============================================================================= 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 4.102 2.977 -3.941 -99.200 -91.000 HIS 12 0.900 11.637 -9.216 -33.481 -99.200 -91.000 PHE 25 1.000 12.399 1.041 -5.207 -99.200 -91.000 PHE 28 1.000 14.065 -4.590 -10.806 -99.200 -91.000 PHE 30 1.000 12.125 -10.186 -14.909 -99.200 -91.000 HIS 31 0.900 14.806 -16.075 -10.116 -99.200 -91.000 HIS 45 0.900 11.970 -21.016 -17.102 -99.200 -91.000 TRP 46 1.040 13.501 -14.505 -18.122 -99.200 -91.000 TRP6 46 1.020 11.178 -14.123 -18.270 -99.200 -91.000 TRP 58 1.040 16.015 0.393 -9.994 -99.200 -91.000 TRP6 58 1.020 18.072 -0.002 -8.908 -99.200 -91.000 PHE 60 1.000 17.481 -8.631 -17.531 -99.200 -91.000 TYR 74 0.840 0.703 -15.698 -15.607 -99.200 -91.000 PHE 75 1.000 8.268 -10.962 -12.454 -99.200 -91.000 TRP 76 1.040 6.952 -14.310 -6.846 -99.200 -91.000 TRP6 76 1.020 4.730 -15.008 -6.467 -99.200 -91.000 PHE 78 1.000 12.265 -9.732 -2.127 -99.200 -91.000 TYR 86 0.840 9.087 -0.947 0.455 -99.200 -91.000 TRP 93 1.040 2.765 -7.383 -14.296 -99.200 -91.000 TRP6 93 1.020 3.747 -8.629 -12.549 -99.200 -91.000 PHE 98 1.000 6.003 -7.494 -30.498 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rqeA14 TYR 1 H 0.17 0.00 0.12 -0.55 8.29 8.03 2rqeA14 TYR 1 HA 0.01 -0.05 0.15 -0.75 4.56 3.92 2rqeA14 TYR 1 HB2 -0.02 0.02 0.01 -0.04 3.06 3.03 2rqeA14 TYR 1 HB3 -0.08 -0.04 -0.11 -0.04 2.98 2.70 2rqeA14 TYR 1 HD2 -0.07 -0.09 -0.11 -0.04 7.15 6.85 2rqeA14 TYR 1 HE2 -0.00 -0.02 -0.22 -0.04 6.85 6.56 2rqeA14 GLU 2 H -0.31 0.19 -0.09 -0.55 8.60 7.84 2rqeA14 GLU 2 HA 0.28 0.13 0.73 -0.75 4.29 4.67 2rqeA14 GLU 2 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 2rqeA14 GLU 2 HB3 0.07 0.07 0.18 -0.04 1.99 2.27 2rqeA14 GLU 2 HG2 0.10 0.03 0.04 -0.04 2.34 2.46 2rqeA14 GLU 2 HG3 0.09 0.10 -0.58 -0.04 2.34 1.92 2rqeA14 ALA 3 H 0.11 0.08 -0.12 -0.55 8.40 7.92 2rqeA14 ALA 3 HA 0.21 -0.02 0.33 -0.75 4.34 4.11 2rqeA14 ALA 3 HB3 0.03 -0.02 -0.19 -0.04 1.41 1.19 2rqeA14 PRO 4 HA 0.17 0.09 0.40 -0.51 4.44 4.59 2rqeA14 PRO 4 HB2 0.07 0.14 0.05 -0.04 2.28 2.50 2rqeA14 PRO 4 HB3 0.21 -0.02 0.11 -0.04 2.02 2.28 2rqeA14 PRO 4 HG2 -0.06 0.02 0.02 -0.04 2.03 1.96 2rqeA14 PRO 4 HG3 0.21 0.07 0.11 -0.04 2.03 2.38 2rqeA14 PRO 4 HD2 -0.01 0.03 0.16 -0.04 3.68 3.82 2rqeA14 PRO 4 HD3 0.40 0.06 0.13 -0.04 3.65 4.20 2rqeA14 PRO 5 HA 0.09 0.04 0.49 -0.51 4.44 4.55 2rqeA14 PRO 5 HB2 0.07 0.08 -0.04 -0.04 2.28 2.35 2rqeA14 PRO 5 HB3 0.09 0.04 0.12 -0.04 2.02 2.23 2rqeA14 PRO 5 HG2 0.04 0.01 0.11 -0.04 2.03 2.14 2rqeA14 PRO 5 HG3 0.05 0.05 0.09 -0.04 2.03 2.17 2rqeA14 PRO 5 HD2 0.08 0.05 0.23 -0.04 3.68 4.00 2rqeA14 PRO 5 HD3 0.05 0.15 0.19 -0.04 3.65 4.00 2rqeA14 ALA 6 H -0.07 0.10 0.19 -0.55 8.40 8.08 2rqeA14 ALA 6 HA -0.17 0.11 0.58 -0.75 4.34 4.12 2rqeA14 ALA 6 HB3 -0.39 -0.01 -0.02 -0.04 1.41 0.95 2rqeA14 THR 7 H -0.13 0.71 0.32 -0.55 8.28 8.63 2rqeA14 THR 7 HA -0.09 0.16 0.69 -0.75 4.39 4.40 2rqeA14 THR 7 HB -0.07 -0.04 0.23 -0.04 4.32 4.39 2rqeA14 THR 7 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.03 2rqeA14 LEU 8 H -0.21 0.37 -0.08 -0.55 8.37 7.90 2rqeA14 LEU 8 HA -0.19 0.09 0.79 -0.75 4.35 4.28 2rqeA14 LEU 8 HB2 -0.18 0.02 0.09 -0.04 1.64 1.53 2rqeA14 LEU 8 HB3 -0.20 0.04 -0.01 -0.04 1.64 1.43 2rqeA14 LEU 8 HG -0.42 -0.09 -0.22 -0.04 1.64 0.87 2rqeA14 LEU 8 HD13 -0.90 0.02 -0.10 -0.04 0.93 -0.08 2rqeA14 LEU 8 HD23 -0.33 -0.01 -0.14 -0.04 0.89 0.37 2rqeA14 GLU 9 H -0.12 0.38 0.20 -0.55 8.60 8.51 2rqeA14 GLU 9 HA -0.08 0.11 0.46 -0.75 4.29 4.04 2rqeA14 GLU 9 HB2 -0.09 -0.08 -0.01 -0.04 2.09 1.87 2rqeA14 GLU 9 HB3 -0.07 -0.04 -0.04 -0.04 1.99 1.81 2rqeA14 GLU 9 HG2 -0.07 0.08 -0.13 -0.04 2.34 2.17 2rqeA14 GLU 9 HG3 -0.06 -0.04 -0.06 -0.04 2.34 2.14 2rqeA14 ALA 10 H -0.14 0.10 -0.24 -0.55 8.40 7.58 2rqeA14 ALA 10 HA -0.20 0.15 0.70 -0.75 4.34 4.23 2rqeA14 ALA 10 HB3 -0.56 -0.03 0.03 -0.04 1.41 0.81 2rqeA14 ILE 11 H -0.12 -0.04 0.02 -0.55 8.25 7.56 2rqeA14 ILE 11 HA 0.01 0.07 0.37 -0.75 4.18 3.88 2rqeA14 ILE 11 HB -0.03 0.41 -0.38 -0.04 1.89 1.85 2rqeA14 ILE 11 HG12 -0.09 -0.18 -0.06 -0.04 1.49 1.12 2rqeA14 ILE 11 HG13 -0.11 -0.07 -0.50 -0.04 1.21 0.50 2rqeA14 ILE 11 HG23 0.01 0.03 -0.18 -0.04 0.93 0.76 2rqeA14 ILE 11 HD13 -0.05 0.01 -0.31 -0.04 0.88 0.48 2rqeA14 HIS 12 H 0.12 -0.04 0.15 -0.55 8.41 8.10 2rqeA14 HIS 12 HA 0.23 0.13 0.43 -0.75 4.63 4.67 2rqeA14 HIS 12 HB2 0.06 -0.12 0.18 -0.04 3.26 3.34 2rqeA14 HIS 12 HB3 0.05 -0.02 0.05 -0.04 3.20 3.24 2rqeA14 HIS 12 HD2 0.02 -0.05 0.04 -0.04 6.97 6.94 2rqeA14 HIS 12 HE1 -0.04 0.01 0.03 -0.04 7.75 7.70 2rqeA14 PRO 13 HA 0.08 0.07 0.48 -0.51 4.44 4.56 2rqeA14 PRO 13 HB2 0.02 0.02 0.14 -0.04 2.28 2.43 2rqeA14 PRO 13 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 2rqeA14 PRO 13 HG2 -0.09 0.02 -0.03 -0.04 2.03 1.90 2rqeA14 PRO 13 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 2rqeA14 PRO 13 HD2 -0.20 0.03 0.20 -0.04 3.68 3.67 2rqeA14 PRO 13 HD3 0.26 0.16 0.20 -0.04 3.65 4.22 2rqeA14 LYS 14 H 0.10 0.10 -1.32 -0.55 8.42 6.75 2rqeA14 LYS 14 HA 0.04 0.24 0.69 -0.75 4.32 4.53 2rqeA14 LYS 14 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 2rqeA14 LYS 14 HB3 0.01 -0.02 -0.16 -0.04 1.79 1.58 2rqeA14 LYS 14 HG2 0.10 -0.10 -0.13 -0.04 1.46 1.29 2rqeA14 LYS 14 HG3 0.04 0.03 -0.22 -0.04 1.46 1.27 2rqeA14 LYS 14 HD2 0.03 0.01 -0.01 -0.04 1.69 1.69 2rqeA14 LYS 14 HD3 0.02 0.04 -0.00 -0.04 1.68 1.70 2rqeA14 LYS 14 HE2 0.14 -0.08 -0.03 -0.04 2.99 2.98 2rqeA14 LYS 14 HE3 0.07 0.01 -0.02 -0.04 2.99 3.00 2rqeA14 GLY 15 H 0.06 0.63 -0.13 -0.55 8.43 8.44 2rqeA14 GLY 15 HA2 0.03 -0.54 -0.02 -0.51 4.01 2.97 2rqeA14 GLY 15 HA3 -0.02 0.33 0.41 -0.51 4.01 4.22 2rqeA14 LEU 16 H -0.16 0.10 0.10 -0.55 8.37 7.87 2rqeA14 LEU 16 HA -0.10 0.08 0.65 -0.75 4.35 4.23 2rqeA14 LEU 16 HB2 -0.07 0.16 -0.25 -0.04 1.64 1.44 2rqeA14 LEU 16 HB3 -0.33 -0.10 -0.12 -0.04 1.64 1.05 2rqeA14 LEU 16 HG -0.22 0.06 -0.18 -0.04 1.64 1.25 2rqeA14 LEU 16 HD13 -0.12 0.04 -0.06 -0.04 0.93 0.75 2rqeA14 LEU 16 HD23 -0.21 -0.00 -0.15 -0.04 0.89 0.49 2rqeA14 ARG 17 H -0.15 0.15 0.05 -0.55 8.46 7.95 2rqeA14 ARG 17 HA -0.21 0.34 1.07 -0.75 4.34 4.79 2rqeA14 ARG 17 HB2 -0.11 0.00 -0.10 -0.04 1.90 1.64 2rqeA14 ARG 17 HB3 -0.10 -0.10 0.03 -0.04 1.80 1.58 2rqeA14 ARG 17 HG2 -0.07 -0.03 -0.14 -0.04 1.67 1.38 2rqeA14 ARG 17 HG3 -0.09 0.25 0.12 -0.04 1.67 1.91 2rqeA14 ARG 17 HD2 -0.07 0.03 -0.06 -0.04 3.22 3.09 2rqeA14 ARG 17 HD3 -0.06 -0.06 -0.06 -0.04 3.22 3.00 2rqeA14 VAL 18 H -0.08 0.51 0.14 -0.55 8.24 8.26 2rqeA14 VAL 18 HA -0.16 0.20 0.71 -0.75 4.13 4.13 2rqeA14 VAL 18 HB -0.17 -0.05 -0.09 -0.04 2.12 1.78 2rqeA14 VAL 18 HG13 -0.51 -0.00 -0.30 -0.04 0.97 0.12 2rqeA14 VAL 18 HG23 -0.38 0.05 -0.20 -0.04 0.95 0.37 2rqeA14 SER 19 H -0.08 0.51 0.14 -0.55 8.46 8.47 2rqeA14 SER 19 HA 0.06 0.48 1.12 -0.75 4.49 5.39 2rqeA14 SER 19 HB2 0.01 -0.11 -0.02 -0.04 3.95 3.80 2rqeA14 SER 19 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 2rqeA14 VAL 20 H -0.03 0.41 0.15 -0.55 8.24 8.22 2rqeA14 VAL 20 HA -0.10 0.22 0.82 -0.75 4.13 4.30 2rqeA14 VAL 20 HB -0.29 0.13 -0.05 -0.04 2.12 1.87 2rqeA14 VAL 20 HG13 -0.27 0.04 -0.30 -0.04 0.97 0.39 2rqeA14 VAL 20 HG23 -0.82 -0.02 -0.13 -0.04 0.95 -0.06 2rqeA14 PRO 21 HA 0.04 0.05 0.45 -0.51 4.44 4.47 2rqeA14 PRO 21 HB2 0.08 0.01 -0.03 -0.04 2.28 2.30 2rqeA14 PRO 21 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 2rqeA14 PRO 21 HG2 0.06 -0.04 0.13 -0.04 2.03 2.13 2rqeA14 PRO 21 