============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 1 0.840 3.629 1.917 -3.663 -99.200 -91.000 HIS 12 0.900 12.197 -9.206 -33.468 -99.200 -91.000 PHE 25 1.000 12.364 0.834 -5.428 -99.200 -91.000 PHE 28 1.000 13.812 -4.548 -10.386 -99.200 -91.000 PHE 30 1.000 12.021 -10.219 -14.441 -99.200 -91.000 HIS 31 0.900 15.451 -14.631 -9.243 -99.200 -91.000 HIS 45 0.900 12.443 -21.647 -17.409 -99.200 -91.000 TRP 46 1.040 13.363 -14.912 -18.094 -99.200 -91.000 TRP6 46 1.020 11.057 -14.469 -18.314 -99.200 -91.000 TRP 58 1.040 15.947 0.727 -10.062 -99.200 -91.000 TRP6 58 1.020 17.946 0.330 -8.874 -99.200 -91.000 PHE 60 1.000 17.165 -8.778 -16.969 -99.200 -91.000 TYR 74 0.840 0.480 -15.448 -15.579 -99.200 -91.000 PHE 75 1.000 8.324 -10.993 -12.772 -99.200 -91.000 TRP 76 1.040 8.374 -13.846 -6.596 -99.200 -91.000 TRP6 76 1.020 10.063 -13.742 -4.952 -99.200 -91.000 PHE 78 1.000 12.849 -9.420 -1.688 -99.200 -91.000 TYR 86 0.840 9.023 -0.499 0.345 -99.200 -91.000 TRP 93 1.040 2.924 -7.050 -14.146 -99.200 -91.000 TRP6 93 1.020 3.976 -8.310 -12.451 -99.200 -91.000 PHE 98 1.000 6.575 -6.507 -30.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rqeA12 TYR 1 H 0.18 0.00 0.13 -0.55 8.29 8.05 2rqeA12 TYR 1 HA 0.01 -0.06 0.16 -0.75 4.56 3.93 2rqeA12 TYR 1 HB2 -0.01 0.02 0.02 -0.04 3.06 3.04 2rqeA12 TYR 1 HB3 -0.07 -0.03 -0.10 -0.04 2.98 2.74 2rqeA12 TYR 1 HD2 -0.12 -0.07 -0.10 -0.04 7.15 6.82 2rqeA12 TYR 1 HE2 -0.02 -0.03 -0.20 -0.04 6.85 6.56 2rqeA12 GLU 2 H -0.49 0.20 -0.06 -0.55 8.60 7.69 2rqeA12 GLU 2 HA 0.18 0.12 0.80 -0.75 4.29 4.63 2rqeA12 GLU 2 HB2 -0.08 -0.04 0.16 -0.04 2.09 2.10 2rqeA12 GLU 2 HB3 0.01 0.23 0.25 -0.04 1.99 2.43 2rqeA12 GLU 2 HG2 0.03 0.04 0.04 -0.04 2.34 2.40 2rqeA12 GLU 2 HG3 0.03 0.05 -0.64 -0.04 2.34 1.74 2rqeA12 ALA 3 H 0.12 0.09 -0.14 -0.55 8.40 7.91 2rqeA12 ALA 3 HA 0.21 -0.01 0.29 -0.75 4.34 4.07 2rqeA12 ALA 3 HB3 0.04 -0.01 -0.21 -0.04 1.41 1.20 2rqeA12 PRO 4 HA 0.18 0.08 0.39 -0.51 4.44 4.58 2rqeA12 PRO 4 HB2 0.12 0.14 0.05 -0.04 2.28 2.55 2rqeA12 PRO 4 HB3 0.23 -0.01 0.11 -0.04 2.02 2.30 2rqeA12 PRO 4 HG2 0.06 0.02 -0.02 -0.04 2.03 2.05 2rqeA12 PRO 4 HG3 0.37 0.06 0.08 -0.04 2.03 2.50 2rqeA12 PRO 4 HD2 0.15 0.04 0.12 -0.04 3.68 3.96 2rqeA12 PRO 4 HD3 0.43 0.07 0.11 -0.04 3.65 4.23 2rqeA12 PRO 5 HA 0.17 0.05 0.48 -0.51 4.44 4.63 2rqeA12 PRO 5 HB2 0.13 0.07 -0.04 -0.04 2.28 2.40 2rqeA12 PRO 5 HB3 0.15 0.04 0.12 -0.04 2.02 2.29 2rqeA12 PRO 5 HG2 0.08 0.01 0.11 -0.04 2.03 2.18 2rqeA12 PRO 5 HG3 0.09 0.05 0.09 -0.04 2.03 2.21 2rqeA12 PRO 5 HD2 0.12 0.05 0.22 -0.04 3.68 4.04 2rqeA12 PRO 5 HD3 0.10 0.14 0.19 -0.04 3.65 4.04 2rqeA12 ALA 6 H -0.03 0.11 0.18 -0.55 8.40 8.12 2rqeA12 ALA 6 HA -0.09 0.12 0.62 -0.75 4.34 4.24 2rqeA12 ALA 6 HB3 -0.38 -0.01 -0.05 -0.04 1.41 0.93 2rqeA12 THR 7 H -0.04 0.72 0.29 -0.55 8.28 8.70 2rqeA12 THR 7 HA -0.01 0.15 0.70 -0.75 4.39 4.47 2rqeA12 THR 7 HB 0.00 -0.03 0.23 -0.04 4.32 4.49 2rqeA12 THR 7 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2rqeA12 LEU 8 H -0.12 0.36 -0.10 -0.55 8.37 7.96 2rqeA12 LEU 8 HA -0.03 0.04 0.72 -0.75 4.35 4.32 2rqeA12 LEU 8 HB2 -0.02 0.01 0.09 -0.04 1.64 1.69 2rqeA12 LEU 8 HB3 -0.03 0.03 -0.03 -0.04 1.64 1.57 2rqeA12 LEU 8 HG -0.14 -0.08 -0.22 -0.04 1.64 1.15 2rqeA12 LEU 8 HD13 -0.80 0.01 -0.05 -0.04 0.93 0.04 2rqeA12 LEU 8 HD23 0.09 -0.01 -0.14 -0.04 0.89 0.79 2rqeA12 GLU 9 H -0.05 0.49 0.34 -0.55 8.60 8.84 2rqeA12 GLU 9 HA 0.00 0.07 0.38 -0.75 4.29 3.99 2rqeA12 GLU 9 HB2 -0.08 -0.06 0.00 -0.04 2.09 1.91 2rqeA12 GLU 9 HB3 -0.04 -0.12 -0.08 -0.04 1.99 1.71 2rqeA12 GLU 9 HG2 -0.02 0.11 -0.09 -0.04 2.34 2.30 2rqeA12 GLU 9 HG3 -0.04 -0.04 -0.06 -0.04 2.34 2.15 2rqeA12 ALA 10 H -0.07 0.08 -0.29 -0.55 8.40 7.59 2rqeA12 ALA 10 HA -0.10 0.16 0.79 -0.75 4.34 4.44 2rqeA12 ALA 10 HB3 0.01 -0.04 0.09 -0.04 1.41 1.43 2rqeA12 ILE 11 H -0.18 -0.02 -0.02 -0.55 8.25 7.48 2rqeA12 ILE 11 HA -0.28 0.10 0.40 -0.75 4.18 3.64 2rqeA12 ILE 11 HB -0.15 0.39 -0.38 -0.04 1.89 1.70 2rqeA12 ILE 11 HG12 -0.18 -0.17 -0.07 -0.04 1.49 1.03 2rqeA12 ILE 11 HG13 -0.20 -0.05 -0.52 -0.04 1.21 0.40 2rqeA12 ILE 11 HG23 -0.13 0.03 -0.15 -0.04 0.93 0.64 2rqeA12 ILE 11 HD13 -0.14 0.01 -0.30 -0.04 0.88 0.41 2rqeA12 HIS 12 H -0.06 -0.03 0.14 -0.55 8.41 7.91 2rqeA12 HIS 12 HA -0.17 0.13 0.43 -0.75 4.63 4.27 2rqeA12 HIS 12 HB2 -0.09 -0.11 0.16 -0.04 3.26 3.18 2rqeA12 HIS 12 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.13 2rqeA12 HIS 12 HD2 -0.04 0.04 0.09 -0.04 6.97 7.01 2rqeA12 HIS 12 HE1 0.03 0.01 0.02 -0.04 7.75 7.76 2rqeA12 PRO 13 HA -0.03 0.07 0.52 -0.51 4.44 4.50 2rqeA12 PRO 13 HB2 -0.03 0.01 0.16 -0.04 2.28 2.38 2rqeA12 PRO 13 HB3 -0.05 0.07 0.09 -0.04 2.02 2.09 2rqeA12 PRO 13 HG2 -0.08 0.02 -0.02 -0.04 2.03 1.91 2rqeA12 PRO 13 HG3 -0.15 0.04 0.06 -0.04 2.03 1.94 2rqeA12 PRO 13 HD2 -0.43 0.03 0.20 -0.04 3.68 3.44 2rqeA12 PRO 13 HD3 -0.35 0.17 0.21 -0.04 3.65 3.64 2rqeA12 LYS 14 H 0.02 0.15 -1.33 -0.55 8.42 6.71 2rqeA12 LYS 14 HA 0.01 0.20 0.65 -0.75 4.32 4.43 2rqeA12 LYS 14 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 2rqeA12 LYS 14 HB3 0.03 0.01 -0.17 -0.04 1.79 1.61 2rqeA12 LYS 14 HG2 0.07 -0.10 -0.15 -0.04 1.46 1.24 2rqeA12 LYS 14 HG3 -0.01 0.02 -0.16 -0.04 1.46 1.26 2rqeA12 LYS 14 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2rqeA12 LYS 14 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2rqeA12 LYS 14 HE2 0.09 0.04 -0.05 -0.04 2.99 3.02 2rqeA12 LYS 14 HE3 0.20 -0.06 -0.04 -0.04 2.99 3.05 2rqeA12 GLY 15 H -0.02 0.64 -0.05 -0.55 8.43 8.45 2rqeA12 GLY 15 HA2 -0.06 -0.52 0.08 -0.51 4.01 3.00 2rqeA12 GLY 15 HA3 -0.11 0.36 0.54 -0.51 4.01 4.29 2rqeA12 LEU 16 H -0.27 0.12 0.14 -0.55 8.37 7.81 2rqeA12 LEU 16 HA -0.20 0.08 0.65 -0.75 4.35 4.13 2rqeA12 LEU 16 HB2 -0.18 0.15 -0.25 -0.04 1.64 1.32 2rqeA12 LEU 16 HB3 -0.52 -0.09 -0.14 -0.04 1.64 0.86 2rqeA12 LEU 16 HG -0.30 0.02 -0.21 -0.04 1.64 1.11 2rqeA12 LEU 16 HD13 -0.13 0.04 -0.05 -0.04 0.93 0.75 2rqeA12 LEU 16 HD23 -0.29 -0.01 -0.16 -0.04 0.89 0.40 2rqeA12 ARG 17 H -0.21 0.19 0.03 -0.55 8.46 7.91 2rqeA12 ARG 17 HA -0.31 0.32 1.03 -0.75 4.34 4.63 2rqeA12 ARG 17 HB2 -0.18 0.01 -0.14 -0.04 1.90 1.55 2rqeA12 ARG 17 HB3 -0.13 -0.11 0.01 -0.04 1.80 1.53 2rqeA12 ARG 17 HG2 -0.07 -0.06 -0.19 -0.04 1.67 1.31 2rqeA12 ARG 17 HG3 -0.12 0.35 0.10 -0.04 1.67 1.95 2rqeA12 ARG 17 HD2 -0.09 0.05 -0.09 -0.04 3.22 3.04 2rqeA12 ARG 17 HD3 -0.10 -0.07 -0.10 -0.04 3.22 2.92 2rqeA12 VAL 18 H -0.09 0.52 0.10 -0.55 8.24 8.22 2rqeA12 VAL 18 HA 0.01 0.23 0.81 -0.75 4.13 4.42 2rqeA12 VAL 18 HB 0.18 -0.05 -0.08 -0.04 2.12 2.13 2rqeA12 VAL 18 HG13 0.31 0.02 -0.33 -0.04 0.97 0.93 2rqeA12 VAL 18 HG23 -0.04 0.06 -0.25 -0.04 0.95 0.68 2rqeA12 SER 19 H 0.03 0.51 0.16 -0.55 8.46 8.61 2rqeA12 SER 19 HA 0.13 0.43 1.13 -0.75 4.49 5.42 2rqeA12 SER 19 HB2 0.05 -0.10 -0.03 -0.04 3.95 3.82 2rqeA12 SER 19 HB3 0.02 0.04 0.02 -0.04 3.93 3.97 2rqeA12 VAL 20 H 0.04 0.47 0.18 -0.55 8.24 8.38 2rqeA12 VAL 20 HA -0.02 0.22 0.83 -0.75 4.13 4.40 2rqeA12 VAL 20 HB -0.20 0.14 -0.06 -0.04 2.12 1.96 2rqeA12 VAL 20 HG13 -0.15 0.04 -0.36 -0.04 0.97 0.46 2rqeA12 VAL 20 HG23 -0.75 -0.01 -0.13 -0.04 0.95 0.02 2rqeA12 PRO 21 HA 0.09 0.04 0.45 -0.51 4.44 4.51 2rqeA12 PRO 21 HB2 0.10 0.02 -0.04 -0.04 2.28 2.32 2rqeA12 PRO 21 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 2rqeA12 PRO 21 HG2 0.12 -0.04 0.12 -0.04 2.03 2.19 2rqeA12 PRO 21 HG3 0.07 0.10 0.08 -0.04 2.03 2.24 2rqeA12 PRO 21 HD2 0.01 0.17 0.15 -0.04 3.68 3.96 2rqeA12 PRO 21 HD3 0.03 0.17 0.17 -0.04 3.65 3.98 2rqeA12 ASP 22 H 0.14 0.22 0.27 -0.55 8.40 8.48 2rqeA12 ASP 22 HA 0.87 0.04 0.65 -0.75 4.63 5.44 2rqeA12 ASP 22 HB2 -0.24 -0.12 0.17 -0.04 2.71 2.47 2rqeA12 ASP 22 HB3 -0.02 0.38 0.43 -0.04 2.70 3.44 2rqeA12 GLU 23 H 0.29 0.31 0.16 -0.55 8.60 8.81 2rqeA12 GLU 23 HA -0.02 0.20 0.59 -0.75 4.29 4.30 2rqeA12 GLU 23 HB2 -0.06 0.04 0.10 -0.04 2.09 2.12 2rqeA12 GLU 23 HB3 -0.28 0.00 0.17 -0.04 1.99 1.84 2rqeA12 GLU 23 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.29 2rqeA12 GLU 23 HG3 -0.04 0.01 -0.01 -0.04 2.34 2.26 2rqeA12 GLY 24 H 0.10 0.09 -0.77 -0.55 8.43 7.30 2rqeA12 GLY 24 HA2 0.04 0.09 0.27 -0.51 4.01 3.90 2rqeA12 GLY 24 HA3 -0.07 0.21 0.85 -0.51 4.01 4.49 2rqeA12 PHE 25 H 0.35 -0.12 -0.03 -0.55 8.34 7.99 2rqeA12 PHE 25 HA 0.13 0.02 0.38 -0.75 4.62 4.40 2rqeA12 PHE 25 HB2 0.41 -0.01 0.01 -0.04 3.15 3.52 2rqeA12 PHE 25 HB3 -0.31 -0.05 0.03 -0.04 3.06 2.68 2rqeA12 PHE 25 HD2 0.10 -0.14 -0.06 -0.04 7.28 7.13 2rqeA12 PHE 25 HE2 0.01 0.09 -0.01 -0.04 7.38 7.43 2rqeA12 PHE 25 HZ -0.08 0.02 -0.01 -0.04 7.32 7.21 2rqeA12 SER 26 H 0.28 0.31 0.33 -0.55 8.46 8.83 2rqeA12 SER 26 HA 0.47 0.20 0.87 -0.75 4.49 5.27 2rqeA12 SER 26 HB2 0.19 -0.04 0.01 -0.04 3.95 4.07 2rqeA12 SER 26 HB3 0.17 0.05 0.13 -0.04 3.93 4.23 2rqeA12 LEU 27 H -0.06 -0.11 0.23 -0.55 8.37 7.88 2rqeA12 LEU 27 HA 0.03 0.21 0.64 -0.75 4.35 4.47 2rqeA12 LEU 27 HB2 0.08 0.17 0.05 -0.04 1.64 1.90 2rqeA12 LEU 27 HB3 0.06 -0.12 -0.13 -0.04 1.64 1.41 2rqeA12 LEU 27 HG 0.05 0.01 -0.16 -0.04 1.64 1.50 2rqeA12 LEU 27 HD13 0.04 -0.05 -0.57 -0.04 0.93 0.31 2rqeA12 LEU 27 HD23 0.00 0.02 -0.13 -0.04 0.89 0.73 2rqeA12 PHE 28 H -0.07 0.76 0.33 -0.55 8.34 8.81 2rqeA12 PHE 28 HA -0.43 0.32 1.06 -0.75 4.62 4.82 2rqeA12 PHE 28 HB2 -1.31 -0.08 -0.13 -0.04 3.15 1.59 2rqeA12 PHE 28 HB3 -0.22 -0.04 0.05 -0.04 3.06 2.81 2rqeA12 PHE 28 HD2 -0.23 0.06 0.01 -0.04 7.28 7.08 2rqeA12 PHE 28 HE2 -0.10 0.00 -0.14 -0.04 7.38 7.10 2rqeA12 PHE 28 HZ -0.13 -0.05 -0.14 -0.04 7.32 6.96 2rqeA12 ALA 29 H -0.84 0.47 0.36 -0.55 8.40 7.84 2rqeA12 ALA 29 HA -0.36 0.14 1.00 -0.75 4.34 4.37 2rqeA12 ALA 29 HB3 -0.15 0.01 0.00 -0.04 1.41 1.23 2rqeA12 PHE 30 H -0.22 0.79 0.34 -0.55 8.34 8.70 2rqeA12 PHE 30 HA -0.23 0.17 0.94 -0.75 4.62 4.74 2rqeA12 PHE 30 HB2 -0.55 0.02 -0.23 -0.04 3.15 2.36 2rqeA12 PHE 30 HB3 -0.58 -0.05 -0.03 -0.04 3.06 2.36 2rqeA12 PHE 30 HD2 -0.10 0.03 -0.40 -0.04 7.28 6.78 2rqeA12 PHE 30 HE2 -0.22 -0.05 -0.17 -0.04 7.38 6.90 2rqeA12 PHE 30 HZ -0.87 0.03 -0.19 -0.04 7.32 6.25 2rqeA12 HIS 31 H -0.09 0.31 0.03 -0.55 8.41 8.12 2rqeA12 HIS 31 HA 0.18 0.16 0.43 -0.75 4.63 4.65 2rqeA12 HIS 31 HB2 -0.60 -0.02 -0.07 -0.04 3.26 2.53 2rqeA12 HIS 31 HB3 -0.26 -0.03 0.11 -0.04 3.20 2.99 2rqeA12 HIS 31 HD2 -0.04 -0.05 0.02 -0.04 6.97 6.85 2rqeA12 HIS 31 HE1 -0.12 -0.03 -0.03 -0.04 7.75 7.53 2rqeA12 GLY 32 H 0.50 0.16 0.06 -0.55 8.43 8.61 2rqeA12 GLY 32 HA2 0.35 0.21 0.83 -0.51 4.01 4.89 2rqeA12 GLY 32 HA3 -0.24 0.04 0.30 -0.51 4.01 3.59 2rqeA12 LYS 33 H 0.23 0.27 0.15 -0.55 8.42 8.52 2rqeA12 LYS 33 HA -0.76 0.12 0.86 -0.75 4.32 3.79 2rqeA12 LYS 33 HB2 0.05 0.24 0.03 -0.04 1.87 2.14 2rqeA12 LYS 33 HB3 -0.19 0.03 0.17 -0.04 1.79 1.75 2rqeA12 LYS 33 HG2 0.04 0.10 -0.13 -0.04 1.46 1.42 2rqeA12 LYS 33 HG3 0.08 -0.30 -0.67 -0.04 1.46 0.53 2rqeA12 LYS 33 HD2 0.16 -0.02 -0.16 -0.04 1.69 1.62 2rqeA12 LYS 33 HD3 0.19 0.15 -0.18 -0.04 1.68 1.81 2rqeA12 LYS 33 HE2 0.10 0.02 -0.47 -0.04 2.99 2.61 2rqeA12 LYS 33 HE3 0.05 0.01 -0.15 -0.04 2.99 2.86 2rqeA12 LEU 34 H -0.24 0.25 0.18 -0.55 8.37 8.02 2rqeA12 LEU 34 HA 0.11 0.21 1.07 -0.75 4.35 4.99 2rqeA12 LEU 34 HB2 -0.13 -0.07 -0.08 -0.04 1.64 1.32 2rqeA12 LEU 34 HB3 -0.04 0.07 -0.00 -0.04 1.64 1.62 2rqeA12 LEU 34 HG 0.16 -0.03 -0.09 -0.04 1.64 1.64 2rqeA12 LEU 34 HD13 0.08 0.00 0.07 -0.04 0.93 1.04 2rqeA12 LEU 34 HD23 0.31 0.07 0.01 -0.04 0.89 1.23 2rqeA12 ASN 35 H 0.10 0.55 0.26 -0.55 8.53 8.89 2rqeA12 ASN 35 HA 0.31 0.00 0.30 -0.75 4.76 4.61 2rqeA12 ASN 35 HB2 0.05 0.11 -0.19 -0.04 2.88 2.81 2rqeA12 ASN 35 HB3 0.09 0.02 0.24 -0.04 2.79 3.10 2rqeA12 ASN 35 HD21 0.08 -0.02 0.12 -0.04 7.03 7.18 2rqeA12 ASN 35 HD22 0.13 0.04 0.10 -0.04 7.74 7.97 2rqeA12 GLU 36 H 0.32 0.00 -0.72 -0.55 8.60 7.66 2rqeA12 GLU 36 HA 0.09 0.11 0.60 -0.75 4.29 4.33 2rqeA12 GLU 36 HB2 0.04 0.15 -0.19 -0.04 2.09 2.06 2rqeA12 GLU 36 HB3 0.06 -0.15 -0.08 -0.04 1.99 1.78 2rqeA12 GLU 36 HG2 0.05 -0.04 -0.08 -0.04 2.34 2.22 2rqeA12 GLU 36 HG3 0.06 0.08 0.02 -0.04 2.34 2.45 2rqeA12 GLU 37 H 0.03 0.19 0.12 -0.55 8.60 8.40 2rqeA12 GLU 37 HA 0.25 0.25 0.97 -0.75 4.29 5.00 2rqeA12 GLU 37 HB2 0.05 0.06 0.08 -0.04 2.09 2.23 2rqeA12 GLU 37 HB3 -0.19 -0.01 -0.04 -0.04 1.99 1.71 2rqeA12 GLU 37 HG2 -0.13 -0.02 0.01 -0.04 2.34 2.15 2rqeA12 GLU 37 HG3 -0.01 -0.03 -0.00 -0.04 2.34 2.26 2rqeA12 MET 38 H 0.21 0.13 0.13 -0.55 8.47 8.40 2rqeA12 