.28 2.01 2d7jA1 PRO 74 HB3 0.15 -0.03 0.12 -0.04 2.02 2.22 2d7jA1 PRO 74 HG2 -0.18 0.07 -0.13 -0.04 2.03 1.75 2d7jA1 PRO 74 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 2d7jA1 PRO 74 HD2 -0.04 0.43 0.34 -0.04 3.68 4.37 2d7jA1 PRO 74 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 2d7jA1 ILE 75 H 0.25 0.57 0.50 -0.55 8.25 9.02 2d7jA1 ILE 75 HA 0.01 0.35 0.96 -0.75 4.18 4.74 2d7jA1 ILE 75 HB -0.02 -0.08 0.16 -0.04 1.89 1.91 2d7jA1 ILE 75 HG12 -0.09 0.01 -0.04 -0.04 1.49 1.33 2d7jA1 ILE 75 HG13 0.21 0.23 -0.34 -0.04 1.21 1.26 2d7jA1 ILE 75 HG23 -0.62 -0.03 -0.16 -0.04 0.93 0.08 2d7jA1 ILE 75 HD13 0.11 -0.03 -0.10 -0.04 0.88 0.82 2d7jA1 LEU 76 H -0.33 0.61 0.38 -0.55 8.37 8.49 2d7jA1 LEU 76 HA -0.19 0.23 0.90 -0.75 4.35 4.54 2d7jA1 LEU 76 HB2 -1.46 0.07 -0.03 -0.04 1.64 0.19 2d7jA1 LEU 76 HB3 -1.02 -0.02 0.13 -0.04 1.64 0.68 2d7jA1 LEU 76 HG -0.34 -0.10 -0.38 -0.04 1.64 0.78 2d7jA1 LEU 76 HD13 -0.27 0.01 -0.14 -0.04 0.93 0.49 2d7jA1 LEU 76 HD23 -0.51 -0.01 -0.10 -0.04 0.89 0.23 2d7jA1 GLY 77 H -0.04 0.76 0.33 -0.55 8.43 8.93 2d7jA1 GLY 77 HA2 0.05 0.21 0.95 -0.51 4.01 4.71 2d7jA1 GLY 77 HA3 0.12 0.09 -0.07 -0.51 4.01 3.64 2d7jA1 ILE 78 H 0.02 0.64 0.20 -0.55 8.25 8.56 2d7jA1 ILE 78 HA -0.18 0.29 0.97 -0.75 4.18 4.50 2d7jA1 ILE 78 HB -0.00 -0.09 0.16 -0.04 1.89 1.92 2d7jA1 ILE 78 HG12 -0.18 0.10 -0.06 -0.04 1.49 1.30 2d7jA1 ILE 78 HG13 -0.14 0.02 -0.34 -0.04 1.21 0.71 2d7jA1 ILE 78 HG23 -0.16 0.03 -0.06 -0.04 0.93 0.70 2d7jA1 ILE 78 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2d7jA1 CYS 79 H -0.17 0.90 0.34 -0.55 8.50 9.03 2d7jA1 CYS 79 HA -0.03 0.17 0.48 -0.75 4.58 4.46 2d7jA1 CYS 79 HB2 -0.37 0.09 -0.08 -0.04 2.97 2.56 2d7jA1 CYS 79 HB3 0.01 -0.19 0.18 -0.04 2.97 2.92 2d7jA1 LEU 80 H 0.07 0.06 0.33 -0.55 8.37 8.28 2d7jA1 LEU 80 HA 0.03 0.03 0.42 -0.75 4.35 4.08 2d7jA1 LEU 80 HB2 0.06 0.05 0.21 -0.04 1.64 1.92 2d7jA1 LEU 80 HB3 0.06 0.11 0.17 -0.04 1.64 1.94 2d7jA1 LEU 80 HG 0.01 -0.01 -0.21 -0.04 1.64 1.39 2d7jA1 LEU 80 HD13 0.01 0.00 -0.27 -0.04 0.93 0.64 2d7jA1 LEU 80 HD23 0.01 0.02 -0.25 -0.04 0.89 0.63 2d7jA1 GLY 81 H 0.08 0.52 -0.44 -0.55 8.43 8.04 2d7jA1 GLY 81 HA2 0.13 0.06 0.33 -0.51 4.01 4.02 2d7jA1 GLY 81 HA3 0.17 0.15 0.21 -0.51 4.01 4.03 2d7jA1 HIS 82 H 0.14 0.12 -0.82 -0.55 8.41 7.30 2d7jA1 HIS 82 HA 0.05 0.06 0.43 -0.75 4.63 4.41 2d7jA1 HIS 82 HB2 -0.06 0.10 -0.03 -0.04 3.26 3.23 2d7jA1 HIS 82 HB3 -0.03 0.17 -0.03 -0.04 3.20 3.27 2d7jA1 HIS 82 HD2 -0.02 0.00 -0.16 -0.04 6.97 6.75 2d7jA1 HIS 82 HE1 0.04 0.02 -0.29 -0.04 7.75 7.47 2d7jA1 GLN 83 H 0.05 0.54 -0.28 -0.55 8.47 8.24 2d7jA1 GLN 83 HA -0.20 0.03 0.24 -0.75 4.36 3.67 2d7jA1 GLN 83 HB2 -0.01 0.10 0.07 -0.04 2.15 2.27 2d7jA1 GLN 83 HB3 -0.04 -0.04 -0.09 -0.04 2.02 1.81 2d7jA1 GLN 83 HG2 -0.04 -0.06 -0.23 -0.04 2.40 2.03 2d7jA1 GLN 83 HG3 0.01 0.02 -0.12 -0.04 2.39 2.26 2d7jA1 GLN 83 HE21 0.01 -0.04 -0.17 -0.04 6.97 6.74 2d7jA1 GLN 83 HE22 0.06 0.02 -0.13 -0.04 7.69 7.59 2d7jA1 LEU 84 H 0.02 0.60 -0.18 -0.55 8.37 8.26 2d7jA1 LEU 84 HA -0.00 0.03 0.36 -0.75 4.35 3.99 2d7jA1 LEU 84 HB2 -0.05 -0.04 0.03 -0.04 1.64 1.54 2d7jA1 LEU 84 HB3 -0.03 0.05 0.05 -0.04 1.64 1.67 2d7jA1 LEU 84 HG 0.06 0.17 0.08 -0.04 1.64 1.91 2d7jA1 LEU 84 HD13 -0.26 -0.01 -0.35 -0.04 0.93 0.26 2d7jA1 LEU 84 HD23 -0.21 -0.02 -0.07 -0.04 0.89 0.55 2d7jA1 ILE 85 H 0.13 0.47 -0.25 -0.55 8.25 8.04 2d7jA1 ILE 85 HA 0.29 0.03 0.51 -0.75 4.18 4.25 2d7jA1 ILE 85 HB 0.16 0.12 0.09 -0.04 1.89 2.22 2d7jA1 ILE 85 HG12 0.44 -0.02 -0.03 -0.04 1.49 1.84 2d7jA1 ILE 85 HG13 0.41 0.05 0.07 -0.04 1.21 1.69 2d7jA1 ILE 85 HG23 0.34 -0.00 -0.23 -0.04 0.93 0.99 2d7jA1 ILE 85 HD13 0.18 -0.04 -0.10 -0.04 0.88 0.88 2d7jA1 ALA 86 H -0.08 0.55 -0.24 -0.55 8.40 8.08 2d7jA1 ALA 86 HA -0.25 0.04 0.32 -0.75 4.34 3.70 2d7jA1 ALA 86 HB3 -0.22 0.01 -0.03 -0.04 1.41 1.13 2d7jA1 LYS 87 H -0.03 0.53 -0.22 -0.55 8.42 8.15 2d7jA1 LYS 87 HA -0.05 0.18 0.34 -0.75 4.32 4.03 2d7jA1 LYS 87 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.80 2d7jA1 LYS 87 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2d7jA1 LYS 87 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.26 2d7jA1 LYS 87 HG3 -0.04 0.07 0.03 -0.04 1.46 1.48 2d7jA1 LYS 87 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.53 2d7jA1 LYS 87 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2d7jA1 LYS 87 HE2 -0.04 0.05 -0.02 -0.04 2.99 2.95 2d7jA1 LYS 87 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 2d7jA1 PHE 88 H 0.13 0.55 -0.18 -0.55 8.34 8.29 2d7jA1 PHE 88 HA -0.12 -0.01 0.27 -0.75 4.62 4.00 2d7jA1 PHE 88 HB2 -0.12 -0.06 0.12 -0.04 3.15 3.05 2d7jA1 PHE 88 HB3 -0.15 0.08 0.17 -0.04 3.06 3.12 2d7jA1 PHE 88 HD2 -0.90 -0.01 -0.13 -0.04 7.28 6.19 2d7jA1 PHE 88 HE2 -0.36 0.00 -0.09 -0.04 7.38 6.90 