============================================================================= 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 2.423 1.937 -4.484 -99.200 -91.000 HIS 12 0.900 11.738 -9.449 -33.373 -99.200 -91.000 PHE 25 1.000 12.522 1.183 -5.751 -99.200 -91.000 PHE 28 1.000 13.635 -3.392 -9.079 -99.200 -91.000 PHE 30 1.000 14.094 -6.874 -12.883 -99.200 -91.000 HIS 31 0.900 15.729 -14.804 -9.290 -99.200 -91.000 HIS 45 0.900 13.033 -21.407 -17.512 -99.200 -91.000 TRP 46 1.040 13.462 -14.775 -17.849 -99.200 -91.000 TRP6 46 1.020 11.163 -14.277 -18.030 -99.200 -91.000 TRP 58 1.040 16.035 0.621 -10.149 -99.200 -91.000 TRP6 58 1.020 17.955 -0.075 -8.967 -99.200 -91.000 PHE 60 1.000 16.350 -8.819 -17.327 -99.200 -91.000 TYR 74 0.840 0.609 -15.461 -15.719 -99.200 -91.000 PHE 75 1.000 8.349 -11.014 -12.712 -99.200 -91.000 TRP 76 1.040 8.517 -13.974 -6.682 -99.200 -91.000 TRP6 76 1.020 10.134 -13.845 -4.968 -99.200 -91.000 PHE 78 1.000 12.996 -9.154 -1.344 -99.200 -91.000 TYR 86 0.840 9.180 -0.440 0.160 -99.200 -91.000 TRP 93 1.040 2.831 -7.061 -14.215 -99.200 -91.000 TRP6 93 1.020 3.939 -8.288 -12.532 -99.200 -91.000 PHE 98 1.000 5.523 -6.811 -30.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rqeA1 TYR 1 H 0.16 0.00 0.11 -0.55 8.29 8.01 2rqeA1 TYR 1 HA 0.02 -0.06 0.17 -0.75 4.56 3.94 2rqeA1 TYR 1 HB2 0.01 0.00 0.02 -0.04 3.06 3.05 2rqeA1 TYR 1 HB3 -0.01 -0.04 -0.10 -0.04 2.98 2.79 2rqeA1 TYR 1 HD2 -0.02 -0.06 -0.18 -0.04 7.15 6.86 2rqeA1 TYR 1 HE2 0.01 -0.01 -0.27 -0.04 6.85 6.54 2rqeA1 GLU 2 H -0.15 0.22 -0.05 -0.55 8.60 8.08 2rqeA1 GLU 2 HA 0.30 0.10 0.80 -0.75 4.29 4.74 2rqeA1 GLU 2 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 2rqeA1 GLU 2 HB3 0.08 0.21 0.20 -0.04 1.99 2.44 2rqeA1 GLU 2 HG2 0.13 0.20 -0.29 -0.04 2.34 2.34 2rqeA1 GLU 2 HG3 0.04 -0.03 -0.05 -0.04 2.34 2.25 2rqeA1 ALA 3 H -0.00 0.10 -0.09 -0.55 8.40 7.87 2rqeA1 ALA 3 HA 0.07 -0.01 0.31 -0.75 4.34 3.96 2rqeA1 ALA 3 HB3 -0.03 0.01 -0.13 -0.04 1.41 1.22 2rqeA1 PRO 4 HA 0.35 0.08 0.38 -0.51 4.44 4.74 2rqeA1 PRO 4 HB2 0.16 0.14 0.03 -0.04 2.28 2.57 2rqeA1 PRO 4 HB3 0.19 -0.01 0.08 -0.04 2.02 2.23 2rqeA1 PRO 4 HG2 0.15 0.01 -0.04 -0.04 2.03 2.10 2rqeA1 PRO 4 HG3 0.32 0.13 0.06 -0.04 2.03 2.49 2rqeA1 PRO 4 HD2 0.09 0.02 0.13 -0.04 3.68 3.87 2rqeA1 PRO 4 HD3 0.31 0.07 0.10 -0.04 3.65 4.09 2rqeA1 PRO 5 HA 0.18 0.04 0.47 -0.51 4.44 4.62 2rqeA1 PRO 5 HB2 0.14 0.08 -0.04 -0.04 2.28 2.42 2rqeA1 PRO 5 HB3 0.17 0.03 0.11 -0.04 2.02 2.29 2rqeA1 PRO 5 HG2 0.11 0.02 0.10 -0.04 2.03 2.21 2rqeA1 PRO 5 HG3 0.13 0.04 0.08 -0.04 2.03 2.24 2rqeA1 PRO 5 HD2 0.17 0.06 0.21 -0.04 3.68 4.08 2rqeA1 PRO 5 HD3 0.20 0.14 0.18 -0.04 3.65 4.12 2rqeA1 ALA 6 H -0.06 0.10 0.17 -0.55 8.40 8.06 2rqeA1 ALA 6 HA -0.12 0.11 0.55 -0.75 4.34 4.13 2rqeA1 ALA 6 HB3 -0.50 -0.01 -0.06 -0.04 1.41 0.80 2rqeA1 THR 7 H -0.08 0.70 0.29 -0.55 8.28 8.64 2rqeA1 THR 7 HA -0.06 0.15 0.70 -0.75 4.39 4.43 2rqeA1 THR 7 HB -0.02 -0.03 0.23 -0.04 4.32 4.46 2rqeA1 THR 7 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 2rqeA1 LEU 8 H -0.20 0.34 -0.11 -0.55 8.37 7.85 2rqeA1 LEU 8 HA -0.11 0.05 0.74 -0.75 4.35 4.28 2rqeA1 LEU 8 HB2 -0.10 0.01 0.07 -0.04 1.64 1.58 2rqeA1 LEU 8 HB3 -0.14 0.02 -0.01 -0.04 1.64 1.47 2rqeA1 LEU 8 HG -0.35 -0.09 -0.23 -0.04 1.64 0.93 2rqeA1 LEU 8 HD13 -0.84 0.08 -0.05 -0.04 0.93 0.09 2rqeA1 LEU 8 HD23 -0.14 -0.02 -0.14 -0.04 0.89 0.55 2rqeA1 GLU 9 H -0.07 0.42 0.29 -0.55 8.60 8.70 2rqeA1 GLU 9 HA -0.05 0.10 0.45 -0.75 4.29 4.03 2rqeA1 GLU 9 HB2 -0.06 -0.11 0.01 -0.04 2.09 1.89 2rqeA1 GLU 9 HB3 -0.03 -0.05 -0.09 -0.04 1.99 1.78 2rqeA1 GLU 9 HG2 -0.04 0.13 -0.05 -0.04 2.34 2.33 2rqeA1 GLU 9 HG3 -0.04 -0.05 -0.07 -0.04 2.34 2.13 2rqeA1 ALA 10 H -0.06 0.19 0.01 -0.55 8.40 7.99 2rqeA1 ALA 10 HA -0.08 0.12 0.85 -0.75 4.34 4.48 2rqeA1 ALA 10 HB3 -0.36 -0.10 0.02 -0.04 1.41 0.94 2rqeA1 ILE 11 H -0.03 -0.02 0.01 -0.55 8.25 7.67 2rqeA1 ILE 11 HA 0.05 0.09 0.42 -0.75 4.18 3.98 2rqeA1 ILE 11 HB -0.01 0.40 -0.39 -0.04 1.89 1.85 2rqeA1 ILE 11 HG12 -0.06 -0.16 -0.07 -0.04 1.49 1.17 2rqeA1 