MET 38 HA 0.11 0.23 0.78 -0.75 4.52 4.89 2rqeA12 MET 38 HB2 0.21 -0.03 0.04 -0.04 2.15 2.32 2rqeA12 MET 38 HB3 0.22 0.03 -0.06 -0.04 2.03 2.18 2rqeA12 MET 38 HG2 0.28 -0.04 -0.10 -0.04 2.63 2.74 2rqeA12 MET 38 HG3 0.52 -0.03 -0.02 -0.04 2.56 2.99 2rqeA12 MET 38 HE3 0.35 0.09 0.11 -0.04 2.10 2.62 2rqeA12 GLU 39 H 0.09 0.24 0.09 -0.55 8.60 8.48 2rqeA12 GLU 39 HA 0.01 0.15 0.87 -0.75 4.29 4.57 2rqeA12 GLU 39 HB2 0.02 0.03 -0.15 -0.04 2.09 1.95 2rqeA12 GLU 39 HB3 0.02 0.04 -0.05 -0.04 1.99 1.96 2rqeA12 GLU 39 HG2 -0.01 -0.10 0.11 -0.04 2.34 2.29 2rqeA12 GLU 39 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.31 2rqeA12 GLY 40 H -0.05 0.16 0.09 -0.55 8.43 8.10 2rqeA12 GLY 40 HA2 -0.10 0.03 0.29 -0.51 4.01 3.73 2rqeA12 GLY 40 HA3 -0.04 0.10 0.34 -0.51 4.01 3.90 2rqeA12 LEU 41 H -0.19 -0.02 -0.30 -0.55 8.37 7.31 2rqeA12 LEU 41 HA -0.49 -0.05 0.22 -0.75 4.35 3.28 2rqeA12 LEU 41 HB2 -0.74 0.11 -0.03 -0.04 1.64 0.94 2rqeA12 LEU 41 HB3 -2.99 0.02 0.00 -0.04 1.64 -1.38 2rqeA12 LEU 41 HG -0.48 -0.12 -0.10 -0.04 1.64 0.89 2rqeA12 LEU 41 HD13 -0.44 0.02 -0.08 -0.04 0.93 0.39 2rqeA12 LEU 41 HD23 -1.09 0.00 -0.03 -0.04 0.89 -0.27 2rqeA12 GLU 42 H 0.44 -0.02 -0.12 -0.55 8.60 8.36 2rqeA12 GLU 42 HA 0.33 0.25 0.86 -0.75 4.29 4.98 2rqeA12 GLU 42 HB2 0.13 -0.06 0.09 -0.04 2.09 2.22 2rqeA12 GLU 42 HB3 0.12 0.18 -0.16 -0.04 1.99 2.10 2rqeA12 GLU 42 HG2 0.18 -0.16 -0.09 -0.04 2.34 2.23 2rqeA12 GLU 42 HG3 0.19 0.02 -0.56 -0.04 2.34 1.95 2rqeA12 ALA 43 H 0.13 0.17 0.07 -0.55 8.40 8.23 2rqeA12 ALA 43 HA 0.18 0.03 0.54 -0.75 4.34 4.33 2rqeA12 ALA 43 HB3 0.10 0.03 0.08 -0.04 1.41 1.58 2rqeA12 GLY 44 H 0.21 0.19 -0.01 -0.55 8.43 8.27 2rqeA12 GLY 44 HA2 0.13 0.04 0.19 -0.51 4.01 3.86 2rqeA12 GLY 44 HA3 0.15 -0.16 0.15 -0.51 4.01 3.65 2rqeA12 HIS 45 H 0.01 0.14 -0.04 -0.55 8.41 7.98 2rqeA12 HIS 45 HA -0.13 0.23 0.83 -0.75 4.63 4.81 2rqeA12 HIS 45 HB2 -0.43 -0.11 0.16 -0.04 3.26 2.84 2rqeA12 HIS 45 HB3 -0.83 -0.03 0.08 -0.04 3.20 2.38 2rqeA12 HIS 45 HD2 -0.27 -0.02 -0.04 -0.04 6.97 6.58 2rqeA12 HIS 45 HE1 -0.09 0.00 -0.00 -0.04 7.75 7.62 2rqeA12 TRP 46 H -0.10 0.35 0.25 -0.55 7.97 7.93 2rqeA12 TRP 46 HA -0.06 0.11 0.43 -0.75 4.62 4.35 2rqeA12 TRP 46 HB2 -0.04 -0.16 0.03 -0.04 3.23 3.02 2rqeA12 TRP 46 HB3 -0.21 -0.04 -0.01 -0.04 3.23 2.93 2rqeA12 TRP 46 HD1 -0.05 0.05 -0.07 -0.04 7.22 7.11 2rqeA12 TRP 46 HE1 -0.07 -0.06 -0.27 -0.04 10.20 9.75 2rqeA12 TRP 46 HE3 0.02 -0.15 -0.35 -0.04 7.59 7.07 2rqeA12 TRP 46 HZ2 -0.09 -0.04 -0.17 -0.04 7.44 7.10 2rqeA12 TRP 46 HZ3 -0.11 0.20 -0.23 -0.04 7.13 6.95 2rqeA12 TRP 46 HH2 -0.06 0.04 -0.24 -0.04 7.19 6.88 2rqeA12 SER 47 H 0.03 0.09 0.03 -0.55 8.46 8.06 2rqeA12 SER 47 HA -1.07 0.20 0.59 -0.75 4.49 3.45 2rqeA12 SER 47 HB2 -0.14 -0.03 0.02 -0.04 3.95 3.76 2rqeA12 SER 47 HB3 -0.18 0.25 -0.14 -0.04 3.93 3.82 2rqeA12 ARG 48 H -0.40 0.53 0.33 -0.55 8.46 8.36 2rqeA12 ARG 48 HA -0.16 0.14 0.57 -0.75 4.34 4.14 2rqeA12 ARG 48 HB2 -0.54 -0.05 -0.37 -0.04 1.90 0.90 2rqeA12 ARG 48 HB3 -0.87 -0.06 -0.12 -0.04 1.80 0.71 2rqeA12 ARG 48 HG2 -0.09 0.08 0.20 -0.04 1.67 1.83 2rqeA12 ARG 48 HG3 0.02 0.00 0.02 -0.04 1.67 1.67 2rqeA12 ARG 48 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.11 2rqeA12 ARG 48 HD3 -0.27 -0.05 -0.19 -0.04 3.22 2.67 2rqeA12 ASP 49 H -0.12 0.26 0.15 -0.55 8.40 8.14 2rqeA12 ASP 49 HA -0.16 0.13 1.03 -0.75 4.63 4.87 2rqeA12 ASP 49 HB2 -0.06 0.07 0.08 -0.04 2.71 2.76 2rqeA12 ASP 49 HB3 -0.04 -0.05 -0.13 -0.04 2.70 2.43 2rqeA12 ILE 50 H -0.04 0.54 0.16 -0.55 8.25 8.37 2rqeA12 ILE 50 HA 0.14 0.17 0.93 -0.75 4.18 4.67 2rqeA12 ILE 50 HB 0.48 -0.09 0.06 -0.04 1.89 2.30 2rqeA12 ILE 50 HG12 0.02 -0.10 -0.24 -0.04 1.49 1.14 2rqeA12 ILE 50 HG13 0.32 0.03 -0.20 -0.04 1.21 1.33 2rqeA12 ILE 50 HG23 0.40 -0.04 -0.07 -0.04 0.93 1.18 2rqeA12 ILE 50 HD13 0.15 0.02 -0.11 -0.04 0.88 0.90 2rqeA12 THR 51 H 0.17 0.26 0.13 -0.55 8.28 8.28 2rqeA12 THR 51 HA 0.27 0.14 0.87 -0.75 4.39 4.92 2rqeA12 THR 51 HB 0.14 0.05 0.26 -0.04 4.32 4.72 2rqeA12 THR 51 HG23 0.08 -0.01 -0.10 -0.04 1.22 1.16 2rqeA12 LYS 52 H 0.55 0.05 -0.53 -0.55 8.42 7.94 2rqeA12 LYS 52 HA -0.01 0.05 