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 2rqeA14 PRO 21 HD2 -0.07 0.14 0.12 -0.04 3.68 3.83 2rqeA14 PRO 21 HD3 -0.03 0.19 0.16 -0.04 3.65 3.94 2rqeA14 ASP 22 H 0.07 0.27 0.23 -0.55 8.40 8.42 2rqeA14 ASP 22 HA 0.74 0.05 0.83 -0.75 4.63 5.49 2rqeA14 ASP 22 HB2 -0.37 -0.13 0.09 -0.04 2.71 2.26 2rqeA14 ASP 22 HB3 -0.11 0.43 0.35 -0.04 2.70 3.32 2rqeA14 GLU 23 H 0.41 0.29 0.04 -0.55 8.60 8.79 2rqeA14 GLU 23 HA 0.01 0.14 0.43 -0.75 4.29 4.13 2rqeA14 GLU 23 HB2 0.04 0.01 0.07 -0.04 2.09 2.17 2rqeA14 GLU 23 HB3 -0.22 -0.00 -0.07 -0.04 1.99 1.67 2rqeA14 GLU 23 HG2 -0.13 0.02 0.02 -0.04 2.34 2.21 2rqeA14 GLU 23 HG3 -0.05 0.04 0.07 -0.04 2.34 2.36 2rqeA14 GLY 24 H 0.06 -0.23 -0.22 -0.55 8.43 7.50 2rqeA14 GLY 24 HA2 0.02 0.15 0.23 -0.51 4.01 3.90 2rqeA14 GLY 24 HA3 -0.12 0.12 0.55 -0.51 4.01 4.06 2rqeA14 PHE 25 H 0.45 -0.12 0.07 -0.55 8.34 8.19 2rqeA14 PHE 25 HA 0.15 0.04 0.57 -0.75 4.62 4.63 2rqeA14 PHE 25 HB2 0.43 0.05 0.00 -0.04 3.15 3.59 2rqeA14 PHE 25 HB3 -0.10 -0.08 0.08 -0.04 3.06 2.92 2rqeA14 PHE 25 HD2 0.15 -0.14 0.02 -0.04 7.28 7.27 2rqeA14 PHE 25 HE2 -0.04 0.03 0.04 -0.04 7.38 7.37 2rqeA14 PHE 25 HZ -0.11 0.02 0.02 -0.04 7.32 7.21 2rqeA14 SER 26 H 0.30 0.31 0.33 -0.55 8.46 8.86 2rqeA14 SER 26 HA 0.50 0.22 0.88 -0.75 4.49 5.33 2rqeA14 SER 26 HB2 0.18 -0.01 0.00 -0.04 3.95 4.08 2rqeA14 SER 26 HB3 0.17 0.05 0.14 -0.04 3.93 4.25 2rqeA14 LEU 27 H 0.01 -0.12 0.25 -0.55 8.37 7.97 2rqeA14 LEU 27 HA -0.01 0.27 0.71 -0.75 4.35 4.57 2rqeA14 LEU 27 HB2 0.07 0.15 -0.03 -0.04 1.64 1.79 2rqeA14 LEU 27 HB3 0.06 -0.11 -0.05 -0.04 1.64 1.49 2rqeA14 LEU 27 HG 0.03 0.03 -0.18 -0.04 1.64 1.48 2rqeA14 LEU 27 HD13 0.04 -0.05 -0.53 -0.04 0.93 0.35 2rqeA14 LEU 27 HD23 -0.01 0.01 -0.24 -0.04 0.89 0.61 2rqeA14 PHE 28 H -0.15 0.54 0.15 -0.55 8.34 8.33 2rqeA14 PHE 28 HA -0.45 0.24 1.04 -0.75 4.62 4.70 2rqeA14 PHE 28 HB2 -1.65 -0.05 -0.14 -0.04 3.15 1.27 2rqeA14 PHE 28 HB3 -0.34 0.01 0.07 -0.04 3.06 2.76 2rqeA14 PHE 28 HD2 -0.13 0.03 -0.03 -0.04 7.28 7.11 2rqeA14 PHE 28 HE2 -0.09 0.02 -0.11 -0.04 7.38 7.15 2rqeA14 PHE 28 HZ -0.20 -0.05 -0.19 -0.04 7.32 6.85 2rqeA14 ALA 29 H -0.29 0.47 0.36 -0.55 8.40 8.40 2rqeA14 ALA 29 HA -0.33 0.17 1.05 -0.75 4.34 4.48 2rqeA14 ALA 29 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2rqeA14 PHE 30 H -0.20 0.56 0.16 -0.55 8.34 8.32 2rqeA14 PHE 30 HA -0.03 0.12 0.88 -0.75 4.62 4.83 2rqeA14 PHE 30 HB2 -0.48 0.04 -0.21 -0.04 3.15 2.46 2rqeA14 PHE 30 HB3 -0.48 -0.02 0.01 -0.04 3.06 2.52 2rqeA14 PHE 30 HD2 -0.09 -0.00 -0.17 -0.04 7.28 6.97 2rqeA14 PHE 30 HE2 -1.43 -0.02 -0.24 -0.04 7.38 5.64 2rqeA14 PHE 30 HZ -0.86 0.04 -0.20 -0.04 7.32 6.26 2rqeA14 HIS 31 H 0.64 0.26 -0.05 -0.55 8.41 8.71 2rqeA14 HIS 31 HA -0.07 0.35 0.75 -0.75 4.63 4.90 2rqeA14 HIS 31 HB2 0.17 -0.06 -0.09 -0.04 3.26 3.25 2rqeA14 HIS 31 HB3 0.28 0.02 0.24 -0.04 3.20 3.70 2rqeA14 HIS 31 HD2 0.00 -0.08 -0.05 -0.04 6.97 6.79 2rqeA14 HIS 31 HE1 -0.02 0.11 -0.26 -0.04 7.75 7.53 2rqeA14 GLY 32 H -0.19 0.20 0.04 -0.55 8.43 7.93 2rqeA14 GLY 32 HA2 0.23 0.21 0.87 -0.51 4.01 4.81 2rqeA14 GLY 32 HA3 -0.35 0.03 0.25 -0.51 4.01 3.43 2rqeA14 LYS 33 H 0.11 0.29 0.18 -0.55 8.42 8.44 2rqeA14 LYS 33 HA -0.77 0.13 0.91 -0.75 4.32 3.84 2rqeA14 LYS 33 HB2 -0.05 0.30 0.06 -0.04 1.87 2.14 2rqeA14 LYS 33 HB3 -0.33 0.02 0.15 -0.04 1.79 1.58 2rqeA14 LYS 33 HG2 0.01 0.11 -0.27 -0.04 1.46 1.26 2rqeA14 LYS 33 HG3 0.02 -0.30 -0.40 -0.04 1.46 0.74 2rqeA14 LYS 33 HD2 0.08 -0.05 -0.19 -0.04 1.69 1.48 2rqeA14 LYS 33 HD3 0.03 0.20 -0.32 -0.04 1.68 1.55 2rqeA14 LYS 33 HE2 0.02 0.04 -0.27 -0.04 2.99 2.74 2rqeA14 LYS 33 HE3 -0.02 0.00 -0.15 -0.04 2.99 2.78 2rqeA14 LEU 34 H -0.33 0.27 0.17 -0.55 8.37 7.92 2rqeA14 LEU 34 HA 0.06 0.21 1.05 -0.75 4.35 4.92 2rqeA14 