============================================================================= 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 3.919 2.170 -3.354 -99.200 -91.000 HIS 12 0.900 12.057 -9.441 -33.401 -99.200 -91.000 PHE 25 1.000 12.499 1.358 -5.618 -99.200 -91.000 PHE 28 1.000 14.124 -4.672 -10.564 -99.200 -91.000 PHE 30 1.000 12.758 -10.349 -14.868 -99.200 -91.000 HIS 31 0.900 15.015 -16.105 -9.882 -99.200 -91.000 HIS 45 0.900 12.871 -21.716 -17.140 -99.200 -91.000 TRP 46 1.040 13.153 -14.935 -17.945 -99.200 -91.000 TRP6 46 1.020 10.878 -14.339 -18.130 -99.200 -91.000 TRP 58 1.040 16.107 0.756 -10.019 -99.200 -91.000 TRP6 58 1.020 18.086 0.190 -8.865 -99.200 -91.000 PHE 60 1.000 17.132 -8.722 -16.728 -99.200 -91.000 TYR 74 0.840 0.550 -15.584 -15.668 -99.200 -91.000 PHE 75 1.000 8.251 -11.100 -12.889 -99.200 -91.000 TRP 76 1.040 8.262 -14.081 -6.719 -99.200 -91.000 TRP6 76 1.020 9.694 -14.146 -4.846 -99.200 -91.000 PHE 78 1.000 12.575 -9.401 -1.750 -99.200 -91.000 TYR 86 0.840 9.145 -0.511 0.359 -99.200 -91.000 TRP 93 1.040 2.548 -7.321 -14.116 -99.200 -91.000 TRP6 93 1.020 3.742 -8.619 -12.548 -99.200 -91.000 PHE 98 1.000 6.175 -6.295 -30.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rqeA10 TYR 1 H 0.15 0.00 0.09 -0.55 8.29 7.99 2rqeA10 TYR 1 HA 0.01 -0.07 0.17 -0.75 4.56 3.91 2rqeA10 TYR 1 HB2 -0.01 0.01 0.02 -0.04 3.06 3.04 2rqeA10 TYR 1 HB3 -0.02 -0.01 -0.03 -0.04 2.98 2.87 2rqeA10 TYR 1 HD2 -0.08 -0.06 -0.20 -0.04 7.15 6.76 2rqeA10 TYR 1 HE2 -0.05 -0.08 -0.21 -0.04 6.85 6.46 2rqeA10 GLU 2 H -0.15 0.21 -0.07 -0.55 8.60 8.05 2rqeA10 GLU 2 HA 0.28 0.12 0.75 -0.75 4.29 4.68 2rqeA10 GLU 2 HB2 0.03 -0.04 0.14 -0.04 2.09 2.17 2rqeA10 GLU 2 HB3 0.08 0.23 0.21 -0.04 1.99 2.46 2rqeA10 GLU 2 HG2 0.11 0.04 0.05 -0.04 2.34 2.50 2rqeA10 GLU 2 HG3 0.09 -0.05 -0.58 -0.04 2.34 1.76 2rqeA10 ALA 3 H 0.25 0.09 -0.13 -0.55 8.40 8.05 2rqeA10 ALA 3 HA 0.20 -0.01 0.29 -0.75 4.34 4.07 2rqeA10 ALA 3 HB3 0.06 -0.02 -0.23 -0.04 1.41 1.18 2rqeA10 PRO 4 HA 0.06 0.08 0.39 -0.51 4.44 4.46 2rqeA10 PRO 4 HB2 0.07 0.14 0.02 -0.04 2.28 2.47 2rqeA10 PRO 4 HB3 0.20 -0.01 0.08 -0.04 2.02 2.25 2rqeA10 PRO 4 HG2 -0.03 0.01 -0.04 -0.04 2.03 1.93 2rqeA10 PRO 4 HG3 0.27 0.10 0.04 -0.04 2.03 2.40 2rqeA10 PRO 4 HD2 0.08 0.03 0.12 -0.04 3.68 3.87 2rqeA10 PRO 4 HD3 0.38 0.07 0.10 -0.04 3.65 4.16 2rqeA10 PRO 5 HA 0.07 0.04 0.47 -0.51 4.44 4.51 2rqeA10 PRO 5 HB2 0.06 0.08 -0.04 -0.04 2.28 2.34 2rqeA10 PRO 5 HB3 0.09 0.03 0.12 -0.04 2.02 2.21 2rqeA10 PRO 5 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 2rqeA10 PRO 5 HG3 0.03 0.04 0.08 -0.04 2.03 2.15 2rqeA10 PRO 5 HD2 0.05 0.07 0.21 -0.04 3.68 3.96 2rqeA10 PRO 5 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 2rqeA10 ALA 6 H -0.12 0.09 0.18 -0.55 8.40 8.01 2rqeA10 ALA 6 HA -0.11 0.13 0.59 -0.75 4.34 4.19 2rqeA10 ALA 6 HB3 -0.28 -0.01 -0.05 -0.04 1.41 1.03 2rqeA10 THR 7 H -0.06 0.75 0.30 -0.55 8.28 8.73 2rqeA10 THR 7 HA -0.04 0.16 0.73 -0.75 4.39 4.49 2rqeA10 THR 7 HB -0.01 -0.05 0.21 -0.04 4.32 4.43 2rqeA10 THR 7 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 2rqeA10 LEU 8 H -0.11 0.33 -0.08 -0.55 8.37 7.96 2rqeA10 LEU 8 HA -0.03 0.10 0.79 -0.75 4.35 4.46 2rqeA10 LEU 8 HB2 -0.03 0.00 0.08 -0.04 1.64 1.65 2rqeA10 LEU 8 HB3 -0.02 0.04 0.00 -0.04 1.64 1.62 2rqeA10 LEU 8 HG -0.13 -0.08 -0.21 -0.04 1.64 1.18 2rqeA10 LEU 8 HD13 -0.73 0.07 -0.08 -0.04 0.93 0.15 2rqeA10 LEU 8 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 2rqeA10 GLU 9 H -0.03 0.40 0.22 -0.55 8.60 8.64 2rqeA10 GLU 9 HA 0.02 0.10 0.45 -0.75 4.29 4.11 2rqeA10 GLU 9 HB2 -0.06 -0.08 -0.03 -0.04 2.09 1.88 2rqeA10 GLU 9 HB3 -0.01 -0.06 -0.07 -0.04 1.99 1.81 2rqeA10 GLU 9 HG2 -0.02 0.13 -0.05 -0.04 2.34 2.36 2rqeA10 GLU 9 HG3 -0.04 -0.04 -0.07 -0.04 2.34 2.15 2rqeA10 ALA 10 H -0.01 0.08 -0.30 -0.55 8.40 7.62 2rqeA10 ALA 10 HA -0.01 0.16 0.71 -0.75 4.34 4.45 2rqeA10 ALA 10 HB3 0.19 -0.03 0.01 -0.04 1.41 1.53 2rqeA10 ILE 11 H -0.12 -0.02 -0.00 -0.55 8.25 7.57 2rqeA10 ILE 11 HA -0.27 0.04 0.37 -0.75 4.18 3.57 2rqeA10 ILE 11 HB -0.13 0.42 -0.39 -0.04 1.89 1.75 2rqeA10 ILE 11 HG12 -0.14 -0.17 -0.08 -0.04 