0.28 -0.75 4.32 3.88 2rqeA12 LYS 52 HB2 0.09 -0.05 -0.46 -0.04 1.87 1.40 2rqeA12 LYS 52 HB3 -0.00 0.08 -0.05 -0.04 1.79 1.77 2rqeA12 LYS 52 HG2 -0.02 -0.07 0.11 -0.04 1.46 1.44 2rqeA12 LYS 52 HG3 0.08 0.14 0.30 -0.04 1.46 1.94 2rqeA12 LYS 52 HD2 0.05 0.04 0.09 -0.04 1.69 1.83 2rqeA12 LYS 52 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 2rqeA12 LYS 52 HE2 0.00 -0.03 0.04 -0.04 2.99 2.95 2rqeA12 LYS 52 HE3 0.03 0.01 0.06 -0.04 2.99 3.05 2rqeA12 PRO 53 HA -0.37 0.06 0.34 -0.51 4.44 3.95 2rqeA12 PRO 53 HB2 -0.38 -0.27 -0.05 -0.04 2.28 1.54 2rqeA12 PRO 53 HB3 -1.01 -0.00 -0.27 -0.04 2.02 0.70 2rqeA12 PRO 53 HG2 -0.30 0.05 -0.04 -0.04 2.03 1.69 2rqeA12 PRO 53 HG3 -0.55 0.09 -0.04 -0.04 2.03 1.49 2rqeA12 PRO 53 HD2 -0.29 0.18 0.15 -0.04 3.68 3.67 2rqeA12 PRO 53 HD3 -1.10 0.13 0.02 -0.04 3.65 2.66 2rqeA12 LYS 54 H -0.15 0.25 0.25 -0.55 8.42 8.22 2rqeA12 LYS 54 HA -0.07 0.24 0.79 -0.75 4.32 4.53 2rqeA12 LYS 54 HB2 -0.02 0.02 0.19 -0.04 1.87 2.01 2rqeA12 LYS 54 HB3 -0.01 0.11 -0.06 -0.04 1.79 1.79 2rqeA12 LYS 54 HG2 0.02 0.05 0.07 -0.04 1.46 1.56 2rqeA12 LYS 54 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.32 2rqeA12 LYS 54 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.52 2rqeA12 LYS 54 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 2rqeA12 LYS 54 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2rqeA12 LYS 54 HE3 0.03 0.13 -0.09 -0.04 2.99 3.02 2rqeA12 ASN 55 H -0.14 -0.07 0.14 -0.55 8.53 7.92 2rqeA12 ASN 55 HA -0.06 0.13 0.34 -0.75 4.76 4.42 2rqeA12 ASN 55 HB2 -0.04 0.10 -0.41 -0.04 2.88 2.48 2rqeA12 ASN 55 HB3 -0.05 -0.06 0.18 -0.04 2.79 2.83 2rqeA12 ASN 55 HD21 -0.04 0.43 0.32 -0.04 7.03 7.71 2rqeA12 ASN 55 HD22 -0.03 -0.05 0.09 -0.04 7.74 7.71 2rqeA12 GLY 56 H -0.14 0.13 0.10 -0.55 8.43 7.97 2rqeA12 GLY 56 HA2 -0.13 0.06 0.40 -0.51 4.01 3.84 2rqeA12 GLY 56 HA3 -0.08 0.20 0.60 -0.51 4.01 4.22 2rqeA12 ARG 57 H -0.14 0.09 -0.76 -0.55 8.46 7.10 2rqeA12 ARG 57 HA -0.20 0.14 0.95 -0.75 4.34 4.48 2rqeA12 ARG 57 HB2 -0.02 -0.02 -0.16 -0.04 1.90 1.66 2rqeA12 ARG 57 HB3 0.03 0.26 0.09 -0.04 1.80 2.14 2rqeA12 ARG 57 HG2 0.00 -0.03 -0.10 -0.04 1.67 1.51 2rqeA12 ARG 57 HG3 -0.05 -0.09 -0.63 -0.04 1.67 0.87 2rqeA12 ARG 57 HD2 -0.03 0.20 -0.01 -0.04 3.22 3.34 2rqeA12 ARG 57 HD3 -0.01 -0.04 -0.12 -0.04 3.22 3.01 2rqeA12 TRP 58 H 0.17 0.43 0.15 -0.55 7.97 8.17 2rqeA12 TRP 58 HA 0.02 0.08 0.63 -0.75 4.62 4.59 2rqeA12 TRP 58 HB2 -0.43 -0.02 0.15 -0.04 3.23 2.89 2rqeA12 TRP 58 HB3 0.02 0.06 -0.05 -0.04 3.23 3.22 2rqeA12 TRP 58 HD1 -0.15 0.14 -0.17 -0.04 7.22 6.99 2rqeA12 TRP 58 HE1 0.23 -0.18 0.00 -0.04 10.20 10.21 2rqeA12 TRP 58 HE3 0.12 0.04 -0.29 -0.04 7.59 7.42 2rqeA12 TRP 58 HZ2 0.20 0.12 -0.47 -0.04 7.44 7.25 2rqeA12 TRP 58 HZ3 0.10 -0.03 -0.40 -0.04 7.13 6.76 2rqeA12 TRP 58 HH2 0.11 0.12 -0.57 -0.04 7.19 6.81 2rqeA12 ILE 59 H 0.10 0.21 0.20 -0.55 8.25 8.21 2rqeA12 ILE 59 HA 0.13 0.10 0.84 -0.75 4.18 4.50 2rqeA12 ILE 59 HB 0.03 0.03 0.00 -0.04 1.89 1.91 2rqeA12 ILE 59 HG12 0.02 -0.00 -0.18 -0.04 1.49 1.29 2rqeA12 ILE 59 HG13 0.02 -0.06 -0.35 -0.04 1.21 0.78 2rqeA12 ILE 59 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 2rqeA12 ILE 59 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 2rqeA12 PHE 60 H 0.15 0.24 0.04 -0.55 8.34 8.22 2rqeA12 PHE 60 HA -0.01 0.21 0.83 -0.75 4.62 4.89 2rqeA12 PHE 60 HB2 0.08 0.02 -0.20 -0.04 3.15 3.02 2rqeA12 PHE 60 HB3 -0.01 0.13 0.01 -0.04 3.06 3.14 2rqeA12 PHE 60 HD2 -0.33 0.02 -0.09 -0.04 7.28 6.84 2rqeA12 PHE 60 HE2 -0.53 -0.01 -0.11 -0.04 7.38 6.68 2rqeA12 PHE 60 HZ -0.28 -0.01 -0.12 -0.04 7.32 6.86 2rqeA12 ARG 61 H -1.20 0.27 0.15 -0.55 8.46 7.14 2rqeA12 ARG 61 HA -0.67 0.24 0.95 -0.75 4.34 4.11 2rqeA12 ARG 61 HB2 -0.32 0.09 0.04 -0.04 1.90 1.67 2rqeA12 ARG 61 HB3 -0.27 -0.00 -0.13 -0.04 1.80 1.35 2rqeA12 ARG 61 HG2 -0.34 -0.02 0.10 -0.04 1.67 1.38 2rqeA12 ARG 61 HG3 -0.19 0.05 -0.06 -0.04 1.67 1.42 2rqeA12 ARG 61 HD2 -0.14 -0.03 -0.32 -0.04 3.22 2.68 2rqeA12 ARG 61 HD3 -0.10 0.01 -0.07 -0.04 3.22 3.02 2rqeA12 ASP 62 H -0.58 0.65 0.37 -0.55 8.40 8.29 2rqeA12 ASP 62 HA -0.39 0.28 0.93 -0.75 4.63 4.71 