2d7jA1 PHE 88 HZ -0.16 0.01 -0.13 -0.04 7.32 6.99 2d7jA1 PHE 89 H 0.20 0.46 -0.26 -0.55 8.34 8.18 2d7jA1 PHE 89 HA 0.02 0.07 0.36 -0.75 4.62 4.31 2d7jA1 PHE 89 HB2 -0.19 0.08 0.07 -0.04 3.15 3.07 2d7jA1 PHE 89 HB3 0.08 0.02 0.11 -0.04 3.06 3.23 2d7jA1 PHE 89 HD2 0.29 0.11 0.01 -0.04 7.28 7.65 2d7jA1 PHE 89 HE2 0.21 -0.03 -0.03 -0.04 7.38 7.49 2d7jA1 PHE 89 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2d7jA1 GLY 90 H -0.06 0.35 -0.51 -0.55 8.43 7.66 2d7jA1 GLY 90 HA2 -0.08 0.03 0.31 -0.51 4.01 3.76 2d7jA1 GLY 90 HA3 -0.03 0.07 0.78 -0.51 4.01 4.32 2d7jA1 GLY 91 H -0.08 0.45 0.03 -0.55 8.43 8.29 2d7jA1 GLY 91 HA2 -0.06 0.12 0.39 -0.51 4.01 3.95 2d7jA1 GLY 91 HA3 -0.10 0.02 0.19 -0.51 4.01 3.61 2d7jA1 LYS 92 H -0.06 0.39 0.24 -0.55 8.42 8.43 2d7jA1 LYS 92 HA -0.04 0.18 0.76 -0.75 4.32 4.46 2d7jA1 LYS 92 HB2 -0.03 -0.10 -0.01 -0.04 1.87 1.69 2d7jA1 LYS 92 HB3 -0.03 0.03 0.01 -0.04 1.79 1.77 2d7jA1 LYS 92 HG2 -0.04 0.03 -0.46 -0.04 1.46 0.95 2d7jA1 LYS 92 HG3 -0.03 -0.03 -0.10 -0.04 1.46 1.26 2d7jA1 LYS 92 HD2 -0.03 -0.08 0.01 -0.04 1.69 1.54 2d7jA1 LYS 92 HD3 -0.04 0.25 0.07 -0.04 1.68 1.92 2d7jA1 LYS 92 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.86 2d7jA1 LYS 92 HE3 -0.04 0.12 -0.12 -0.04 2.99 2.92 2d7jA1 VAL 93 H -0.04 0.27 0.18 -0.55 8.24 8.11 2d7jA1 VAL 93 HA -0.04 0.20 1.00 -0.75 4.13 4.54 2d7jA1 VAL 93 HB -0.03 -0.01 0.04 -0.04 2.12 2.08 2d7jA1 VAL 93 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 2d7jA1 VAL 93 HG23 -0.07 -0.02 -0.22 -0.04 0.95 0.60 2d7jA1 GLY 94 H -0.01 0.65 0.32 -0.55 8.43 8.85 2d7jA1 GLY 94 HA2 -0.01 0.08 0.50 -0.51 4.01 4.08 2d7jA1 GLY 94 HA3 -0.01 0.07 0.36 -0.51 4.01 3.93 2d7jA1 ARG 95 H -0.00 0.11 0.18 -0.55 8.46 8.19 2d7jA1 ARG 95 HA 0.00 0.19 0.70 -0.75 4.34 4.48 2d7jA1 ARG 95 HB2 -0.00 -0.05 0.16 -0.04 1.90 1.97 2d7jA1 ARG 95 HB3 -0.00 0.14 0.18 -0.04 1.80 2.08 2d7jA1 ARG 95 HG2 -0.00 -0.01 0.09 -0.04 1.67 1.70 2d7jA1 ARG 95 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.65 2d7jA1 ARG 95 HD2 -0.01 -0.04 0.09 -0.04 3.22 3.22 2d7jA1 ARG 95 HD3 -0.01 0.00 0.15 -0.04 3.22 3.32 2d7jA1 GLY 96 H 0.02 0.35 -0.09 -0.55 8.43 8.17 2d7jA1 GLY 96 HA2 0.01 0.15 0.75 -0.51 4.01 4.41 2d7jA1 GLY 96 HA3 0.06 0.03 0.28 -0.51 4.01 3.87 2d7jA1 GLU 97 H -0.04 0.17 0.01 -0.55 8.60 8.20 2d7jA1 GLU 97 HA -0.02 0.19 0.76 -0.75 4.29 4.47 2d7jA1 GLU 97 HB2 -0.03 0.05 0.03 -0.04 2.09 2.10 2d7jA1 GLU 97 HB3 -0.07 -0.00 0.20 -0.04 1.99 2.08 2d7jA1 GLU 97 HG2 -0.03 0.02 0.04 -0.04 2.34 2.32 2d7jA1 GLU 97 HG3 -0.05 -0.03 0.14 -0.04 2.34 2.36 2d7jA1 LYS 98 H 0.00 0.24 -0.42 -0.55 8.42 7.69 2d7jA1 LYS 98 HA -0.02 0.01 0.27 -0.75 4.32 3.82 2d7jA1 LYS 98 HB2 -0.04 0.35 0.01 -0.04 1.87 2.14 2d7jA1 LYS 98 HB3 0.05 -0.08 0.03 -0.04 1.79 1.74 2d7jA1 LYS 98 HG2 -0.02 -0.00 0.08 -0.04 1.46 1.48 2d7jA1 LYS 98 HG3 -0.02 0.00 0.03 -0.04 1.46 1.42 2d7jA1 LYS 98 HD2 -0.02 0.11 -0.14 -0.04 1.69 1.60 2d7jA1 LYS 98 HD3 -0.03 -0.16 -0.12 -0.04 1.68 1.34 2d7jA1 LYS 98 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2d7jA1 LYS 98 HE3 -0.03 0.01 -0.14 -0.04 2.99 2.79 2d7jA1 ALA 99 H -0.02 0.16 0.10 -0.55 8.40 8.09 2d7jA1 ALA 99 HA -0.06 0.00 0.31 -0.75 4.34 3.83 2d7jA1 ALA 99 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 2d7jA1 GLU 100 H -0.04 0.01 -0.02 -0.55 8.60 7.99 2d7jA1 GLU 100 HA -0.04 0.05 0.52 -0.75 4.29 4.07 2d7jA1 GLU 100 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.06 2d7jA1 GLU 100 HB3 0.00 0.20 0.05 -0.04 1.99 2.21 2d7jA1 GLU 100 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 2d7jA1 GLU 100 HG3 0.00 -0.07 0.03 -0.04 2.34 2.26 2d7jA1 TYR 101 H 0.10 0.06 0.18 -0.55 8.29 8.07 2d7jA1 TYR 101 HA -0.39 0.28 0.69 -0.75 4.56 4.39 2d7jA1 TYR 101 HB2 -0.13 -0.03 0.12 -0.04 3.06 2.98 2d7jA1 TYR 101 HB3 -1.32 -0.01 -0.04 -0.04 2.98 1.57 2d7jA1 TYR 101 HD2 -0.36 -0.00 -0.09 -0.04 7.15 6.66 2d7jA1 TYR 101 HE2 0.16 -0.01 -0.02 -0.04 6.85 6.93 2d7jA1 SER 102 H -0.50 0.61 0.35 -0.55 8.46 8.38 2d7jA1 SER 102 HA -0.28 0.02 0.22 -0.75 4.49 3.70 2d7jA1 SER 102 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.02 2d7jA1 SER 102 HB3 -0.07 0.08 -0.03 -0.04 3.93 3.88 2d7jA1 LEU 103 H 0.11 0.14 0.12 -0.55 8.37 8.20 2d7jA1 LEU 103 HA 0.18 0.27 0.82 -0.75 4.35 4.86 2d7jA1 LEU 103 HB2 0.10 -0.02 0.10 -0.04 1.64 1.78 2d7jA1 LEU 103 HB3 0.09 -0.00 -0.18 -0.04 1.64 1.51 2d7jA1 LEU 103 HG 0.34 -0.08 -0.09 -0.04 1.64 1.77 2d7jA1 LEU 103 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 2d7jA1 LEU 103 HD23 0.26 0.02 -0.44 -0.04 0.89 0.68 2d7jA1 VAL 104 H 0.04 0.60 0.30 -0.55 8.24 8.64 2d7jA1 VAL 104 HA 0.02 0.14 0.81 -0.75 4.13 4.34 2d7jA1 VAL 104 HB 0.06 -0.01 0.03 -0.04 2.12 2.16 2d7jA1 VAL 104 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 2d7jA1 VAL 104 HG23 