============================================================================= 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 3.481 2.425 -3.994 -99.200 -91.000 HIS 12 0.900 11.969 -9.442 -33.469 -99.200 -91.000 PHE 25 1.000 12.481 1.334 -5.353 -99.200 -91.000 PHE 28 1.000 14.162 -4.564 -10.668 -99.200 -91.000 PHE 30 1.000 12.777 -10.184 -14.895 -99.200 -91.000 HIS 31 0.900 14.674 -16.351 -10.165 -99.200 -91.000 HIS 45 0.900 13.138 -21.559 -17.511 -99.200 -91.000 TRP 46 1.040 13.480 -14.860 -18.006 -99.200 -91.000 TRP6 46 1.020 11.200 -14.272 -18.147 -99.200 -91.000 TRP 58 1.040 16.144 0.461 -9.996 -99.200 -91.000 TRP6 58 1.020 18.167 0.008 -8.870 -99.200 -91.000 PHE 60 1.000 16.789 -9.045 -16.847 -99.200 -91.000 TYR 74 0.840 0.559 -15.515 -15.535 -99.200 -91.000 PHE 75 1.000 8.297 -10.952 -12.929 -99.200 -91.000 TRP 76 1.040 8.490 -13.956 -6.701 -99.200 -91.000 TRP6 76 1.020 10.003 -13.912 -4.891 -99.200 -91.000 PHE 78 1.000 12.518 -9.397 -1.744 -99.200 -91.000 TYR 86 0.840 9.148 -0.469 0.253 -99.200 -91.000 TRP 93 1.040 2.763 -7.087 -14.085 -99.200 -91.000 TRP6 93 1.020 3.770 -8.387 -12.393 -99.200 -91.000 PHE 98 1.000 5.086 -6.375 -30.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rqeA8 TYR 1 H 0.16 0.00 0.09 -0.55 8.29 7.98 2rqeA8 TYR 1 HA -0.00 -0.07 0.17 -0.75 4.56 3.90 2rqeA8 TYR 1 HB2 -0.02 0.01 0.02 -0.04 3.06 3.02 2rqeA8 TYR 1 HB3 -0.11 -0.05 -0.08 -0.04 2.98 2.70 2rqeA8 TYR 1 HD2 -0.07 -0.06 -0.20 -0.04 7.15 6.78 2rqeA8 TYR 1 HE2 -0.01 -0.01 -0.33 -0.04 6.85 6.46 2rqeA8 GLU 2 H -0.15 0.20 -0.05 -0.55 8.60 8.06 2rqeA8 GLU 2 HA 0.20 0.14 0.93 -0.75 4.29 4.81 2rqeA8 GLU 2 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.19 2rqeA8 GLU 2 HB3 0.05 0.17 0.22 -0.04 1.99 2.39 2rqeA8 GLU 2 HG2 0.05 0.04 0.02 -0.04 2.34 2.42 2rqeA8 GLU 2 HG3 0.09 0.09 -0.35 -0.04 2.34 2.14 2rqeA8 ALA 3 H 0.05 0.11 -0.16 -0.55 8.40 7.85 2rqeA8 ALA 3 HA 0.09 -0.02 0.30 -0.75 4.34 3.96 2rqeA8 ALA 3 HB3 0.04 0.05 -0.28 -0.04 1.41 1.17 2rqeA8 PRO 4 HA 0.31 0.09 0.38 -0.51 4.44 4.71 2rqeA8 PRO 4 HB2 0.08 0.14 0.04 -0.04 2.28 2.50 2rqeA8 PRO 4 HB3 0.15 -0.01 0.10 -0.04 2.02 2.22 2rqeA8 PRO 4 HG2 -0.09 0.02 -0.03 -0.04 2.03 1.89 2rqeA8 PRO 4 HG3 0.16 0.06 0.08 -0.04 2.03 2.29 2rqeA8 PRO 4 HD2 -0.07 0.02 0.13 -0.04 3.68 3.72 2rqeA8 PRO 4 HD3 0.24 0.07 0.10 -0.04 3.65 4.02 2rqeA8 PRO 5 HA 0.14 0.05 0.49 -0.51 4.44 4.60 2rqeA8 PRO 5 HB2 0.10 0.07 -0.04 -0.04 2.28 2.37 2rqeA8 PRO 5 HB3 0.13 0.04 0.12 -0.04 2.02 2.27 2rqeA8 PRO 5 HG2 0.07 0.01 0.11 -0.04 2.03 2.18 2rqeA8 PRO 5 HG3 0.08 0.05 0.09 -0.04 2.03 2.21 2rqeA8 PRO 5 HD2 0.12 0.06 0.22 -0.04 3.68 4.04 2rqeA8 PRO 5 HD3 0.12 0.15 0.19 -0.04 3.65 4.07 2rqeA8 ALA 6 H -0.06 0.11 0.19 -0.55 8.40 8.09 2rqeA8 ALA 6 HA -0.10 0.13 0.65 -0.75 4.34 4.27 2rqeA8 ALA 6 HB3 -0.29 -0.01 -0.05 -0.04 1.41 1.02 2rqeA8 THR 7 H -0.05 0.74 0.30 -0.55 8.28 8.72 2rqeA8 THR 7 HA -0.02 0.16 0.69 -0.75 4.39 4.46 2rqeA8 THR 7 HB -0.01 -0.04 0.22 -0.04 4.32 4.45 2rqeA8 THR 7 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 2rqeA8 LEU 8 H -0.10 0.36 -0.10 -0.55 8.37 7.99 2rqeA8 LEU 8 HA -0.03 0.05 0.70 -0.75 4.35 4.32 2rqeA8 LEU 8 HB2 -0.03 0.01 0.09 -0.04 1.64 1.66 2rqeA8 LEU 8 HB3 -0.04 0.04 -0.01 -0.04 1.64 1.59 2rqeA8 LEU 8 HG -0.15 -0.09 -0.20 -0.04 1.64 1.16 2rqeA8 LEU 8 HD13 -0.67 0.01 -0.03 -0.04 0.93 0.19 2rqeA8 LEU 8 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 2rqeA8 GLU 9 H -0.05 0.44 0.30 -0.55 8.60 8.75 2rqeA8 GLU 9 HA -0.03 0.08 0.42 -0.75 4.29 4.01 2rqeA8 GLU 9 HB2 -0.05 -0.01 0.02 -0.04 2.09 2.01 2rqeA8 GLU 9 HB3 -0.01 -0.17 -0.08 -0.04 1.99 1.69 2rqeA8 GLU 9 HG2 -0.02 0.11 -0.10 -0.04 2.34 2.29 2rqeA8 GLU 9 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.21 2rqeA8 ALA 10 H -0.03 0.09 -0.28 -0.55 8.40 7.63 2rqeA8 ALA 10 HA -0.07 0.19 0.81 -0.75 4.34 4.52 2rqeA8 ALA 10 HB3 -0.32 -0.04 0.01 -0.04 1.41 1.02 2rqeA8 ILE 11 H -0.03 0.01 -0.05 -0.55 8.25 7.63 2rqeA8 ILE 11 HA 0.10 0.04 0.33 -0.75 4.18 3.91 2rqeA8 ILE 11 HB -0.03 0.42 -0.39 -0.04 1.89 1.85 2rqeA8 