ILE 11 HG13 -0.10 -0.05 -0.51 -0.04 1.21 0.51 2rqeA1 ILE 11 HG23 -0.00 0.03 -0.13 -0.04 0.93 0.79 2rqeA1 ILE 11 HD13 -0.06 0.01 -0.30 -0.04 0.88 0.50 2rqeA1 HIS 12 H 0.08 -0.03 0.15 -0.55 8.41 8.06 2rqeA1 HIS 12 HA 0.11 0.12 0.43 -0.75 4.63 4.54 2rqeA1 HIS 12 HB2 0.01 -0.09 0.17 -0.04 3.26 3.31 2rqeA1 HIS 12 HB3 0.02 -0.02 0.05 -0.04 3.20 3.21 2rqeA1 HIS 12 HD2 -0.02 -0.03 0.05 -0.04 6.97 6.92 2rqeA1 HIS 12 HE1 -0.07 0.00 0.04 -0.04 7.75 7.67 2rqeA1 PRO 13 HA 0.08 0.05 0.51 -0.51 4.44 4.58 2rqeA1 PRO 13 HB2 0.01 0.03 0.15 -0.04 2.28 2.43 2rqeA1 PRO 13 HB3 0.06 0.05 0.08 -0.04 2.02 2.16 2rqeA1 PRO 13 HG2 -0.10 0.03 -0.02 -0.04 2.03 1.90 2rqeA1 PRO 13 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 2rqeA1 PRO 13 HD2 -0.24 0.04 0.20 -0.04 3.68 3.64 2rqeA1 PRO 13 HD3 0.25 0.15 0.21 -0.04 3.65 4.22 2rqeA1 LYS 14 H 0.09 0.12 -1.31 -0.55 8.42 6.76 2rqeA1 LYS 14 HA 0.03 0.22 0.68 -0.75 4.32 4.50 2rqeA1 LYS 14 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 2rqeA1 LYS 14 HB3 -0.00 -0.01 -0.15 -0.04 1.79 1.58 2rqeA1 LYS 14 HG2 0.07 -0.10 -0.12 -0.04 1.46 1.28 2rqeA1 LYS 14 HG3 0.04 0.03 -0.22 -0.04 1.46 1.27 2rqeA1 LYS 14 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2rqeA1 LYS 14 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2rqeA1 LYS 14 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 2rqeA1 LYS 14 HE3 0.08 -0.07 -0.01 -0.04 2.99 2.95 2rqeA1 GLY 15 H 0.06 0.63 -0.10 -0.55 8.43 8.48 2rqeA1 GLY 15 HA2 0.02 -0.54 -0.02 -0.51 4.01 2.97 2rqeA1 GLY 15 HA3 -0.03 0.35 0.47 -0.51 4.01 4.29 2rqeA1 LEU 16 H -0.16 0.09 0.13 -0.55 8.37 7.89 2rqeA1 LEU 16 HA -0.08 0.09 0.65 -0.75 4.35 4.25 2rqeA1 LEU 16 HB2 -0.05 0.14 -0.27 -0.04 1.64 1.43 2rqeA1 LEU 16 HB3 -0.29 -0.09 -0.14 -0.04 1.64 1.08 2rqeA1 LEU 16 HG -0.18 0.05 -0.16 -0.04 1.64 1.31 2rqeA1 LEU 16 HD13 -0.06 0.04 -0.02 -0.04 0.93 0.84 2rqeA1 LEU 16 HD23 -0.16 -0.01 -0.15 -0.04 0.89 0.52 2rqeA1 ARG 17 H -0.12 0.20 0.04 -0.55 8.46 8.03 2rqeA1 ARG 17 HA -0.24 0.35 1.07 -0.75 4.34 4.77 2rqeA1 ARG 17 HB2 -0.13 0.01 -0.11 -0.04 1.90 1.63 2rqeA1 ARG 17 HB3 -0.08 -0.10 0.02 -0.04 1.80 1.59 2rqeA1 ARG 17 HG2 -0.07 -0.04 -0.18 -0.04 1.67 1.34 2rqeA1 ARG 17 HG3 -0.12 0.23 0.08 -0.04 1.67 1.83 2rqeA1 ARG 17 HD2 -0.10 0.04 -0.08 -0.04 3.22 3.04 2rqeA1 ARG 17 HD3 -0.06 -0.06 -0.09 -0.04 3.22 2.97 2rqeA1 VAL 18 H -0.02 0.58 0.13 -0.55 8.24 8.39 2rqeA1 VAL 18 HA -0.03 0.19 0.74 -0.75 4.13 4.27 2rqeA1 VAL 18 HB 0.31 -0.04 -0.07 -0.04 2.12 2.28 2rqeA1 VAL 18 HG13 -0.01 0.00 -0.35 -0.04 0.97 0.58 2rqeA1 VAL 18 HG23 -0.15 -0.01 -0.30 -0.04 0.95 0.45 2rqeA1 SER 19 H -0.02 0.50 0.12 -0.55 8.46 8.51 2rqeA1 SER 19 HA 0.05 0.48 1.11 -0.75 4.49 5.37 2rqeA1 SER 19 HB2 -0.00 -0.11 -0.04 -0.04 3.95 3.76 2rqeA1 SER 19 HB3 0.00 0.04 0.00 -0.04 3.93 3.93 2rqeA1 VAL 20 H 0.09 0.41 0.15 -0.55 8.24 8.34 2rqeA1 VAL 20 HA 0.04 0.21 0.81 -0.75 4.13 4.44 2rqeA1 VAL 20 HB 0.06 0.16 -0.09 -0.04 2.12 2.20 2rqeA1 VAL 20 HG13 -0.16 0.04 -0.38 -0.04 0.97 0.42 2rqeA1 VAL 20 HG23 -0.11 -0.03 -0.13 -0.04 0.95 0.64 2rqeA1 PRO 21 HA 0.17 0.03 0.46 -0.51 4.44 4.60 2rqeA1 PRO 21 HB2 0.15 0.05 -0.05 -0.04 2.28 2.39 2rqeA1 PRO 21 HB3 0.11 0.04 0.06 -0.04 2.02 2.19 2rqeA1 PRO 21 HG2 0.17 -0.03 0.10 -0.04 2.03 2.22 2rqeA1 PRO 21 HG3 0.11 0.08 0.07 -0.04 2.03 2.25 2rqeA1 PRO 21 HD2 0.10 0.17 0.13 -0.04 3.68 4.05 2rqeA1 PRO 21 HD3 0.08 0.16 0.15 -0.04 3.65 4.00 2rqeA1 ASP 22 H 0.27 0.22 0.31 -0.55 8.40 8.65 2rqeA1 ASP 22 HA 0.94 0.00 0.67 -0.75 4.63 5.49 2rqeA1 ASP 22 HB2 0.51 -0.10 0.12 -0.04 2.71 3.21 2rqeA1 ASP 22 HB3 0.19 0.42 0.32 -0.04 2.70 3.59 2rqeA1 GLU 23 H 0.20 0.05 0.22 -0.55 8.60 8.52 2rqeA1 GLU 23 HA 0.01 0.28 0.89 -0.75 4.29 4.72 2rqeA1 GLU 23 HB2 -0.10 -0.01 0.02 -0.04 2.09 1.96 2rqeA1 GLU 23 HB3 -0.24 0.01 0.04 -0.04 1.99 1.76 2rqeA1 GLU 23 HG2 -0.06 0.02 0.05 -0.04 2.34 2.31 2rqeA1 GLU 23 HG3 0.03 0.07 -0.14 -0.04 2.34 2.25 2rqeA1 GLY 24 H -0.01 -0.20 0.11 -0.55 8.43 7.80 2rqeA1 GLY 24 HA2 0.02 0.11 0.26 -0.51 4.01 3.89 2rqeA1 GLY 24 HA3 -0.13 0.23 0.88 -0.51 4.01 4.49 2rqeA1 PHE 25 H 0.30 -0.16 0.18 -0.55 8.34 8.11 2rqeA1 PHE 25 HA 0.07 0.07 0.55 -0.75 4.62 4.56 2rqeA1 PHE 25 HB2 0.22 0.04 -0.00 -0.04 3.15 3.37 2rqeA1 PHE 25 HB3 -0.38 -0.03 0.05 -0.04 3.06 2.66 2rqeA1 PHE 25 HD2 0.13 -0.08 0.01 -0.04 7.28 7.30 2rqeA1 PHE 25 HE2 -0.06 0.16 0.06 -0.04 7.38 7.50 2rqeA1 PHE 25 HZ -0.11 0.08 0.01 -0.04 7.32 7.26 2rqeA1 SER 26 H 0.22 0.30 0.33 -0.55 8.46 8.76 2rqeA1 SER 26 HA 0.44 0.21 0.89 -0.75 4.49 5.28 2rqeA1 SER 26 HB2 0.17 -0.02 0.01 -0.04 3.95 4.07 2rqeA1 SER 26 HB3 0.14 0.08 0.16 -0.04 3.93 4.27 2rqeA1 LEU 27 H 0.01 -0.11 0.25 -0.55 8.37 7.98 2rqeA1 LEU 27 HA 0.17 0.28 0.72 -0.75 4.35 4.78 2rqeA1 LEU 27 HB2 0.12 0.14 -0.01 -0.04 1.64 1.85 2rqeA1 LEU 27 HB3 0.06 -0.11 -0.07 -0.04 1.64 1.48 2rqeA1 LEU 27 HG 0.09 0.02 -0.17 -0.04 1.64 1.54 2rqeA1 LEU 27 HD13 0.03 -0.04 -0.57 -0.04 0.93 0.31 2rqeA1 LEU 27 HD23 0.11 0.00 -0.21 -0.04 0.89 0.75 2rqeA1 PHE 28 H 0.10 0.65 0.24 -0.55 8.34 8.78 2rqeA1 PHE 28 HA -0.26 0.32 1.10 -0.75 4.62 5.02 2rqeA1 PHE 28 HB2 -0.81 -0.01 -0.08 -0.04 3.15 2.21 2rqeA1 PHE 28 HB3 0.05 -0.09 -0.03 -0.04 3.06 2.94 2rqeA1 PHE 28 HD2 -1.32 -0.03 -0.04 -0.04 7.28 5.84 2rqeA1 PHE 28 HE2 -0.74 -0.02 -0.13 -0.04 7.38 6.45 2rqeA1 PHE 28 HZ -0.47 0.05 -0.14 -0.04 7.32 6.71 2rqeA1 ALA 29 H 0.31 0.62 0.36 -0.55 8.40 9.14 2rqeA1 ALA 29 HA 0.24 0.19 1.17 -0.75 4.34 5.19 2rqeA1 ALA 29 HB3 0.12 -0.01 0.03 -0.04 1.41 1.50 2rqeA1 PHE 30 H 0.25 0.76 0.26 -0.55 8.34 9.06 2rqeA1 PHE 30 HA -0.00 0.15 0.98 -0.75 4.62 5.00 2rqeA1 PHE 30 HB2 -0.51 -0.01 -0.01 -0.04 3.15 2.58 2rqeA1 PHE 30 HB3 -0.52 -0.03 -0.14 -0.04 3.06 2.33 2rqeA1 PHE 30 HD2 -0.37 -0.14 -0.46 -0.04 7.28 6.27 2rqeA1 PHE 30 HE2 -0.64 0.01 -0.19 -0.04 7.38 6.52 2rqeA1 PHE 30 HZ -0.63 0.06 -0.18 -0.04 7.32 6.53 2rqeA1 HIS 31 H 0.12 0.32 0.07 -0.55 8.41 8.37 2rqeA1 HIS 31 HA 0.05 0.33 0.61 -0.75 4.63 4.87 2rqeA1 HIS 31 HB2 -0.49 -0.03 -0.03 -0.04 3.26 2.67 2rqeA1 HIS 31 HB3 -0.21 -0.06 0.12 -0.04 3.20 3.01 2rqeA1 HIS 31 HD2 -0.02 -0.07 -0.02 -0.04 6.97 6.82 2rqeA1 HIS 31 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 2rqeA1 GLY 32 H 0.23 0.19 0.11 -0.55 8.43 8.40 2rqeA1 GLY 32 HA2 0.31 0.19 0.86 -0.51 4.01 4.86 2rqeA1 GLY 32 HA3 -0.38 0.03 0.31 -0.51 4.01 3.47 2rqeA1 LYS 33 H 0.14 0.25 0.16 -0.55 8.42 8.41 2rqeA1 LYS 33 HA -1.09 0.12 0.87 -0.75 4.32 3.47 2rqeA1 LYS 33 HB2 -0.01 0.32 0.09 -0.04 1.87 2.22 2rqeA1 LYS 33 HB3 -0.26 0.01 0.19 -0.04 1.79 1.69 2rqeA1 LYS 33 HG2 -0.04 0.07 -0.10 -0.04 1.46 1.36 2rqeA1 LYS 33 HG3 -0.01 -0.30 -0.64 -0.04 1.46 0.47 2rqeA1 LYS 33 HD2 0.14 -0.05 -0.09 -0.04 1.69 1.64 2rqeA1 LYS 33 HD3 0.14 0.20 -0.07 -0.04 1.68 1.91 2rqeA1 LYS 33 HE2 0.08 0.06 -0.39 -0.04 2.99 2.70 2rqeA1 LYS 33 HE3 0.02 0.01 -0.12 -0.04 2.99 2.86 2rqeA1 LEU 34 H -0.29 0.25 0.20 -0.55 8.37 7.98 2rqeA1 LEU 34 HA 0.10 0.19 1.06 -0.75 4.35 4.94 2rqeA1 LEU 34 HB2 0.14 -0.02 -0.10 -0.04 1.64 1.61 2rqeA1 LEU 34 HB3 -0.11 0.03 0.05 -0.04 1.64 1.57 2rqeA1 LEU 34 HG 0.06 0.06 -0.05 -0.04 1.64 1.66 2rqeA1 LEU 34 HD13 0.12 -0.02 0.02 -0.04 0.93 1.01 2rqeA1 LEU 34 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79 2rqeA1 ASN 35 H 0.11 0.56 0.32 -0.55 8.53 8.97 2rqeA1 ASN 35 HA 0.32 0.00 0.31 -0.75 4.76 4.65 2rqeA1 ASN 35 HB2 0.05 0.02 -0.20 -0.04 2.88 2.72 2rqeA1 ASN 35 HB3 0.08 0.03 0.26 -0.04 2.79 3.12 2rqeA1 ASN 35 HD21 0.06 0.01 0.08 -0.04 7.03 7.14 2rqeA1 ASN 35 HD22 0.06 0.03 0.08 -0.04 7.74 7.88 2rqeA1 GLU 36 H 0.35 -0.02 -0.76 -0.55 8.60 7.62 2rqeA1 GLU 36 HA 0.04 0.05 0.53 -0.75 4.29 4.15 2rqeA1 GLU 36 HB2 0.02 0.17 -0.09 -0.04 2.09 2.15 2rqeA1 GLU 36 HB3 0.03 -0.12 -0.02 -0.04 1.99 1.84 2rqeA1 GLU 36 HG2 0.03 -0.07 -0.12 -0.04 2.34 2.13 2rqeA1 GLU 36 HG3 0.04 0.11 -0.08 -0.04 2.34 2.36 2rqeA1 GLU 37 H -0.04 0.17 0.11 -0.55 8.60 8.29 2rqeA1 GLU 37 HA 0.23 0.25 0.91 -0.75 4.29 4.93 2rqeA1 GLU 37 HB2 0.04 0.06 0.08 -0.04 2.09 2.23 2rqeA1 GLU 37 HB3 -0.25 -0.02 0.01 -0.04 1.99 1.69 2rqeA1 GLU 37 HG2 -0.17 -0.06 0.06 -0.04 2.34 2.14 2rqeA1 GLU 37 HG3 -0.04 0.03 -0.11 -0.04 2.34 2.18 2rqeA1 MET 38 H 0.20 0.13 0.13 -0.55 8.47 8.39 2rqeA1 