LEU 34 HB2 -0.21 -0.08 -0.09 -0.04 1.64 1.23 2rqeA14 LEU 34 HB3 -0.09 0.06 0.04 -0.04 1.64 1.61 2rqeA14 LEU 34 HG 0.12 -0.03 -0.08 -0.04 1.64 1.61 2rqeA14 LEU 34 HD13 0.05 -0.00 0.07 -0.04 0.93 1.00 2rqeA14 LEU 34 HD23 0.30 0.08 0.05 -0.04 0.89 1.28 2rqeA14 ASN 35 H 0.11 0.42 0.09 -0.55 8.53 8.60 2rqeA14 ASN 35 HA 0.30 -0.00 0.26 -0.75 4.76 4.56 2rqeA14 ASN 35 HB2 0.02 0.21 -0.16 -0.04 2.88 2.91 2rqeA14 ASN 35 HB3 0.05 0.02 0.22 -0.04 2.79 3.04 2rqeA14 ASN 35 HD21 0.06 0.00 0.07 -0.04 7.03 7.12 2rqeA14 ASN 35 HD22 0.09 0.04 0.07 -0.04 7.74 7.90 2rqeA14 GLU 36 H 0.26 -0.00 -0.67 -0.55 8.60 7.64 2rqeA14 GLU 36 HA -0.06 0.13 0.59 -0.75 4.29 4.19 2rqeA14 GLU 36 HB2 -0.03 0.14 -0.24 -0.04 2.09 1.92 2rqeA14 GLU 36 HB3 -0.04 -0.12 -0.11 -0.04 1.99 1.68 2rqeA14 GLU 36 HG2 -0.02 -0.03 -0.09 -0.04 2.34 2.16 2rqeA14 GLU 36 HG3 -0.02 0.11 -0.07 -0.04 2.34 2.32 2rqeA14 GLU 37 H -0.12 0.21 0.11 -0.55 8.60 8.25 2rqeA14 GLU 37 HA 0.04 0.28 0.95 -0.75 4.29 4.80 2rqeA14 GLU 37 HB2 -0.12 0.05 0.05 -0.04 2.09 2.03 2rqeA14 GLU 37 HB3 -0.32 -0.03 -0.07 -0.04 1.99 1.52 2rqeA14 GLU 37 HG2 -0.25 -0.04 0.00 -0.04 2.34 2.01 2rqeA14 GLU 37 HG3 -0.07 0.00 -0.23 -0.04 2.34 2.00 2rqeA14 MET 38 H -0.10 0.13 0.08 -0.55 8.47 8.02 2rqeA14 MET 38 HA 0.12 0.23 0.83 -0.75 4.52 4.95 2rqeA14 MET 38 HB2 0.32 0.00 0.04 -0.04 2.15 2.47 2rqeA14 MET 38 HB3 0.16 0.05 -0.11 -0.04 2.03 2.10 2rqeA14 MET 38 HG2 -0.04 -0.02 0.06 -0.04 2.63 2.60 2rqeA14 MET 38 HG3 0.63 -0.03 -0.17 -0.04 2.56 2.94 2rqeA14 MET 38 HE3 0.22 -0.02 0.20 -0.04 2.10 2.46 2rqeA14 GLU 39 H 0.26 0.21 0.10 -0.55 8.60 8.62 2rqeA14 GLU 39 HA 0.46 0.20 0.84 -0.75 4.29 5.04 2rqeA14 GLU 39 HB2 0.13 0.02 -0.07 -0.04 2.09 2.13 2rqeA14 GLU 39 HB3 0.10 0.05 -0.04 -0.04 1.99 2.06 2rqeA14 GLU 39 HG2 0.08 -0.00 0.03 -0.04 2.34 2.41 2rqeA14 GLU 39 HG3 0.20 0.04 0.10 -0.04 2.34 2.63 2rqeA14 GLY 40 H 0.02 0.16 0.10 -0.55 8.43 8.17 2rqeA14 GLY 40 HA2 -0.12 0.04 0.29 -0.51 4.01 3.71 2rqeA14 GLY 40 HA3 -0.03 0.07 0.30 -0.51 4.01 3.84 2rqeA14 LEU 41 H -0.67 -0.04 -0.44 -0.55 8.37 6.67 2rqeA14 LEU 41 HA -1.62 -0.04 0.20 -0.75 4.35 2.14 2rqeA14 LEU 41 HB2 -0.35 0.06 0.10 -0.04 1.64 1.41 2rqeA14 LEU 41 HB3 -1.04 -0.02 0.01 -0.04 1.64 0.55 2rqeA14 LEU 41 HG -0.34 -0.27 -0.73 -0.04 1.64 0.25 2rqeA14 LEU 41 HD13 -0.11 0.08 -0.04 -0.04 0.93 0.82 2rqeA14 LEU 41 HD23 -0.23 0.00 -0.07 -0.04 0.89 0.55 2rqeA14 GLU 42 H 0.47 -0.03 -0.17 -0.55 8.60 8.32 2rqeA14 GLU 42 HA 0.02 0.26 0.87 -0.75 4.29 4.68 2rqeA14 GLU 42 HB2 0.05 -0.11 0.13 -0.04 2.09 2.12 2rqeA14 GLU 42 HB3 0.08 0.14 -0.08 -0.04 1.99 2.09 2rqeA14 GLU 42 HG2 0.26 0.01 -0.05 -0.04 2.34 2.52 2rqeA14 GLU 42 HG3 0.23 -0.03 -0.45 -0.04 2.34 2.05 2rqeA14 ALA 43 H -0.01 0.17 0.07 -0.55 8.40 8.07 2rqeA14 ALA 43 HA -0.35 0.12 0.76 -0.75 4.34 4.11 2rqeA14 ALA 43 HB3 -0.55 0.02 0.05 -0.04 1.41 0.89 2rqeA14 GLY 44 H 0.34 0.24 -0.11 -0.55 8.43 8.35 2rqeA14 GLY 44 HA2 0.15 0.03 0.17 -0.51 4.01 3.86 2rqeA14 GLY 44 HA3 0.17 -0.17 0.11 -0.51 4.01 3.60 2rqeA14 HIS 45 H -0.03 0.23 -0.25 -0.55 8.41 7.82 2rqeA14 HIS 45 HA -0.18 0.22 0.83 -0.75 4.63 4.74 2rqeA14 HIS 45 HB2 -0.59 -0.12 0.27 -0.04 3.26 2.79 2rqeA14 HIS 45 HB3 -1.01 -0.07 0.16 -0.04 3.20 2.23 2rqeA14 HIS 45 HD2 -0.42 -0.03 -0.03 -0.04 6.97 6.44 2rqeA14 HIS 45 HE1 -0.11 0.01 -0.01 -0.04 7.75 7.60 2rqeA14 TRP 46 H -0.50 0.36 0.27 -0.55 7.97 7.55 2rqeA14 TRP 46 HA -0.27 0.05 0.38 -0.75 4.62 4.02 2rqeA14 TRP 46 HB2 -0.91 -0.20 0.02 -0.04 3.23 2.10 2rqeA14 TRP 46 HB3 -0.58 0.02 0.01 -0.04 3.23 2.63 2rqeA14 TRP 46 HD1 -0.09 0.03 -0.03 -0.04 7.22 7.09 2rqeA14 TRP 46 HE1 -0.03 -0.10 -0.18 -0.04 10.20 9.85 2rqeA14 TRP 46 HE3 -0.70 -0.20 -0.20 -0.04 7.59 6.45 2rqeA14 TRP 46 HZ2 -0.04 -0.04 -0.16 -0.04 7.44 7.16 