ILE 11 HG12 -0.06 -0.15 -0.14 -0.04 1.49 1.10 2rqeA8 ILE 11 HG13 -0.13 -0.05 -0.54 -0.04 1.21 0.46 2rqeA8 ILE 11 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.76 2rqeA8 ILE 11 HD13 -0.05 0.00 -0.30 -0.04 0.88 0.50 2rqeA8 HIS 12 H 0.17 -0.07 0.12 -0.55 8.41 8.08 2rqeA8 HIS 12 HA 0.08 0.14 0.43 -0.75 4.63 4.53 2rqeA8 HIS 12 HB2 0.00 -0.13 0.16 -0.04 3.26 3.26 2rqeA8 HIS 12 HB3 0.01 -0.01 0.04 -0.04 3.20 3.20 2rqeA8 HIS 12 HD2 0.02 0.06 0.10 -0.04 6.97 7.10 2rqeA8 HIS 12 HE1 -0.02 0.01 0.02 -0.04 7.75 7.71 2rqeA8 PRO 13 HA 0.02 0.04 0.52 -0.51 4.44 4.51 2rqeA8 PRO 13 HB2 -0.01 0.03 0.15 -0.04 2.28 2.40 2rqeA8 PRO 13 HB3 -0.03 0.05 0.08 -0.04 2.02 2.07 2rqeA8 PRO 13 HG2 -0.06 0.03 -0.03 -0.04 2.03 1.93 2rqeA8 PRO 13 HG3 -0.15 0.04 0.05 -0.04 2.03 1.94 2rqeA8 PRO 13 HD2 -0.39 0.04 0.20 -0.04 3.68 3.48 2rqeA8 PRO 13 HD3 -0.31 0.16 0.20 -0.04 3.65 3.66 2rqeA8 LYS 14 H 0.08 0.10 -1.30 -0.55 8.42 6.75 2rqeA8 LYS 14 HA 0.03 0.22 0.68 -0.75 4.32 4.49 2rqeA8 LYS 14 HB2 0.02 0.05 0.10 -0.04 1.87 2.00 2rqeA8 LYS 14 HB3 0.05 -0.01 -0.17 -0.04 1.79 1.62 2rqeA8 LYS 14 HG2 0.07 -0.04 -0.22 -0.04 1.46 1.23 2rqeA8 LYS 14 HG3 0.01 0.02 -0.06 -0.04 1.46 1.39 2rqeA8 LYS 14 HD2 0.10 0.03 -0.07 -0.04 1.69 1.70 2rqeA8 LYS 14 HD3 0.09 -0.09 -0.05 -0.04 1.68 1.59 2rqeA8 LYS 14 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.87 2rqeA8 LYS 14 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2rqeA8 GLY 15 H 0.03 0.66 -0.01 -0.55 8.43 8.56 2rqeA8 GLY 15 HA2 -0.04 -0.52 0.08 -0.51 4.01 3.02 2rqeA8 GLY 15 HA3 -0.07 0.30 0.44 -0.51 4.01 4.16 2rqeA8 LEU 16 H -0.27 0.11 0.11 -0.55 8.37 7.78 2rqeA8 LEU 16 HA -0.13 0.08 0.63 -0.75 4.35 4.18 2rqeA8 LEU 16 HB2 -0.12 0.13 -0.29 -0.04 1.64 1.31 2rqeA8 LEU 16 HB3 -0.48 -0.08 -0.14 -0.04 1.64 0.89 2rqeA8 LEU 16 HG -0.24 0.04 -0.10 -0.04 1.64 1.30 2rqeA8 LEU 16 HD13 -0.07 0.04 -0.00 -0.04 0.93 0.85 2rqeA8 LEU 16 HD23 -0.13 -0.01 -0.15 -0.04 0.89 0.57 2rqeA8 ARG 17 H -0.18 0.22 0.04 -0.55 8.46 8.00 2rqeA8 ARG 17 HA -0.35 0.37 1.04 -0.75 4.34 4.65 2rqeA8 ARG 17 HB2 -0.14 0.01 -0.15 -0.04 1.90 1.57 2rqeA8 ARG 17 HB3 -0.09 -0.11 -0.01 -0.04 1.80 1.55 2rqeA8 ARG 17 HG2 -0.08 -0.02 -0.12 -0.04 1.67 1.41 2rqeA8 ARG 17 HG3 -0.11 0.08 -0.01 -0.04 1.67 1.59 2rqeA8 ARG 17 HD2 -0.05 0.03 -0.08 -0.04 3.22 3.08 2rqeA8 ARG 17 HD3 -0.05 -0.07 -0.10 -0.04 3.22 2.97 2rqeA8 VAL 18 H -0.15 0.61 0.17 -0.55 8.24 8.32 2rqeA8 VAL 18 HA 0.01 0.19 0.72 -0.75 4.13 4.29 2rqeA8 VAL 18 HB 0.25 -0.04 -0.05 -0.04 2.12 2.24 2rqeA8 VAL 18 HG13 0.31 0.02 -0.30 -0.04 0.97 0.96 2rqeA8 VAL 18 HG23 0.01 0.04 -0.25 -0.04 0.95 0.71 2rqeA8 SER 19 H 0.02 0.46 0.13 -0.55 8.46 8.52 2rqeA8 SER 19 HA 0.12 0.46 1.14 -0.75 4.49 5.46 2rqeA8 SER 19 HB2 0.04 -0.12 -0.03 -0.04 3.95 3.80 2rqeA8 SER 19 HB3 0.01 0.04 0.01 -0.04 3.93 3.95 2rqeA8 VAL 20 H -0.00 0.43 0.18 -0.55 8.24 8.29 2rqeA8 VAL 20 HA -0.06 0.21 0.84 -0.75 4.13 4.37 2rqeA8 VAL 20 HB -0.24 0.14 -0.06 -0.04 2.12 1.92 2rqeA8 VAL 20 HG13 -0.22 0.03 -0.43 -0.04 0.97 0.31 2rqeA8 VAL 20 HG23 -0.70 -0.01 -0.13 -0.04 0.95 0.07 2rqeA8 PRO 21 HA 0.05 0.04 0.45 -0.51 4.44 4.47 2rqeA8 PRO 21 HB2 0.07 0.02 -0.04 -0.04 2.28 2.29 2rqeA8 PRO 21 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 2rqeA8 PRO 21 HG2 0.06 -0.03 0.12 -0.04 2.03 2.13 2rqeA8 PRO 21 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 2rqeA8 PRO 21 HD2 -0.04 0.17 0.16 -0.04 3.68 3.92 2rqeA8 PRO 21 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 2rqeA8 ASP 22 H 0.10 0.24 0.26 -0.55 8.40 8.45 2rqeA8 ASP 22 HA 0.70 0.03 0.74 -0.75 4.63 5.34 2rqeA8 ASP 22 HB2 -0.06 -0.10 0.12 -0.04 2.71 2.64 2rqeA8 ASP 22 HB3 -0.03 0.43 0.40 -0.04 2.70 3.47 2rqeA8 GLU 23 H 0.52 0.27 0.16 -0.55 8.60 9.01 2rqeA8 GLU 23 HA 0.04 0.18 0.53 -0.75 4.29 4.29 2rqeA8 GLU 23 HB2 0.08 0.02 0.08 -0.04 2.09 2.23 2rqeA8 GLU 23 HB3 -0.18 0.00 -0.00 -0.04 1.99 1.77 2rqeA8 GLU 23 HG2 -0.07 0.02 0.08 -0.04 2.34 2.33 2rqeA8 GLU 23 HG3 -0.00 0.02 0.00 -0.04 2.34 2.32 2rqeA8 GLY 24 H 0.19 -0.22 -0.37 -0.55 8.43 7.48 2rqeA8 GLY 24 HA2 0.04 0.12 