0.07 0.03 -0.25 -0.04 0.95 0.76 2d7jA1 GLU 105 H -0.01 0.13 0.15 -0.55 8.60 8.33 2d7jA1 GLU 105 HA -0.04 0.20 0.98 -0.75 4.29 4.67 2d7jA1 GLU 105 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 2d7jA1 GLU 105 HB3 -0.02 -0.05 0.11 -0.04 1.99 1.99 2d7jA1 GLU 105 HG2 -0.03 -0.02 -0.09 -0.04 2.34 2.16 2d7jA1 GLU 105 HG3 -0.04 0.21 -0.13 -0.04 2.34 2.34 2d7jA1 ILE 106 H -0.09 0.73 0.45 -0.55 8.25 8.78 2d7jA1 ILE 106 HA -0.04 0.22 0.99 -0.75 4.18 4.59 2d7jA1 ILE 106 HB -0.08 0.04 0.03 -0.04 1.89 1.84 2d7jA1 ILE 106 HG12 -0.26 0.07 0.01 -0.04 1.49 1.27 2d7jA1 ILE 106 HG13 -0.22 -0.02 -0.21 -0.04 1.21 0.72 2d7jA1 ILE 106 HG23 -0.05 -0.02 -0.25 -0.04 0.93 0.58 2d7jA1 ILE 106 HD13 -0.37 -0.02 -0.17 -0.04 0.88 0.28 2d7jA1 GLU 107 H -0.06 0.65 0.37 -0.55 8.60 9.02 2d7jA1 GLU 107 HA -0.08 0.26 0.97 -0.75 4.29 4.69 2d7jA1 GLU 107 HB2 -0.04 -0.04 -0.00 -0.04 2.09 1.97 2d7jA1 GLU 107 HB3 -0.03 -0.07 0.11 -0.04 1.99 1.96 2d7jA1 GLU 107 HG2 -0.04 0.13 -0.40 -0.04 2.34 1.99 2d7jA1 GLU 107 HG3 -0.04 0.01 -0.02 -0.04 2.34 2.25 2d7jA1 ILE 108 H -0.13 0.89 0.30 -0.55 8.25 8.75 2d7jA1 ILE 108 HA -0.21 0.05 0.90 -0.75 4.18 4.16 2d7jA1 ILE 108 HB -0.16 0.07 0.15 -0.04 1.89 1.92 2d7jA1 ILE 108 HG12 -1.11 -0.06 -0.10 -0.04 1.49 0.18 2d7jA1 ILE 108 HG13 -0.39 -0.10 -0.19 -0.04 1.21 0.48 2d7jA1 ILE 108 HG23 -0.08 0.01 -0.24 -0.04 0.93 0.58 2d7jA1 ILE 108 HD13 -0.31 0.09 -0.11 -0.04 0.88 0.50 2d7jA1 ILE 109 H -0.02 0.43 0.19 -0.55 8.25 8.30 2d7jA1 ILE 109 HA -0.00 0.20 0.95 -0.75 4.18 4.58 2d7jA1 ILE 109 HB 0.02 -0.01 0.05 -0.04 1.89 1.90 2d7jA1 ILE 109 HG12 0.03 -0.10 -0.39 -0.04 1.49 0.99 2d7jA1 ILE 109 HG13 0.05 0.12 -0.29 -0.04 1.21 1.04 2d7jA1 ILE 109 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 2d7jA1 ILE 109 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.72 2d7jA1 ASP 110 H 0.06 0.41 0.01 -0.55 8.40 8.34 2d7jA1 ASP 110 HA 0.06 0.07 0.53 -0.75 4.63 4.54 2d7jA1 ASP 110 HB2 0.06 0.12 -0.06 -0.04 2.71 2.79 2d7jA1 ASP 110 HB3 0.11 -0.01 0.17 -0.04 2.70 2.93 2d7jA1 GLU 111 H 0.08 0.19 -0.03 -0.55 8.60 8.29 2d7jA1 GLU 111 HA 0.26 0.08 0.17 -0.75 4.29 4.05 2d7jA1 GLU 111 HB2 0.14 0.19 -0.13 -0.04 2.09 2.25 2d7jA1 GLU 111 HB3 0.08 -0.00 -0.01 -0.04 1.99 2.02 2d7jA1 GLU 111 HG2 0.07 -0.04 -0.12 -0.04 2.34 2.21 2d7jA1 GLU 111 HG3 0.09 0.04 -0.44 -0.04 2.34 2.00 2d7jA1 ASP 112 H 0.10 0.01 -0.31 -0.55 8.40 7.65 2d7jA1 ASP 112 HA 0.08 0.05 0.23 -0.75 4.63 4.24 2d7jA1 GLU 113 H 0.11 0.00 0.16 -0.55 8.60 8.33 2d7jA1 GLU 113 HA 0.01 0.23 0.90 -0.75 4.29 4.68 2d7jA1 GLU 113 HB2 0.04 -0.06 0.11 -0.04 2.09 2.13 2d7jA1 GLU 113 HB3 -0.06 0.10 -0.04 -0.04 1.99 1.95 2d7jA1 GLU 113 HG2 0.09 0.08 -0.06 -0.04 2.34 2.41 2d7jA1 GLU 113 HG3 0.04 0.05 -0.15 -0.04 2.34 2.25 2d7jA1 ILE 114 H -0.22 0.05 0.13 -0.55 8.25 7.66 2d7jA1 ILE 114 HA -0.21 0.15 0.18 -0.75 4.18 3.55 2d7jA1 ILE 114 HB -0.42 0.02 0.08 -0.04 1.89 1.53 2d7jA1 ILE 114 HG12 -0.42 -0.06 0.05 -0.04 1.49 1.02 2d7jA1 ILE 114 HG13 -1.56 0.06 -0.17 -0.04 1.21 -0.50 2d7jA1 ILE 114 HG23 -0.52 -0.00 -0.03 -0.04 0.93 0.34 2d7jA1 ILE 114 HD13 -0.36 -0.02 -0.06 -0.04 0.88 0.40 2d7jA1 PHE 115 H -0.07 0.29 -0.34 -0.55 8.34 7.66 2d7jA1 PHE 115 HA 0.04 0.16 0.68 -0.75 4.62 4.75 2d7jA1 PHE 115 HB2 0.05 0.10 0.07 -0.04 3.15 3.33 2d7jA1 PHE 115 HB3 0.04 -0.01 0.08 -0.04 3.06 3.12 2d7jA1 PHE 115 HD2 0.08 0.14 -0.10 -0.04 7.28 7.36 2d7jA1 PHE 115 HE2 0.22 -0.06 -0.17 -0.04 7.38 7.33 2d7jA1 PHE 115 HZ 0.28 -0.07 -0.11 -0.04 7.32 7.38 2d7jA1 LYS 116 H 0.04 0.39 -0.39 -0.55 8.42 7.91 2d7jA1 LYS 116 HA 0.08 -0.05 0.08 -0.75 4.32 3.67 2d7jA1 LYS 116 HB2 0.02 0.28 0.14 -0.04 1.87 2.27 2d7jA1 LYS 116 HB3 0.02 -0.04 -0.05 -0.04 1.79 1.68 2d7jA1 LYS 116 HG2 0.04 -0.13 -0.00 -0.04 1.46 1.32 2d7jA1 LYS 116 HG3 0.04 0.30 0.06 -0.04 1.46 1.82 2d7jA1 LYS 116 HD2 0.02 0.00 -0.00 -0.04 1.69 1.66 2d7jA1 LYS 116 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2d7jA1 LYS 116 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.89 2d7jA1 LYS 116 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2d7jA1 GLY 117 H 0.05 0.09 0.15 -0.55 8.43 8.18 2d7jA1 GLY 117 HA2 0.03 -0.04 0.32 -0.51 4.01 3.81 2d7jA1 GLY 117 HA3 0.03 0.08 0.37 -0.51 4.01 3.98 2d7jA1 LEU 118 H 0.08 0.38 -0.32 -0.55 8.37 7.97 2d7jA1 LEU 118 HA 0.04 0.08 0.60 -0.75 4.35 4.33 2d7jA1 LEU 118 HB2 0.13 0.10 -0.02 -0.04 1.64 1.81 2d7jA1 LEU 118 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 2d7jA1 LEU 118 HG 0.12 0.18 -0.46 -0.04 1.64 1.44 2d7jA1 LEU 118 HD13 0.22 -0.04 -0.09 -0.04 0.93 0.98 2d7jA1 LEU 118 HD23 0.06 -0.02 -0.25 -0.04 0.89 0.64 2d7jA1 PRO 119 HA -0.00 0.05 0.52 -0.51 4.44 4.50 2d7jA1 PRO 119 HB2 -0.02 0.17 -0.04 -0.04 2.28 2.34 2d7jA1 PRO 119 HB3 -0.01 -0.03 0.15 -0.04 2.02 2.09 2d7jA1 PRO 119 