2rqeA14 TRP 46 HZ3 -0.12 0.10 -0.19 -0.04 7.13 6.87 2rqeA14 TRP 46 HH2 -0.04 0.06 -0.19 -0.04 7.19 6.98 2rqeA14 SER 47 H -0.15 0.09 0.10 -0.55 8.46 7.95 2rqeA14 SER 47 HA -0.85 0.12 0.71 -0.75 4.49 3.72 2rqeA14 SER 47 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 2rqeA14 SER 47 HB3 -0.38 0.19 -0.23 -0.04 3.93 3.46 2rqeA14 ARG 48 H -0.24 0.35 0.19 -0.55 8.46 8.21 2rqeA14 ARG 48 HA -0.15 0.16 0.62 -0.75 4.34 4.22 2rqeA14 ARG 48 HB2 -0.51 -0.05 -0.28 -0.04 1.90 1.02 2rqeA14 ARG 48 HB3 -0.59 -0.05 -0.10 -0.04 1.80 1.02 2rqeA14 ARG 48 HG2 -0.14 0.11 0.19 -0.04 1.67 1.80 2rqeA14 ARG 48 HG3 -0.28 -0.02 -0.00 -0.04 1.67 1.34 2rqeA14 ARG 48 HD2 -0.34 -0.05 -0.13 -0.04 3.22 2.66 2rqeA14 ARG 48 HD3 -0.10 -0.01 0.01 -0.04 3.22 3.08 2rqeA14 ASP 49 H -0.12 0.23 0.10 -0.55 8.40 8.06 2rqeA14 ASP 49 HA -0.15 0.21 1.02 -0.75 4.63 4.95 2rqeA14 ASP 49 HB2 -0.04 -0.04 -0.04 -0.04 2.71 2.55 2rqeA14 ASP 49 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.65 2rqeA14 ILE 50 H -0.09 0.48 0.18 -0.55 8.25 8.27 2rqeA14 ILE 50 HA 0.14 0.12 0.73 -0.75 4.18 4.42 2rqeA14 ILE 50 HB 0.51 -0.09 0.14 -0.04 1.89 2.41 2rqeA14 ILE 50 HG12 -0.03 -0.11 -0.12 -0.04 1.49 1.19 2rqeA14 ILE 50 HG13 0.33 -0.00 -0.16 -0.04 1.21 1.34 2rqeA14 ILE 50 HG23 0.47 -0.06 -0.07 -0.04 0.93 1.23 2rqeA14 ILE 50 HD13 0.16 0.03 -0.03 -0.04 0.88 1.00 2rqeA14 THR 51 H 0.15 0.30 0.21 -0.55 8.28 8.39 2rqeA14 THR 51 HA 0.23 0.09 0.69 -0.75 4.39 4.65 2rqeA14 THR 51 HB 0.13 0.04 0.26 -0.04 4.32 4.70 2rqeA14 THR 51 HG23 0.07 -0.02 -0.03 -0.04 1.22 1.20 2rqeA14 LYS 52 H 0.53 0.05 -0.85 -0.55 8.42 7.59 2rqeA14 LYS 52 HA 0.12 0.09 0.34 -0.75 4.32 4.12 2rqeA14 LYS 52 HB2 0.11 -0.12 -0.41 -0.04 1.87 1.41 2rqeA14 LYS 52 HB3 0.03 0.09 -0.07 -0.04 1.79 1.80 2rqeA14 LYS 52 HG2 0.07 -0.01 0.23 -0.04 1.46 1.71 2rqeA14 LYS 52 HG3 0.08 0.04 0.14 -0.04 1.46 1.68 2rqeA14 LYS 52 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 2rqeA14 LYS 52 HD3 -0.02 0.03 0.03 -0.04 1.68 1.68 2rqeA14 LYS 52 HE2 0.02 -0.01 0.05 -0.04 2.99 3.00 2rqeA14 LYS 52 HE3 0.04 -0.00 0.05 -0.04 2.99 3.03 2rqeA14 PRO 53 HA -0.49 0.01 0.30 -0.51 4.44 3.75 2rqeA14 PRO 53 HB2 -0.44 -0.15 -0.19 -0.04 2.28 1.46 2rqeA14 PRO 53 HB3 -1.23 -0.02 -0.22 -0.04 2.02 0.51 2rqeA14 PRO 53 HG2 -0.29 0.06 -0.07 -0.04 2.03 1.69 2rqeA14 PRO 53 HG3 -0.50 0.09 -0.05 -0.04 2.03 1.53 2rqeA14 PRO 53 HD2 -0.19 0.16 0.15 -0.04 3.68 3.76 2rqeA14 PRO 53 HD3 -0.75 0.14 0.01 -0.04 3.65 3.01 2rqeA14 LYS 54 H -0.17 0.31 0.25 -0.55 8.42 8.25 2rqeA14 LYS 54 HA -0.05 0.28 0.92 -0.75 4.32 4.71 2rqeA14 LYS 54 HB2 0.01 0.09 0.09 -0.04 1.87 2.02 2rqeA14 LYS 54 HB3 -0.02 -0.12 0.25 -0.04 1.79 1.86 2rqeA14 LYS 54 HG2 -0.02 0.03 -0.25 -0.04 1.46 1.18 2rqeA14 LYS 54 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 2rqeA14 LYS 54 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.55 2rqeA14 LYS 54 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 2rqeA14 LYS 54 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 2rqeA14 LYS 54 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 2rqeA14 ASN 55 H -0.09 0.10 0.16 -0.55 8.53 8.16 2rqeA14 ASN 55 HA -0.07 0.29 0.86 -0.75 4.76 5.09 2rqeA14 ASN 55 HB2 -0.04 -0.06 0.09 -0.04 2.88 2.83 2rqeA14 ASN 55 HB3 -0.05 0.02 0.24 -0.04 2.79 2.97 2rqeA14 ASN 55 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.96 2rqeA14 ASN 55 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.70 2rqeA14 GLY 56 H -0.15 0.21 -0.19 -0.55 8.43 7.75 2rqeA14 GLY 56 HA2 -0.14 0.08 0.33 -0.51 4.01 3.77 2rqeA14 GLY 56 HA3 -0.09 0.21 0.68 -0.51 4.01 4.30 2rqeA14 ARG 57 H -0.16 -0.00 -0.46 -0.55 8.46 7.29 2rqeA14 ARG 57 HA -0.26 0.16 0.92 -0.75 4.34 4.41 2rqeA14 ARG 57 HB2 -0.05 -0.05 -0.15 -0.04 1.90 1.60 2rqeA14 