2rqeA12 ASP 62 HB2 -0.66 0.04 0.02 -0.04 2.71 2.07 2rqeA12 ASP 62 HB3 -0.21 -0.22 0.08 -0.04 2.70 2.31 2rqeA12 ARG 63 H -0.05 0.13 0.13 -0.55 8.46 8.12 2rqeA12 ARG 63 HA -0.07 0.41 0.85 -0.75 4.34 4.78 2rqeA12 ARG 63 HB2 -0.06 -0.06 -0.12 -0.04 1.90 1.62 2rqeA12 ARG 63 HB3 -0.02 0.01 0.16 -0.04 1.80 1.91 2rqeA12 ARG 63 HG2 -0.03 -0.04 0.09 -0.04 1.67 1.65 2rqeA12 ARG 63 HG3 -0.05 0.26 0.25 -0.04 1.67 2.09 2rqeA12 ARG 63 HD2 -0.08 0.01 0.05 -0.04 3.22 3.16 2rqeA12 ARG 63 HD3 -0.10 -0.05 -0.21 -0.04 3.22 2.82 2rqeA12 ASN 64 H 0.06 -0.08 0.02 -0.55 8.53 7.98 2rqeA12 ASN 64 HA 0.06 0.28 0.58 -0.75 4.76 4.92 2rqeA12 ASN 64 HB2 0.09 0.06 0.14 -0.04 2.88 3.12 2rqeA12 ASN 64 HB3 0.08 0.09 -0.16 -0.04 2.79 2.76 2rqeA12 ASN 64 HD21 0.13 0.04 -0.09 -0.04 7.03 7.07 2rqeA12 ASN 64 HD22 0.34 -0.03 -0.16 -0.04 7.74 7.84 2rqeA12 ALA 65 H 0.08 -0.01 -0.19 -0.55 8.40 7.73 2rqeA12 ALA 65 HA 0.25 0.22 0.80 -0.75 4.34 4.86 2rqeA12 ALA 65 HB3 0.27 -0.01 -0.21 -0.04 1.41 1.42 2rqeA12 ALA 66 H 0.06 0.23 -0.08 -0.55 8.40 8.07 2rqeA12 ALA 66 HA 0.01 0.10 0.74 -0.75 4.34 4.43 2rqeA12 ALA 66 HB3 0.01 0.08 0.12 -0.04 1.41 1.58 2rqeA12 LEU 67 H 0.01 0.41 -0.05 -0.55 8.37 8.20 2rqeA12 LEU 67 HA 0.04 0.20 0.88 -0.75 4.35 4.72 2rqeA12 LEU 67 HB2 0.06 -0.07 0.07 -0.04 1.64 1.65 2rqeA12 LEU 67 HB3 0.09 -0.06 -0.20 -0.04 1.64 1.42 2rqeA12 LEU 67 HG -0.00 0.10 -0.42 -0.04 1.64 1.28 2rqeA12 LEU 67 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.82 2rqeA12 LEU 67 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 2rqeA12 LYS 68 H 0.06 0.17 0.12 -0.55 8.42 8.21 2rqeA12 LYS 68 HA 0.14 0.15 0.61 -0.75 4.32 4.46 2rqeA12 LYS 68 HB2 0.12 0.02 0.02 -0.04 1.87 1.99 2rqeA12 LYS 68 HB3 0.07 0.10 -0.16 -0.04 1.79 1.75 2rqeA12 LYS 68 HG2 0.06 0.00 -0.03 -0.04 1.46 1.45 2rqeA12 LYS 68 HG3 0.05 0.03 -0.08 -0.04 1.46 1.42 2rqeA12 LYS 68 HD2 0.02 0.06 -0.26 -0.04 1.69 1.47 2rqeA12 LYS 68 HD3 0.04 -0.15 -0.11 -0.04 1.68 1.42 2rqeA12 LYS 68 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2rqeA12 LYS 68 HE3 0.02 0.01 -0.05 -0.04 2.99 2.94 2rqeA12 ILE 69 H 0.37 0.17 0.10 -0.55 8.25 8.35 2rqeA12 ILE 69 HA 0.14 -0.02 0.33 -0.75 4.18 3.88 2rqeA12 ILE 69 HB 0.06 -0.03 0.10 -0.04 1.89 1.98 2rqeA12 ILE 69 HG12 0.47 -0.02 0.09 -0.04 1.49 1.99 2rqeA12 ILE 69 HG13 -0.03 -0.01 -0.06 -0.04 1.21 1.07 2rqeA12 ILE 69 HG23 0.04 0.03 -0.12 -0.04 0.93 0.83 2rqeA12 ILE 69 HD13 0.21 -0.01 -0.20 -0.04 0.88 0.83 2rqeA12 GLY 70 H 0.08 0.23 0.29 -0.55 8.43 8.49 2rqeA12 GLY 70 HA2 0.06 -0.00 0.45 -0.51 4.01 4.00 2rqeA12 GLY 70 HA3 0.05 0.19 1.00 -0.51 4.01 4.75 2rqeA12 ASP 71 H 0.07 0.20 0.08 -0.55 8.40 8.21 2rqeA12 ASP 71 HA 0.07 0.14 0.55 -0.75 4.63 4.63 2rqeA12 ASP 71 HB2 0.07 -0.02 0.13 -0.04 2.71 2.85 2rqeA12 ASP 71 HB3 0.07 0.00 0.16 -0.04 2.70 2.89 2rqeA12 LYS 72 H 0.06 0.16 0.29 -0.55 8.42 8.38 2rqeA12 LYS 72 HA 0.00 0.20 0.91 -0.75 4.32 4.68 2rqeA12 LYS 72 HB2 0.12 -0.02 0.01 -0.04 1.87 1.94 2rqeA12 LYS 72 HB3 -0.28 0.00 -0.04 -0.04 1.79 1.43 2rqeA12 LYS 72 HG2 0.09 -0.03 -0.04 -0.04 1.46 1.43 2rqeA12 LYS 72 HG3 0.06 0.14 0.06 -0.04 1.46 1.68 2rqeA12 LYS 72 HD2 0.13 -0.01 -0.09 -0.04 1.69 1.67 2rqeA12 LYS 72 HD3 0.19 -0.02 -0.04 -0.04 1.68 1.77 2rqeA12 LYS 72 HE2 0.09 -0.06 -0.01 -0.04 2.99 2.96 2rqeA12 LYS 72 HE3 0.08 0.17 -0.03 -0.04 2.99 3.16 2rqeA12 ILE 73 H -0.25 0.37 0.26 -0.55 8.25 8.08 2rqeA12 ILE 73 HA -0.09 0.10 0.92 -0.75 4.18 4.36 2rqeA12 ILE 73 HB 0.36 0.02 0.07 -0.04 1.89 2.30 2rqeA12 ILE 73 HG12 0.22 0.07 -0.00 -0.04 1.49 1.74 2rqeA12 ILE 73 HG13 0.10 -0.11 -0.68 -0.04 1.21 0.49 2rqeA12 ILE 73 HG23 0.40 0.06 -0.08 -0.04 0.93 1.26 2rqeA12 ILE 73 HD13 0.11 0.00 -0.14 -0.04 0.88 0.81 2rqeA12 TYR 74 H 0.28 0.26 0.02 -0.55 8.29 8.31 2rqeA12 TYR 74 HA 0.34 -0.01 0.38 -0.75 4.56 4.51 2rqeA12 TYR 74 HB2 0.19 -0.01 0.07 -0.04 3.06 3.26 2rqeA12 TYR 74 HB3 0.13 0.33 0.05 -0.04 2.98 3.44 2rqeA12 TYR 74 HD2 0.08 0.23 -0.17 -0.04 7.15 7.25 2rqeA12 TYR 74 HE2 0.06 -0.03 -0.18 -0.04 6.85 6.66 2rqeA12 PHE 75 H 0.79 0.18 0.12 -0.55 8.34 8.88 2rqeA12 PHE 75 HA 0.47 0.11 0.54 -0.75 4.62 4.98 2rqeA12 PHE 75 HB2 0.15 0.33 0.46 -0.04 3.15 4.05 2rqeA12 PHE 75 HB3 0.32 -0.13 -0.07 -0.04 3.06 3.13 2rqeA12 PHE 75 HD2 0.06 0.03 -0.39 -0.04 7.28 6.94 2rqeA12 PHE 75 HE2 -1.26 -0.03 -0.15 -0.04 7.38 5.91 2rqeA12 PHE 75 HZ -0.97 0.00 -0.19 -0.04 7.32 6.12 2rqeA12 TRP 76 H 0.04 0.37 0.23 -0.55 7.97 8.07 2rqeA12 TRP 76 HA -0.23 0.15 0.77 -0.75 4.62 4.56 2rqeA12 TRP 76 HB2 -0.00 0.13 0.14 -0.04 3.23 3.46 2rqeA12 TRP 76 HB3 0.01 -0.02 -0.01 -0.04 3.23 3.17 2rqeA12 TRP 76 HD1 0.15 -0.18 -0.03 -0.04 7.22 7.12 2rqeA12 TRP 76 HE1 0.12 0.02 0.04 -0.04 10.20 10.33 2rqeA12 TRP 76 HE3 0.21 0.05 -0.20 -0.04 7.59 7.61 2rqeA12 TRP 76 HZ2 -0.00 0.04 -0.90 -0.04 7.44 6.54 2rqeA12 TRP 76 HZ3 0.22 -0.01 -0.14 -0.04 7.13 7.16 2rqeA12 TRP 76 HH2 -0.10 0.03 -0.14 -0.04 7.19 6.94 2rqeA12 THR 77 H 0.11 0.27 0.26 -0.55 8.28 8.37 2rqeA12 THR 77 HA -0.30 0.14 0.81 -0.75 4.39 4.29 2rqeA12 THR 77 HB -0.05 0.11 0.07 -0.04 4.32 4.41 2rqeA12 THR 77 HG23 -0.51 0.05 -0.14 -0.04 1.22 0.58 2rqeA12 PHE 78 H -0.10 0.24 0.19 -0.55 8.34 8.12 2rqeA12 PHE 78 HA 0.06 0.28 1.13 -0.75 4.62 5.33 2rqeA12 PHE 78 HB2 -0.11 -0.05 0.02 -0.04 3.15 2.97 2rqeA12 PHE 78 HB3 -0.06 -0.01 -0.09 -0.04 3.06 2.86 2rqeA12 PHE 78 HD2 0.23 -0.04 -0.13 -0.04 7.28 7.31 2rqeA12 PHE 78 HE2 0.15 0.00 -0.06 -0.04 7.38 7.43 2rqeA12 PHE 78 HZ 0.06 0.01 -0.07 -0.04 7.32 7.29 2rqeA12 VAL 79 H -0.18 0.73 0.43 -0.55 8.24 8.67 2rqeA12 VAL 79 HA -0.10 0.41 0.91 -0.75 4.13 4.60 2rqeA12 VAL 79 HB -0.28 -0.15 0.04 -0.04 2.12 1.69 2rqeA12 VAL 79 HG13 -0.98 0.04 0.03 -0.04 0.97 0.02 2rqeA12 VAL 79 HG23 -0.06 -0.01 -0.23 -0.04 0.95 0.61 2rqeA12 ILE 80 H 0.10 0.26 0.22 -0.55 8.25 8.28 2rqeA12 ILE 80 HA 0.18 0.05 0.80 -0.75 4.18 4.45 2rqeA12 ILE 80 HB 0.11 -0.04 0.09 -0.04 1.89 2.01 2rqeA12 ILE 80 HG12 0.13 0.08 -0.02 -0.04 1.49 1.64 2rqeA12 ILE 80 HG13 0.14 -0.06 -0.82 -0.04 1.21 0.43 2rqeA12 ILE 80 HG23 0.10 0.00 -0.14 -0.04 0.93 0.85 2rqeA12 ILE 80 HD13 0.11 0.02 -0.14 -0.04 0.88 0.83 2rqeA12 LYS 81 H 0.32 0.13 0.10 -0.55 8.42 8.42 2rqeA12 LYS 81 HA 0.12 0.25 1.05 -0.75 4.32 4.98 2rqeA12 LYS 81 HB2 -0.67 -0.12 -0.23 -0.04 1.87 0.80 2rqeA12 LYS 81 HB3 -0.06 -0.01 -0.01 -0.04 1.79 1.67 2rqeA12 LYS 81 HG2 -0.08 0.07 -0.23 -0.04 1.46 1.18 2rqeA12 LYS 81 HG3 -0.33 -0.07 -0.60 -0.04 1.46 0.42 2rqeA12 LYS 81 HD2 -0.46 -0.08 -0.14 -0.04 1.69 0.96 2rqeA12 LYS 81 HD3 -0.08 -0.03 -0.17 -0.04 1.68 1.36 2rqeA12 LYS 81 HE2 -0.11 -0.04 -0.03 -0.04 2.99 2.76 2rqeA12 LYS 81 HE3 -0.19 0.18 0.10 -0.04 2.99 3.05 2rqeA12 ASP 82 H 0.06 0.36 0.17 -0.55 8.40 8.44 2rqeA12 ASP 82 HA 0.04 0.08 0.32 -0.75 4.63 4.32 2rqeA12 ASP 82 HB2 0.02 -0.01 -0.37 -0.04 2.71 2.31 2rqeA12 ASP 82 HB3 0.03 0.05 0.22 -0.04 2.70 2.96 2rqeA12 GLY 83 H 0.07 0.02 -0.47 -0.55 8.43 7.51 2rqeA12 GLY 83 HA2 0.05 -0.02 0.13 -0.51 4.01 3.66 2rqeA12 GLY 83 HA3 0.04 0.08 0.29 -0.51 4.01 3.91 2rqeA12 LEU 84 H 0.06 0.28 -0.48 -0.55 8.37 7.67 2rqeA12 LEU 84 HA -0.05 0.18 0.75 -0.75 4.35 4.47 2rqeA12 LEU 84 HB2 0.14 -0.01 0.15 -0.04 1.64 1.89 2rqeA12 LEU 84 HB3 -0.26 0.02 -0.03 -0.04 1.64 1.33 2rqeA12 LEU 84 HG 0.04 0.18 -0.09 -0.04 1.64 1.73 2rqeA12 LEU 84 HD13 0.16 -0.04 -0.05 -0.04 0.93 0.97 2rqeA12 LEU 84 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 2rqeA12 GLY 85 H -0.00 -0.17 0.06 -0.55 8.43 7.77 2rqeA12 GLY 85 HA2 -0.01 0.07 0.54 -0.51 4.01 4.10 2rqeA12 GLY 85 HA3 -0.12 0.24 0.73 -0.51 4.01 4.35 2rqeA12 TYR 86 H -0.00 0.48 0.23 -0.55 8.29 8.46 2rqeA12 TYR 86 HA -0.08 0.26 0.76 -0.75 4.56 4.74 2rqeA12 TYR 86 HB2 0.17 -0.11 -0.08 -0.04 3.06 3.00 2rqeA12 TYR 86 HB3 0.07 -0.05 -0.01 -0.04 2.98 2.95 2rqeA12 TYR 86 HD2 0.13 -0.09 -0.10 -0.04 7.15 7.05 2rqeA12 TYR 86 HE2 0.04 0.05 -0.05 -0.04 6.85 6.84 2rqeA12 ARG 87 H 0.05 0.23 0.08 -0.55 8.46 8.28 2rqeA12 ARG 87 HA -0.10 0.21 0.80 -0.75 4.34 4.49 2rqeA12 ARG 87 HB2 -0.77 0.00 0.09 -0.04 1.90 1.18 2rqeA12 ARG 87 HB3 -0.26 -0.06 -0.08 -0.04 1.80 1.35 2rqeA12 ARG 87 HG2 0.24 0.17 -0.06 -0.04 1.67 1.98 2rqeA12 ARG 87 HG3 0.51 -0.08 -0.09 -0.04 1.67 1.97 2rqeA12 ARG 87 HD2 -0.01 -0.07 -0.26 -0.04 3.22 2.85 2rqeA12 ARG 87 HD3 -0.01 0.02 -0.18 -0.04 3.22 3.00 2rqeA12 GLN 88 H 0.07 