MET 38 HA 0.09 0.23 0.76 -0.75 4.52 4.85 2rqeA1 MET 38 HB2 0.17 -0.07 0.08 -0.04 2.15 2.30 2rqeA1 MET 38 HB3 0.19 0.04 -0.03 -0.04 2.03 2.19 2rqeA1 MET 38 HG2 0.26 -0.04 -0.09 -0.04 2.63 2.72 2rqeA1 MET 38 HG3 0.47 -0.01 -0.01 -0.04 2.56 2.97 2rqeA1 MET 38 HE3 0.40 0.07 0.16 -0.04 2.10 2.69 2rqeA1 GLU 39 H 0.07 0.26 0.10 -0.55 8.60 8.49 2rqeA1 GLU 39 HA -0.01 0.11 0.72 -0.75 4.29 4.35 2rqeA1 GLU 39 HB2 -0.00 0.11 -0.17 -0.04 2.09 1.99 2rqeA1 GLU 39 HB3 0.01 0.02 -0.03 -0.04 1.99 1.94 2rqeA1 GLU 39 HG2 -0.02 0.03 -0.14 -0.04 2.34 2.17 2rqeA1 GLU 39 HG3 -0.03 -0.18 0.06 -0.04 2.34 2.15 2rqeA1 GLY 40 H -0.07 0.16 0.10 -0.55 8.43 8.08 2rqeA1 GLY 40 HA2 -0.10 0.04 0.29 -0.51 4.01 3.73 2rqeA1 GLY 40 HA3 -0.05 0.12 0.38 -0.51 4.01 3.95 2rqeA1 LEU 41 H -0.24 -0.02 -0.24 -0.55 8.37 7.33 2rqeA1 LEU 41 HA -0.71 -0.04 0.23 -0.75 4.35 3.09 2rqeA1 LEU 41 HB2 -0.52 0.10 -0.13 -0.04 1.64 1.05 2rqeA1 LEU 41 HB3 -1.99 0.03 0.02 -0.04 1.64 -0.34 2rqeA1 LEU 41 HG -0.60 -0.10 -0.04 -0.04 1.64 0.86 2rqeA1 LEU 41 HD13 -0.37 0.01 -0.08 -0.04 0.93 0.45 2rqeA1 LEU 41 HD23 -1.62 0.01 -0.04 -0.04 0.89 -0.80 2rqeA1 GLU 42 H 0.35 -0.01 -0.12 -0.55 8.60 8.28 2rqeA1 GLU 42 HA 0.27 0.25 0.87 -0.75 4.29 4.92 2rqeA1 GLU 42 HB2 0.12 -0.03 0.06 -0.04 2.09 2.19 2rqeA1 GLU 42 HB3 0.10 0.16 -0.16 -0.04 1.99 2.05 2rqeA1 GLU 42 HG2 0.17 -0.17 -0.09 -0.04 2.34 2.21 2rqeA1 GLU 42 HG3 0.18 0.02 -0.52 -0.04 2.34 1.98 2rqeA1 ALA 43 H 0.14 0.17 0.07 -0.55 8.40 8.23 2rqeA1 ALA 43 HA 0.18 0.05 0.51 -0.75 4.34 4.33 2rqeA1 ALA 43 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 2rqeA1 GLY 44 H 0.22 0.21 0.02 -0.55 8.43 8.33 2rqeA1 GLY 44 HA2 0.11 0.05 0.19 -0.51 4.01 3.85 2rqeA1 GLY 44 HA3 0.11 -0.14 0.19 -0.51 4.01 3.66 2rqeA1 HIS 45 H -0.07 0.13 -0.04 -0.55 8.41 7.88 2rqeA1 HIS 45 HA -0.13 0.24 0.84 -0.75 4.63 4.82 2rqeA1 HIS 45 HB2 -0.46 -0.09 0.13 -0.04 3.26 2.81 2rqeA1 HIS 45 HB3 -0.86 -0.03 0.08 -0.04 3.20 2.35 2rqeA1 HIS 45 HD2 -0.22 -0.04 -0.06 -0.04 6.97 6.61 2rqeA1 HIS 45 HE1 -0.08 0.00 0.00 -0.04 7.75 7.64 2rqeA1 TRP 46 H -0.21 0.41 0.27 -0.55 7.97 7.90 2rqeA1 TRP 46 HA -0.05 0.08 0.50 -0.75 4.62 4.40 2rqeA1 TRP 46 HB2 -0.18 -0.24 0.08 -0.04 3.23 2.85 2rqeA1 TRP 46 HB3 -0.15 0.02 -0.07 -0.04 3.23 3.00 2rqeA1 TRP 46 HD1 0.07 0.05 -0.06 -0.04 7.22 7.23 2rqeA1 TRP 46 HE1 0.04 -0.08 -0.23 -0.04 10.20 9.88 2rqeA1 TRP 46 HE3 -0.34 -0.20 -0.31 -0.04 7.59 6.69 2rqeA1 TRP 46 HZ2 -0.03 -0.04 -0.19 -0.04 7.44 7.14 2rqeA1 TRP 46 HZ3 -0.31 0.14 -0.23 -0.04 7.13 6.69 2rqeA1 TRP 46 HH2 -0.08 0.04 -0.28 -0.04 7.19 6.83 2rqeA1 SER 47 H 0.02 0.14 0.12 -0.55 8.46 8.20 2rqeA1 SER 47 HA -1.44 0.19 0.80 -0.75 4.49 3.29 2rqeA1 SER 47 HB2 0.03 -0.02 0.01 -0.04 3.95 3.93 2rqeA1 SER 47 HB3 -0.09 0.13 -0.28 -0.04 3.93 3.65 2rqeA1 ARG 48 H -0.29 0.47 0.28 -0.55 8.46 8.37 2rqeA1 ARG 48 HA 0.00 0.10 0.47 -0.75 4.34 4.15 2rqeA1 ARG 48 HB2 -0.12 0.01 -0.43 -0.04 1.90 1.32 2rqeA1 ARG 48 HB3 -0.23 -0.07 -0.11 -0.04 1.80 1.34 2rqeA1 ARG 48 HG2 0.01 0.03 0.22 -0.04 1.67 1.89 2rqeA1 ARG 48 HG3 0.05 0.02 0.07 -0.04 1.67 1.77 2rqeA1 ARG 48 HD2 -0.05 -0.04 -0.10 -0.04 3.22 2.99 2rqeA1 ARG 48 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.08 2rqeA1 ASP 49 H 0.03 0.24 0.15 -0.55 8.40 8.27 2rqeA1 ASP 49 HA 0.13 0.13 1.07 -0.75 4.63 5.20 2rqeA1 ASP 49 HB2 0.11 0.07 0.07 -0.04 2.71 2.92 2rqeA1 ASP 49 HB3 0.09 -0.06 -0.13 -0.04 2.70 2.56 2rqeA1 ILE 50 H 0.16 0.36 0.12 -0.55 8.25 8.34 2rqeA1 ILE 50 HA 0.14 0.13 0.73 -0.75 4.18 4.42 2rqeA1 ILE 50 HB 0.51 -0.11 0.10 -0.04 1.89 2.35 2rqeA1 ILE 50 HG12 -0.18 -0.08 -0.12 -0.04 1.49 1.08 2rqeA1 ILE 50 HG13 -0.27 0.02 -0.16 -0.04 1.21 0.77 2rqeA1 ILE 50 HG23 0.33 -0.02 -0.07 -0.04 0.93 1.13 2rqeA1 ILE 50 HD13 -0.13 0.03 -0.11 -0.04 0.88 0.64 2rqeA1 THR 51 H 0.17 0.26 0.21 -0.55 8.28 8.38 2rqeA1 THR 51 HA 0.29 0.13 0.77 -0.75 4.39 4.82 2rqeA1 THR 51 HB 0.13 0.03 0.27 -0.04 4.32 4.71 2rqeA1 THR 51 HG23 0.11 -0.01 -0.03 -0.04 1.22 1.25 2rqeA1 LYS 52 H 0.50 0.04 -0.69 -0.55 8.42 7.72 2rqeA1 LYS 52 HA -0.07 0.06 0.30 -0.75 4.32 3.86 2rqeA1 LYS 52 HB2 