0.23 -0.51 4.01 3.89 2rqeA8 GLY 24 HA3 -0.09 0.20 0.84 -0.51 4.01 4.45 2rqeA8 PHE 25 H 0.49 -0.16 0.10 -0.55 8.34 8.22 2rqeA8 PHE 25 HA 0.15 0.06 0.60 -0.75 4.62 4.68 2rqeA8 PHE 25 HB2 0.45 0.04 0.00 -0.04 3.15 3.61 2rqeA8 PHE 25 HB3 -0.11 -0.08 0.07 -0.04 3.06 2.91 2rqeA8 PHE 25 HD2 0.15 -0.16 0.01 -0.04 7.28 7.23 2rqeA8 PHE 25 HE2 0.00 0.02 0.04 -0.04 7.38 7.40 2rqeA8 PHE 25 HZ -0.14 0.05 -0.00 -0.04 7.32 7.18 2rqeA8 SER 26 H 0.30 0.39 0.38 -0.55 8.46 8.99 2rqeA8 SER 26 HA 0.48 0.21 0.89 -0.75 4.49 5.32 2rqeA8 SER 26 HB2 0.18 -0.01 -0.00 -0.04 3.95 4.07 2rqeA8 SER 26 HB3 0.17 0.03 0.12 -0.04 3.93 4.20 2rqeA8 LEU 27 H 0.01 -0.10 0.26 -0.55 8.37 8.00 2rqeA8 LEU 27 HA 0.02 0.22 0.73 -0.75 4.35 4.57 2rqeA8 LEU 27 HB2 0.07 0.16 -0.02 -0.04 1.64 1.81 2rqeA8 LEU 27 HB3 0.05 -0.11 -0.08 -0.04 1.64 1.46 2rqeA8 LEU 27 HG 0.02 0.03 -0.18 -0.04 1.64 1.46 2rqeA8 LEU 27 HD13 0.01 -0.05 -0.58 -0.04 0.93 0.27 2rqeA8 LEU 27 HD23 -0.03 0.01 -0.22 -0.04 0.89 0.61 2rqeA8 PHE 28 H -0.16 0.62 0.20 -0.55 8.34 8.45 2rqeA8 PHE 28 HA -0.48 0.24 1.05 -0.75 4.62 4.68 2rqeA8 PHE 28 HB2 -1.70 -0.07 -0.11 -0.04 3.15 1.23 2rqeA8 PHE 28 HB3 -0.33 0.03 0.09 -0.04 3.06 2.81 2rqeA8 PHE 28 HD2 -0.14 0.00 -0.00 -0.04 7.28 7.10 2rqeA8 PHE 28 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.19 2rqeA8 PHE 28 HZ 0.04 -0.07 -0.12 -0.04 7.32 7.13 2rqeA8 ALA 29 H -0.49 0.46 0.38 -0.55 8.40 8.21 2rqeA8 ALA 29 HA -0.43 0.18 1.08 -0.75 4.34 4.43 2rqeA8 ALA 29 HB3 -0.17 -0.01 0.06 -0.04 1.41 1.25 2rqeA8 PHE 30 H -0.26 0.62 0.24 -0.55 8.34 8.38 2rqeA8 PHE 30 HA -0.19 0.10 0.70 -0.75 4.62 4.47 2rqeA8 PHE 30 HB2 -0.58 0.10 -0.28 -0.04 3.15 2.35 2rqeA8 PHE 30 HB3 -0.73 -0.04 -0.04 -0.04 3.06 2.21 2rqeA8 PHE 30 HD2 0.05 0.02 -0.39 -0.04 7.28 6.93 2rqeA8 PHE 30 HE2 -0.03 -0.02 -0.19 -0.04 7.38 7.09 2rqeA8 PHE 30 HZ -0.89 0.02 -0.22 -0.04 7.32 6.19 2rqeA8 HIS 31 H -0.16 0.34 0.04 -0.55 8.41 8.09 2rqeA8 HIS 31 HA 0.19 0.13 0.50 -0.75 4.63 4.69 2rqeA8 HIS 31 HB2 -0.28 -0.07 -0.20 -0.04 3.26 2.67 2rqeA8 HIS 31 HB3 -0.41 0.02 0.18 -0.04 3.20 2.95 2rqeA8 HIS 31 HD2 -0.11 -0.08 -0.01 -0.04 6.97 6.73 2rqeA8 HIS 31 HE1 0.02 0.14 -0.35 -0.04 7.75 7.52 2rqeA8 GLY 32 H 0.42 0.16 0.04 -0.55 8.43 8.51 2rqeA8 GLY 32 HA2 0.33 0.20 0.82 -0.51 4.01 4.86 2rqeA8 GLY 32 HA3 -0.32 0.03 0.28 -0.51 4.01 3.50 2rqeA8 LYS 33 H 0.11 0.24 0.14 -0.55 8.42 8.36 2rqeA8 LYS 33 HA -1.02 0.14 0.85 -0.75 4.32 3.54 2rqeA8 LYS 33 HB2 0.03 0.21 0.03 -0.04 1.87 2.11 2rqeA8 LYS 33 HB3 -0.15 0.02 0.16 -0.04 1.79 1.79 2rqeA8 LYS 33 HG2 -0.01 0.12 -0.10 -0.04 1.46 1.43 2rqeA8 LYS 33 HG3 0.01 -0.28 -0.70 -0.04 1.46 0.45 2rqeA8 LYS 33 HD2 0.13 -0.04 -0.12 -0.04 1.69 1.62 2rqeA8 LYS 33 HD3 0.16 0.15 -0.08 -0.04 1.68 1.86 2rqeA8 LYS 33 HE2 0.09 0.04 -0.45 -0.04 2.99 2.63 2rqeA8 LYS 33 HE3 0.05 0.01 -0.14 -0.04 2.99 2.86 2rqeA8 LEU 34 H -0.21 0.27 0.14 -0.55 8.37 8.02 2rqeA8 LEU 34 HA 0.10 0.16 1.03 -0.75 4.35 4.89 2rqeA8 LEU 34 HB2 -0.08 -0.08 -0.10 -0.04 1.64 1.34 2rqeA8 LEU 34 HB3 -0.01 0.08 0.03 -0.04 1.64 1.70 2rqeA8 LEU 34 HG 0.14 -0.01 -0.14 -0.04 1.64 1.59 2rqeA8 LEU 34 HD13 0.08 0.03 0.03 -0.04 0.93 1.03 2rqeA8 LEU 34 HD23 0.34 0.03 -0.06 -0.04 0.89 1.16 2rqeA8 ASN 35 H 0.15 0.47 0.25 -0.55 8.53 8.86 2rqeA8 ASN 35 HA 0.32 0.00 0.29 -0.75 4.76 4.63 2rqeA8 ASN 35 HB2 0.07 0.18 -0.13 -0.04 2.88 2.96 2rqeA8 ASN 35 HB3 0.09 0.01 0.26 -0.04 2.79 3.12 2rqeA8 ASN 35 HD21 0.08 -0.04 0.13 -0.04 7.03 7.15 2rqeA8 ASN 35 HD22 0.13 0.04 0.10 -0.04 7.74 7.97 2rqeA8 GLU 36 H 0.34 0.03 -0.39 -0.55 8.60 8.04 2rqeA8 GLU 36 HA 0.04 0.11 0.58 -0.75 4.29 4.27 2rqeA8 GLU 36 HB2 0.05 0.18 -0.22 -0.04 2.09 2.06 2rqeA8 GLU 36 HB3 0.07 -0.17 -0.12 -0.04 1.99 1.73 2rqeA8 GLU 36 HG2 0.04 -0.05 -0.14 -0.04 2.34 2.15 2rqeA8 GLU 36 HG3 0.04 0.13 -0.20 -0.04 2.34 2.27 2rqeA8 GLU 37 H -0.05 0.18 0.09 -0.55 8.60 8.28 2rqeA8 GLU 37 HA 0.15 0.14 0.84 -0.75 4.29 4.67 2rqeA8 GLU 37 HB2 -0.05 0.07 0.06 -0.04 2.09 2.13 2rqeA8 GLU 37 HB3 -0.36 -0.02 0.02 -0.04 1.99 1.58 2rqeA8 GLU 37 HG2 -0.14 -0.05 0.07 -0.04 2.34 2.18 2rqeA8 GLU 37 