1.49 1.06 2rqeA10 ILE 11 HG13 -0.18 -0.05 -0.48 -0.04 1.21 0.45 2rqeA10 ILE 11 HG23 -0.14 0.02 -0.13 -0.04 0.93 0.64 2rqeA10 ILE 11 HD13 -0.15 0.01 -0.26 -0.04 0.88 0.44 2rqeA10 HIS 12 H -0.11 -0.06 0.11 -0.55 8.41 7.81 2rqeA10 HIS 12 HA -0.15 0.14 0.42 -0.75 4.63 4.29 2rqeA10 HIS 12 HB2 -0.11 -0.11 0.15 -0.04 3.26 3.15 2rqeA10 HIS 12 HB3 -0.06 -0.01 0.04 -0.04 3.20 3.12 2rqeA10 HIS 12 HD2 -0.15 0.05 0.08 -0.04 6.97 6.90 2rqeA10 HIS 12 HE1 -0.00 0.00 0.02 -0.04 7.75 7.72 2rqeA10 PRO 13 HA 0.00 0.05 0.51 -0.51 4.44 4.50 2rqeA10 PRO 13 HB2 -0.04 0.02 0.14 -0.04 2.28 2.37 2rqeA10 PRO 13 HB3 -0.04 0.06 0.07 -0.04 2.02 2.07 2rqeA10 PRO 13 HG2 -0.15 0.03 -0.03 -0.04 2.03 1.84 2rqeA10 PRO 13 HG3 -0.18 0.04 0.06 -0.04 2.03 1.91 2rqeA10 PRO 13 HD2 -0.53 0.03 0.20 -0.04 3.68 3.34 2rqeA10 PRO 13 HD3 -0.26 0.16 0.21 -0.04 3.65 3.72 2rqeA10 LYS 14 H 0.02 0.10 -1.30 -0.55 8.42 6.68 2rqeA10 LYS 14 HA 0.01 0.23 0.67 -0.75 4.32 4.47 2rqeA10 LYS 14 HB2 -0.00 0.04 0.11 -0.04 1.87 1.98 2rqeA10 LYS 14 HB3 0.01 -0.00 -0.15 -0.04 1.79 1.60 2rqeA10 LYS 14 HG2 0.07 -0.10 -0.13 -0.04 1.46 1.26 2rqeA10 LYS 14 HG3 -0.01 0.02 -0.26 -0.04 1.46 1.18 2rqeA10 LYS 14 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2rqeA10 LYS 14 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 2rqeA10 LYS 14 HE2 0.15 -0.04 -0.05 -0.04 2.99 3.01 2rqeA10 LYS 14 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2rqeA10 GLY 15 H -0.01 0.65 -0.08 -0.55 8.43 8.44 2rqeA10 GLY 15 HA2 -0.06 -0.53 0.03 -0.51 4.01 2.94 2rqeA10 GLY 15 HA3 -0.10 0.30 0.41 -0.51 4.01 4.11 2rqeA10 LEU 16 H -0.27 0.12 0.13 -0.55 8.37 7.81 2rqeA10 LEU 16 HA -0.16 0.07 0.63 -0.75 4.35 4.14 2rqeA10 LEU 16 HB2 -0.13 0.15 -0.27 -0.04 1.64 1.35 2rqeA10 LEU 16 HB3 -0.44 -0.08 -0.13 -0.04 1.64 0.95 2rqeA10 LEU 16 HG -0.21 0.07 -0.12 -0.04 1.64 1.34 2rqeA10 LEU 16 HD13 -0.07 0.04 -0.05 -0.04 0.93 0.82 2rqeA10 LEU 16 HD23 -0.15 -0.00 -0.14 -0.04 0.89 0.55 2rqeA10 ARG 17 H -0.17 0.17 0.06 -0.55 8.46 7.97 2rqeA10 ARG 17 HA -0.27 0.37 1.11 -0.75 4.34 4.79 2rqeA10 ARG 17 HB2 -0.16 0.02 -0.11 -0.04 1.90 1.61 2rqeA10 ARG 17 HB3 -0.11 -0.12 0.02 -0.04 1.80 1.55 2rqeA10 ARG 17 HG2 -0.06 -0.01 -0.19 -0.04 1.67 1.36 2rqeA10 ARG 17 HG3 -0.10 0.15 0.03 -0.04 1.67 1.70 2rqeA10 ARG 17 HD2 -0.09 0.03 -0.09 -0.04 3.22 3.03 2rqeA10 ARG 17 HD3 -0.07 -0.06 -0.08 -0.04 3.22 2.96 2rqeA10 VAL 18 H -0.07 0.68 0.20 -0.55 8.24 8.49 2rqeA10 VAL 18 HA 0.03 0.18 0.67 -0.75 4.13 4.25 2rqeA10 VAL 18 HB 0.32 -0.04 -0.05 -0.04 2.12 2.31 2rqeA10 VAL 18 HG13 0.30 -0.00 -0.28 -0.04 0.97 0.95 2rqeA10 VAL 18 HG23 0.05 0.01 -0.23 -0.04 0.95 0.73 2rqeA10 SER 19 H 0.03 0.44 0.13 -0.55 8.46 8.51 2rqeA10 SER 19 HA 0.12 0.40 1.13 -0.75 4.49 5.38 2rqeA10 SER 19 HB2 0.04 -0.16 0.00 -0.04 3.95 3.79 2rqeA10 SER 19 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 2rqeA10 VAL 20 H -0.01 0.54 0.25 -0.55 8.24 8.46 2rqeA10 VAL 20 HA -0.06 0.20 0.83 -0.75 4.13 4.35 2rqeA10 VAL 20 HB -0.21 0.15 -0.06 -0.04 2.12 1.95 2rqeA10 VAL 20 HG13 -0.26 0.03 -0.44 -0.04 0.97 0.26 2rqeA10 VAL 20 HG23 -0.64 -0.01 -0.14 -0.04 0.95 0.13 2rqeA10 PRO 21 HA 0.08 0.02 0.47 -0.51 4.44 4.50 2rqeA10 PRO 21 HB2 0.10 0.07 -0.03 -0.04 2.28 2.37 2rqeA10 PRO 21 HB3 0.05 0.04 0.08 -0.04 2.02 2.14 2rqeA10 PRO 21 HG2 0.08 -0.02 0.10 -0.04 2.03 2.15 2rqeA10 PRO 21 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 2rqeA10 PRO 21 HD2 -0.03 0.16 0.14 -0.04 3.68 3.90 2rqeA10 PRO 21 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 2rqeA10 ASP 22 H 0.14 0.18 0.30 -0.55 8.40 8.46 2rqeA10 ASP 22 HA 0.76 0.01 0.67 -0.75 4.63 5.31 2rqeA10 ASP 22 HB2 0.08 -0.11 0.15 -0.04 2.71 2.79 2rqeA10 ASP 22 HB3 0.04 0.42 0.33 -0.04 2.70 3.45 2rqeA10 GLU 23 H 0.35 -0.07 0.24 -0.55 8.60 8.58 2rqeA10 GLU 23 HA 0.03 0.26 0.79 -0.75 4.29 4.62 2rqeA10 GLU 23 HB2 -0.05 -0.02 -0.03 -0.04 2.09 1.95 2rqeA10 GLU 23 HB3 -0.16 0.01 0.13 -0.04 1.99 1.93 2rqeA10 GLU 23 HG2 0.06 0.12 -0.23 -0.04 2.34 2.26 2rqeA10 GLU 23 HG3 0.00 -0.01 -0.06 -0.04 2.34 2.24 2rqeA10 GLY 24 H 0.13 -0.10 0.19 -0.55 8.43 8.11 2rqeA10 GLY 24 HA2 0.03 0.11 0.32 -0.51 4.01 3.96 2rqeA10 GLY 24 HA3 -0.09 