0.02 0.18 0.33 -0.04 1.87 2.37 2rqeA1 LYS 52 HB3 0.03 -0.13 -0.26 -0.04 1.79 1.39 2rqeA1 LYS 52 HG2 -0.13 0.30 -0.31 -0.04 1.46 1.27 2rqeA1 LYS 52 HG3 -0.13 -0.07 0.02 -0.04 1.46 1.24 2rqeA1 LYS 52 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2rqeA1 LYS 52 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2rqeA1 LYS 52 HE2 -0.06 -0.03 -0.00 -0.04 2.99 2.85 2rqeA1 LYS 52 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 2rqeA1 PRO 53 HA -0.85 0.04 0.27 -0.51 4.44 3.38 2rqeA1 PRO 53 HB2 -0.57 -0.10 -0.21 -0.04 2.28 1.36 2rqeA1 PRO 53 HB3 -1.76 -0.02 -0.18 -0.04 2.02 0.01 2rqeA1 PRO 53 HG2 -0.38 0.02 -0.10 -0.04 2.03 1.53 2rqeA1 PRO 53 HG3 -0.53 0.07 -0.05 -0.04 2.03 1.47 2rqeA1 PRO 53 HD2 -0.35 0.16 0.14 -0.04 3.68 3.58 2rqeA1 PRO 53 HD3 -1.10 0.14 0.01 -0.04 3.65 2.66 2rqeA1 LYS 54 H -0.29 0.57 0.09 -0.55 8.42 8.23 2rqeA1 LYS 54 HA -0.13 0.07 0.64 -0.75 4.32 4.14 2rqeA1 LYS 54 HB2 -0.10 0.18 -0.08 -0.04 1.87 1.83 2rqeA1 LYS 54 HB3 -0.09 -0.06 0.17 -0.04 1.79 1.77 2rqeA1 LYS 54 HG2 -0.07 -0.02 -0.16 -0.04 1.46 1.16 2rqeA1 LYS 54 HG3 -0.07 0.03 0.02 -0.04 1.46 1.40 2rqeA1 LYS 54 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.52 2rqeA1 LYS 54 HD3 -0.06 0.00 -0.07 -0.04 1.68 1.52 2rqeA1 LYS 54 HE2 -0.06 0.06 -0.01 -0.04 2.99 2.93 2rqeA1 LYS 54 HE3 -0.07 -0.04 -0.07 -0.04 2.99 2.77 2rqeA1 ASN 55 H -0.10 0.21 0.12 -0.55 8.53 8.21 2rqeA1 ASN 55 HA -0.06 0.07 0.34 -0.75 4.76 4.36 2rqeA1 ASN 55 HB2 -0.05 -0.01 -0.33 -0.04 2.88 2.44 2rqeA1 ASN 55 HB3 -0.05 0.07 0.37 -0.04 2.79 3.15 2rqeA1 ASN 55 HD21 -0.02 0.01 0.07 -0.04 7.03 7.05 2rqeA1 ASN 55 HD22 -0.03 -0.01 0.27 -0.04 7.74 7.94 2rqeA1 GLY 56 H -0.12 0.02 -0.21 -0.55 8.43 7.57 2rqeA1 GLY 56 HA2 -0.08 0.02 0.30 -0.51 4.01 3.74 2rqeA1 GLY 56 HA3 -0.04 0.25 0.79 -0.51 4.01 4.50 2rqeA1 ARG 57 H -0.09 0.28 -0.47 -0.55 8.46 7.63 2rqeA1 ARG 57 HA 0.03 0.10 0.93 -0.75 4.34 4.64 2rqeA1 ARG 57 HB2 0.03 0.02 -0.16 -0.04 1.90 1.74 2rqeA1 ARG 57 HB3 0.12 0.23 0.03 -0.04 1.80 2.15 2rqeA1 ARG 57 HG2 0.06 0.01 -0.15 -0.04 1.67 1.54 2rqeA1 ARG 57 HG3 0.04 0.06 -0.65 -0.04 1.67 1.07 2rqeA1 ARG 57 HD2 -0.02 -0.00 -0.29 -0.04 3.22 2.87 2rqeA1 ARG 57 HD3 0.01 -0.01 -0.12 -0.04 3.22 3.06 2rqeA1 TRP 58 H 0.42 0.41 0.17 -0.55 7.97 8.42 2rqeA1 TRP 58 HA -0.02 0.07 0.68 -0.75 4.62 4.60 2rqeA1 TRP 58 HB2 -0.25 -0.02 0.17 -0.04 3.23 3.09 2rqeA1 TRP 58 HB3 -0.15 0.06 -0.03 -0.04 3.23 3.07 2rqeA1 TRP 58 HD1 0.21 0.13 -0.06 -0.04 7.22 7.46 2rqeA1 TRP 58 HE1 0.51 -0.18 0.01 -0.04 10.20 10.50 2rqeA1 TRP 58 HE3 0.13 0.05 -0.27 -0.04 7.59 7.47 2rqeA1 TRP 58 HZ2 0.29 0.16 -0.40 -0.04 7.44 7.45 2rqeA1 TRP 58 HZ3 0.16 0.02 -0.43 -0.04 7.13 6.84 2rqeA1 TRP 58 HH2 0.16 0.10 -0.64 -0.04 7.19 6.78 2rqeA1 ILE 59 H -0.01 0.28 0.23 -0.55 8.25 8.20 2rqeA1 ILE 59 HA 0.01 0.07 0.79 -0.75 4.18 4.30 2rqeA1 ILE 59 HB -0.05 0.03 0.05 -0.04 1.89 1.87 2rqeA1 ILE 59 HG12 -0.01 -0.05 -0.13 -0.04 1.49 1.26 2rqeA1 ILE 59 HG13 -0.02 -0.02 -0.23 -0.04 1.21 0.90 2rqeA1 ILE 59 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.69 2rqeA1 ILE 59 HD13 -0.04 0.07 0.02 -0.04 0.88 0.88 2rqeA1 PHE 60 H -0.01 0.19 0.06 -0.55 8.34 8.03 2rqeA1 PHE 60 HA -0.24 0.19 0.81 -0.75 4.62 4.62 2rqeA1 PHE 60 HB2 -0.72 0.03 -0.12 -0.04 3.15 2.29 2rqeA1 PHE 60 HB3 -0.50 0.22 0.03 -0.04 3.06 2.77 2rqeA1 PHE 60 HD2 -0.30 -0.01 -0.13 -0.04 7.28 6.79 2rqeA1 PHE 60 HE2 -0.41 -0.01 -0.18 -0.04 7.38 6.74 2rqeA1 PHE 60 HZ -0.34 -0.07 -0.19 -0.04 7.32 6.68 2rqeA1 ARG 61 H -1.12 0.26 0.16 -0.55 8.46 7.21 2rqeA1 ARG 61 HA -0.72 0.27 1.00 -0.75 4.34 4.14 2rqeA1 ARG 61 HB2 -0.35 -0.01 0.02 -0.04 1.90 1.53 2rqeA1 ARG 61 HB3 -0.31 0.09 0.04 -0.04 1.80 1.57 2rqeA1 ARG 61 HG2 -0.18 0.02 -0.11 -0.04 1.67 1.35 2rqeA1 ARG 61 HG3 -0.26 0.08 -0.07 -0.04 1.67 1.39 2rqeA1 ARG 61 HD2 -0.20 -0.08 -0.67 -0.04 3.22 2.23 2rqeA1 ARG 61 HD3 -0.23 0.02 -0.25 -0.04 3.22 2.72 2rqeA1 ASP 62 H -0.52 0.64 0.37 -0.55 8.40 8.34 2rqeA1 ASP 62 HA -0.28 0.28 0.94 -0.75 4.63 4.81 2rqeA1 ASP 62 HB2 -0.37 0.07 -0.03 -0.04 2.71 2.34 2rqeA1 ASP 62 HB3 -0.13 -0.17 0.08 -0.04 2.70 