HG3 -0.05 0.04 -0.01 -0.04 2.34 2.28 2rqeA8 MET 38 H 0.18 0.11 0.11 -0.55 8.47 8.32 2rqeA8 MET 38 HA 0.09 0.18 0.49 -0.75 4.52 4.53 2rqeA8 MET 38 HB2 0.23 -0.04 0.00 -0.04 2.15 2.31 2rqeA8 MET 38 HB3 0.19 -0.10 0.04 -0.04 2.03 2.12 2rqeA8 MET 38 HG2 0.19 0.03 -0.13 -0.04 2.63 2.69 2rqeA8 MET 38 HG3 0.36 0.05 0.10 -0.04 2.56 3.03 2rqeA8 MET 38 HE3 0.34 -0.01 0.11 -0.04 2.10 2.50 2rqeA8 GLU 39 H 0.06 0.21 0.01 -0.55 8.60 8.33 2rqeA8 GLU 39 HA -0.02 0.10 0.74 -0.75 4.29 4.36 2rqeA8 GLU 39 HB2 0.01 0.01 -0.16 -0.04 2.09 1.91 2rqeA8 GLU 39 HB3 -0.01 0.04 -0.06 -0.04 1.99 1.92 2rqeA8 GLU 39 HG2 -0.02 -0.02 0.09 -0.04 2.34 2.34 2rqeA8 GLU 39 HG3 -0.01 0.05 -0.08 -0.04 2.34 2.26 2rqeA8 GLY 40 H -0.06 0.16 0.06 -0.55 8.43 8.04 2rqeA8 GLY 40 HA2 -0.10 0.03 0.29 -0.51 4.01 3.71 2rqeA8 GLY 40 HA3 -0.05 0.13 0.39 -0.51 4.01 3.96 2rqeA8 LEU 41 H -0.21 -0.03 -0.22 -0.55 8.37 7.37 2rqeA8 LEU 41 HA -0.58 -0.06 0.26 -0.75 4.35 3.21 2rqeA8 LEU 41 HB2 -0.48 0.14 -0.06 -0.04 1.64 1.19 2rqeA8 LEU 41 HB3 -1.96 0.02 0.01 -0.04 1.64 -0.33 2rqeA8 LEU 41 HG -0.57 -0.11 -0.05 -0.04 1.64 0.88 2rqeA8 LEU 41 HD13 -0.31 0.02 -0.12 -0.04 0.93 0.48 2rqeA8 LEU 41 HD23 -1.35 0.00 -0.04 -0.04 0.89 -0.53 2rqeA8 GLU 42 H 0.34 -0.03 -0.07 -0.55 8.60 8.30 2rqeA8 GLU 42 HA 0.22 0.27 0.83 -0.75 4.29 4.85 2rqeA8 GLU 42 HB2 0.07 -0.03 0.09 -0.04 2.09 2.18 2rqeA8 GLU 42 HB3 0.07 0.20 -0.21 -0.04 1.99 2.01 2rqeA8 GLU 42 HG2 0.14 -0.25 -0.14 -0.04 2.34 2.05 2rqeA8 GLU 42 HG3 0.11 0.08 -0.54 -0.04 2.34 1.95 2rqeA8 ALA 43 H 0.01 0.18 0.07 -0.55 8.40 8.12 2rqeA8 ALA 43 HA -0.65 0.05 0.63 -0.75 4.34 3.62 2rqeA8 ALA 43 HB3 -0.23 0.03 0.07 -0.04 1.41 1.24 2rqeA8 GLY 44 H 0.26 0.17 -0.01 -0.55 8.43 8.30 2rqeA8 GLY 44 HA2 0.10 0.05 0.20 -0.51 4.01 3.86 2rqeA8 GLY 44 HA3 0.18 -0.15 0.18 -0.51 4.01 3.70 2rqeA8 HIS 45 H 0.00 0.12 -0.02 -0.55 8.41 7.97 2rqeA8 HIS 45 HA -0.07 0.24 0.86 -0.75 4.63 4.91 2rqeA8 HIS 45 HB2 -0.43 -0.11 0.16 -0.04 3.26 2.84 2rqeA8 HIS 45 HB3 -0.69 -0.03 0.06 -0.04 3.20 2.50 2rqeA8 HIS 45 HD2 -0.15 -0.03 -0.01 -0.04 6.97 6.72 2rqeA8 HIS 45 HE1 -0.05 -0.00 0.01 -0.04 7.75 7.66 2rqeA8 TRP 46 H -0.14 0.33 0.26 -0.55 7.97 7.88 2rqeA8 TRP 46 HA 0.02 0.10 0.42 -0.75 4.62 4.42 2rqeA8 TRP 46 HB2 0.25 -0.24 0.06 -0.04 3.23 3.26 2rqeA8 TRP 46 HB3 0.20 -0.03 0.04 -0.04 3.23 3.40 2rqeA8 TRP 46 HD1 0.03 0.06 -0.05 -0.04 7.22 7.22 2rqeA8 TRP 46 HE1 -0.05 -0.07 -0.24 -0.04 10.20 9.79 2rqeA8 TRP 46 HE3 0.04 -0.22 -0.28 -0.04 7.59 7.09 2rqeA8 TRP 46 HZ2 -0.04 -0.04 -0.19 -0.04 7.44 7.13 2rqeA8 TRP 46 HZ3 -0.24 0.08 -0.21 -0.04 7.13 6.71 2rqeA8 TRP 46 HH2 -0.04 0.05 -0.26 -0.04 7.19 6.90 2rqeA8 SER 47 H 0.14 0.09 0.07 -0.55 8.46 8.22 2rqeA8 SER 47 HA -0.50 0.10 0.58 -0.75 4.49 3.91 2rqeA8 SER 47 HB2 -0.06 -0.04 0.02 -0.04 3.95 3.83 2rqeA8 SER 47 HB3 -0.49 0.28 -0.10 -0.04 3.93 3.58 2rqeA8 ARG 48 H -0.15 0.39 0.30 -0.55 8.46 8.45 2rqeA8 ARG 48 HA -0.15 0.14 0.54 -0.75 4.34 4.12 2rqeA8 ARG 48 HB2 -0.60 -0.05 -0.34 -0.04 1.90 0.86 2rqeA8 ARG 48 HB3 -0.75 -0.05 -0.11 -0.04 1.80 0.84 2rqeA8 ARG 48 HG2 -0.14 0.05 0.20 -0.04 1.67 1.75 2rqeA8 ARG 48 HG3 -0.15 0.02 0.04 -0.04 1.67 1.54 2rqeA8 ARG 48 HD2 -0.48 -0.05 -0.08 -0.04 3.22 2.57 2rqeA8 ARG 48 HD3 -0.18 -0.06 -0.08 -0.04 3.22 2.86 2rqeA8 ASP 49 H -0.15 0.23 0.09 -0.55 8.40 8.03 2rqeA8 ASP 49 HA -0.22 0.15 1.01 -0.75 4.63 4.82 2rqeA8 ASP 49 HB2 -0.07 -0.04 -0.06 -0.04 2.71 2.50 2rqeA8 ASP 49 HB3 -0.05 0.00 0.05 -0.04 2.70 2.67 2rqeA8 ILE 50 H -0.15 0.42 0.12 -0.55 8.25 8.10 2rqeA8 ILE 50 HA 0.12 0.13 0.77 -0.75 4.18 4.46 2rqeA8 ILE 50 HB 0.53 -0.07 0.10 -0.04 1.89 2.40 2rqeA8 ILE 50 HG12 -0.10 -0.08 -0.16 -0.04 1.49 1.11 2rqeA8 ILE 50 HG13 0.27 0.06 -0.17 -0.04 1.21 1.33 2rqeA8 ILE 50 HG23 0.47 -0.08 -0.13 -0.04 0.93 1.15 2rqeA8 ILE 50 HD13 0.05 0.03 -0.05 -0.04 0.88 0.87 2rqeA8 THR 51 H 0.16 0.29 0.17 -0.55 8.28 8.36 2rqeA8 THR 51 HA 0.32 0.09 0.88 -0.75 4.39 4.92 2rqeA8 THR 51 HB 0.14 0.07 0.26 -0.04 4.32 4.74 2rqeA8 THR 51 HG23 0.06 -0.00 -0.10 -0.04 1.22 1.14 2rqeA8 LYS 52 H 0.54 0.05 -0.60 -0.55 8.42 7.86 