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 2d7jA1 PRO 119 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2d7jA1 PRO 119 HD2 0.02 0.08 0.13 -0.04 3.68 3.86 2d7jA1 PRO 119 HD3 0.02 0.19 0.21 -0.04 3.65 4.03 2d7jA1 LYS 120 H -0.02 0.07 0.18 -0.55 8.42 8.09 2d7jA1 LYS 120 HA -0.05 0.17 0.38 -0.75 4.32 4.06 2d7jA1 LYS 120 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.82 2d7jA1 LYS 120 HB3 -0.03 0.06 0.10 -0.04 1.79 1.88 2d7jA1 LYS 120 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 2d7jA1 LYS 120 HG3 -0.01 0.07 0.01 -0.04 1.46 1.49 2d7jA1 LYS 120 HD2 -0.01 -0.04 0.09 -0.04 1.69 1.69 2d7jA1 LYS 120 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2d7jA1 LYS 120 HE2 -0.00 -0.05 0.08 -0.04 2.99 2.98 2d7jA1 LYS 120 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 2d7jA1 ARG 121 H -0.04 0.06 0.02 -0.55 8.46 7.95 2d7jA1 ARG 121 HA -0.08 0.37 1.02 -0.75 4.34 4.89 2d7jA1 ARG 121 HB2 -0.03 -0.07 0.06 -0.04 1.90 1.81 2d7jA1 ARG 121 HB3 -0.04 0.01 0.01 -0.04 1.80 1.73 2d7jA1 ARG 121 HG2 -0.04 0.08 0.02 -0.04 1.67 1.68 2d7jA1 ARG 121 HG3 -0.04 -0.09 -0.31 -0.04 1.67 1.20 2d7jA1 ARG 121 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2d7jA1 ARG 121 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 2d7jA1 LEU 122 H -0.10 0.54 0.26 -0.55 8.37 8.53 2d7jA1 LEU 122 HA -0.05 0.13 0.80 -0.75 4.35 4.47 2d7jA1 LEU 122 HB2 -0.19 -0.08 -0.09 -0.04 1.64 1.25 2d7jA1 LEU 122 HB3 -0.11 0.07 -0.12 -0.04 1.64 1.45 2d7jA1 LEU 122 HG -0.11 0.05 -0.48 -0.04 1.64 1.07 2d7jA1 LEU 122 HD13 -0.06 0.04 -0.16 -0.04 0.93 0.71 2d7jA1 LEU 122 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.73 2d7jA1 LYS 123 H -0.03 0.17 0.18 -0.55 8.42 8.18 2d7jA1 LYS 123 HA -0.03 0.27 0.82 -0.75 4.32 4.62 2d7jA1 LYS 123 HB2 0.01 -0.00 0.16 -0.04 1.87 1.99 2d7jA1 LYS 123 HB3 0.03 -0.00 -0.13 -0.04 1.79 1.65 2d7jA1 LYS 123 HG2 0.00 -0.01 -0.22 -0.04 1.46 1.20 2d7jA1 LYS 123 HG3 -0.01 -0.03 -0.12 -0.04 1.46 1.26 2d7jA1 LYS 123 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2d7jA1 LYS 123 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 2d7jA1 LYS 123 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2d7jA1 LYS 123 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2d7jA1 VAL 124 H -0.04 0.62 0.32 -0.55 8.24 8.59 2d7jA1 VAL 124 HA 0.02 0.11 0.98 -0.75 4.13 4.49 2d7jA1 VAL 124 HB -0.36 -0.06 -0.03 -0.04 2.12 1.63 2d7jA1 VAL 124 HG13 -0.64 0.05 -0.30 -0.04 0.97 0.04 2d7jA1 VAL 124 HG23 -0.19 0.04 -0.12 -0.04 0.95 0.63 2d7jA1 TRP 125 H 0.35 0.15 0.13 -0.55 7.97 8.06 2d7jA1 TRP 125 HA 0.12 0.25 0.73 -0.75 4.62 4.96 2d7jA1 TRP 125 HB2 0.10 -0.02 0.01 -0.04 3.23 3.28 2d7jA1 TRP 125 HB3 0.09 -0.01 0.24 -0.04 3.23 3.51 2d7jA1 TRP 125 HD1 -0.30 -0.07 -0.06 -0.04 7.22 6.75 2d7jA1 TRP 125 HE1 -0.43 -0.01 -0.06 -0.04 10.20 9.65 2d7jA1 TRP 125 HE3 0.08 0.03 -0.26 -0.04 7.59 7.40 2d7jA1 TRP 125 HZ2 0.03 0.01 -0.07 -0.04 7.44 7.36 2d7jA1 TRP 125 HZ3 -0.03 -0.00 -0.14 -0.04 7.13 6.91 2d7jA1 TRP 125 HH2 0.08 0.06 -0.12 -0.04 7.19 7.17 2d7jA1 GLU 126 H -0.30 0.64 0.39 -0.55 8.60 8.78 2d7jA1 GLU 126 HA 0.19 -0.00 0.66 -0.75 4.29 4.38 2d7jA1 GLU 126 HB2 -0.09 0.17 0.06 -0.04 2.09 2.19 2d7jA1 GLU 126 HB3 0.18 -0.09 -0.30 -0.04 1.99 1.74 2d7jA1 GLU 126 HG2 0.02 0.05 -0.15 -0.04 2.34 2.22 2d7jA1 GLU 126 HG3 -0.13 0.03 -0.37 -0.04 2.34 1.83 2d7jA1 SER 127 H -0.19 0.20 0.24 -0.55 8.46 8.15 2d7jA1 SER 127 HA -0.28 0.38 0.69 -0.75 4.49 4.53 2d7jA1 SER 127 HB2 -0.90 0.09 -0.17 -0.04 3.95 2.93 2d7jA1 SER 127 HB3 -0.78 -0.11 0.07 -0.04 3.93 3.07 2d7jA1 HIS 128 H -0.02 0.70 0.12 -0.55 8.41 8.67 2d7jA1 HIS 128 HA -0.03 0.28 0.71 -0.75 4.63 4.83 2d7jA1 HIS 128 HB2 -0.05 0.11 -0.10 -0.04 3.26 3.19 2d7jA1 HIS 128 HB3 -0.02 -0.10 0.00 -0.04 3.20 3.04 2d7jA1 HIS 128 HD2 0.02 0.01 -0.12 -0.04 6.97 6.84 2d7jA1 HIS 128 HE1 -0.00 -0.03 -0.20 -0.04 7.75 7.47 2d7jA1 MET 129 H -0.10 0.11 -0.16 -0.55 8.47 7.77 2d7jA1 MET 129 HA -0.02 0.00 0.29 -0.75 4.52 4.03 2d7jA1 MET 129 HB2 -0.09 0.08 0.16 -0.04 2.15 2.26 2d7jA1 MET 129 HB3 -0.05 -0.06 0.10 -0.04 2.03 1.98 2d7jA1 MET 129 HG2 -0.02 0.02 -0.13 -0.04 2.63 2.46 2d7jA1 MET 129 HG3 -0.03 -0.02 0.06 -0.04 2.56 2.53 2d7jA1 MET 129 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 2d7jA1 ASP 130 H -0.02 0.10 -0.08 -0.55 8.40 7.85 2d7jA1 ASP 130 HA 0.01 0.27 0.72 -0.75 4.63 4.88 2d7jA1 ASP 130 HB2 -0.00 -0.08 -0.07 -0.04 2.71 2.52 2d7jA1 ASP 130 HB3 -0.00 0.02 -0.07 -0.04 2.70 2.61 2d7jA1 GLU 131 H 0.02 0.66 0.26 -0.55 8.60 8.99 2d7jA1 GLU 131 HA 0.06 0.06 0.55 -0.75 4.29 4.20 2d7jA1 GLU 131 HB2 0.13 0.00 0.03 -0.04 2.09 2.21 2d7jA1 GLU 131 HB3 0.15 0.03 -0.29 -0.04 1.99 1.84 2d7jA1 GLU 131 HG2 0.05 0.04 -0.37 -0.04 2.34 2.01 2d7jA1 GLU 131 HG3 0.05 0.11 -0.53 -0.04 2.34 1.93 2d7jA1 VAL 132 H 0.05 0.17 0.08 -0.55 8.24 8.00 2d7jA1 VAL 132 HA -0.06 0.14 0.72 -0.75 4.13 4.18 2d7jA1 VAL 132 HB -0.01 0.02 0.07 -0.04 2.12 2.17 2d7jA1 VAL 132 HG13 -0.09 0.01 -0.19 -0.04 0.97 0.65 2d7jA1 VAL 132 HG23 -0.44 -0.01 -0.13 -0.04 0.95 0.33 2d7jA1 LYS 133 H -0.03 0.55 0.31 -0.55 8.42 8.70 2d7jA1 LYS 133 HA 0.00 0.16 0.87 -0.75 4.32 4.60 2d7jA1 LYS 133 HB2 -0.02 -0.02 -0.19 -0.04 1.87 1.61 2d7jA1 LYS 133 HB3 -0.01 0.00 -0.07 -0.04 1.79 1.67 2d7jA1 LYS 133 HG2 -0.00 0.01 -0.25 -0.04 1.46 1.18 2d7jA1 LYS 133 HG3 -0.01 -0.03 -0.23 -0.04 1.46 1.16 2d7jA1 LYS 133 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 2d7jA1 LYS 133 HD3 0.01 0.03 -0.17 -0.04 1.68 1.51 2d7jA1 LYS 133 HE2 0.01 -0.05 -0.51 -0.04 2.99 2.39 2d7jA1 LYS 133 HE3 -0.00 -0.06 -0.14 -0.04 2.99 2.75 2d7jA1 GLU 134 H -0.04 0.35 0.19 -0.55 8.60 8.56 2d7jA1 GLU 134 HA -0.01 0.16 0.75 -0.75 4.29 4.43 2d7jA1 GLU 134 HB2 -0.02 0.02 -0.08 -0.04 2.09 1.97 2d7jA1 GLU 134 HB3 -0.03 -0.15 0.10 -0.04 1.99 1.86 2d7jA1 GLU 134 HG2 -0.03 0.20 -0.23 -0.04 2.34 2.23 2d7jA1 GLU 134 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 2d7jA1 LEU 135 H -0.01 0.15 -0.01 -0.55 8.37 7.95 2d7jA1 LEU 135 HA -0.06 0.03 0.35 -0.75 4.35 3.91 2d7jA1 LEU 135 HB2 0.02 -0.06 -0.01 -0.04 1.64 1.54 2d7jA1 LEU 135 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 2d7jA1 LEU 135 HG 0.06 0.20 -0.23 -0.04 1.64 1.63 2d7jA1 LEU 135 HD13 0.07 -0.02 -0.18 -0.04 0.93 0.76 2d7jA1 LEU 135 HD23 0.06 -0.02 -0.17 -0.04 0.89 0.72 2d7jA1 PRO 136 HA -0.07 0.20 0.11 -0.51 4.44 4.17 2d7jA1 PRO 136 HB2 -0.34 0.13 -0.16 -0.04 2.28 1.86 2d7jA1 PRO 136 HB3 -0.14 0.03 -0.29 -0.04 2.02 1.57 2d7jA1 PRO 136 HG2 -1.53 -0.02 -0.06 -0.04 2.03 0.38 2d7jA1 PRO 136 HG3 -0.40 0.08 0.09 -0.04 2.03 1.76 2d7jA1 PRO 136 HD2 -0.33 0.02 0.07 -0.04 3.68 3.40 2d7jA1 PRO 136 HD3 -0.25 0.07 0.19 -0.04 3.65 3.62 2d7jA1 PRO 137 HA 0.03 -0.02 0.57 -0.51 4.44 4.50 2d7jA1 PRO 137 HB2 0.04 0.01 0.03 -0.04 2.28 2.33 2d7jA1 PRO 137 HB3 0.02 -0.03 0.15 -0.04 2.02 2.12 2d7jA1 PRO 137 HG2 0.04 0.09 0.14 -0.04 2.03 2.26 2d7jA1 PRO 137 HG3 0.01 0.00 0.11 -0.04 2.03 2.11 2d7jA1 PRO 137 HD2 0.02 0.31 0.11 -0.04 3.68 4.08 2d7jA1 PRO 137 HD3 -0.01 0.22 0.03 -0.04 3.65 3.85 2d7jA1 LYS 138 H 0.01 0.12 0.20 -0.55 8.42 8.20 2d7jA1 LYS 138 HA -0.09 -0.01 0.39 -0.75 4.32 3.86 2d7jA1 LYS 138 HB2 -0.25 0.19 -0.05 -0.04 1.87 1.73 2d7jA1 LYS 138 HB3 -0.30 -0.11 0.18 -0.04 1.79 1.52 2d7jA1 LYS 138 HG2 -0.01 -0.05 -0.05 -0.04 1.46 1.31 2d7jA1 LYS 138 HG3 0.03 0.08 -0.23 -0.04 1.46 1.30 2d7jA1 LYS 138 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 2d7jA1 LYS 138 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2d7jA1 LYS 138 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2d7jA1 LYS 138 HE3 0.06 0.02 -0.02 -0.04 2.99 3.01 2d7jA1 PHE 139 H 0.15 0.41 -0.38 -0.55 8.34 7.97 2d7jA1 PHE 139 HA -0.22 0.13 1.14 -0.75 4.62 4.91 2d7jA1 PHE 139 HB2 -0.08 0.17 -0.08 -0.04 3.15 3.12 2d7jA1 PHE 139 HB3 -0.06 -0.06 -0.09 -0.04 3.06 2.81 2d7jA1 PHE 139 HD2 -0.16 0.09 -0.33 -0.04 7.28 6.84 2d7jA1 PHE 139 HE2 -0.38 0.00 -0.15 -0.04 7.38 6.81 2d7jA1 PHE 139 HZ -0.81 -0.02 -0.10 -0.04 7.32 6.35 2d7jA1 LYS 140 H 0.01 0.67 0.34 -0.55 8.42 8.89 2d7jA1 LYS 140 HA 0.06 0.15 0.83 -0.75 4.32 4.60 2d7jA1 LYS 140 HB2 0.03 0.04 0.07 -0.04 1.87 1.98 2d7jA1 LYS 140 HB3 0.00 0.02 -0.03 -0.04 1.79 1.75 2d7jA1 LYS 140 HG2 -0.05 0.11 -0.04 -0.04 1.46 1.44 2d7jA1 LYS 140 HG3 0.03 -0.11 -0.16 -0.04 1.46 1.18 2d7jA1 LYS 140 HD2 0.03 0.02 -0.07 -0.04 1.69 1.63 2d7jA1 LYS 140 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 2d7jA1 LYS 140 HE2 -0.02 0.02 -0.11 -0.04 2.99 2.84 2d7jA1 LYS 140 HE3 0.04 -0.07 -0.09 -0.04 2.99 2.83 2d7jA1 ILE 141 H 0.07 0.16 0.17 -0.55 8.25 8.09 2d7jA1 ILE 141 HA 0.13 0.13 0.94 -0.75 4.18 4.63 2d7jA1 ILE 141 HB 0.06 -0.02 0.14 -0.04 1.89 2.04 2d7jA1 ILE 141 HG12 0.09 -0.01 0.06 -0.04 1.49 1.59 2d7jA1 ILE 141 HG13 0.07 -0.07 -0.00 -0.04 1.21 1.17 2d7jA1 ILE 141 HG23 0.08 0.01 0.03 -0.04 0.93 1.01 2d7jA1 ILE 141 HD13 0.05 0.05 -0.00 -0.04 0.88 0.93 2d7jA1 LEU 142 H 0.17 0.57 0.26 -0.55 8.37 8.81 2d7jA1 LEU 142 HA 0.14 0.24 1.04 -0.75 4.35 5.01 2d7jA1 LEU 142 HB2 0.42 -0.08 -0.12 -0.04 1.64 1.82 2d7jA1 LEU 142 HB3 0.45 0.12 0.02 -0.04 1.64 2.20 2d7jA1 LEU 142 HG 0.18 -0.05 -0.24 -0.04 1.64 1.49 2d7jA1 LEU 142 HD13 0.23 0.00 -0.15 -0.04 0.93 0.97 2d7jA1 LEU 142 HD23 0.14 0.06 -0.21 -0.04 0.89 0.84 2d7jA1 ALA 143 H 0.13 0.30 0.32 -0.55 8.40 8.61 2d7jA1 ALA 143 HA -0.02 0.19 0.85 -0.75 4.34 4.60 2d7jA1 ALA 143 HB3 -0.09 0.00 -0.12 -0.04 1.41 1.16 2d7jA1 ARG 144 H -0.02 0.63 0.38 -0.55 8.46 8.90 2d7jA1 ARG 144 HA 0.06 0.02 0.81 -0.75 4.34 4.48 2d7jA1 ARG 144 HB2 0.02 0.07 0.11 -0.04 1.90 2.06 2d7jA1 ARG 144 HB3 0.03 0.17 -0.07 -0.04 1.80 1.89 2d7jA1 