2.44 2rqeA1 ARG 63 H 0.03 0.06 0.20 -0.55 8.46 8.20 2rqeA1 ARG 63 HA -0.01 0.48 0.93 -0.75 4.34 4.98 2rqeA1 ARG 63 HB2 0.01 0.05 0.20 -0.04 1.90 2.11 2rqeA1 ARG 63 HB3 -0.03 0.07 -0.03 -0.04 1.80 1.77 2rqeA1 ARG 63 HG2 0.00 -0.12 -0.03 -0.04 1.67 1.49 2rqeA1 ARG 63 HG3 0.04 0.02 -0.11 -0.04 1.67 1.58 2rqeA1 ARG 63 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.18 2rqeA1 ARG 63 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 2rqeA1 ASN 64 H 0.15 -0.13 0.09 -0.55 8.53 8.09 2rqeA1 ASN 64 HA 0.10 0.32 0.76 -0.75 4.76 5.19 2rqeA1 ASN 64 HB2 0.13 0.06 0.12 -0.04 2.88 3.16 2rqeA1 ASN 64 HB3 0.13 0.05 -0.09 -0.04 2.79 2.85 2rqeA1 ASN 64 HD21 0.21 0.06 -0.03 -0.04 7.03 7.22 2rqeA1 ASN 64 HD22 0.48 0.00 -0.05 -0.04 7.74 8.13 2rqeA1 ALA 65 H 0.16 -0.06 -0.23 -0.55 8.40 7.72 2rqeA1 ALA 65 HA 0.32 0.18 0.66 -0.75 4.34 4.75 2rqeA1 ALA 65 HB3 0.27 -0.03 -0.24 -0.04 1.41 1.37 2rqeA1 ALA 66 H 0.10 0.25 -0.04 -0.55 8.40 8.16 2rqeA1 ALA 66 HA 0.07 0.11 0.77 -0.75 4.34 4.54 2rqeA1 ALA 66 HB3 0.04 0.08 0.10 -0.04 1.41 1.60 2rqeA1 LEU 67 H 0.08 0.46 -0.00 -0.55 8.37 8.36 2rqeA1 LEU 67 HA 0.06 0.18 0.79 -0.75 4.35 4.62 2rqeA1 LEU 67 HB2 0.04 -0.08 0.09 -0.04 1.64 1.65 2rqeA1 LEU 67 HB3 0.09 -0.04 -0.27 -0.04 1.64 1.37 2rqeA1 LEU 67 HG 0.05 -0.04 -0.14 -0.04 1.64 1.47 2rqeA1 LEU 67 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.81 2rqeA1 LEU 67 HD23 -0.04 0.00 -0.34 -0.04 0.89 0.47 2rqeA1 LYS 68 H 0.02 0.19 0.14 -0.55 8.42 8.22 2rqeA1 LYS 68 HA -0.02 0.18 0.58 -0.75 4.32 4.30 2rqeA1 LYS 68 HB2 0.18 -0.00 0.03 -0.04 1.87 2.04 2rqeA1 LYS 68 HB3 0.16 0.12 -0.14 -0.04 1.79 1.88 2rqeA1 LYS 68 HG2 0.05 -0.01 -0.10 -0.04 1.46 1.35 2rqeA1 LYS 68 HG3 0.09 0.04 -0.10 -0.04 1.46 1.44 2rqeA1 LYS 68 HD2 0.08 0.06 -0.27 -0.04 1.69 1.52 2rqeA1 LYS 68 HD3 0.06 -0.16 -0.19 -0.04 1.68 1.35 2rqeA1 LYS 68 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 2rqeA1 LYS 68 HE3 0.05 0.01 -0.07 -0.04 2.99 2.95 2rqeA1 ILE 69 H -0.48 0.16 0.08 -0.55 8.25 7.46 2rqeA1 ILE 69 HA -0.22 -0.04 0.28 -0.75 4.18 3.44 2rqeA1 ILE 69 HB -0.00 0.01 0.11 -0.04 1.89 1.96 2rqeA1 ILE 69 HG12 -1.67 -0.01 0.06 -0.04 1.49 -0.18 2rqeA1 ILE 69 HG13 -0.13 0.03 -0.01 -0.04 1.21 1.05 2rqeA1 ILE 69 HG23 -0.03 0.03 -0.15 -0.04 0.93 0.74 2rqeA1 ILE 69 HD13 -0.37 0.01 -0.23 -0.04 0.88 0.25 2rqeA1 GLY 70 H -0.05 0.15 0.26 -0.55 8.43 8.24 2rqeA1 GLY 70 HA2 0.00 0.01 0.43 -0.51 4.01 3.94 2rqeA1 GLY 70 HA3 0.01 0.19 0.97 -0.51 4.01 4.67 2rqeA1 ASP 71 H -0.01 0.30 0.15 -0.55 8.40 8.28 2rqeA1 ASP 71 HA 0.04 0.14 0.57 -0.75 4.63 4.62 2rqeA1 ASP 71 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 2rqeA1 ASP 71 HB3 0.03 -0.01 0.17 -0.04 2.70 2.85 2rqeA1 LYS 72 H 0.04 0.17 0.30 -0.55 8.42 8.38 2rqeA1 LYS 72 HA -0.04 0.22 0.89 -0.75 4.32 4.63 2rqeA1 LYS 72 HB2 0.12 -0.03 -0.03 -0.04 1.87 1.89 2rqeA1 LYS 72 HB3 -0.31 0.00 -0.04 -0.04 1.79 1.40 2rqeA1 LYS 72 HG2 0.02 -0.05 -0.08 -0.04 1.46 1.30 2rqeA1 LYS 72 HG3 0.03 0.18 0.11 -0.04 1.46 1.73 2rqeA1 LYS 72 HD2 0.17 -0.04 -0.07 -0.04 1.69 1.71 2rqeA1 LYS 72 HD3 0.13 -0.02 -0.04 -0.04 1.68 1.71 2rqeA1 LYS 72 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.94 2rqeA1 LYS 72 HE3 0.05 0.21 -0.08 -0.04 2.99 3.13 2rqeA1 ILE 73 H -0.25 0.60 0.36 -0.55 8.25 8.41 2rqeA1 ILE 73 HA -0.11 0.09 0.94 -0.75 4.18 4.35 2rqeA1 ILE 73 HB 0.31 -0.00 0.03 -0.04 1.89 2.19 2rqeA1 ILE 73 HG12 0.18 0.05 -0.04 -0.04 1.49 1.64 2rqeA1 ILE 73 HG13 0.05 -0.12 -0.72 -0.04 1.21 0.38 2rqeA1 ILE 73 HG23 0.34 -0.04 -0.05 -0.04 0.93 1.15 2rqeA1 ILE 73 HD13 0.04 0.00 -0.16 -0.04 0.88 0.73 2rqeA1 TYR 74 H 0.28 0.27 -0.01 -0.55 8.29 8.28 2rqeA1 TYR 74 HA 0.33 -0.01 0.34 -0.75 4.56 4.47 2rqeA1 TYR 74 HB2 0.17 -0.08 0.03 -0.04 3.06 3.14 2rqeA1 TYR 74 HB3 0.11 0.41 0.08 -0.04 2.98 3.54 2rqeA1 TYR 74 HD2 0.06 0.17 -0.18 -0.04 7.15 7.16 2rqeA1 TYR 74 HE2 0.04 -0.03 -0.16 -0.04 6.85 6.66 2rqeA1 PHE 75 H 0.75 0.16 0.09 -0.55 8.34 8.79 2rqeA1 PHE 75 HA 0.48 0.11 0.56 -0.75 4.62 5.03 2rqeA1 PHE 75 HB2 0.23 0.27 0.48 -0.04 3.15 4.09 2rqeA1 PHE 75 HB3 0.32 -0.12 -0.05 -0.04 3.06 