2rqeA8 LYS 52 HA -0.02 0.09 0.34 -0.75 4.32 3.97 2rqeA8 LYS 52 HB2 0.06 0.19 0.29 -0.04 1.87 2.37 2rqeA8 LYS 52 HB3 0.07 -0.13 -0.24 -0.04 1.79 1.45 2rqeA8 LYS 52 HG2 -0.01 -0.07 -0.11 -0.04 1.46 1.23 2rqeA8 LYS 52 HG3 -0.08 0.19 -0.19 -0.04 1.46 1.35 2rqeA8 LYS 52 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 2rqeA8 LYS 52 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 2rqeA8 LYS 52 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 2rqeA8 LYS 52 HE3 -0.07 0.03 0.03 -0.04 2.99 2.94 2rqeA8 PRO 53 HA -0.40 0.06 0.37 -0.51 4.44 3.96 2rqeA8 PRO 53 HB2 -0.38 -0.21 -0.10 -0.04 2.28 1.56 2rqeA8 PRO 53 HB3 -1.01 -0.00 -0.25 -0.04 2.02 0.72 2rqeA8 PRO 53 HG2 -0.29 0.05 -0.04 -0.04 2.03 1.71 2rqeA8 PRO 53 HG3 -0.53 0.09 -0.06 -0.04 2.03 1.50 2rqeA8 PRO 53 HD2 -0.26 0.17 0.15 -0.04 3.68 3.70 2rqeA8 PRO 53 HD3 -0.99 0.13 -0.01 -0.04 3.65 2.74 2rqeA8 LYS 54 H -0.15 0.12 0.29 -0.55 8.42 8.12 2rqeA8 LYS 54 HA -0.07 0.28 0.92 -0.75 4.32 4.69 2rqeA8 LYS 54 HB2 -0.03 0.03 0.11 -0.04 1.87 1.93 2rqeA8 LYS 54 HB3 -0.03 0.09 -0.02 -0.04 1.79 1.79 2rqeA8 LYS 54 HG2 -0.04 -0.02 -0.05 -0.04 1.46 1.31 2rqeA8 LYS 54 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.41 2rqeA8 LYS 54 HD2 -0.03 -0.08 0.19 -0.04 1.69 1.73 2rqeA8 LYS 54 HD3 0.01 -0.16 0.17 -0.04 1.68 1.66 2rqeA8 LYS 54 HE2 0.03 0.03 0.02 -0.04 2.99 3.02 2rqeA8 LYS 54 HE3 0.10 0.18 0.14 -0.04 2.99 3.36 2rqeA8 ASN 55 H -0.13 -0.04 0.19 -0.55 8.53 8.00 2rqeA8 ASN 55 HA -0.07 0.25 0.65 -0.75 4.76 4.84 2rqeA8 ASN 55 HB2 -0.04 0.03 -0.20 -0.04 2.88 2.63 2rqeA8 ASN 55 HB3 -0.05 -0.05 0.16 -0.04 2.79 2.81 2rqeA8 ASN 55 HD21 -0.03 -0.04 0.02 -0.04 7.03 6.94 2rqeA8 ASN 55 HD22 -0.03 0.02 0.02 -0.04 7.74 7.72 2rqeA8 GLY 56 H -0.14 0.18 -0.04 -0.55 8.43 7.88 2rqeA8 GLY 56 HA2 -0.14 0.07 0.35 -0.51 4.01 3.79 2rqeA8 GLY 56 HA3 -0.09 0.18 0.54 -0.51 4.01 4.14 2rqeA8 ARG 57 H -0.15 -0.02 -0.74 -0.55 8.46 7.00 2rqeA8 ARG 57 HA -0.23 0.15 0.92 -0.75 4.34 4.43 2rqeA8 ARG 57 HB2 -0.04 -0.04 -0.16 -0.04 1.90 1.62 2rqeA8 ARG 57 HB3 -0.01 0.26 0.08 -0.04 1.80 2.10 2rqeA8 ARG 57 HG2 -0.01 -0.04 -0.10 -0.04 1.67 1.48 2rqeA8 ARG 57 HG3 -0.06 -0.07 -0.67 -0.04 1.67 0.83 2rqeA8 ARG 57 HD2 -0.04 0.12 -0.04 -0.04 3.22 3.22 2rqeA8 ARG 57 HD3 -0.02 -0.04 -0.13 -0.04 3.22 3.00 2rqeA8 TRP 58 H 0.10 0.44 0.16 -0.55 7.97 8.13 2rqeA8 TRP 58 HA 0.02 0.10 0.68 -0.75 4.62 4.67 2rqeA8 TRP 58 HB2 -0.55 -0.03 0.17 -0.04 3.23 2.79 2rqeA8 TRP 58 HB3 0.14 0.07 -0.02 -0.04 3.23 3.37 2rqeA8 TRP 58 HD1 -0.27 0.13 -0.13 -0.04 7.22 6.92 2rqeA8 TRP 58 HE1 0.14 -0.16 -0.03 -0.04 10.20 10.10 2rqeA8 TRP 58 HE3 0.16 0.01 -0.22 -0.04 7.59 7.49 2rqeA8 TRP 58 HZ2 0.19 0.07 -0.65 -0.04 7.44 7.01 2rqeA8 TRP 58 HZ3 0.10 -0.11 -0.38 -0.04 7.13 6.70 2rqeA8 TRP 58 HH2 0.11 0.14 -0.73 -0.04 7.19 6.67 2rqeA8 ILE 59 H 0.10 0.21 0.19 -0.55 8.25 8.21 2rqeA8 ILE 59 HA 0.13 0.10 0.81 -0.75 4.18 4.46 2rqeA8 ILE 59 HB 0.04 0.02 0.02 -0.04 1.89 1.92 2rqeA8 ILE 59 HG12 0.01 0.02 -0.15 -0.04 1.49 1.33 2rqeA8 ILE 59 HG13 0.01 -0.09 -0.32 -0.04 1.21 0.77 2rqeA8 ILE 59 HG23 0.00 0.02 -0.15 -0.04 0.93 0.76 2rqeA8 ILE 59 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 2rqeA8 PHE 60 H 0.13 0.20 0.03 -0.55 8.34 8.15 2rqeA8 PHE 60 HA -0.07 0.19 0.85 -0.75 4.62 4.85 2rqeA8 PHE 60 HB2 -0.01 0.03 -0.19 -0.04 3.15 2.94 2rqeA8 PHE 60 HB3 -0.17 0.12 0.06 -0.04 3.06 3.03 2rqeA8 PHE 60 HD2 -0.96 0.00 -0.05 -0.04 7.28 6.24 2rqeA8 PHE 60 HE2 -1.04 0.02 -0.12 -0.04 7.38 6.20 2rqeA8 PHE 60 HZ -0.40 -0.01 -0.13 -0.04 7.32 6.73 2rqeA8 ARG 61 H -0.34 0.26 0.13 -0.55 8.46 7.95 2rqeA8 ARG 61 HA -0.61 0.24 1.07 -0.75 4.34 4.29 2rqeA8 ARG 61 HB2 -0.20 0.01 0.08 -0.04 1.90 1.75 2rqeA8 ARG 61 HB3 -0.24 0.10 0.04 -0.04 1.80 1.66 2rqeA8 ARG 61 HG2 -0.12 0.02 -0.10 -0.04 1.67 1.43 2rqeA8 ARG 61 HG3 -0.19 0.06 -0.21 -0.04 1.67 1.30 2rqeA8 ARG 61 HD2 -0.05 -0.08 -0.53 -0.04 3.22 2.52 2rqeA8 ARG 61 HD3 -0.06 0.01 -0.19 -0.04 3.22 2.94 2rqeA8 ASP 62 H -0.67 0.68 0.33 -0.55 8.40 8.19 2rqeA8 ASP 62 HA -0.45 0.26 0.85 -0.75 4.63 4.54 2rqeA8 ASP 62 HB2 -0.76 0.03 0.08 -0.04 2.71 2.01 2rqeA8 ASP 62 HB3 -0.27 -0.26 0.14 -0.04 2.70 2.27 2rqeA8 ARG 63 H -0.06 0.06 0.18 -0.55 8.46 8.09 2rqeA8 ARG 63 HA -0.05 0.40 0.85 -0.75 4.34 4.78 2rqeA8 ARG 63 HB2 -0.02 -0.04 0.01 -0.04 1.90 1.81 2rqeA8 ARG 63 HB3 -0.01 0.05 0.22 -0.04 1.80 2.02 2rqeA8 ARG 63 HG2 -0.06 0.08 0.10 -0.04 1.67 1.75 2rqeA8 ARG 63 HG3 -0.09 -0.02 -0.58 -0.04 1.67 0.94 2rqeA8 ARG 63 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2rqeA8 ARG 63 HD3 -0.03 0.01 0.01 -0.04 3.22 3.18 2rqeA8 ASN 64 H 0.07 -0.13 0.09 -0.55 8.53 8.01 2rqeA8 ASN 64 HA 0.05 0.31 0.69 -0.75 4.76 5.06 2rqeA8 ASN 64 HB2 0.04 0.06 0.13 -0.04 2.88 3.07 2rqeA8 ASN 64 HB3 0.08 0.07 -0.13 -0.04 2.79 2.76 2rqeA8 ASN 64 HD21 0.15 -0.14 -0.02 -0.04 7.03 6.98 2rqeA8 ASN 64 HD22 0.51 0.02 -0.04 -0.04 7.74 8.19 2rqeA8 ALA 65 H 0.09 -0.04 -0.19 -0.55 8.40 7.71 2rqeA8 ALA 65 HA 0.26 0.20 0.75 -0.75 4.34 4.79 2rqeA8 ALA 65 HB3 0.29 -0.01 -0.23 -0.04 1.41 1.41 2rqeA8 ALA 66 H 0.07 0.22 -0.04 -0.55 8.40 8.11 2rqeA8 ALA 66 HA 0.04 0.11 0.82 -0.75 4.34 4.56 2rqeA8 ALA 66 HB3 0.02 0.09 0.11 -0.04 1.41 1.58 2rqeA8 LEU 67 H 0.05 0.43 -0.02 -0.55 8.37 8.28 2rqeA8 LEU 67 HA 0.03 0.18 0.76 -0.75 4.35 4.56 2rqeA8 LEU 67 HB2 0.04 -0.06 0.09 -0.04 1.64 1.67 2rqeA8 LEU 67 HB3 0.08 -0.04 -0.28 -0.04 1.64 1.36 2rqeA8 LEU 67 HG 0.06 -0.04 -0.16 -0.04 1.64 1.47 2rqeA8 LEU 67 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 2rqeA8 LEU 67 HD23 -0.03 0.01 -0.41 -0.04 0.89 0.42 2rqeA8 LYS 68 H 0.00 0.19 0.16 -0.55 8.42 8.22 2rqeA8 LYS 68 HA -0.05 0.18 0.55 -0.75 4.32 4.24 2rqeA8 LYS 68 HB2 0.14 -0.01 0.07 -0.04 1.87 2.04 2rqeA8 LYS 68 HB3 0.09 0.12 -0.11 -0.04 1.79 1.84 2rqeA8 LYS 68 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.34 2rqeA8 LYS 68 HG3 0.06 0.03 -0.09 -0.04 1.46 1.42 2rqeA8 LYS 68 HD2 0.02 0.06 -0.28 -0.04 1.69 1.45 2rqeA8 LYS 68 HD3 0.02 -0.14 -0.22 -0.04 1.68 1.30 2rqeA8 LYS 68 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2rqeA8 LYS 68 HE3 0.02 0.02 -0.06 -0.04 2.99 2.92 2rqeA8 ILE 69 H -0.47 0.17 0.12 -0.55 8.25 7.53 2rqeA8 ILE 69 HA -0.23 -0.00 0.29 -0.75 4.18 3.49 2rqeA8 ILE 69 HB -0.02 -0.04 0.12 -0.04 1.89 1.91 2rqeA8 ILE 69 HG12 -1.58 0.04 0.11 -0.04 1.49 0.01 2rqeA8 ILE 69 HG13 -0.24 -0.02 -0.04 -0.04 1.21 0.87 2rqeA8 ILE 69 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.78 2rqeA8 ILE 69 HD13 -0.24 -0.03 -0.29 -0.04 0.88 0.27 2rqeA8 GLY 70 H -0.05 0.33 0.29 -0.55 8.43 8.45 2rqeA8 GLY 70 HA2 0.00 -0.01 0.45 -0.51 4.01 3.94 2rqeA8 GLY 70 HA3 0.01 0.18 0.98 -0.51 4.01 4.66 2rqeA8 ASP 71 H -0.01 0.47 0.10 -0.55 8.40 8.41 2rqeA8 ASP 71 HA 0.03 0.11 0.52 -0.75 4.63 4.54 2rqeA8 ASP 71 HB2 0.01 0.04 0.17 -0.04 2.71 2.89 2rqeA8 ASP 71 HB3 0.04 0.00 0.14 -0.04 2.70 2.84 2rqeA8 LYS 72 H 0.05 0.17 0.28 -0.55 8.42 8.37 2rqeA8 LYS 72 HA -0.03 0.19 0.95 -0.75 4.32 4.67 2rqeA8 LYS 72 HB2 0.12 -0.01 0.03 -0.04 1.87 1.97 2rqeA8 LYS 72 HB3 -0.28 0.00 -0.02 -0.04 1.79 1.46 2rqeA8 LYS 72 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.40 2rqeA8 LYS 72 HG3 0.01 0.09 0.04 -0.04 1.46 1.56 2rqeA8 LYS 72 HD2 0.09 -0.05 -0.09 -0.04 1.69 1.60 2rqeA8 LYS 72 HD3 0.12 -0.02 -0.03 -0.04 1.68 1.71 2rqeA8 LYS 72 HE2 0.04 -0.08 -0.01 -0.04 2.99 2.90 2rqeA8 LYS 72 HE3 0.04 0.30 -0.06 -0.04 2.99 3.22 2rqeA8 ILE 73 H -0.30 0.35 0.24 -0.55 8.25 7.98 2rqeA8 ILE 73 HA -0.07 0.05 0.90 -0.75 4.18 4.30 2rqeA8 ILE 73 HB 0.27 0.04 0.04 -0.04 1.89 2.20 2rqeA8 ILE 73 HG12 0.18 0.07 0.02 -0.04 1.49 1.72 2rqeA8 ILE 73 HG13 0.07 -0.10 -0.66 -0.04 1.21 0.48 2rqeA8 ILE 73 HG23 0.24 -0.03 -0.06 -0.04 0.93 1.04 2rqeA8 ILE 73 HD13 0.08 0.00 -0.14 -0.04 0.88 0.78 2rqeA8 TYR 74 H 0.29 0.24 0.02 -0.55 8.29 8.28 2rqeA8 TYR 74 HA 0.39 -0.01 0.34 -0.75 4.56 4.53 2rqeA8 TYR 74 HB2 0.18 -0.01 0.07 -0.04 3.06 3.26 2rqeA8 TYR 74 HB3 0.13 0.33 0.07 -0.04 2.98 3.47 2rqeA8 TYR 74 HD2 0.07 0.20 -0.11 -0.04 7.15 7.26 2rqeA8 TYR 74 HE2 0.04 -0.02 -0.14 -0.04 6.85 6.68 2rqeA8 PHE 75 H 0.90 0.17 0.11 -0.55 8.34 8.98 2rqeA8 PHE 75 HA 0.48 0.11 0.54 -0.75 4.62 5.01 2rqeA8 PHE 