ARG 57 HB3 -0.03 0.27 0.06 -0.04 1.80 2.05 2rqeA14 ARG 57 HG2 -0.03 -0.03 -0.12 -0.04 1.67 1.44 2rqeA14 ARG 57 HG3 -0.08 -0.08 -0.69 -0.04 1.67 0.78 2rqeA14 ARG 57 HD2 -0.04 0.08 -0.08 -0.04 3.22 3.13 2rqeA14 ARG 57 HD3 -0.03 -0.03 -0.14 -0.04 3.22 2.98 2rqeA14 TRP 58 H 0.04 0.47 0.15 -0.55 7.97 8.09 2rqeA14 TRP 58 HA 0.03 0.09 0.67 -0.75 4.62 4.66 2rqeA14 TRP 58 HB2 -0.53 -0.04 0.17 -0.04 3.23 2.79 2rqeA14 TRP 58 HB3 0.15 0.07 -0.01 -0.04 3.23 3.39 2rqeA14 TRP 58 HD1 -0.28 0.12 -0.23 -0.04 7.22 6.79 2rqeA14 TRP 58 HE1 0.14 -0.16 -0.03 -0.04 10.20 10.10 2rqeA14 TRP 58 HE3 0.16 0.04 -0.25 -0.04 7.59 7.50 2rqeA14 TRP 58 HZ2 0.19 0.07 -0.60 -0.04 7.44 7.06 2rqeA14 TRP 58 HZ3 0.11 0.01 -0.39 -0.04 7.13 6.82 2rqeA14 TRP 58 HH2 0.12 0.12 -0.62 -0.04 7.19 6.77 2rqeA14 ILE 59 H 0.11 0.21 0.24 -0.55 8.25 8.26 2rqeA14 ILE 59 HA 0.12 0.12 0.85 -0.75 4.18 4.52 2rqeA14 ILE 59 HB 0.05 0.02 0.04 -0.04 1.89 1.95 2rqeA14 ILE 59 HG12 0.00 0.02 -0.14 -0.04 1.49 1.34 2rqeA14 ILE 59 HG13 0.01 -0.09 -0.32 -0.04 1.21 0.76 2rqeA14 ILE 59 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 2rqeA14 ILE 59 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 2rqeA14 PHE 60 H 0.15 0.21 0.11 -0.55 8.34 8.25 2rqeA14 PHE 60 HA 0.05 0.18 0.76 -0.75 4.62 4.86 2rqeA14 PHE 60 HB2 0.12 0.05 -0.18 -0.04 3.15 3.10 2rqeA14 PHE 60 HB3 0.06 0.11 0.01 -0.04 3.06 3.20 2rqeA14 PHE 60 HD2 0.09 0.03 -0.06 -0.04 7.28 7.29 2rqeA14 PHE 60 HE2 -0.17 0.01 -0.10 -0.04 7.38 7.08 2rqeA14 PHE 60 HZ -0.09 -0.02 -0.11 -0.04 7.32 7.07 2rqeA14 ARG 61 H -0.82 0.25 0.11 -0.55 8.46 7.45 2rqeA14 ARG 61 HA -0.52 0.22 1.00 -0.75 4.34 4.28 2rqeA14 ARG 61 HB2 -0.22 0.02 0.10 -0.04 1.90 1.76 2rqeA14 ARG 61 HB3 -0.21 0.06 0.05 -0.04 1.80 1.65 2rqeA14 ARG 61 HG2 -0.10 0.00 -0.12 -0.04 1.67 1.41 2rqeA14 ARG 61 HG3 -0.15 0.12 -0.72 -0.04 1.67 0.88 2rqeA14 ARG 61 HD2 -0.02 -0.04 -0.31 -0.04 3.22 2.81 2rqeA14 ARG 61 HD3 -0.07 0.03 -0.07 -0.04 3.22 3.08 2rqeA14 ASP 62 H -0.54 0.68 0.32 -0.55 8.40 8.31 2rqeA14 ASP 62 HA -0.29 0.23 0.76 -0.75 4.63 4.58 2rqeA14 ASP 62 HB2 -0.45 0.08 0.06 -0.04 2.71 2.36 2rqeA14 ASP 62 HB3 -0.15 -0.20 0.12 -0.04 2.70 2.43 2rqeA14 ARG 63 H 0.03 0.03 0.22 -0.55 8.46 8.18 2rqeA14 ARG 63 HA -0.00 0.46 0.92 -0.75 4.34 4.96 2rqeA14 ARG 63 HB2 0.01 0.07 0.20 -0.04 1.90 2.15 2rqeA14 ARG 63 HB3 -0.01 0.07 -0.08 -0.04 1.80 1.73 2rqeA14 ARG 63 HG2 0.03 -0.09 -0.02 -0.04 1.67 1.55 2rqeA14 ARG 63 HG3 0.04 0.02 -0.17 -0.04 1.67 1.52 2rqeA14 ARG 63 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2rqeA14 ARG 63 HD3 0.01 0.04 0.00 -0.04 3.22 3.23 2rqeA14 ASN 64 H 0.13 -0.19 0.13 -0.55 8.53 8.06 2rqeA14 ASN 64 HA 0.09 0.34 0.78 -0.75 4.76 5.21 2rqeA14 ASN 64 HB2 0.09 0.07 0.10 -0.04 2.88 3.11 2rqeA14 ASN 64 HB3 0.10 0.04 -0.08 -0.04 2.79 2.81 2rqeA14 ASN 64 HD21 0.17 0.06 -0.02 -0.04 7.03 7.19 2rqeA14 ASN 64 HD22 0.42 -0.01 -0.04 -0.04 7.74 8.08 2rqeA14 ALA 65 H 0.17 -0.15 -0.15 -0.55 8.40 7.72 2rqeA14 ALA 65 HA 0.36 0.15 0.50 -0.75 4.34 4.59 2rqeA14 ALA 65 HB3 0.25 -0.03 -0.23 -0.04 1.41 1.35 2rqeA14 ALA 66 H 0.11 0.26 0.03 -0.55 8.40 8.26 2rqeA14 ALA 66 HA 0.07 0.10 0.72 -0.75 4.34 4.48 2rqeA14 ALA 66 HB3 0.04 0.09 0.13 -0.04 1.41 1.64 2rqeA14 LEU 67 H 0.06 0.44 -0.11 -0.55 8.37 8.22 2rqeA14 LEU 67 HA 0.04 0.20 0.86 -0.75 4.35 4.70 2rqeA14 LEU 67 HB2 0.03 -0.06 0.08 -0.04 1.64 1.65 2rqeA14 LEU 67 HB3 0.09 -0.06 -0.22 -0.04 1.64 1.40 2rqeA14 LEU 67 HG 0.02 -0.03 -0.12 -0.04 1.64 1.47 2rqeA14 LEU 67 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 2rqeA14 LEU 67 HD23 -0.12 -0.01 -0.41 -0.04 0.89 0.32 2rqeA14 LYS 68 H 0.01 0.19 0.13 -0.55 8.42 8.19 2rqeA14 LYS 68 HA -0.18 0.16 0.55 -0.75 4.32 4.10 2rqeA14 LYS 68 HB2 0.29 0.00 0.04 -0.04 1.87 2.16 