3.16 2rqeA1 PHE 75 HD2 0.21 0.08 -0.31 -0.04 7.28 7.22 2rqeA1 PHE 75 HE2 -0.40 -0.02 -0.16 -0.04 7.38 6.76 2rqeA1 PHE 75 HZ -0.51 0.00 -0.20 -0.04 7.32 6.57 2rqeA1 TRP 76 H 0.19 0.39 0.26 -0.55 7.97 8.26 2rqeA1 TRP 76 HA -0.23 0.13 0.70 -0.75 4.62 4.46 2rqeA1 TRP 76 HB2 0.02 0.13 0.16 -0.04 3.23 3.50 2rqeA1 TRP 76 HB3 0.02 -0.01 -0.02 -0.04 3.23 3.19 2rqeA1 TRP 76 HD1 0.18 -0.19 -0.05 -0.04 7.22 7.12 2rqeA1 TRP 76 HE1 0.13 0.10 0.05 -0.04 10.20 10.43 2rqeA1 TRP 76 HE3 0.18 0.06 -0.18 -0.04 7.59 7.61 2rqeA1 TRP 76 HZ2 0.00 0.04 -0.70 -0.04 7.44 6.75 2rqeA1 TRP 76 HZ3 0.05 -0.00 -0.13 -0.04 7.13 7.01 2rqeA1 TRP 76 HH2 -0.11 0.04 -0.14 -0.04 7.19 6.94 2rqeA1 THR 77 H 0.12 0.28 0.29 -0.55 8.28 8.42 2rqeA1 THR 77 HA -0.16 0.23 0.94 -0.75 4.39 4.65 2rqeA1 THR 77 HB -0.01 0.05 0.01 -0.04 4.32 4.33 2rqeA1 THR 77 HG23 -0.57 0.03 -0.08 -0.04 1.22 0.55 2rqeA1 PHE 78 H 0.08 0.40 0.33 -0.55 8.34 8.59 2rqeA1 PHE 78 HA -0.01 0.29 1.16 -0.75 4.62 5.30 2rqeA1 PHE 78 HB2 -0.03 -0.02 0.02 -0.04 3.15 3.08 2rqeA1 PHE 78 HB3 -0.04 -0.04 -0.02 -0.04 3.06 2.92 2rqeA1 PHE 78 HD2 0.18 -0.05 -0.10 -0.04 7.28 7.27 2rqeA1 PHE 78 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.34 2rqeA1 PHE 78 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 2rqeA1 VAL 79 H -0.57 0.74 0.39 -0.55 8.24 8.26 2rqeA1 VAL 79 HA -0.55 0.42 0.97 -0.75 4.13 4.22 2rqeA1 VAL 79 HB -0.31 -0.14 0.01 -0.04 2.12 1.63 2rqeA1 VAL 79 HG13 -2.31 -0.00 0.07 -0.04 0.97 -1.31 2rqeA1 VAL 79 HG23 -0.54 0.06 -0.32 -0.04 0.95 0.12 2rqeA1 ILE 80 H -0.14 0.25 0.23 -0.55 8.25 8.04 2rqeA1 ILE 80 HA 0.01 0.04 0.81 -0.75 4.18 4.29 2rqeA1 ILE 80 HB 0.05 -0.04 0.13 -0.04 1.89 1.98 2rqeA1 ILE 80 HG12 0.06 0.08 0.01 -0.04 1.49 1.59 2rqeA1 ILE 80 HG13 0.05 -0.02 -0.81 -0.04 1.21 0.38 2rqeA1 ILE 80 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.84 2rqeA1 ILE 80 HD13 0.11 0.01 -0.13 -0.04 0.88 0.84 2rqeA1 LYS 81 H 0.19 0.12 0.14 -0.55 8.42 8.31 2rqeA1 LYS 81 HA 0.07 0.26 1.12 -0.75 4.32 5.01 2rqeA1 LYS 81 HB2 -0.35 -0.13 -0.24 -0.04 1.87 1.10 2rqeA1 LYS 81 HB3 0.04 -0.02 0.01 -0.04 1.79 1.77 2rqeA1 LYS 81 HG2 -0.07 0.07 -0.15 -0.04 1.46 1.27 2rqeA1 LYS 81 HG3 -0.36 -0.11 -0.40 -0.04 1.46 0.54 2rqeA1 LYS 81 HD2 -0.35 -0.05 -0.17 -0.04 1.69 1.08 2rqeA1 LYS 81 HD3 0.03 -0.04 -0.19 -0.04 1.68 1.43 2rqeA1 LYS 81 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.81 2rqeA1 LYS 81 HE3 -0.08 0.03 -0.08 -0.04 2.99 2.82 2rqeA1 ASP 82 H 0.03 0.34 0.20 -0.55 8.40 8.42 2rqeA1 ASP 82 HA 0.02 0.08 0.33 -0.75 4.63 4.30 2rqeA1 ASP 82 HB2 0.00 -0.02 -0.16 -0.04 2.71 2.49 2rqeA1 ASP 82 HB3 0.03 0.09 0.11 -0.04 2.70 2.88 2rqeA1 GLY 83 H 0.04 -0.01 -0.56 -0.55 8.43 7.36 2rqeA1 GLY 83 HA2 0.02 -0.03 0.13 -0.51 4.01 3.63 2rqeA1 GLY 83 HA3 0.02 0.09 0.31 -0.51 4.01 3.91 2rqeA1 LEU 84 H 0.01 0.31 -0.35 -0.55 8.37 7.79 2rqeA1 LEU 84 HA -0.09 0.19 0.78 -0.75 4.35 4.48 2rqeA1 LEU 84 HB2 0.05 -0.01 0.15 -0.04 1.64 1.78 2rqeA1 LEU 84 HB3 -0.36 0.03 -0.04 -0.04 1.64 1.23 2rqeA1 LEU 84 HG 0.01 0.16 -0.11 -0.04 1.64 1.66 2rqeA1 LEU 84 HD13 0.17 -0.04 -0.05 -0.04 0.93 0.98 2rqeA1 LEU 84 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 2rqeA1 GLY 85 H -0.10 -0.18 0.08 -0.55 8.43 7.69 2rqeA1 GLY 85 HA2 -0.16 0.08 0.54 -0.51 4.01 3.96 2rqeA1 GLY 85 HA3 -0.19 0.24 0.75 -0.51 4.01 4.30 2rqeA1 TYR 86 H -0.21 0.34 0.16 -0.55 8.29 8.04 2rqeA1 TYR 86 HA -0.16 0.29 0.86 -0.75 4.56 4.80 2rqeA1 TYR 86 HB2 -0.07 -0.11 -0.06 -0.04 3.06 2.77 2rqeA1 TYR 86 HB3 -0.05 -0.03 -0.02 -0.04 2.98 2.84 2rqeA1 TYR 86 HD2 0.02 -0.11 -0.02 -0.04 7.15 7.00 2rqeA1 TYR 86 HE2 -0.01 0.08 -0.03 -0.04 6.85 6.85 2rqeA1 ARG 87 H 0.04 0.22 0.06 -0.55 8.46 8.23 2rqeA1 ARG 87 HA -0.11 0.15 0.66 -0.75 4.34 4.29 2rqeA1 ARG 87 HB2 -0.38 0.04 0.13 -0.04 1.90 1.65 2rqeA1 ARG 87 HB3 -0.04 -0.06 -0.09 -0.04 1.80 1.56 2rqeA1 ARG 87 HG2 0.28 0.12 0.05 -0.04 1.67 2.08 2rqeA1 ARG 87 HG3 0.75 -0.10 -0.08 -0.04 1.67 2.20 2rqeA1 ARG 87 HD2 0.17 -0.03 -0.08 -0.04 3.22 3.24 2rqeA1 ARG 87 HD3 0.23 -0.03 -0.09 -0.04 3.22 3.28 2rqeA1 GLN 88 H 0.05 0.24 0.31 -0.55 