75 HB2 0.16 0.31 0.46 -0.04 3.15 4.03 2rqeA8 PHE 75 HB3 0.27 -0.11 -0.05 -0.04 3.06 3.13 2rqeA8 PHE 75 HD2 0.07 0.01 -0.44 -0.04 7.28 6.88 2rqeA8 PHE 75 HE2 -0.89 -0.01 -0.19 -0.04 7.38 6.25 2rqeA8 PHE 75 HZ -0.51 0.01 -0.19 -0.04 7.32 6.59 2rqeA8 TRP 76 H 0.09 0.40 0.25 -0.55 7.97 8.17 2rqeA8 TRP 76 HA -0.26 0.11 0.67 -0.75 4.62 4.40 2rqeA8 TRP 76 HB2 -0.01 0.18 0.14 -0.04 3.23 3.50 2rqeA8 TRP 76 HB3 0.02 -0.01 -0.04 -0.04 3.23 3.15 2rqeA8 TRP 76 HD1 0.15 -0.22 -0.04 -0.04 7.22 7.06 2rqeA8 TRP 76 HE1 0.08 0.07 0.08 -0.04 10.20 10.39 2rqeA8 TRP 76 HE3 0.20 0.10 -0.14 -0.04 7.59 7.70 2rqeA8 TRP 76 HZ2 -0.02 0.05 -0.57 -0.04 7.44 6.86 2rqeA8 TRP 76 HZ3 0.41 0.01 -0.12 -0.04 7.13 7.39 2rqeA8 TRP 76 HH2 -0.01 0.05 -0.14 -0.04 7.19 7.04 2rqeA8 THR 77 H 0.06 0.25 0.25 -0.55 8.28 8.29 2rqeA8 THR 77 HA -0.24 0.14 0.78 -0.75 4.39 4.32 2rqeA8 THR 77 HB 0.11 0.09 0.07 -0.04 4.32 4.55 2rqeA8 THR 77 HG23 -0.24 0.08 -0.12 -0.04 1.22 0.90 2rqeA8 PHE 78 H -0.03 0.18 0.17 -0.55 8.34 8.11 2rqeA8 PHE 78 HA 0.07 0.28 1.09 -0.75 4.62 5.31 2rqeA8 PHE 78 HB2 -0.11 -0.07 -0.03 -0.04 3.15 2.90 2rqeA8 PHE 78 HB3 -0.04 0.01 -0.08 -0.04 3.06 2.90 2rqeA8 PHE 78 HD2 0.17 -0.04 -0.09 -0.04 7.28 7.29 2rqeA8 PHE 78 HE2 0.25 -0.01 -0.05 -0.04 7.38 7.53 2rqeA8 PHE 78 HZ 0.11 -0.00 -0.06 -0.04 7.32 7.32 2rqeA8 VAL 79 H 0.00 0.57 0.25 -0.55 8.24 8.51 2rqeA8 VAL 79 HA -0.03 0.38 0.83 -0.75 4.13 4.55 2rqeA8 VAL 79 HB -0.07 -0.16 0.14 -0.04 2.12 2.00 2rqeA8 VAL 79 HG13 -0.49 0.02 -0.04 -0.04 0.97 0.43 2rqeA8 VAL 79 HG23 0.03 -0.03 -0.19 -0.04 0.95 0.72 2rqeA8 ILE 80 H 0.15 0.28 0.23 -0.55 8.25 8.36 2rqeA8 ILE 80 HA 0.17 0.04 0.81 -0.75 4.18 4.44 2rqeA8 ILE 80 HB 0.11 -0.06 0.12 -0.04 1.89 2.02 2rqeA8 ILE 80 HG12 0.14 0.11 0.02 -0.04 1.49 1.71 2rqeA8 ILE 80 HG13 0.13 -0.08 -0.77 -0.04 1.21 0.46 2rqeA8 ILE 80 HG23 0.08 0.01 -0.15 -0.04 0.93 0.84 2rqeA8 ILE 80 HD13 0.07 0.02 -0.12 -0.04 0.88 0.81 2rqeA8 LYS 81 H 0.24 0.12 0.15 -0.55 8.42 8.38 2rqeA8 LYS 81 HA 0.05 0.26 1.10 -0.75 4.32 4.97 2rqeA8 LYS 81 HB2 -0.93 -0.11 -0.20 -0.04 1.87 0.59 2rqeA8 LYS 81 HB3 -0.18 -0.01 -0.01 -0.04 1.79 1.55 2rqeA8 LYS 81 HG2 -0.15 0.08 -0.14 -0.04 1.46 1.20 2rqeA8 LYS 81 HG3 -0.52 -0.08 -0.50 -0.04 1.46 0.31 2rqeA8 LYS 81 HD2 -0.51 -0.05 -0.18 -0.04 1.69 0.90 2rqeA8 LYS 81 HD3 -0.06 -0.02 -0.23 -0.04 1.68 1.32 2rqeA8 LYS 81 HE2 -0.10 0.02 -0.11 -0.04 2.99 2.76 2rqeA8 LYS 81 HE3 -0.15 0.06 -0.10 -0.04 2.99 2.76 2rqeA8 ASP 82 H 0.00 0.37 0.19 -0.55 8.40 8.41 2rqeA8 ASP 82 HA 0.01 0.09 0.32 -0.75 4.63 4.30 2rqeA8 ASP 82 HB2 -0.02 -0.06 -0.29 -0.04 2.71 2.29 2rqeA8 ASP 82 HB3 0.01 0.07 0.18 -0.04 2.70 2.92 2rqeA8 GLY 83 H 0.04 0.00 -0.52 -0.55 8.43 7.41 2rqeA8 GLY 83 HA2 0.03 -0.03 0.14 -0.51 4.01 3.64 2rqeA8 GLY 83 HA3 0.02 0.08 0.29 -0.51 4.01 3.89 2rqeA8 LEU 84 H 0.01 0.30 -0.36 -0.55 8.37 7.78 2rqeA8 LEU 84 HA -0.08 0.21 0.85 -0.75 4.35 4.57 2rqeA8 LEU 84 HB2 -0.00 0.09 0.12 -0.04 1.64 1.81 2rqeA8 LEU 84 HB3 -0.45 0.02 -0.06 -0.04 1.64 1.11 2rqeA8 LEU 84 HG -0.01 0.15 -0.09 -0.04 1.64 1.64 2rqeA8 LEU 84 HD13 0.12 -0.03 -0.05 -0.04 0.93 0.93 2rqeA8 LEU 84 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2rqeA8 GLY 85 H -0.07 -0.16 0.10 -0.55 8.43 7.75 2rqeA8 GLY 85 HA2 0.04 0.04 0.55 -0.51 4.01 4.13 2rqeA8 GLY 85 HA3 -0.04 0.23 0.68 -0.51 4.01 4.37 2rqeA8 TYR 86 H 0.11 0.25 0.14 -0.55 8.29 8.24 2rqeA8 TYR 86 HA -0.05 0.32 0.85 -0.75 4.56 4.92 2rqeA8 TYR 86 HB2 0.13 -0.10 -0.04 -0.04 3.06 3.00 2rqeA8 TYR 86 HB3 0.05 -0.09 0.10 -0.04 2.98 2.99 2rqeA8 TYR 86 HD2 0.12 -0.07 -0.02 -0.04 7.15 7.14 2rqeA8 TYR 86 HE2 0.01 0.05 -0.04 -0.04 6.85 6.83 2rqeA8 ARG 87 H 0.09 0.20 0.05 -0.55 8.46 8.24 2rqeA8 ARG 87 HA -0.17 0.02 0.53 -0.75 4.34 3.96 2rqeA8 ARG 87 HB2 -1.47 0.10 0.21 -0.04 1.90 0.70 2rqeA8 ARG 87 HB3 -0.37 -0.07 -0.12 -0.04 1.80 1.21 2rqeA8 ARG 87 HG2 0.12 0.11 0.07 -0.04 1.67 1.93 2rqeA8 ARG 87 HG3 0.23 -0.08 0.02 -0.04 1.67 1.80 2rqeA8 ARG 87 HD2 0.31 -0.06 -0.06 -0.04 3.22 3.36 2rqeA8 ARG 87 HD3 0.10 -0.04 -0.08 -0.04 3.22 3.16 2rqeA8 GLN 88 H 0.02 0.18 