ARG 144 HG2 0.00 -0.00 -0.06 -0.04 1.67 1.57 2d7jA1 ARG 144 HG3 -0.01 -0.08 -0.18 -0.04 1.67 1.36 2d7jA1 ARG 144 HD2 0.00 0.06 -0.12 -0.04 3.22 3.12 2d7jA1 ARG 144 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 2d7jA1 SER 145 H 0.03 0.65 0.25 -0.55 8.46 8.84 2d7jA1 SER 145 HA -0.01 0.22 0.84 -0.75 4.49 4.79 2d7jA1 SER 145 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.06 2d7jA1 SER 145 HB3 0.04 0.05 -0.10 -0.04 3.93 3.87 2d7jA1 GLU 146 H -0.03 0.20 0.16 -0.55 8.60 8.39 2d7jA1 GLU 146 HA -0.02 0.12 0.27 -0.75 4.29 3.90 2d7jA1 GLU 146 HB2 -0.03 -0.03 0.17 -0.04 2.09 2.15 2d7jA1 GLU 146 HB3 -0.04 0.05 0.02 -0.04 1.99 1.98 2d7jA1 GLU 146 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 2d7jA1 GLU 146 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2d7jA1 THR 147 H -0.11 0.00 -0.15 -0.55 8.28 7.48 2d7jA1 THR 147 HA -0.07 0.30 0.83 -0.75 4.39 4.70 2d7jA1 THR 147 HB -0.12 0.02 0.13 -0.04 4.32 4.31 2d7jA1 THR 147 HG23 -0.10 0.01 -0.04 -0.04 1.22 1.06 2d7jA1 CYS 148 H -0.05 0.11 -0.37 -0.55 8.50 7.64 2d7jA1 CYS 148 HA 0.00 0.31 0.91 -0.75 4.58 5.04 2d7jA1 CYS 148 HB2 -0.02 0.05 -0.27 -0.04 2.97 2.68 2d7jA1 CYS 148 HB3 0.12 -0.10 -0.03 -0.04 2.97 2.91 2d7jA1 PRO 149 HA 0.03 0.07 0.42 -0.51 4.44 4.45 2d7jA1 PRO 149 HB2 0.03 0.02 -0.04 -0.04 2.28 2.25 2d7jA1 PRO 149 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 2d7jA1 PRO 149 HG2 0.03 0.06 -0.04 -0.04 2.03 2.04 2d7jA1 PRO 149 HG3 0.01 0.07 0.02 -0.04 2.03 2.10 2d7jA1 PRO 149 HD2 0.02 0.15 0.20 -0.04 3.68 4.01 2d7jA1 PRO 149 HD3 0.01 0.19 0.04 -0.04 3.65 3.84 2d7jA1 ILE 150 H 0.09 0.13 -0.40 -0.55 8.25 7.51 2d7jA1 ILE 150 HA 0.11 0.26 0.99 -0.75 4.18 4.79 2d7jA1 ILE 150 HB 0.12 0.04 0.12 -0.04 1.89 2.13 2d7jA1 ILE 150 HG12 0.07 0.04 -0.10 -0.04 1.49 1.47 2d7jA1 ILE 150 HG13 0.06 -0.07 -0.44 -0.04 1.21 0.71 2d7jA1 ILE 150 HG23 0.20 -0.01 -0.14 -0.04 0.93 0.93 2d7jA1 ILE 150 HD13 0.02 0.03 -0.32 -0.04 0.88 0.58 2d7jA1 GLU 151 H 0.12 0.66 0.11 -0.55 8.60 8.95 2d7jA1 GLU 151 HA 0.14 0.10 0.74 -0.75 4.29 4.51 2d7jA1 GLU 151 HB2 0.13 0.05 -0.41 -0.04 2.09 1.81 2d7jA1 GLU 151 HB3 0.27 -0.09 -0.07 -0.04 1.99 2.06 2d7jA1 GLU 151 HG2 0.13 0.13 -0.11 -0.04 2.34 2.45 2d7jA1 GLU 151 HG3 0.10 0.01 -0.38 -0.04 2.34 2.04 2d7jA1 ALA 152 H 0.14 0.39 0.19 -0.55 8.40 8.57 2d7jA1 ALA 152 HA -0.07 0.27 0.69 -0.75 4.34 4.47 2d7jA1 ALA 152 HB3 0.36 0.00 0.08 -0.04 1.41 1.81 2d7jA1 MET 153 H 0.14 0.64 0.45 -0.55 8.47 9.16 2d7jA1 MET 153 HA 0.18 0.13 1.00 -0.75 4.52 5.08 2d7jA1 MET 153 HB2 0.30 0.13 0.06 -0.04 2.15 2.59 2d7jA1 MET 153 HB3 0.24 -0.04 -0.18 -0.04 2.03 2.01 2d7jA1 MET 153 HG2 0.39 -0.10 -0.04 -0.04 2.63 2.84 2d7jA1 MET 153 HG3 0.41 0.03 -0.29 -0.04 2.56 2.67 2d7jA1 MET 153 HE3 -0.09 0.01 -0.16 -0.04 2.10 1.81 2d7jA1 LYS 154 H 0.09 0.60 0.40 -0.55 8.42 8.95 2d7jA1 LYS 154 HA -0.22 0.26 0.98 -0.75 4.32 4.59 2d7jA1 LYS 154 HB2 -0.11 -0.09 -0.11 -0.04 1.87 1.52 2d7jA1 LYS 154 HB3 -0.11 -0.05 -0.02 -0.04 1.79 1.57 2d7jA1 LYS 154 HG2 -0.50 0.36 0.07 -0.04 1.46 1.35 2d7jA1 LYS 154 HG3 -1.36 -0.08 0.02 -0.04 1.46 -0.01 2d7jA1 LYS 154 HD2 -0.01 -0.18 -0.05 -0.04 1.69 1.41 2d7jA1 LYS 154 HD3 -0.12 -0.03 -0.10 -0.04 1.68 1.39 2d7jA1 LYS 154 HE2 -0.34 -0.08 -0.06 -0.04 2.99 2.46 2d7jA1 LYS 154 HE3 -0.02 -0.09 -0.10 -0.04 2.99 2.74 2d7jA1 HIS 155 H -0.69 0.58 0.39 -0.55 8.41 8.15 2d7jA1 HIS 155 HA -1.52 0.13 0.75 -0.75 4.63 3.24 2d7jA1 HIS 155 HB2 -1.23 0.02 0.22 -0.04 3.26 2.24 2d7jA1 HIS 155 HB3 -0.63 0.10 0.28 -0.04 3.20 2.90 2d7jA1 HIS 155 HD2 -0.92 0.02 0.01 -0.04 6.97 6.03 2d7jA1 HIS 155 HE1 -0.11 0.02 0.02 -0.04 7.75 7.64 2d7jA1 GLU 156 H -0.52 0.83 0.47 -0.55 8.60 8.83 2d7jA1 GLU 156 HA -0.12 0.04 0.26 -0.75 4.29 3.72 2d7jA1 GLU 156 HB2 -0.13 0.03 0.11 -0.04 2.09 2.06 2d7jA1 GLU 156 HB3 -0.05 -0.03 0.05 -0.04 1.99 1.91 2d7jA1 GLU 156 HG2 -0.06 -0.04 -0.07 -0.04 2.34 2.13 2d7jA1 GLU 156 HG3 -0.13 -0.03 -0.25 -0.04 2.34 1.89 2d7jA1 GLU 157 H 0.49 -0.04 -0.23 -0.55 8.60 8.27 2d7jA1 GLU 157 HA -0.01 0.27 1.10 -0.75 4.29 4.90 2d7jA1 GLU 157 HB2 0.10 -0.02 -0.07 -0.04 2.09 2.06 2d7jA1 GLU 157 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 2d7jA1 GLU 157 HG2 0.06 -0.07 -0.16 -0.04 2.34 2.12 2d7jA1 GLU 157 HG3 0.06 -0.01 -0.04 -0.04 2.34 2.31 2d7jA1 LEU 158 H -0.21 0.06 -0.01 -0.55 8.37 7.67 2d7jA1 LEU 158 HA -0.14 0.26 0.74 -0.75 4.35 4.46 2d7jA1 LEU 158 HB2 -0.87 -0.11 0.03 -0.04 1.64 0.65 2d7jA1 LEU 158 HB3 -0.42 0.09 -0.01 -0.04 1.64 1.25 2d7jA1 LEU 158 HG -0.51 -0.11 -0.30 -0.04 1.64 0.67 2d7jA1 LEU 158 HD13 -0.58 -0.00 -0.03 -0.04 0.93 0.27 2d7jA1 LEU 158 HD23 0.00 0.06 -0.01 -0.04 0.89 0.90 2d7jA1 PRO 159 HA -0.21 0.13 0.51 -0.51 4.44 4.36 2d7jA1 PRO 159 HB2 0.21 -0.01 0.18 -0.04 2.28 2.62 2d7jA1 PRO 159 HB3 0.09 0.05 0.03 -0.04 2.02 