8.47 8.52 2rqeA1 GLN 88 HA 0.06 0.27 0.79 -0.75 4.36 4.73 2rqeA1 GLN 88 HB2 0.04 0.01 0.14 -0.04 2.15 2.30 2rqeA1 GLN 88 HB3 0.13 -0.14 0.12 -0.04 2.02 2.10 2rqeA1 GLN 88 HG2 0.46 -0.09 0.08 -0.04 2.40 2.81 2rqeA1 GLN 88 HG3 0.15 -0.06 0.23 -0.04 2.39 2.68 2rqeA1 GLN 88 HE21 0.03 0.78 0.07 -0.04 6.97 7.81 2rqeA1 GLN 88 HE22 0.04 0.04 0.22 -0.04 7.69 7.95 2rqeA1 ASP 89 H 0.04 0.21 0.26 -0.55 8.40 8.36 2rqeA1 ASP 89 HA 0.06 0.19 0.87 -0.75 4.63 5.01 2rqeA1 ASP 89 HB2 -0.05 -0.01 0.14 -0.04 2.71 2.75 2rqeA1 ASP 89 HB3 -0.01 0.09 -0.08 -0.04 2.70 2.65 2rqeA1 ASN 90 H -0.06 0.17 0.11 -0.55 8.53 8.20 2rqeA1 ASN 90 HA -0.10 0.03 0.39 -0.75 4.76 4.33 2rqeA1 ASN 90 HB2 -0.15 -0.04 -0.38 -0.04 2.88 2.27 2rqeA1 ASN 90 HB3 -0.34 0.05 0.23 -0.04 2.79 2.70 2rqeA1 ASN 90 HD21 -0.13 0.04 0.11 -0.04 7.03 7.01 2rqeA1 ASN 90 HD22 -0.10 -0.01 0.03 -0.04 7.74 7.61 2rqeA1 GLY 91 H -0.16 0.26 -0.91 -0.55 8.43 7.07 2rqeA1 GLY 91 HA2 -0.02 0.01 0.44 -0.51 4.01 3.93 2rqeA1 GLY 91 HA3 0.14 -0.03 0.32 -0.51 4.01 3.93 2rqeA1 GLU 92 H -1.45 0.12 -0.02 -0.55 8.60 6.70 2rqeA1 GLU 92 HA -0.03 0.18 0.67 -0.75 4.29 4.36 2rqeA1 GLU 92 HB2 -0.02 0.26 -0.05 -0.04 2.09 2.24 2rqeA1 GLU 92 HB3 -0.35 -0.07 -0.06 -0.04 1.99 1.47 2rqeA1 GLU 92 HG2 -0.13 -0.05 -0.27 -0.04 2.34 1.84 2rqeA1 GLU 92 HG3 0.11 -0.01 0.01 -0.04 2.34 2.42 2rqeA1 TRP 93 H -0.09 0.51 0.29 -0.55 7.97 8.13 2rqeA1 TRP 93 HA -0.01 0.13 0.76 -0.75 4.62 4.75 2rqeA1 TRP 93 HB2 0.03 -0.11 0.01 -0.04 3.23 3.13 2rqeA1 TRP 93 HB3 0.01 0.08 -0.02 -0.04 3.23 3.26 2rqeA1 TRP 93 HD1 0.01 0.01 0.12 -0.04 7.22 7.33 2rqeA1 TRP 93 HE1 -0.00 -0.04 0.09 -0.04 10.20 10.20 2rqeA1 TRP 93 HE3 0.23 -0.02 -0.31 -0.04 7.59 7.44 2rqeA1 TRP 93 HZ2 -0.08 0.02 0.06 -0.04 7.44 7.40 2rqeA1 TRP 93 HZ3 -0.28 -0.08 -0.14 -0.04 7.13 6.59 2rqeA1 TRP 93 HH2 -0.28 0.04 -0.05 -0.04 7.19 6.86 2rqeA1 THR 94 H 0.12 0.19 0.14 -0.55 8.28 8.17 2rqeA1 THR 94 HA 0.03 0.14 0.91 -0.75 4.39 4.72 2rqeA1 THR 94 HB 0.05 -0.02 0.09 -0.04 4.32 4.39 2rqeA1 THR 94 HG23 0.02 0.03 -0.04 -0.04 1.22 1.18 2rqeA1 VAL 95 H 0.01 0.50 0.10 -0.55 8.24 8.30 2rqeA1 VAL 95 HA -0.02 0.12 0.36 -0.75 4.13 3.83 2rqeA1 VAL 95 HB -0.06 -0.32 0.13 -0.04 2.12 1.83 2rqeA1 VAL 95 HG13 -0.18 -0.02 -0.23 -0.04 0.97 0.50 2rqeA1 VAL 95 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.71 2rqeA1 GLU 96 H -0.04 0.24 0.16 -0.55 8.60 8.41 2rqeA1 GLU 96 HA -0.05 0.10 0.64 -0.75 4.29 4.23 2rqeA1 GLU 96 HB2 0.02 0.09 0.00 -0.04 2.09 2.15 2rqeA1 GLU 96 HB3 0.01 -0.03 0.22 -0.04 1.99 2.14 2rqeA1 GLU 96 HG2 -0.00 0.17 0.02 -0.04 2.34 2.49 2rqeA1 GLU 96 HG3 0.02 0.00 -0.18 -0.04 2.34 2.14 2rqeA1 GLY 97 H -0.14 0.12 -0.01 -0.55 8.43 7.85 2rqeA1 GLY 97 HA2 -0.01 0.09 0.61 -0.51 4.01 4.19 2rqeA1 GLY 97 HA3 -0.03 0.08 0.31 -0.51 4.01 3.85 2rqeA1 PHE 98 H 0.11 0.16 0.14 -0.55 8.34 8.19 2rqeA1 PHE 98 HA -0.03 0.36 0.87 -0.75 4.62 5.05 2rqeA1 PHE 98 HB2 -0.03 -0.03 0.12 -0.04 3.15 3.17 2rqeA1 PHE 98 HB3 -0.06 0.03 0.02 -0.04 3.06 3.00 2rqeA1 PHE 98 HD2 -0.04 0.09 0.13 -0.04 7.28 7.41 2rqeA1 PHE 98 HE2 0.01 0.07 0.02 -0.04 7.38 7.45 2rqeA1 PHE 98 HZ 0.03 0.01 0.06 -0.04 7.32 7.38 2rqeA1 VAL 99 H 0.26 0.45 0.20 -0.55 8.24 8.60 2rqeA1 VAL 99 HA 0.01 0.12 0.47 -0.75 4.13 3.98 2rqeA1 VAL 99 HB -0.02 0.01 -0.15 -0.04 2.12 1.92 2rqeA1 VAL 99 HG13 -0.01 0.03 0.04 -0.04 0.97 0.99 2rqeA1 VAL 99 HG23 0.00 -0.01 -0.61 -0.04 0.95 0.29 2rqeA1 ASP 100 H -0.04 0.24 0.13 -0.55 8.40 8.19 2rqeA1 ASP 100 HA -0.10 0.15 0.97 -0.75 4.63 4.90 2rqeA1 ASP 100 HB2 -0.05 -0.00 0.09 -0.04 2.71 2.70 2rqeA1 ASP 100 HB3 -0.06 0.04 -0.02 -0.04 2.70 2.62 2rqeA1 GLU 101 H -0.02 0.16 0.05 -0.55 8.60 8.24 2rqeA1 GLU 101 HA -0.05 0.13 0.44 -0.75 4.29 4.06 2rqeA1 GLU 101 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.03 2rqeA1 GLU 101 HB3 -0.01 0.03 0.19 -0.04 1.99 2.16 2rqeA1 GLU 101 HG2 -0.07 0.05 0.00 -0.04 2.34 2.28 2rqeA1 GLU 101 HG3 -0.08 -0.02 -0.03 -0.04 2.34 2.17 2rqeA1 ALA 102 H -0.04 0.61 -0.33 -0.55 8.40 8.09 2rqeA1 ALA 102 HA -0.03 0.25 0.66 -0.75 4.34 4.47 2rqeA1 ALA 102 HB3 -0.02 -0.00 -0.10 -0.04 1.41 1.24