0.22 0.87 -0.51 4.01 4.50 2rqeA10 PHE 25 H 0.14 -0.25 0.19 -0.55 8.34 7.87 2rqeA10 PHE 25 HA 0.12 -0.01 0.34 -0.75 4.62 4.33 2rqeA10 PHE 25 HB2 0.40 0.02 0.02 -0.04 3.15 3.55 2rqeA10 PHE 25 HB3 -0.28 -0.02 0.05 -0.04 3.06 2.78 2rqeA10 PHE 25 HD2 0.16 -0.16 0.04 -0.04 7.28 7.27 2rqeA10 PHE 25 HE2 -0.00 0.15 0.02 -0.04 7.38 7.50 2rqeA10 PHE 25 HZ -0.08 0.06 -0.00 -0.04 7.32 7.26 2rqeA10 SER 26 H 0.26 0.34 0.37 -0.55 8.46 8.88 2rqeA10 SER 26 HA 0.47 0.20 0.88 -0.75 4.49 5.29 2rqeA10 SER 26 HB2 0.17 -0.01 0.03 -0.04 3.95 4.11 2rqeA10 SER 26 HB3 0.16 0.02 0.12 -0.04 3.93 4.18 2rqeA10 LEU 27 H -0.01 -0.11 0.24 -0.55 8.37 7.95 2rqeA10 LEU 27 HA 0.08 0.25 0.66 -0.75 4.35 4.59 2rqeA10 LEU 27 HB2 0.08 0.16 0.01 -0.04 1.64 1.86 2rqeA10 LEU 27 HB3 0.07 -0.12 -0.09 -0.04 1.64 1.45 2rqeA10 LEU 27 HG 0.04 0.01 -0.16 -0.04 1.64 1.49 2rqeA10 LEU 27 HD13 0.05 -0.05 -0.57 -0.04 0.93 0.31 2rqeA10 LEU 27 HD23 0.00 0.03 -0.15 -0.04 0.89 0.72 2rqeA10 PHE 28 H -0.04 0.73 0.28 -0.55 8.34 8.76 2rqeA10 PHE 28 HA -0.38 0.29 1.06 -0.75 4.62 4.84 2rqeA10 PHE 28 HB2 -1.30 -0.07 -0.12 -0.04 3.15 1.62 2rqeA10 PHE 28 HB3 -0.22 -0.02 0.05 -0.04 3.06 2.82 2rqeA10 PHE 28 HD2 -0.17 0.05 0.03 -0.04 7.28 7.14 2rqeA10 PHE 28 HE2 -0.06 -0.02 -0.09 -0.04 7.38 7.18 2rqeA10 PHE 28 HZ -0.02 -0.07 -0.11 -0.04 7.32 7.09 2rqeA10 ALA 29 H -0.61 0.49 0.39 -0.55 8.40 8.12 2rqeA10 ALA 29 HA -0.40 0.20 1.09 -0.75 4.34 4.47 2rqeA10 ALA 29 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 2rqeA10 PHE 30 H -0.26 0.68 0.27 -0.55 8.34 8.48 2rqeA10 PHE 30 HA -0.22 0.10 0.74 -0.75 4.62 4.49 2rqeA10 PHE 30 HB2 -0.64 0.08 -0.27 -0.04 3.15 2.28 2rqeA10 PHE 30 HB3 -0.71 -0.04 -0.01 -0.04 3.06 2.25 2rqeA10 PHE 30 HD2 -0.03 0.03 -0.40 -0.04 7.28 6.83 2rqeA10 PHE 30 HE2 -0.04 -0.02 -0.18 -0.04 7.38 7.11 2rqeA10 PHE 30 HZ -0.94 0.01 -0.20 -0.04 7.32 6.15 2rqeA10 HIS 31 H -0.15 0.33 0.03 -0.55 8.41 8.07 2rqeA10 HIS 31 HA 0.16 0.24 0.54 -0.75 4.63 4.82 2rqeA10 HIS 31 HB2 -0.35 -0.08 -0.10 -0.04 3.26 2.69 2rqeA10 HIS 31 HB3 -0.35 -0.01 0.16 -0.04 3.20 2.96 2rqeA10 HIS 31 HD2 -0.14 -0.08 -0.05 -0.04 6.97 6.66 2rqeA10 HIS 31 HE1 -0.00 0.10 -0.19 -0.04 7.75 7.61 2rqeA10 GLY 32 H 0.37 0.18 0.03 -0.55 8.43 8.47 2rqeA10 GLY 32 HA2 0.33 0.19 0.84 -0.51 4.01 4.86 2rqeA10 GLY 32 HA3 -0.41 0.03 0.28 -0.51 4.01 3.40 2rqeA10 LYS 33 H 0.12 0.23 0.15 -0.55 8.42 8.37 2rqeA10 LYS 33 HA -1.08 0.13 0.89 -0.75 4.32 3.50 2rqeA10 LYS 33 HB2 -0.02 0.33 0.12 -0.04 1.87 2.25 2rqeA10 LYS 33 HB3 -0.27 0.03 0.21 -0.04 1.79 1.72 2rqeA10 LYS 33 HG2 -0.01 0.07 -0.06 -0.04 1.46 1.42 2rqeA10 LYS 33 HG3 0.04 -0.27 -0.55 -0.04 1.46 0.64 2rqeA10 LYS 33 HD2 0.14 -0.03 -0.07 -0.04 1.69 1.69 2rqeA10 LYS 33 HD3 0.14 0.12 -0.05 -0.04 1.68 1.85 2rqeA10 LYS 33 HE2 0.06 0.04 -0.35 -0.04 2.99 2.70 2rqeA10 LYS 33 HE3 -0.00 0.00 -0.09 -0.04 2.99 2.86 2rqeA10 LEU 34 H -0.30 0.29 0.22 -0.55 8.37 8.04 2rqeA10 LEU 34 HA 0.11 0.16 0.92 -0.75 4.35 4.79 2rqeA10 LEU 34 HB2 0.12 -0.02 -0.17 -0.04 1.64 1.53 2rqeA10 LEU 34 HB3 -0.07 0.03 0.03 -0.04 1.64 1.59 2rqeA10 LEU 34 HG 0.11 -0.04 0.19 -0.04 1.64 1.87 2rqeA10 LEU 34 HD13 0.24 -0.03 0.02 -0.04 0.93 1.12 2rqeA10 LEU 34 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 2rqeA10 ASN 35 H 0.18 0.32 0.14 -0.55 8.53 8.63 2rqeA10 ASN 35 HA 0.20 0.02 0.31 -0.75 4.76 4.54 2rqeA10 ASN 35 HB2 0.02 0.20 0.04 -0.04 2.88 3.10 2rqeA10 ASN 35 HB3 0.05 0.01 0.20 -0.04 2.79 3.01 2rqeA10 ASN 35 HD21 0.04 0.01 0.01 -0.04 7.03 7.06 2rqeA10 ASN 35 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 2rqeA10 GLU 36 H 0.20 -0.04 -0.90 -0.55 8.60 7.32 2rqeA10 GLU 36 HA -0.01 0.10 0.56 -0.75 4.29 4.19 2rqeA10 GLU 36 HB2 -0.00 0.14 -0.18 -0.04 2.09 2.00 2rqeA10 GLU 36 HB3 -0.00 -0.09 -0.06 -0.04 1.99 1.80 2rqeA10 GLU 36 HG2 0.01 -0.05 -0.14 -0.04 2.34 2.12 2rqeA10 GLU 36 HG3 0.01 0.10 -0.12 -0.04 2.34 2.29 2rqeA10 GLU 37 H -0.08 0.18 0.09 -0.55 8.60 8.25 2rqeA10 GLU 37 HA 0.20 0.22 0.92 -0.75 4.29 4.87 2rqeA10 GLU 37 HB2 0.01 0.10 0.07 -0.04 2.09 2.23 2rqeA10 GLU 37 HB3 -0.40 -0.04 0.00 -0.04 1.99 1.52 2rqeA10 GLU 37 HG2 -0.23 -0.05 0.05 -0.04 2.34 2.07 2rqeA10 GLU 37 HG3 -0.07 0.00 -0.04 -0.04 2.34 2.19 2rqeA10 MET 38 H 0.20 0.17 0.17 -0.55 8.47 8.46 2rqeA10 MET 38 HA 0.08 0.19 0.66 -0.75 4.52 4.70 2rqeA10 MET 38 HB2 0.18 -0.01 0.05 -0.04 2.15 2.33 2rqeA10 MET 38 HB3 0.20 0.02 -0.00 -0.04 2.03 2.20 2rqeA10 MET 38 HG2 0.27 -0.04 -0.04 -0.04 2.63 2.78 2rqeA10 MET 38 HG3 0.52 0.01 0.01 -0.04 2.56 3.06 2rqeA10 MET 38 HE3 0.40 0.06 0.17 -0.04 2.10 2.69 2rqeA10 GLU 39 H 0.06 0.22 0.11 -0.55 8.60 8.45 2rqeA10 GLU 39 HA -0.03 0.18 0.86 -0.75 4.29 4.55 2rqeA10 GLU 39 HB2 -0.00 0.06 -0.15 -0.04 2.09 1.95 2rqeA10 GLU 39 HB3 -0.01 0.04 -0.06 -0.04 1.99 1.92 2rqeA10 GLU 39 HG2 -0.04 -0.17 0.14 -0.04 2.34 2.23 2rqeA10 GLU 39 HG3 -0.03 0.05 -0.01 -0.04 2.34 2.32 2rqeA10 GLY 40 H -0.08 0.17 0.10 -0.55 8.43 8.07 2rqeA10 GLY 40 HA2 -0.11 0.03 0.29 -0.51 4.01 3.71 2rqeA10 GLY 40 HA3 -0.06 0.08 0.31 -0.51 4.01 3.84 2rqeA10 LEU 41 H -0.26 -0.03 -0.44 -0.55 8.37 7.09 2rqeA10 LEU 41 HA -0.85 -0.05 0.21 -0.75 4.35 2.91 2rqeA10 LEU 41 HB2 -0.64 0.10 -0.13 -0.04 1.64 0.93 2rqeA10 LEU 41 HB3 -2.72 0.02 0.01 -0.04 1.64 -1.10 2rqeA10 LEU 41 HG -0.72 -0.07 -0.05 -0.04 1.64 0.76 2rqeA10 LEU 41 HD13 -0.33 -0.00 -0.11 -0.04 0.93 0.45 2rqeA10 LEU 41 HD23 -1.11 0.01 -0.05 -0.04 0.89 -0.31 2rqeA10 GLU 42 H 0.36 0.01 -0.07 -0.55 8.60 8.35 2rqeA10 GLU 42 HA 0.32 0.24 0.86 -0.75 4.29 4.97 2rqeA10 GLU 42 HB2 0.11 -0.05 0.07 -0.04 2.09 2.18 2rqeA10 GLU 42 HB3 0.10 0.16 -0.16 -0.04 1.99 2.04 2rqeA10 GLU 42 HG2 0.15 -0.09 -0.06 -0.04 2.34 2.30 2rqeA10 GLU 42 HG3 0.18 -0.01 -0.49 -0.04 2.34 1.97 2rqeA10 ALA 43 H 0.06 0.17 0.08 -0.55 8.40 8.15 2rqeA10 ALA 43 HA -0.27 0.04 0.53 -0.75 4.34 3.88 2rqeA10 ALA 43 HB3 -0.31 0.02 0.08 -0.04 1.41 1.17 2rqeA10 GLY 44 H 0.24 0.20 0.04 -0.55 8.43 8.36 2rqeA10 GLY 44 HA2 0.14 0.05 0.22 -0.51 4.01 3.92 2rqeA10 GLY 44 HA3 0.18 -0.15 0.21 -0.51 4.01 3.73 2rqeA10 HIS 45 H 0.05 0.06 -0.10 -0.55 8.41 7.87 2rqeA10 HIS 45 HA -0.05 0.24 0.85 -0.75 4.63 4.92 2rqeA10 HIS 45 HB2 -0.37 -0.10 0.15 -0.04 3.26 2.90 2rqeA10 HIS 45 HB3 -0.64 -0.04 0.14 -0.04 3.20 2.61 2rqeA10 HIS 45 HD2 -0.17 -0.03 -0.05 -0.04 6.97 6.68 2rqeA10 HIS 45 HE1 -0.05 0.00 -0.01 -0.04 7.75 7.65 2rqeA10 TRP 46 H -0.18 0.36 0.29 -0.55 7.97 7.89 2rqeA10 TRP 46 HA 0.01 0.05 0.38 -0.75 4.62 4.30 2rqeA10 TRP 46 HB2 0.26 -0.24 0.09 -0.04 3.23 3.29 2rqeA10 TRP 46 HB3 0.16 -0.00 -0.00 -0.04 3.23 3.35 2rqeA10 TRP 46 HD1 0.04 0.04 -0.04 -0.04 7.22 7.23 2rqeA10 TRP 46 HE1 0.01 -0.05 -0.23 -0.04 10.20 9.88 2rqeA10 TRP 46 HE3 -0.05 -0.21 -0.33 -0.04 7.59 6.97 2rqeA10 TRP 46 HZ2 -0.00 -0.04 -0.16 -0.04 7.44 7.20 2rqeA10 TRP 46 HZ3 -0.22 0.09 -0.18 -0.04 7.13 6.78 2rqeA10 TRP 46 HH2 -0.01 0.05 -0.22 -0.04 7.19 6.97 2rqeA10 SER 47 H 0.08 0.10 0.12 -0.55 8.46 8.21 2rqeA10 SER 47 HA -0.86 0.15 0.67 -0.75 4.49 3.70 2rqeA10 SER 47 HB2 -0.10 -0.05 0.02 -0.04 3.95 3.78 2rqeA10 SER 47 HB3 -0.51 0.24 -0.18 -0.04 3.93 3.43 2rqeA10 ARG 48 H -0.20 0.37 0.28 -0.55 8.46 8.36 2rqeA10 ARG 48 HA -0.14 0.11 0.52 -0.75 4.34 4.08 2rqeA10 ARG 48 HB2 -0.46 -0.01 -0.38 -0.04 1.90 1.01 2rqeA10 ARG 48 HB3 -0.82 -0.06 -0.12 -0.04 1.80 0.76 2rqeA10 ARG 48 HG2 -0.10 0.01 0.17 -0.04 1.67 1.71 2rqeA10 ARG 48 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 2rqeA10 ARG 48 HD2 -0.73 -0.04 -0.11 -0.04 3.22 2.30 2rqeA10 ARG 48 HD3 -0.18 -0.05 -0.18 -0.04 3.22 2.77 2rqeA10 ASP 49 H -0.13 0.22 0.08 -0.55 8.40 8.03 2rqeA10 ASP 49 HA -0.19 0.18 1.05 -0.75 4.63 4.92 2rqeA10 ASP 49 HB2 -0.09 0.02 0.02 -0.04 2.71 2.62 2rqeA10 ASP 49 HB3 -0.06 -0.04 0.03 -0.04 2.70 2.59 2rqeA10 ILE 50 H -0.11 0.32 0.09 -0.55 8.25 8.00 2rqeA10 ILE 50 HA 0.11 0.08 0.66 -0.75 4.18 4.28 2rqeA10 ILE 50 HB 0.47 -0.08 0.08 -0.04 1.89 2.32 2rqeA10 ILE 50 HG12 -0.06 -0.07 -0.13 -0.04 1.49 1.19 2rqeA10 ILE 50 HG13 0.33 0.04 -0.15 -0.04 1.21 1.39 2rqeA10 ILE 50 HG23 0.41 -0.05 -0.06 -0.04 0.93 1.19 2rqeA10 ILE 50 HD13 0.13 0.01 -0.07 -0.04 0.88 0.91 2rqeA10 THR 51 H 0.14 0.22 0.21 -0.55 8.28 8.30 2rqeA10 THR 51 HA 0.23 0.14 0.81 -0.75 4.39 4.82 2rqeA10 THR 51 HB 0.11 0.03 0.26 -0.04 4.32 4.68 2rqeA10 THR 51 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.19 2rqeA10 LYS 52 H 0.50 0.07 -0.62 -0.55 