2rqeA14 LYS 68 HB3 0.20 0.12 -0.16 -0.04 1.79 1.91 2rqeA14 LYS 68 HG2 0.07 -0.02 -0.06 -0.04 1.46 1.41 2rqeA14 LYS 68 HG3 0.11 0.03 -0.10 -0.04 1.46 1.47 2rqeA14 LYS 68 HD2 0.09 0.03 -0.17 -0.04 1.69 1.59 2rqeA14 LYS 68 HD3 0.07 -0.15 -0.37 -0.04 1.68 1.19 2rqeA14 LYS 68 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.93 2rqeA14 LYS 68 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 2rqeA14 ILE 69 H -0.17 0.18 0.09 -0.55 8.25 7.81 2rqeA14 ILE 69 HA -0.05 -0.09 0.24 -0.75 4.18 3.53 2rqeA14 ILE 69 HB 0.22 -0.01 0.06 -0.04 1.89 2.12 2rqeA14 ILE 69 HG12 -0.11 -0.02 0.08 -0.04 1.49 1.40 2rqeA14 ILE 69 HG13 0.55 -0.02 -0.03 -0.04 1.21 1.67 2rqeA14 ILE 69 HG23 0.08 0.02 -0.17 -0.04 0.93 0.82 2rqeA14 ILE 69 HD13 0.10 -0.08 -0.32 -0.04 0.88 0.54 2rqeA14 GLY 70 H 0.01 0.09 0.07 -0.55 8.43 8.06 2rqeA14 GLY 70 HA2 0.03 0.01 0.40 -0.51 4.01 3.95 2rqeA14 GLY 70 HA3 0.04 0.21 0.96 -0.51 4.01 4.70 2rqeA14 ASP 71 H 0.01 0.32 -0.01 -0.55 8.40 8.18 2rqeA14 ASP 71 HA 0.04 0.13 0.50 -0.75 4.63 4.54 2rqeA14 ASP 71 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 2rqeA14 ASP 71 HB3 0.03 -0.01 0.20 -0.04 2.70 2.88 2rqeA14 LYS 72 H 0.03 0.18 0.28 -0.55 8.42 8.36 2rqeA14 LYS 72 HA -0.04 0.15 0.83 -0.75 4.32 4.50 2rqeA14 LYS 72 HB2 0.10 -0.01 -0.06 -0.04 1.87 1.86 2rqeA14 LYS 72 HB3 -0.29 -0.02 -0.01 -0.04 1.79 1.43 2rqeA14 LYS 72 HG2 -0.02 -0.06 -0.03 -0.04 1.46 1.31 2rqeA14 LYS 72 HG3 0.01 0.17 0.17 -0.04 1.46 1.78 2rqeA14 LYS 72 HD2 0.14 -0.03 -0.07 -0.04 1.69 1.68 2rqeA14 LYS 72 HD3 0.17 -0.02 -0.03 -0.04 1.68 1.76 2rqeA14 LYS 72 HE2 0.05 -0.05 0.02 -0.04 2.99 2.96 2rqeA14 LYS 72 HE3 0.05 0.22 -0.01 -0.04 2.99 3.21 2rqeA14 ILE 73 H -0.44 0.29 0.22 -0.55 8.25 7.77 2rqeA14 ILE 73 HA -0.08 0.06 0.78 -0.75 4.18 4.19 2rqeA14 ILE 73 HB 0.27 0.04 0.04 -0.04 1.89 2.20 2rqeA14 ILE 73 HG12 0.23 0.08 0.08 -0.04 1.49 1.85 2rqeA14 ILE 73 HG13 0.07 -0.07 -0.77 -0.04 1.21 0.40 2rqeA14 ILE 73 HG23 0.45 0.05 -0.10 -0.04 0.93 1.29 2rqeA14 ILE 73 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.77 2rqeA14 TYR 74 H 0.24 0.26 0.02 -0.55 8.29 8.27 2rqeA14 TYR 74 HA 0.18 -0.03 0.32 -0.75 4.56 4.28 2rqeA14 TYR 74 HB2 -0.03 -0.05 -0.06 -0.04 3.06 2.88 2rqeA14 TYR 74 HB3 -0.10 0.36 0.06 -0.04 2.98 3.25 2rqeA14 TYR 74 HD2 -0.03 0.22 -0.18 -0.04 7.15 7.13 2rqeA14 TYR 74 HE2 -0.00 -0.05 -0.19 -0.04 6.85 6.57 2rqeA14 PHE 75 H 0.29 0.16 0.13 -0.55 8.34 8.37 2rqeA14 PHE 75 HA -0.89 0.10 0.48 -0.75 4.62 3.55 2rqeA14 PHE 75 HB2 0.02 0.36 0.47 -0.04 3.15 3.96 2rqeA14 PHE 75 HB3 0.12 -0.10 -0.06 -0.04 3.06 2.98 2rqeA14 PHE 75 HD2 0.35 0.14 -0.31 -0.04 7.28 7.42 2rqeA14 PHE 75 HE2 -0.12 0.02 -0.23 -0.04 7.38 7.01 2rqeA14 PHE 75 HZ -0.61 0.02 -0.18 -0.04 7.32 6.50 2rqeA14 TRP 76 H 0.26 0.41 0.18 -0.55 7.97 8.27 2rqeA14 TRP 76 HA -0.16 0.02 0.63 -0.75 4.62 4.35 2rqeA14 TRP 76 HB2 0.14 0.11 -0.03 -0.04 3.23 3.41 2rqeA14 TRP 76 HB3 0.07 0.17 0.13 -0.04 3.23 3.56 2rqeA14 TRP 76 HD1 0.26 0.16 0.10 -0.04 7.22 7.69 2rqeA14 TRP 76 HE1 0.15 -0.03 -0.04 -0.04 10.20 10.25 2rqeA14 TRP 76 HE3 0.06 -0.05 -0.05 -0.04 7.59 7.52 2rqeA14 TRP 76 HZ2 0.09 -0.08 -0.72 -0.04 7.44 6.69 2rqeA14 TRP 76 HZ3 0.04 -0.02 -0.08 -0.04 7.13 7.03 2rqeA14 TRP 76 HH2 0.06 0.11 0.01 -0.04 7.19 7.33 2rqeA14 THR 77 H 0.05 0.07 0.17 -0.55 8.28 8.02 2rqeA14 THR 77 HA 0.39 0.16 0.80 -0.75 4.39 4.98 2rqeA14 THR 77 HB 0.32 0.04 0.11 -0.04 4.32 4.75 2rqeA14 THR 77 HG23 0.28 0.00 0.01 -0.04 1.22 1.48 2rqeA14 PHE 78 H 0.22 0.38 0.29 -0.55 8.34 8.68 2rqeA14 PHE 78 HA 0.09 0.26 1.03 -0.75 4.62 5.25 2rqeA14 PHE 78 HB2 0.08 -0.03 -0.10 -0.04 3.15 3.06 2rqeA14 PHE 78 HB3 0.03 -0.04 -0.05 -0.04 3.06 2.96 2rqeA14 PHE 78 HD2 0.06 -0.01 -0.11 -0.04 7.28 7.18 2rqeA14 PHE 78 