2.15 2d7jA1 PRO 159 HG2 0.17 0.05 -0.17 -0.04 2.03 2.03 2d7jA1 PRO 159 HG3 0.10 0.14 -0.10 -0.04 2.03 2.13 2d7jA1 PRO 159 HD2 0.08 0.09 0.07 -0.04 3.68 3.87 2d7jA1 PRO 159 HD3 0.01 0.17 0.07 -0.04 3.65 3.86 2d7jA1 ILE 160 H -0.44 0.53 0.03 -0.55 8.25 7.82 2d7jA1 ILE 160 HA -0.03 0.19 1.00 -0.75 4.18 4.59 2d7jA1 ILE 160 HB -0.41 -0.07 0.11 -0.04 1.89 1.49 2d7jA1 ILE 160 HG12 -0.23 0.11 -0.13 -0.04 1.49 1.19 2d7jA1 ILE 160 HG13 -0.41 -0.10 -0.40 -0.04 1.21 0.25 2d7jA1 ILE 160 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.80 2d7jA1 ILE 160 HD13 -0.68 0.00 -0.05 -0.04 0.88 0.12 2d7jA1 TYR 161 H 0.14 0.72 0.43 -0.55 8.29 9.03 2d7jA1 TYR 161 HA 0.03 0.26 1.14 -0.75 4.56 5.24 2d7jA1 TYR 161 HB2 -0.10 0.03 0.21 -0.04 3.06 3.16 2d7jA1 TYR 161 HB3 -0.08 -0.04 0.07 -0.04 2.98 2.89 2d7jA1 TYR 161 HD2 0.03 0.12 -0.05 -0.04 7.15 7.21 2d7jA1 TYR 161 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 2d7jA1 GLY 162 H 0.18 0.62 0.44 -0.55 8.43 9.13 2d7jA1 GLY 162 HA2 0.06 0.19 0.96 -0.51 4.01 4.71 2d7jA1 GLY 162 HA3 0.39 -0.01 0.37 -0.51 4.01 4.25 2d7jA1 VAL 163 H -0.23 0.64 0.43 -0.55 8.24 8.53 2d7jA1 VAL 163 HA -0.47 0.25 1.02 -0.75 4.13 4.17 2d7jA1 VAL 163 HB -1.56 -0.09 0.11 -0.04 2.12 0.54 2d7jA1 VAL 163 HG13 -0.23 0.01 -0.09 -0.04 0.97 0.62 2d7jA1 VAL 163 HG23 -0.48 0.02 0.07 -0.04 0.95 0.52 2d7jA1 GLN 164 H -0.38 0.77 0.32 -0.55 8.47 8.63 2d7jA1 GLN 164 HA -0.11 -0.02 0.65 -0.75 4.36 4.12 2d7jA1 GLN 164 HB2 0.02 0.08 0.17 -0.04 2.15 2.37 2d7jA1 GLN 164 HB3 0.04 0.03 0.19 -0.04 2.02 2.24 2d7jA1 GLN 164 HG2 -0.04 -0.01 -0.01 -0.04 2.40 2.30 2d7jA1 GLN 164 HG3 -0.15 -0.03 -0.13 -0.04 2.39 2.04 2d7jA1 GLN 164 HE21 -0.05 0.26 0.25 -0.04 6.97 7.40 2d7jA1 GLN 164 HE22 -0.25 0.39 0.31 -0.04 7.69 8.11 2d7jA1 PHE 165 H -0.63 0.08 -0.04 -0.55 8.34 7.19 2d7jA1 PHE 165 HA -0.03 0.15 0.80 -0.75 4.62 4.79 2d7jA1 PHE 165 HB2 0.10 0.01 -0.00 -0.04 3.15 3.22 2d7jA1 PHE 165 HB3 0.01 0.02 -0.09 -0.04 3.06 2.96 2d7jA1 PHE 165 HD2 0.05 -0.03 -0.21 -0.04 7.28 7.04 2d7jA1 PHE 165 HE2 0.13 0.04 -0.12 -0.04 7.38 7.38 2d7jA1 PHE 165 HZ 0.43 0.07 -0.10 -0.04 7.32 7.67 2d7jA1 HIS 166 H 0.50 0.60 0.27 -0.55 8.41 9.23 2d7jA1 HIS 166 HA 0.09 0.18 0.86 -0.75 4.63 5.01 2d7jA1 HIS 166 HB2 0.28 0.09 0.25 -0.04 3.26 3.85 2d7jA1 HIS 166 HB3 0.05 -0.13 0.06 -0.04 3.20 3.14 2d7jA1 HIS 166 HD2 0.41 0.08 0.01 -0.04 6.97 7.42 2d7jA1 HIS 166 HE1 0.26 -0.13 -0.02 -0.04 7.75 7.82 2d7jA1 PRO 167 HA 0.25 0.09 0.45 -0.51 4.44 4.72 2d7jA1 PRO 167 HB2 0.11 0.20 -0.02 -0.04 2.28 2.53 2d7jA1 PRO 167 HB3 0.29 0.06 0.04 -0.04 2.02 2.36 2d7jA1 PRO 167 HG2 0.01 0.01 -0.04 -0.04 2.03 1.97 2d7jA1 PRO 167 HG3 -0.06 0.10 -0.04 -0.04 2.03 1.98 2d7jA1 PRO 167 HD2 -0.03 0.04 0.23 -0.04 3.68 3.87 2d7jA1 PRO 167 HD3 -0.19 0.23 -0.07 -0.04 3.65 3.58 2d7jA1 GLU 168 H 0.11 0.02 -0.35 -0.55 8.60 7.85 2d7jA1 GLU 168 HA 0.03 0.20 0.44 -0.75 4.29 4.20 2d7jA1 GLU 168 HB2 0.07 0.03 -0.45 -0.04 2.09 1.69 2d7jA1 GLU 168 HB3 0.08 0.02 -0.06 -0.04 1.99 2.00 2d7jA1 GLU 168 HG2 0.02 0.02 -0.35 -0.04 2.34 2.00 2d7jA1 GLU 168 HG3 0.15 0.09 -0.11 -0.04 2.34 2.43 2d7jA1 VAL 169 H 0.01 0.30 -0.35 -0.55 8.24 7.65 2d7jA1 VAL 169 HA -0.31 0.10 0.79 -0.75 4.13 3.96 2d7jA1 VAL 169 HB -0.13 0.11 0.19 -0.04 2.12 2.25 2d7jA1 VAL 169 HG13 -0.97 -0.05 -0.05 -0.04 0.97 -0.15 2d7jA1 VAL 169 HG23 -0.94 -0.01 -0.04 -0.04 0.95 -0.08 2d7jA1 ALA 170 H -0.30 0.16 0.13 -0.55 8.40 7.85 2d7jA1 ALA 170 HA -0.09 0.12 0.17 -0.75 4.34 3.79 2d7jA1 ALA 170 HB3 -0.19 0.01 0.04 -0.04 1.41 1.23 2d7jA1 HIS 171 H -0.46 -0.03 -0.28 -0.55 8.41 7.09 2d7jA1 HIS 171 HA -0.11 0.10 0.49 -0.75 4.63 4.36 2d7jA1 HIS 171 HB2 -0.44 -0.08 -0.05 -0.04 3.26 2.66 2d7jA1 HIS 171 HB3 -0.06 0.01 -0.10 -0.04 3.20 3.01 2d7jA1 HIS 171 HD2 -0.19 0.06 -0.05 -0.04 6.97 6.75 2d7jA1 HIS 171 HE1 -0.50 0.02 -0.03 -0.04 7.75 7.19 2d7jA1 THR 172 H 0.06 0.40 -0.23 -0.55 8.28 7.95 2d7jA1 THR 172 HA 0.12 0.02 0.63 -0.75 4.39 4.41 2d7jA1 THR 172 HB 0.11 0.20 0.20 -0.04 4.32 4.79 2d7jA1 THR 172 HG23 0.10 -0.01 -0.18 -0.04 1.22 1.09 2d7jA1 GLU 173 H 0.02 0.69 0.40 -0.55 8.60 9.17 2d7jA1 GLU 173 HA 0.02 0.06 0.55 -0.75 4.29 4.17 2d7jA1 GLU 173 HB2 -0.02 -0.09 0.24 -0.04 2.09 2.18 2d7jA1 GLU 173 HB3 0.00 0.02 0.11 -0.04 1.99 2.07 2d7jA1 GLU 173 HG2 0.01 0.02 0.11 -0.04 2.34 2.44 2d7jA1 GLU 173 HG3 0.02 0.15 0.19 -0.04 2.34 2.66 2d7jA1 LYS 174 H 0.02 0.15 0.21 -0.55 8.42 8.25 2d7jA1 LYS 174 HA 0.04 -0.03 0.34 -0.75 4.32 3.92 2d7jA1 LYS 174 HB2 0.06 0.20 -0.09 -0.04 1.87 1.99 2d7jA1 LYS 174 HB3 0.07 -0.01 0.15 -0.04 1.79 1.96 2d7jA1 LYS 174 HG2 0.02 -0.07 -0.14 -0.04 1.46 1.23 2d7jA1 LYS 174 HG3 0.04 0.08 -0.02 -0.04 1.46 1.51 2d7jA1 LYS 174 HD2 0.03 0.07 0.03 -0.04 1.69 1.78 2d7jA1 LYS 174 HD3 0.03 -0.07 0.09 -0.04 1.68 1.69 2d7jA1 LYS 174 