8.42 7.82 2rqeA10 LYS 52 HA 0.04 0.08 0.31 -0.75 4.32 3.99 2rqeA10 LYS 52 HB2 0.07 -0.11 -0.44 -0.04 1.87 1.36 2rqeA10 LYS 52 HB3 -0.03 0.07 -0.06 -0.04 1.79 1.73 2rqeA10 LYS 52 HG2 0.01 -0.05 0.19 -0.04 1.46 1.57 2rqeA10 LYS 52 HG3 0.06 0.19 0.25 -0.04 1.46 1.92 2rqeA10 LYS 52 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 2rqeA10 LYS 52 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 2rqeA10 LYS 52 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.90 2rqeA10 LYS 52 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 2rqeA10 PRO 53 HA -0.80 0.01 0.25 -0.51 4.44 3.40 2rqeA10 PRO 53 HB2 -0.63 -0.05 -0.34 -0.04 2.28 1.22 2rqeA10 PRO 53 HB3 -1.95 -0.03 -0.19 -0.04 2.02 -0.18 2rqeA10 PRO 53 HG2 -0.40 0.02 -0.07 -0.04 2.03 1.53 2rqeA10 PRO 53 HG3 -0.61 0.08 -0.06 -0.04 2.03 1.40 2rqeA10 PRO 53 HD2 -0.31 0.15 0.15 -0.04 3.68 3.63 2rqeA10 PRO 53 HD3 -1.00 0.14 0.00 -0.04 3.65 2.75 2rqeA10 LYS 54 H -0.26 0.66 0.11 -0.55 8.42 8.38 2rqeA10 LYS 54 HA -0.11 0.11 0.82 -0.75 4.32 4.38 2rqeA10 LYS 54 HB2 -0.03 0.11 -0.09 -0.04 1.87 1.82 2rqeA10 LYS 54 HB3 -0.03 -0.06 0.23 -0.04 1.79 1.89 2rqeA10 LYS 54 HG2 -0.05 -0.03 -0.04 -0.04 1.46 1.29 2rqeA10 LYS 54 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 2rqeA10 LYS 54 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.53 2rqeA10 LYS 54 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 2rqeA10 LYS 54 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 2rqeA10 LYS 54 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.81 2rqeA10 ASN 55 H -0.09 0.20 0.11 -0.55 8.53 8.20 2rqeA10 ASN 55 HA -0.06 0.06 0.33 -0.75 4.76 4.34 2rqeA10 ASN 55 HB2 -0.05 0.04 -0.44 -0.04 2.88 2.40 2rqeA10 ASN 55 HB3 -0.05 -0.00 0.35 -0.04 2.79 3.05 2rqeA10 ASN 55 HD21 -0.03 -0.01 0.14 -0.04 7.03 7.09 2rqeA10 ASN 55 HD22 -0.03 0.01 0.04 -0.04 7.74 7.72 2rqeA10 GLY 56 H -0.14 0.05 -0.19 -0.55 8.43 7.61 2rqeA10 GLY 56 HA2 -0.12 0.02 0.29 -0.51 4.01 3.70 2rqeA10 GLY 56 HA3 -0.07 0.21 0.65 -0.51 4.01 4.30 2rqeA10 ARG 57 H -0.12 0.30 -0.77 -0.55 8.46 7.31 2rqeA10 ARG 57 HA -0.14 0.10 0.94 -0.75 4.34 4.49 2rqeA10 ARG 57 HB2 -0.01 0.01 -0.19 -0.04 1.90 1.67 2rqeA10 ARG 57 HB3 0.03 0.05 0.11 -0.04 1.80 1.96 2rqeA10 ARG 57 HG2 0.00 0.00 -0.12 -0.04 1.67 1.52 2rqeA10 ARG 57 HG3 -0.03 -0.08 -0.50 -0.04 1.67 1.01 2rqeA10 ARG 57 HD2 -0.04 0.04 -0.10 -0.04 3.22 3.08 2rqeA10 ARG 57 HD3 -0.01 -0.04 -0.10 -0.04 3.22 3.03 2rqeA10 TRP 58 H 0.19 0.38 0.18 -0.55 7.97 8.18 2rqeA10 TRP 58 HA 0.00 0.03 0.67 -0.75 4.62 4.56 2rqeA10 TRP 58 HB2 -0.48 -0.03 0.18 -0.04 3.23 2.86 2rqeA10 TRP 58 HB3 -0.04 0.07 -0.03 -0.04 3.23 3.19 2rqeA10 TRP 58 HD1 -0.19 0.15 -0.08 -0.04 7.22 7.06 2rqeA10 TRP 58 HE1 0.24 -0.18 0.01 -0.04 10.20 10.22 2rqeA10 TRP 58 HE3 0.13 0.07 -0.31 -0.04 7.59 7.44 2rqeA10 TRP 58 HZ2 0.20 0.15 -0.48 -0.04 7.44 7.27 2rqeA10 TRP 58 HZ3 0.10 -0.01 -0.43 -0.04 7.13 6.76 2rqeA10 TRP 58 HH2 0.11 0.11 -0.58 -0.04 7.19 6.79 2rqeA10 ILE 59 H 0.10 0.24 0.29 -0.55 8.25 8.33 2rqeA10 ILE 59 HA 0.12 0.08 0.88 -0.75 4.18 4.49 2rqeA10 ILE 59 HB 0.03 0.02 0.07 -0.04 1.89 1.96 2rqeA10 ILE 59 HG12 0.01 -0.05 -0.15 -0.04 1.49 1.26 2rqeA10 ILE 59 HG13 0.01 0.03 -0.28 -0.04 1.21 0.93 2rqeA10 ILE 59 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.73 2rqeA10 ILE 59 HD13 -0.02 0.05 0.01 -0.04 0.88 0.88 2rqeA10 PHE 60 H 0.15 0.20 0.01 -0.55 8.34 8.14 2rqeA10 PHE 60 HA -0.04 0.18 0.85 -0.75 4.62 4.86 2rqeA10 PHE 60 HB2 0.08 0.02 -0.19 -0.04 3.15 3.02 2rqeA10 PHE 60 HB3 -0.03 0.17 0.05 -0.04 3.06 3.20 2rqeA10 PHE 60 HD2 -0.54 0.02 -0.09 -0.04 7.28 6.63 2rqeA10 PHE 60 HE2 -0.81 -0.01 -0.12 -0.04 7.38 6.40 2rqeA10 PHE 60 HZ -0.36 0.00 -0.12 -0.04 7.32 6.80 2rqeA10 ARG 61 H -0.72 0.26 0.14 -0.55 8.46 7.58 2rqeA10 ARG 61 HA -0.59 0.24 1.11 -0.75 4.34 4.35 2rqeA10 ARG 61 HB2 -0.29 0.01 0.08 -0.04 1.90 1.66 2rqeA10 ARG 61 HB3 -0.29 0.08 0.04 -0.04 1.80 1.60 2rqeA10 ARG 61 HG2 -0.16 0.01 -0.11 -0.04 1.67 1.37 2rqeA10 ARG 61 HG3 -0.21 0.05 -0.26 -0.04 1.67 1.20 2rqeA10 ARG 61 HD2 -0.09 -0.07 -0.50 -0.04 3.22 2.52 2rqeA10 ARG 61 HD3 -0.15 0.02 -0.14 -0.04 3.22 2.91 2rqeA10 ASP 62 H -0.61 0.66 