0.31 0.30 -0.55 8.47 8.60 2rqeA12 GLN 88 HA 0.05 0.34 0.72 -0.75 4.36 4.72 2rqeA12 GLN 88 HB2 0.06 0.05 0.13 -0.04 2.15 2.35 2rqeA12 GLN 88 HB3 0.11 -0.20 0.16 -0.04 2.02 2.04 2rqeA12 GLN 88 HG2 0.49 -0.10 0.08 -0.04 2.40 2.83 2rqeA12 GLN 88 HG3 0.21 0.03 0.24 -0.04 2.39 2.83 2rqeA12 GLN 88 HE21 0.22 -0.22 0.02 -0.04 6.97 6.95 2rqeA12 GLN 88 HE22 0.08 -0.02 -0.45 -0.04 7.69 7.26 2rqeA12 ASP 89 H 0.05 0.23 0.27 -0.55 8.40 8.39 2rqeA12 ASP 89 HA 0.07 0.17 0.79 -0.75 4.63 4.90 2rqeA12 ASP 89 HB2 -0.06 -0.02 0.14 -0.04 2.71 2.73 2rqeA12 ASP 89 HB3 -0.02 0.10 -0.12 -0.04 2.70 2.62 2rqeA12 ASN 90 H -0.05 0.16 0.09 -0.55 8.53 8.19 2rqeA12 ASN 90 HA -0.08 0.03 0.39 -0.75 4.76 4.35 2rqeA12 ASN 90 HB2 -0.13 -0.04 -0.38 -0.04 2.88 2.29 2rqeA12 ASN 90 HB3 -0.31 0.06 0.24 -0.04 2.79 2.74 2rqeA12 ASN 90 HD21 -0.08 -0.04 -0.01 -0.04 7.03 6.86 2rqeA12 ASN 90 HD22 -0.08 0.00 0.02 -0.04 7.74 7.64 2rqeA12 GLY 91 H -0.16 0.34 -0.86 -0.55 8.43 7.20 2rqeA12 GLY 91 HA2 -0.00 0.05 0.46 -0.51 4.01 4.00 2rqeA12 GLY 91 HA3 0.16 -0.04 0.30 -0.51 4.01 3.92 2rqeA12 GLU 92 H -1.43 0.11 0.00 -0.55 8.60 6.74 2rqeA12 GLU 92 HA 0.05 0.20 0.65 -0.75 4.29 4.43 2rqeA12 GLU 92 HB2 -0.03 0.29 -0.11 -0.04 2.09 2.20 2rqeA12 GLU 92 HB3 -0.33 -0.07 -0.02 -0.04 1.99 1.52 2rqeA12 GLU 92 HG2 -0.09 -0.06 -0.13 -0.04 2.34 2.02 2rqeA12 GLU 92 HG3 0.14 -0.03 0.03 -0.04 2.34 2.44 2rqeA12 TRP 93 H -0.02 0.54 0.28 -0.55 7.97 8.23 2rqeA12 TRP 93 HA 0.04 0.13 0.78 -0.75 4.62 4.83 2rqeA12 TRP 93 HB2 0.10 -0.10 0.03 -0.04 3.23 3.21 2rqeA12 TRP 93 HB3 0.07 0.08 -0.01 -0.04 3.23 3.33 2rqeA12 TRP 93 HD1 0.05 0.02 0.13 -0.04 7.22 7.38 2rqeA12 TRP 93 HE1 0.02 -0.04 0.10 -0.04 10.20 10.24 2rqeA12 TRP 93 HE3 0.29 -0.03 -0.29 -0.04 7.59 7.52 2rqeA12 TRP 93 HZ2 -0.07 0.03 0.07 -0.04 7.44 7.43 2rqeA12 TRP 93 HZ3 -0.25 -0.01 -0.06 -0.04 7.13 6.77 2rqeA12 TRP 93 HH2 -0.27 0.05 0.01 -0.04 7.19 6.94 2rqeA12 THR 94 H 0.15 0.18 0.13 -0.55 8.28 8.19 2rqeA12 THR 94 HA 0.08 0.13 0.84 -0.75 4.39 4.69 2rqeA12 THR 94 HB 0.09 -0.02 0.06 -0.04 4.32 4.40 2rqeA12 THR 94 HG23 0.07 0.05 -0.03 -0.04 1.22 1.26 2rqeA12 VAL 95 H 0.09 0.53 0.12 -0.55 8.24 8.42 2rqeA12 VAL 95 HA 0.10 0.11 0.46 -0.75 4.13 4.03 2rqeA12 VAL 95 HB 0.09 -0.25 0.16 -0.04 2.12 2.08 2rqeA12 VAL 95 HG13 0.10 -0.02 -0.14 -0.04 0.97 0.86 2rqeA12 VAL 95 HG23 0.07 0.01 -0.15 -0.04 0.95 0.84 2rqeA12 GLU 96 H 0.09 0.19 0.24 -0.55 8.60 8.58 2rqeA12 GLU 96 HA 0.08 0.17 0.83 -0.75 4.29 4.62 2rqeA12 GLU 96 HB2 0.08 0.03 0.04 -0.04 2.09 2.19 2rqeA12 GLU 96 HB3 0.06 -0.02 0.17 -0.04 1.99 2.16 2rqeA12 GLU 96 HG2 0.06 0.06 -0.09 -0.04 2.34 2.33 2rqeA12 GLU 96 HG3 0.08 0.05 -0.49 -0.04 2.34 1.93 2rqeA12 GLY 97 H 0.11 0.04 0.10 -0.55 8.43 8.13 2rqeA12 GLY 97 HA2 0.11 0.26 0.91 -0.51 4.01 4.78 2rqeA12 GLY 97 HA3 0.09 0.02 0.31 -0.51 4.01 3.92 2rqeA12 PHE 98 H 0.17 0.26 0.22 -0.55 8.34 8.43 2rqeA12 PHE 98 HA 0.02 0.33 0.83 -0.75 4.62 5.04 2rqeA12 PHE 98 HB2 0.02 -0.03 -0.16 -0.04 3.15 2.94 2rqeA12 PHE 98 HB3 0.02 -0.01 -0.06 -0.04 3.06 2.97 2rqeA12 PHE 98 HD2 0.04 0.05 0.04 -0.04 7.28 7.36 2rqeA12 PHE 98 HE2 0.07 -0.17 0.07 -0.04 7.38 7.31 2rqeA12 PHE 98 HZ 0.00 -0.01 0.04 -0.04 7.32 7.31 2rqeA12 VAL 99 H -0.37 0.49 0.16 -0.55 8.24 7.97 2rqeA12 VAL 99 HA 0.00 0.13 0.49 -0.75 4.13 4.00 2rqeA12 VAL 99 HB -0.10 0.02 -0.11 -0.04 2.12 1.89 2rqeA12 VAL 99 HG13 -0.03 0.02 0.06 -0.04 0.97 0.99 2rqeA12 VAL 99 HG23 -0.12 -0.05 -0.55 -0.04 0.95 0.20 2rqeA12 ASP 100 H -0.06 0.25 0.15 -0.55 8.40 8.20 2rqeA12 ASP 100 HA -0.16 0.16 0.96 -0.75 4.63 4.83 2rqeA12 ASP 100 HB2 -0.14 0.06 0.05 -0.04 2.71 2.64 2rqeA12 ASP 100 HB3 -0.05 0.06 -0.09 -0.04 2.70 2.57 2rqeA12 GLU 101 H -0.15 0.19 0.06 -0.55 8.60 8.15 2rqeA12 GLU 101 HA -0.10 0.17 0.60 -0.75 4.29 4.20 2rqeA12 GLU 101 HB2 -0.11 -0.06 0.02 -0.04 2.09 1.90 2rqeA12 GLU 101 HB3 -0.09 0.05 0.13 -0.04 1.99 2.03 2rqeA12 GLU 101 HG2 -0.11 0.08 0.02 -0.04 2.34 2.30 2rqeA12 GLU 101 HG3 -0.09 0.03 0.11 -0.04 2.34 2.35 2rqeA12 ALA 102 H -0.08 0.18 -0.83 -0.55 8.40 7.13 2rqeA12 ALA 102 HA -0.05 0.18 0.30 -0.75 4.34 4.01 2rqeA12 ALA 102 HB3 -0.06 0.05 -0.11 -0.04 1.41 1.24