0.23 -0.55 8.47 8.36 2rqeA8 GLN 88 HA 0.08 0.31 0.69 -0.75 4.36 4.69 2rqeA8 GLN 88 HB2 0.03 -0.03 0.12 -0.04 2.15 2.23 2rqeA8 GLN 88 HB3 0.11 -0.14 0.10 -0.04 2.02 2.06 2rqeA8 GLN 88 HG2 0.39 -0.09 0.08 -0.04 2.40 2.74 2rqeA8 GLN 88 HG3 0.24 -0.05 0.24 -0.04 2.39 2.78 2rqeA8 GLN 88 HE21 0.30 -0.19 0.03 -0.04 6.97 7.06 2rqeA8 GLN 88 HE22 0.11 -0.00 -0.80 -0.04 7.69 6.96 2rqeA8 ASP 89 H 0.10 0.24 0.27 -0.55 8.40 8.46 2rqeA8 ASP 89 HA 0.09 0.17 0.80 -0.75 4.63 4.94 2rqeA8 ASP 89 HB2 -0.05 -0.01 0.14 -0.04 2.71 2.75 2rqeA8 ASP 89 HB3 -0.00 0.10 -0.13 -0.04 2.70 2.63 2rqeA8 ASN 90 H -0.04 0.17 0.10 -0.55 8.53 8.21 2rqeA8 ASN 90 HA -0.09 0.04 0.39 -0.75 4.76 4.35 2rqeA8 ASN 90 HB2 -0.12 -0.03 -0.37 -0.04 2.88 2.32 2rqeA8 ASN 90 HB3 -0.34 0.05 0.25 -0.04 2.79 2.71 2rqeA8 ASN 90 HD21 -0.08 -0.05 0.00 -0.04 7.03 6.87 2rqeA8 ASN 90 HD22 -0.08 0.01 0.02 -0.04 7.74 7.64 2rqeA8 GLY 91 H -0.08 0.29 -0.87 -0.55 8.43 7.22 2rqeA8 GLY 91 HA2 0.18 0.02 0.45 -0.51 4.01 4.15 2rqeA8 GLY 91 HA3 0.19 -0.04 0.33 -0.51 4.01 3.98 2rqeA8 GLU 92 H -1.66 0.12 -0.01 -0.55 8.60 6.50 2rqeA8 GLU 92 HA -0.13 0.22 0.66 -0.75 4.29 4.29 2rqeA8 GLU 92 HB2 -0.06 0.30 -0.11 -0.04 2.09 2.17 2rqeA8 GLU 92 HB3 -0.41 -0.06 -0.03 -0.04 1.99 1.45 2rqeA8 GLU 92 HG2 -0.14 -0.07 -0.19 -0.04 2.34 1.91 2rqeA8 GLU 92 HG3 0.12 0.01 0.06 -0.04 2.34 2.49 2rqeA8 TRP 93 H -0.11 0.48 0.24 -0.55 7.97 8.04 2rqeA8 TRP 93 HA 0.00 0.12 0.71 -0.75 4.62 4.70 2rqeA8 TRP 93 HB2 0.07 -0.11 0.00 -0.04 3.23 3.15 2rqeA8 TRP 93 HB3 0.04 0.08 -0.02 -0.04 3.23 3.29 2rqeA8 TRP 93 HD1 0.04 0.01 0.12 -0.04 7.22 7.35 2rqeA8 TRP 93 HE1 0.02 -0.03 0.10 -0.04 10.20 10.24 2rqeA8 TRP 93 HE3 0.28 -0.02 -0.32 -0.04 7.59 7.50 2rqeA8 TRP 93 HZ2 -0.03 0.04 0.07 -0.04 7.44 7.48 2rqeA8 TRP 93 HZ3 -0.03 -0.05 -0.03 -0.04 7.13 6.98 2rqeA8 TRP 93 HH2 -0.16 0.06 0.01 -0.04 7.19 7.05 2rqeA8 THR 94 H 0.09 0.18 0.13 -0.55 8.28 8.12 2rqeA8 THR 94 HA 0.02 0.10 0.84 -0.75 4.39 4.60 2rqeA8 THR 94 HB 0.04 -0.03 0.08 -0.04 4.32 4.37 2rqeA8 THR 94 HG23 0.02 0.10 -0.05 -0.04 1.22 1.25 2rqeA8 VAL 95 H 0.01 0.61 0.15 -0.55 8.24 8.46 2rqeA8 VAL 95 HA -0.01 0.06 0.36 -0.75 4.13 3.79 2rqeA8 VAL 95 HB -0.06 -0.18 0.11 -0.04 2.12 1.95 2rqeA8 VAL 95 HG13 -0.17 -0.01 -0.28 -0.04 0.97 0.48 2rqeA8 VAL 95 HG23 -0.00 0.02 -0.18 -0.04 0.95 0.74 2rqeA8 GLU 96 H -0.03 0.16 0.23 -0.55 8.60 8.42 2rqeA8 GLU 96 HA -0.05 0.16 0.81 -0.75 4.29 4.44 2rqeA8 GLU 96 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 2rqeA8 GLU 96 HB3 0.01 -0.02 0.18 -0.04 1.99 2.11 2rqeA8 GLU 96 HG2 0.00 0.16 -0.48 -0.04 2.34 1.97 2rqeA8 GLU 96 HG3 0.03 0.04 -0.15 -0.04 2.34 2.22 2rqeA8 GLY 97 H -0.12 0.01 0.08 -0.55 8.43 7.86 2rqeA8 GLY 97 HA2 -0.01 0.28 0.94 -0.51 4.01 4.71 2rqeA8 GLY 97 HA3 -0.03 -0.01 0.32 -0.51 4.01 3.78 2rqeA8 PHE 98 H 0.09 0.27 0.21 -0.55 8.34 8.36 2rqeA8 PHE 98 HA 0.02 0.36 0.75 -0.75 4.62 4.99 2rqeA8 PHE 98 HB2 0.02 -0.04 -0.13 -0.04 3.15 2.95 2rqeA8 PHE 98 HB3 0.02 0.01 -0.04 -0.04 3.06 3.01 2rqeA8 PHE 98 HD2 0.03 0.05 0.09 -0.04 7.28 7.41 2rqeA8 PHE 98 HE2 0.02 0.03 0.04 -0.04 7.38 7.44 2rqeA8 PHE 98 HZ 0.01 -0.00 0.07 -0.04 7.32 7.35 2rqeA8 VAL 99 H 0.34 0.52 0.20 -0.55 8.24 8.75 2rqeA8 VAL 99 HA 0.06 0.14 0.45 -0.75 4.13 4.02 2rqeA8 VAL 99 HB 0.00 -0.04 -0.04 -0.04 2.12 2.01 2rqeA8 VAL 99 HG13 0.02 0.03 0.07 -0.04 0.97 1.04 2rqeA8 VAL 99 HG23 0.03 -0.05 -0.58 -0.04 0.95 0.31 2rqeA8 ASP 100 H -0.02 0.27 0.12 -0.55 8.40 8.23 2rqeA8 ASP 100 HA -0.08 0.07 0.79 -0.75 4.63 4.66 2rqeA8 ASP 100 HB2 -0.08 -0.01 0.07 -0.04 2.71 2.64 2rqeA8 ASP 100 HB3 -0.18 0.04 0.03 -0.04 2.70 2.55 2rqeA8 GLU 101 H -0.08 0.17 0.04 -0.55 8.60 8.19 2rqeA8 GLU 101 HA -0.06 0.14 0.53 -0.75 4.29 4.14 2rqeA8 GLU 101 HB2 -0.06 -0.07 0.03 -0.04 2.09 1.95 2rqeA8 GLU 101 HB3 -0.06 0.06 0.13 -0.04 1.99 2.09 2rqeA8 GLU 101 HG2 -0.07 0.02 0.06 -0.04 2.34 2.31 2rqeA8 GLU 101 HG3 -0.10 -0.03 -0.01 -0.04 2.34 2.17 2rqeA8 ALA 102 H -0.07 0.25 -0.94 -0.55 8.40 7.10 2rqeA8 ALA 102 HA -0.05 0.25 0.60 -0.75 4.34 4.38 2rqeA8 ALA 102 HB3 -0.08 0.00 -0.08 -0.04 1.41 1.21