0.34 -0.55 8.40 8.25 2rqeA10 ASP 62 HA -0.49 0.26 0.85 -0.75 4.63 4.49 2rqeA10 ASP 62 HB2 -0.69 0.06 0.07 -0.04 2.71 2.11 2rqeA10 ASP 62 HB3 -0.28 -0.27 0.13 -0.04 2.70 2.25 2rqeA10 ARG 63 H -0.10 0.07 0.20 -0.55 8.46 8.08 2rqeA10 ARG 63 HA -0.08 0.42 0.92 -0.75 4.34 4.85 2rqeA10 ARG 63 HB2 -0.08 -0.03 -0.17 -0.04 1.90 1.58 2rqeA10 ARG 63 HB3 -0.03 -0.00 0.06 -0.04 1.80 1.79 2rqeA10 ARG 63 HG2 -0.03 0.09 0.23 -0.04 1.67 1.92 2rqeA10 ARG 63 HG3 -0.06 0.03 0.14 -0.04 1.67 1.73 2rqeA10 ARG 63 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.15 2rqeA10 ARG 63 HD3 -0.02 -0.00 0.06 -0.04 3.22 3.21 2rqeA10 ASN 64 H 0.04 -0.16 0.10 -0.55 8.53 7.96 2rqeA10 ASN 64 HA 0.07 0.32 0.73 -0.75 4.76 5.13 2rqeA10 ASN 64 HB2 0.13 0.07 0.11 -0.04 2.88 3.14 2rqeA10 ASN 64 HB3 0.11 0.04 -0.12 -0.04 2.79 2.78 2rqeA10 ASN 64 HD21 0.13 -0.28 0.07 -0.04 7.03 6.91 2rqeA10 ASN 64 HD22 0.51 0.02 -0.04 -0.04 7.74 8.19 2rqeA10 ALA 65 H 0.08 -0.13 -0.16 -0.55 8.40 7.64 2rqeA10 ALA 65 HA 0.38 0.16 0.57 -0.75 4.34 4.69 2rqeA10 ALA 65 HB3 0.12 -0.03 -0.23 -0.04 1.41 1.23 2rqeA10 ALA 66 H 0.12 0.25 0.01 -0.55 8.40 8.23 2rqeA10 ALA 66 HA 0.04 0.09 0.72 -0.75 4.34 4.43 2rqeA10 ALA 66 HB3 0.03 0.09 0.12 -0.04 1.41 1.61 2rqeA10 LEU 67 H 0.05 0.44 -0.04 -0.55 8.37 8.28 2rqeA10 LEU 67 HA 0.07 0.19 0.86 -0.75 4.35 4.71 2rqeA10 LEU 67 HB2 0.10 -0.08 0.09 -0.04 1.64 1.71 2rqeA10 LEU 67 HB3 0.13 -0.05 -0.23 -0.04 1.64 1.45 2rqeA10 LEU 67 HG 0.10 -0.04 -0.12 -0.04 1.64 1.54 2rqeA10 LEU 67 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 2rqeA10 LEU 67 HD23 0.09 -0.00 -0.39 -0.04 0.89 0.55 2rqeA10 LYS 68 H 0.09 0.17 0.14 -0.55 8.42 8.27 2rqeA10 LYS 68 HA 0.19 0.18 0.63 -0.75 4.32 4.57 2rqeA10 LYS 68 HB2 0.14 0.03 0.02 -0.04 1.87 2.02 2rqeA10 LYS 68 HB3 0.10 0.09 -0.13 -0.04 1.79 1.81 2rqeA10 LYS 68 HG2 0.07 -0.07 -0.01 -0.04 1.46 1.41 2rqeA10 LYS 68 HG3 0.06 0.05 -0.09 -0.04 1.46 1.44 2rqeA10 LYS 68 HD2 0.04 0.05 -0.25 -0.04 1.69 1.50 2rqeA10 LYS 68 HD3 0.05 -0.06 -0.15 -0.04 1.68 1.48 2rqeA10 LYS 68 HE2 0.04 0.02 -0.05 -0.04 2.99 2.95 2rqeA10 LYS 68 HE3 0.02 0.00 -0.06 -0.04 2.99 2.92 2rqeA10 ILE 69 H 0.37 0.17 0.11 -0.55 8.25 8.35 2rqeA10 ILE 69 HA 0.13 -0.01 0.33 -0.75 4.18 3.88 2rqeA10 ILE 69 HB -0.03 -0.03 0.12 -0.04 1.89 1.91 2rqeA10 ILE 69 HG12 0.39 -0.03 0.14 -0.04 1.49 1.95 2rqeA10 ILE 69 HG13 -0.60 -0.03 0.02 -0.04 1.21 0.56 2rqeA10 ILE 69 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.78 2rqeA10 ILE 69 HD13 0.08 -0.03 -0.23 -0.04 0.88 0.66 2rqeA10 GLY 70 H 0.08 0.20 0.29 -0.55 8.43 8.45 2rqeA10 GLY 70 HA2 0.05 0.00 0.44 -0.51 4.01 3.99 2rqeA10 GLY 70 HA3 0.05 0.18 0.99 -0.51 4.01 4.71 2rqeA10 ASP 71 H 0.08 0.31 0.15 -0.55 8.40 8.39 2rqeA10 ASP 71 HA 0.08 0.12 0.50 -0.75 4.63 4.58 2rqeA10 ASP 71 HB2 0.09 0.03 0.20 -0.04 2.71 3.00 2rqeA10 ASP 71 HB3 0.10 -0.01 0.22 -0.04 2.70 2.97 2rqeA10 LYS 72 H 0.09 0.18 0.30 -0.55 8.42 8.44 2rqeA10 LYS 72 HA 0.02 0.17 0.79 -0.75 4.32 4.54 2rqeA10 LYS 72 HB2 0.15 -0.03 -0.08 -0.04 1.87 1.87 2rqeA10 LYS 72 HB3 -0.23 -0.02 -0.02 -0.04 1.79 1.48 2rqeA10 LYS 72 HG2 0.05 -0.05 -0.03 -0.04 1.46 1.39 2rqeA10 LYS 72 HG3 0.05 0.10 0.22 -0.04 1.46 1.79 2rqeA10 LYS 72 HD2 0.10 0.15 -0.14 -0.04 1.69 1.76 2rqeA10 LYS 72 HD3 0.19 -0.05 -0.06 -0.04 1.68 1.72 2rqeA10 LYS 72 HE2 0.09 -0.06 -0.01 -0.04 2.99 2.97 2rqeA10 LYS 72 HE3 0.07 0.07 0.02 -0.04 2.99 3.10 2rqeA10 ILE 73 H -0.34 0.36 0.28 -0.55 8.25 8.00 2rqeA10 ILE 73 HA -0.00 0.09 0.81 -0.75 4.18 4.33 2rqeA10 ILE 73 HB 0.36 0.02 0.03 -0.04 1.89 2.25 2rqeA10 ILE 73 HG12 0.28 0.08 0.04 -0.04 1.49 1.85 2rqeA10 ILE 73 HG13 0.14 -0.10 -0.76 -0.04 1.21 0.45 2rqeA10 ILE 73 HG23 0.36 0.06 -0.09 -0.04 0.93 1.22 2rqeA10 ILE 73 HD13 0.13 -0.01 -0.14 -0.04 0.88 0.82 2rqeA10 TYR 74 H 0.33 0.26 -0.02 -0.55 8.29 8.32 2rqeA10 TYR 74 HA 0.30 -0.01 0.35 -0.75 4.56 4.44 2rqeA10 TYR 74 HB2 0.16 -0.11 0.10 -0.04 3.06 3.17 2rqeA10 TYR 74 HB3 0.09 0.41 0.09 -0.04 2.98 3.53 2rqeA10 TYR 74 HD2 0.05 0.20 -0.14 -0.04 7.15 7.22 2rqeA10 TYR 74 HE2 0.04 -0.03 -0.16 -0.04 6.85 6.67 2rqeA10 PHE 75 H 0.87 0.17 0.09 -0.55 8.34 8.92 2rqeA10 PHE 75 HA 0.50 0.14 0.60 -0.75 4.62 