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 2d7jA1 LYS 174 HE3 0.02 0.04 0.03 -0.04 2.99 3.04 2d7jA1 GLY 175 H 0.05 0.48 -0.45 -0.55 8.43 7.97 2d7jA1 GLY 175 HA2 0.15 -0.03 0.30 -0.51 4.01 3.92 2d7jA1 GLY 175 HA3 0.09 0.24 0.30 -0.51 4.01 4.14 2d7jA1 GLU 176 H 0.04 0.10 -0.12 -0.55 8.60 8.07 2d7jA1 GLU 176 HA 0.05 0.08 0.39 -0.75 4.29 4.05 2d7jA1 GLU 176 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2d7jA1 GLU 176 HB3 0.04 -0.04 0.07 -0.04 1.99 2.01 2d7jA1 GLU 176 HG2 0.08 0.02 -0.19 -0.04 2.34 2.21 2d7jA1 GLU 176 HG3 0.09 0.02 0.02 -0.04 2.34 2.43 2d7jA1 GLU 177 H 0.05 0.05 -0.37 -0.55 8.60 7.78 2d7jA1 GLU 177 HA 0.04 0.06 0.34 -0.75 4.29 3.98 2d7jA1 GLU 177 HB2 0.04 -0.06 0.04 -0.04 2.09 2.07 2d7jA1 GLU 177 HB3 0.06 0.09 0.05 -0.04 1.99 2.15 2d7jA1 GLU 177 HG2 0.06 0.07 -0.14 -0.04 2.34 2.28 2d7jA1 GLU 177 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.26 2d7jA1 ILE 178 H 0.09 0.44 -0.16 -0.55 8.25 8.07 2d7jA1 ILE 178 HA 0.02 0.35 0.61 -0.75 4.18 4.41 2d7jA1 ILE 178 HB 0.13 0.06 0.14 -0.04 1.89 2.18 2d7jA1 ILE 178 HG12 0.25 0.10 0.01 -0.04 1.49 1.81 2d7jA1 ILE 178 HG13 0.18 0.13 0.05 -0.04 1.21 1.53 2d7jA1 ILE 178 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.68 2d7jA1 ILE 178 HD13 0.43 -0.05 -0.13 -0.04 0.88 1.08 2d7jA1 LEU 179 H 0.05 0.46 -0.15 -0.55 8.37 8.19 2d7jA1 LEU 179 HA 0.06 -0.02 0.48 -0.75 4.35 4.11 2d7jA1 LEU 179 HB2 0.05 0.12 0.08 -0.04 1.64 1.84 2d7jA1 LEU 179 HB3 0.05 -0.00 -0.07 -0.04 1.64 1.58 2d7jA1 LEU 179 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 2d7jA1 LEU 179 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.73 2d7jA1 LEU 179 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.76 2d7jA1 ARG 180 H 0.04 0.59 -0.12 -0.55 8.46 8.42 2d7jA1 ARG 180 HA 0.01 0.03 0.39 -0.75 4.34 4.01 2d7jA1 ARG 180 HB2 0.02 0.02 0.07 -0.04 1.90 1.97 2d7jA1 ARG 180 HB3 0.02 0.11 0.12 -0.04 1.80 2.01 2d7jA1 ARG 180 HG2 -0.01 -0.00 -0.15 -0.04 1.67 1.47 2d7jA1 ARG 180 HG3 -0.01 0.02 0.02 -0.04 1.67 1.65 2d7jA1 ARG 180 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 2d7jA1 ARG 180 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 2d7jA1 ASN 181 H 0.01 0.56 -0.22 -0.55 8.53 8.33 2d7jA1 ASN 181 HA -0.04 0.00 0.35 -0.75 4.76 4.32 2d7jA1 ASN 181 HB2 -0.04 0.14 0.26 -0.04 2.88 3.20 2d7jA1 ASN 181 HB3 -0.07 0.01 -0.02 -0.04 2.79 2.67 2d7jA1 ASN 181 HD21 0.04 0.21 -0.13 -0.04 7.03 7.11 2d7jA1 ASN 181 HD22 0.01 0.28 -0.19 -0.04 7.74 7.80 2d7jA1 PHE 182 H 0.06 0.50 -0.21 -0.55 8.34 8.14 2d7jA1 PHE 182 HA -0.23 -0.01 0.40 -0.75 4.62 4.03 2d7jA1 PHE 182 HB2 -0.23 -0.06 0.08 -0.04 3.15 2.90 2d7jA1 PHE 182 HB3 -0.12 0.11 0.15 -0.04 3.06 3.16 2d7jA1 PHE 182 HD2 -0.23 -0.00 -0.12 -0.04 7.28 6.89 2d7jA1 PHE 182 HE2 -0.03 0.00 -0.27 -0.04 7.38 7.04 2d7jA1 PHE 182 HZ -0.05 0.12 -0.40 -0.04 7.32 6.95 2d7jA1 ALA 183 H 0.01 0.59 -0.15 -0.55 8.40 8.30 2d7jA1 ALA 183 HA -0.25 0.00 0.27 -0.75 4.34 3.60 2d7jA1 ALA 183 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 2d7jA1 LYS 184 H -0.09 0.59 -0.17 -0.55 8.42 8.18 2d7jA1 LYS 184 HA -0.08 -0.00 0.47 -0.75 4.32 3.95 2d7jA1 LYS 184 HB2 -0.07 0.13 0.11 -0.04 1.87 2.00 2d7jA1 LYS 184 HB3 -0.06 -0.07 -0.01 -0.04 1.79 1.61 2d7jA1 LYS 184 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.35 2d7jA1 LYS 184 HG3 -0.04 0.17 -0.01 -0.04 1.46 1.54 2d7jA1 LYS 184 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.56 2d7jA1 LYS 184 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 2d7jA1 LYS 184 HE2 -0.02 0.02 -0.11 -0.04 2.99 2.84 2d7jA1 LYS 184 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2d7jA1 LEU 185 H -0.20 0.39 -0.29 -0.55 8.37 7.72 2d7jA1 LEU 185 HA -0.10 -0.01 0.59 -0.75 4.35 4.07 2d7jA1 LEU 185 HB2 -0.22 0.07 0.19 -0.04 1.64 1.64 2d7jA1 LEU 185 HB3 -0.37 0.10 0.13 -0.04 1.64 1.45 2d7jA1 LEU 185 HG -0.05 0.04 0.04 -0.04 1.64 1.63 2d7jA1 LEU 185 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.84 2d7jA1 LEU 185 HD23 -0.05 -0.04 -0.01 -0.04 0.89 0.75 2d7jA1 CYS 186 H -0.33 0.27 -0.16 -0.55 8.50 7.73 2d7jA1 CYS 186 HA -0.15 0.14 0.63 -0.75 4.58 4.44 2d7jA1 CYS 186 HB2 -0.21 0.04 0.05 -0.04 2.97 2.81 2d7jA1 CYS 186 HB3 -0.14 0.11 -0.10 -0.04 2.97 2.80 2d7jA1 GLY 187 H -0.11 0.29 -0.10 -0.55 8.43 7.96 2d7jA1 GLY 187 HA2 -0.05 0.05 0.66 -0.51 4.01 4.16 2d7jA1 GLY 187 HA3 -0.06 -0.08 0.29 -0.51 4.01 3.65 2d7jA1 GLU 188 H -0.07 0.38 -0.19 -0.55 8.60 8.17 2d7jA1 GLU 188 HA -0.03 0.08 0.82 -0.75 4.29 4.41 2d7jA1 GLU 188 HB2 -0.04 -0.02 -0.01 -0.04 2.09 1.99 2d7jA1 GLU 188 HB3 -0.04 0.04 0.06 -0.04 1.99 2.00 2d7jA1 GLU 188 HG2 -0.02 -0.05 -0.03 -0.04 2.34 2.20 2d7jA1 GLU 188 HG3 -0.02 -0.13 0.09 -0.04 2.34 2.24 2d7jA1 LEU 189 H -0.02 0.06 0.03 -0.55 8.37 7.90 2d7jA1 LEU 189 HA -0.01 0.22 0.35 -0.75 4.35 4.15