5.10 2rqeA10 PHE 75 HB2 0.19 0.31 0.47 -0.04 3.15 4.09 2rqeA10 PHE 75 HB3 0.31 -0.16 -0.02 -0.04 3.06 3.14 2rqeA10 PHE 75 HD2 0.15 0.03 -0.42 -0.04 7.28 7.00 2rqeA10 PHE 75 HE2 -0.77 -0.01 -0.19 -0.04 7.38 6.36 2rqeA10 PHE 75 HZ -0.52 0.02 -0.19 -0.04 7.32 6.58 2rqeA10 TRP 76 H 0.16 0.40 0.25 -0.55 7.97 8.24 2rqeA10 TRP 76 HA -0.22 0.11 0.67 -0.75 4.62 4.43 2rqeA10 TRP 76 HB2 0.02 0.17 0.11 -0.04 3.23 3.48 2rqeA10 TRP 76 HB3 0.02 -0.00 -0.01 -0.04 3.23 3.20 2rqeA10 TRP 76 HD1 0.16 -0.25 -0.06 -0.04 7.22 7.04 2rqeA10 TRP 76 HE1 0.10 0.12 0.07 -0.04 10.20 10.46 2rqeA10 TRP 76 HE3 0.21 0.08 -0.16 -0.04 7.59 7.68 2rqeA10 TRP 76 HZ2 0.00 -0.00 -0.95 -0.04 7.44 6.44 2rqeA10 TRP 76 HZ3 0.27 -0.00 -0.12 -0.04 7.13 7.23 2rqeA10 TRP 76 HH2 -0.02 0.05 -0.15 -0.04 7.19 7.04 2rqeA10 THR 77 H 0.06 0.24 0.24 -0.55 8.28 8.27 2rqeA10 THR 77 HA -0.21 0.14 0.86 -0.75 4.39 4.42 2rqeA10 THR 77 HB 0.11 0.09 0.07 -0.04 4.32 4.55 2rqeA10 THR 77 HG23 -0.23 0.08 -0.09 -0.04 1.22 0.94 2rqeA10 PHE 78 H -0.04 0.19 0.19 -0.55 8.34 8.12 2rqeA10 PHE 78 HA 0.06 0.29 1.15 -0.75 4.62 5.36 2rqeA10 PHE 78 HB2 -0.12 -0.06 -0.03 -0.04 3.15 2.90 2rqeA10 PHE 78 HB3 -0.06 -0.00 -0.09 -0.04 3.06 2.87 2rqeA10 PHE 78 HD2 0.12 -0.02 -0.12 -0.04 7.28 7.22 2rqeA10 PHE 78 HE2 0.21 0.01 -0.07 -0.04 7.38 7.49 2rqeA10 PHE 78 HZ 0.10 0.01 -0.07 -0.04 7.32 7.31 2rqeA10 VAL 79 H -0.08 0.69 0.43 -0.55 8.24 8.72 2rqeA10 VAL 79 HA -0.01 0.39 0.87 -0.75 4.13 4.63 2rqeA10 VAL 79 HB 0.02 -0.18 0.11 -0.04 2.12 2.03 2rqeA10 VAL 79 HG13 -0.53 0.03 0.02 -0.04 0.97 0.45 2rqeA10 VAL 79 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.79 2rqeA10 ILE 80 H 0.12 0.27 0.23 -0.55 8.25 8.33 2rqeA10 ILE 80 HA 0.14 0.04 0.81 -0.75 4.18 4.43 2rqeA10 ILE 80 HB 0.10 -0.04 0.12 -0.04 1.89 2.03 2rqeA10 ILE 80 HG12 0.13 0.09 -0.00 -0.04 1.49 1.67 2rqeA10 ILE 80 HG13 0.15 -0.06 -0.77 -0.04 1.21 0.49 2rqeA10 ILE 80 HG23 0.08 0.01 -0.13 -0.04 0.93 0.84 2rqeA10 ILE 80 HD13 0.09 0.02 -0.12 -0.04 0.88 0.83 2rqeA10 LYS 81 H 0.25 0.14 0.12 -0.55 8.42 8.37 2rqeA10 LYS 81 HA 0.07 0.27 0.97 -0.75 4.32 4.88 2rqeA10 LYS 81 HB2 -0.67 -0.10 -0.15 -0.04 1.87 0.90 2rqeA10 LYS 81 HB3 -0.07 0.02 -0.00 -0.04 1.79 1.70 2rqeA10 LYS 81 HG2 -0.13 0.11 -0.28 -0.04 1.46 1.12 2rqeA10 LYS 81 HG3 -0.47 -0.13 -0.45 -0.04 1.46 0.37 2rqeA10 LYS 81 HD2 -0.41 -0.05 -0.15 -0.04 1.69 1.04 2rqeA10 LYS 81 HD3 -0.08 0.03 -0.25 -0.04 1.68 1.33 2rqeA10 LYS 81 HE2 -0.19 0.08 -0.08 -0.04 2.99 2.76 2rqeA10 LYS 81 HE3 -0.35 -0.01 -0.14 -0.04 2.99 2.45 2rqeA10 ASP 82 H 0.02 0.38 0.13 -0.55 8.40 8.39 2rqeA10 ASP 82 HA 0.02 0.09 0.31 -0.75 4.63 4.30 2rqeA10 ASP 82 HB2 -0.02 -0.07 -0.31 -0.04 2.71 2.27 2rqeA10 ASP 82 HB3 0.01 0.08 0.15 -0.04 2.70 2.90 2rqeA10 GLY 83 H 0.05 -0.01 -0.61 -0.55 8.43 7.32 2rqeA10 GLY 83 HA2 0.03 -0.03 0.13 -0.51 4.01 3.63 2rqeA10 GLY 83 HA3 0.02 0.09 0.30 -0.51 4.01 3.90 2rqeA10 LEU 84 H 0.02 0.30 -0.32 -0.55 8.37 7.82 2rqeA10 LEU 84 HA -0.09 0.20 0.80 -0.75 4.35 4.51 2rqeA10 LEU 84 HB2 0.07 0.07 0.12 -0.04 1.64 1.86 2rqeA10 LEU 84 HB3 -0.43 0.03 -0.06 -0.04 1.64 1.14 2rqeA10 LEU 84 HG 0.00 0.13 -0.11 -0.04 1.64 1.62 2rqeA10 LEU 84 HD13 0.13 -0.03 -0.06 -0.04 0.93 0.92 2rqeA10 LEU 84 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 2rqeA10 GLY 85 H -0.10 -0.17 0.08 -0.55 8.43 7.69 2rqeA10 GLY 85 HA2 -0.03 0.07 0.53 -0.51 4.01 4.07 2rqeA10 GLY 85 HA3 -0.12 0.23 0.70 -0.51 4.01 4.31 2rqeA10 TYR 86 H 0.00 0.43 0.21 -0.55 8.29 8.38 2rqeA10 TYR 86 HA -0.08 0.25 0.75 -0.75 4.56 4.74 2rqeA10 TYR 86 HB2 0.10 -0.11 -0.09 -0.04 3.06 2.92 2rqeA10 TYR 86 HB3 0.06 -0.01 -0.09 -0.04 2.98 2.90 2rqeA10 TYR 86 HD2 0.09 -0.08 -0.07 -0.04 7.15 7.05 2rqeA10 TYR 86 HE2 -0.02 0.04 -0.06 -0.04 6.85 6.77 2rqeA10 ARG 87 H 0.03 0.25 0.09 -0.55 8.46 8.28 2rqeA10 ARG 87 HA -0.16 0.12 0.81 -0.75 4.34 4.36 2rqeA10 ARG 87 HB2 -1.25 -0.03 0.02 -0.04 1.90 0.60 2rqeA10 ARG 87 HB3 -0.27 -0.05 -0.00 -0.04 1.80 1.43 2rqeA10 ARG 87 HG2 0.20 0.18 0.01 -0.04 1.67 2.02 2rqeA10 ARG 87 HG3 0.54 -0.10 -0.06 -0.04 1.67 2.01 2rqeA10 ARG 87 HD2 0.06 -0.05 -0.25 -0.04 3.22 2.94 2rqeA10 ARG 87 HD3 0.22 -0.04 -0.09 -0.04 3.22 3.27 2rqeA10 GLN 88 H 0.04 0.21 0.24 -0.55 8.47 8.42 2rqeA10 GLN 88 HA 0.08 0.28 0.71 -0.75 4.36 4.67 2rqeA10 GLN 88 HB2 0.04 0.02 0.13 -0.04 2.15 2.30 2rqeA10 GLN 88 HB3 0.10 -0.18 0.13 -0.04 2.02 2.03 2rqeA10 GLN 88 HG2 0.34 -0.09 0.07 -0.04 2.40 2.68 2rqeA10 GLN 88 HG3 0.21 -0.07 0.23 -0.04 2.39 2.72 2rqeA10 GLN 88 HE21 0.00 0.48 -0.01 -0.04 6.97 7.40 2rqeA10 GLN 88 HE22 0.05 0.00 0.21 -0.04 7.69 7.92 2rqeA10 ASP 89 H 0.09 0.20 0.24 -0.55 8.40 8.39 2rqeA10 ASP 89 HA 0.09 0.19 0.82 -0.75 4.63 4.97 2rqeA10 ASP 89 HB2 -0.05 -0.01 0.14 -0.04 2.71 2.75 2rqeA10 ASP 89 HB3 0.00 0.10 -0.11 -0.04 2.70 2.65 2rqeA10 ASN 90 H -0.06 0.17 0.10 -0.55 8.53 8.20 2rqeA10 ASN 90 HA -0.10 0.04 0.39 -0.75 4.76 4.33 2rqeA10 ASN 90 HB2 -0.11 -0.07 -0.31 -0.04 2.88 2.36 2rqeA10 ASN 90 HB3 -0.33 0.10 0.34 -0.04 2.79 2.85 2rqeA10 ASN 90 HD21 -0.08 -0.05 0.05 -0.04 7.03 6.91 2rqeA10 ASN 90 HD22 -0.09 0.00 0.03 -0.04 7.74 7.64 2rqeA10 GLY 91 H -0.16 0.29 -0.89 -0.55 8.43 7.12 2rqeA10 GLY 91 HA2 -0.10 -0.03 0.44 -0.51 4.01 3.81 2rqeA10 GLY 91 HA3 0.10 -0.02 0.30 -0.51 4.01 3.88 2rqeA10 GLU 92 H -1.86 0.10 -0.04 -0.55 8.60 6.25 2rqeA10 GLU 92 HA -0.19 0.17 0.65 -0.75 4.29 4.17 2rqeA10 GLU 92 HB2 -0.05 0.29 -0.01 -0.04 2.09 2.27 2rqeA10 GLU 92 HB3 -0.39 -0.07 -0.05 -0.04 1.99 1.44 2rqeA10 GLU 92 HG2 -0.14 -0.06 -0.24 -0.04 2.34 1.86 2rqeA10 GLU 92 HG3 0.11 -0.01 0.03 -0.04 2.34 2.44 2rqeA10 TRP 93 H -0.15 0.51 0.28 -0.55 7.97 8.06 2rqeA10 TRP 93 HA 0.01 0.13 0.75 -0.75 4.62 4.75 2rqeA10 TRP 93 HB2 0.07 -0.10 0.01 -0.04 3.23 3.17 2rqeA10 TRP 93 HB3 0.05 0.07 -0.02 -0.04 3.23 3.29 2rqeA10 TRP 93 HD1 0.04 0.01 0.12 -0.04 7.22 7.34 2rqeA10 TRP 93 HE1 0.01 -0.02 0.07 -0.04 10.20 10.23 2rqeA10 TRP 93 HE3 0.28 -0.01 -0.30 -0.04 7.59 7.52 2rqeA10 TRP 93 HZ2 -0.05 0.05 0.06 -0.04 7.44 7.46 2rqeA10 TRP 93 HZ3 -0.05 -0.17 -0.11 -0.04 7.13 6.76 2rqeA10 TRP 93 HH2 -0.23 0.09 -0.03 -0.04 7.19 6.98 2rqeA10 THR 94 H 0.14 0.19 0.13 -0.55 8.28 8.19 2rqeA10 THR 94 HA 0.07 0.13 0.85 -0.75 4.39 4.69 2rqeA10 THR 94 HB 0.08 -0.02 0.06 -0.04 4.32 4.40 2rqeA10 THR 94 HG23 0.06 0.04 -0.03 -0.04 1.22 1.26 2rqeA10 VAL 95 H 0.09 0.34 -0.07 -0.55 8.24 8.05 2rqeA10 VAL 95 HA 0.10 0.08 0.34 -0.75 4.13 3.90 2rqeA10 VAL 95 HB 0.10 -0.25 0.13 -0.04 2.12 2.06 2rqeA10 VAL 95 HG13 0.13 0.02 -0.22 -0.04 0.97 0.86 2rqeA10 VAL 95 HG23 0.10 -0.01 -0.14 -0.04 0.95 0.86 2rqeA10 GLU 96 H 0.09 0.18 0.26 -0.55 8.60 8.59 2rqeA10 GLU 96 HA 0.06 0.18 0.86 -0.75 4.29 4.64 2rqeA10 GLU 96 HB2 0.07 -0.00 0.05 -0.04 2.09 2.17 2rqeA10 GLU 96 HB3 0.05 -0.02 0.16 -0.04 1.99 2.13 2rqeA10 GLU 96 HG2 0.07 0.00 -0.76 -0.04 2.34 1.61 2rqeA10 GLU 96 HG3 0.08 0.08 -0.05 -0.04 2.34 2.41 2rqeA10 GLY 97 H 0.11 0.00 0.05 -0.55 8.43 8.05 2rqeA10 GLY 97 HA2 0.10 0.27 0.93 -0.51 4.01 4.80 2rqeA10 GLY 97 HA3 0.09 -0.00 0.30 -0.51 4.01 3.89 2rqeA10 PHE 98 H 0.15 0.27 0.20 -0.55 8.34 8.42 2rqeA10 PHE 98 HA 0.01 0.29 0.74 -0.75 4.62 4.91 2rqeA10 PHE 98 HB2 0.01 -0.02 -0.24 -0.04 3.15 2.86 2rqeA10 PHE 98 HB3 0.00 -0.01 -0.07 -0.04 3.06 2.95 2rqeA10 PHE 98 HD2 0.02 0.10 0.13 -0.04 7.28 7.49 2rqeA10 PHE 98 HE2 0.06 -0.15 0.08 -0.04 7.38 7.32 2rqeA10 PHE 98 HZ 0.08 -0.02 0.05 -0.04 7.32 7.39 2rqeA10 VAL 99 H -0.50 0.50 0.16 -0.55 8.24 7.84 2rqeA10 VAL 99 HA -0.06 0.16 0.52 -0.75 4.13 4.00 2rqeA10 VAL 99 HB -0.13 -0.02 -0.07 -0.04 2.12 1.86 2rqeA10 VAL 99 HG13 -0.05 0.03 0.04 -0.04 0.97 0.96 2rqeA10 VAL 99 HG23 -0.11 -0.06 -0.51 -0.04 0.95 0.23 2rqeA10 ASP 100 H -0.12 0.26 0.11 -0.55 8.40 8.10 2rqeA10 ASP 100 HA -0.27 0.10 0.78 -0.75 4.63 4.48 2rqeA10 ASP 100 HB2 -0.11 -0.01 0.06 -0.04 2.71 2.61 2rqeA10 ASP 100 HB3 -0.19 0.03 -0.01 -0.04 2.70 2.49 2rqeA10 GLU 101 H -0.17 0.17 0.03 -0.55 8.60 8.09 2rqeA10 GLU 101 HA -0.10 0.13 0.51 -0.75 4.29 4.07 2rqeA10 GLU 101 HB2 -0.11 -0.06 0.06 -0.04 2.09 1.93 2rqeA10 GLU 101 HB3 -0.09 0.05 0.18 -0.04 1.99 2.09 2rqeA10 GLU 101 HG2 -0.09 0.03 0.02 -0.04 2.34 2.26 2rqeA10 GLU 101 HG3 -0.12 -0.01 -0.01 -0.04 2.34 2.15 2rqeA10 ALA 102 H -0.09 0.49 -0.47 -0.55 8.40 7.78 2rqeA10 ALA 102 HA -0.05 0.17 0.34 -0.75 4.34 4.04 2rqeA10 ALA 102 HB3 -0.06 0.03 -0.11 -0.04 1.41 1.23