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.24 2rqeA14 PHE 78 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 2rqeA14 VAL 79 H 0.02 0.67 0.26 -0.55 8.24 8.64 2rqeA14 VAL 79 HA 0.00 0.37 0.92 -0.75 4.13 4.66 2rqeA14 VAL 79 HB -0.12 -0.17 0.16 -0.04 2.12 1.95 2rqeA14 VAL 79 HG13 -0.56 0.03 -0.01 -0.04 0.97 0.39 2rqeA14 VAL 79 HG23 -0.08 -0.04 -0.16 -0.04 0.95 0.64 2rqeA14 ILE 80 H 0.15 0.28 0.24 -0.55 8.25 8.37 2rqeA14 ILE 80 HA 0.22 0.01 0.84 -0.75 4.18 4.49 2rqeA14 ILE 80 HB 0.12 -0.04 0.12 -0.04 1.89 2.05 2rqeA14 ILE 80 HG12 0.16 0.10 -0.02 -0.04 1.49 1.69 2rqeA14 ILE 80 HG13 0.16 -0.08 -0.86 -0.04 1.21 0.40 2rqeA14 ILE 80 HG23 0.10 0.01 -0.13 -0.04 0.93 0.87 2rqeA14 ILE 80 HD13 0.08 0.02 -0.13 -0.04 0.88 0.81 2rqeA14 LYS 81 H 0.30 0.11 0.17 -0.55 8.42 8.45 2rqeA14 LYS 81 HA 0.08 0.25 1.10 -0.75 4.32 4.99 2rqeA14 LYS 81 HB2 -0.65 -0.12 -0.14 -0.04 1.87 0.91 2rqeA14 LYS 81 HB3 -0.17 0.00 0.00 -0.04 1.79 1.58 2rqeA14 LYS 81 HG2 -0.13 0.06 -0.00 -0.04 1.46 1.34 2rqeA14 LYS 81 HG3 -0.51 -0.16 -0.56 -0.04 1.46 0.19 2rqeA14 LYS 81 HD2 -0.45 -0.06 -0.17 -0.04 1.69 0.97 2rqeA14 LYS 81 HD3 -0.11 0.01 -0.30 -0.04 1.68 1.24 2rqeA14 LYS 81 HE2 -0.12 0.03 -0.10 -0.04 2.99 2.75 2rqeA14 LYS 81 HE3 -0.18 0.09 -0.08 -0.04 2.99 2.78 2rqeA14 ASP 82 H 0.02 0.33 0.18 -0.55 8.40 8.39 2rqeA14 ASP 82 HA 0.02 0.09 0.32 -0.75 4.63 4.30 2rqeA14 ASP 82 HB2 -0.02 -0.04 -0.14 -0.04 2.71 2.47 2rqeA14 ASP 82 HB3 0.03 0.09 0.06 -0.04 2.70 2.84 2rqeA14 GLY 83 H 0.07 -0.03 -0.64 -0.55 8.43 7.28 2rqeA14 GLY 83 HA2 0.06 -0.03 0.14 -0.51 4.01 3.66 2rqeA14 GLY 83 HA3 0.04 0.09 0.31 -0.51 4.01 3.94 2rqeA14 LEU 84 H 0.09 0.24 -0.21 -0.55 8.37 7.94 2rqeA14 LEU 84 HA -0.03 0.22 0.83 -0.75 4.35 4.62 2rqeA14 LEU 84 HB2 0.24 0.07 0.11 -0.04 1.64 2.02 2rqeA14 LEU 84 HB3 -0.25 0.01 -0.11 -0.04 1.64 1.25 2rqeA14 LEU 84 HG 0.05 0.13 -0.13 -0.04 1.64 1.64 2rqeA14 LEU 84 HD13 0.18 -0.02 -0.08 -0.04 0.93 0.96 2rqeA14 LEU 84 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2rqeA14 GLY 85 H 0.11 -0.22 0.12 -0.55 8.43 7.89 2rqeA14 GLY 85 HA2 0.12 0.10 0.58 -0.51 4.01 4.30 2rqeA14 GLY 85 HA3 0.02 0.21 0.64 -0.51 4.01 4.36 2rqeA14 TYR 86 H 0.21 0.18 0.11 -0.55 8.29 8.24 2rqeA14 TYR 86 HA -0.07 0.33 0.89 -0.75 4.56 4.96 2rqeA14 TYR 86 HB2 0.16 -0.12 -0.04 -0.04 3.06 3.01 2rqeA14 TYR 86 HB3 0.05 -0.04 0.00 -0.04 2.98 2.95 2rqeA14 TYR 86 HD2 0.11 -0.11 -0.06 -0.04 7.15 7.05 2rqeA14 TYR 86 HE2 0.04 0.10 -0.05 -0.04 6.85 6.90 2rqeA14 ARG 87 H 0.05 0.21 0.04 -0.55 8.46 8.21 2rqeA14 ARG 87 HA -0.17 -0.09 0.41 -0.75 4.34 3.73 2rqeA14 ARG 87 HB2 -1.51 0.01 0.38 -0.04 1.90 0.73 2rqeA14 ARG 87 HB3 -0.75 -0.10 -0.23 -0.04 1.80 0.68 2rqeA14 ARG 87 HG2 -0.01 0.12 -0.02 -0.04 1.67 1.71 2rqeA14 ARG 87 HG3 -0.12 -0.08 -0.04 -0.04 1.67 1.38 2rqeA14 ARG 87 HD2 -0.10 -0.11 -0.28 -0.04 3.22 2.69 2rqeA14 ARG 87 HD3 -0.03 -0.01 -0.11 -0.04 3.22 3.03 2rqeA14 GLN 88 H 0.03 0.06 0.15 -0.55 8.47 8.16 2rqeA14 GLN 88 HA 0.08 0.24 0.62 -0.75 4.36 4.54 2rqeA14 GLN 88 HB2 0.06 -0.03 0.17 -0.04 2.15 2.30 2rqeA14 GLN 88 HB3 0.16 -0.13 0.12 -0.04 2.02 2.13 2rqeA14 GLN 88 HG2 0.36 -0.08 0.11 -0.04 2.40 2.75 2rqeA14 GLN 88 HG3 0.20 -0.06 0.24 -0.04 2.39 2.72 2rqeA14 GLN 88 HE21 0.19 -0.18 0.01 -0.04 6.97 6.94 2rqeA14 GLN 88 HE22 0.05 0.05 -0.61 -0.04 7.69 7.14 2rqeA14 ASP 89 H 0.14 0.20 0.27 -0.55 8.40 8.45 2rqeA14 ASP 89 HA 0.47 0.20 0.83 -0.75 4.63 5.37 2rqeA14 ASP 89 HB2 0.17 -0.01 0.16 -0.04 2.71 2.98 2rqeA14 ASP 89 HB3 0.09 0.11 -0.10 -0.04 2.70 2.75 2rqeA14 ASN 90 H 0.26 0.18 0.12 -0.55 8.53 8.54 2rqeA14 ASN 90 HA 0.03 0.04 0.40 -0.75 4.76 4.48 2rqeA14 ASN 90 HB2 -0.07 -0.03 -0.38 -0.04 2.88 2.36 2rqeA14 ASN 90 HB3 -0.32 0.03 0.23 -0.04 2.79 2.68 2rqeA14 ASN 90 HD21 -0.02 -0.05 0.02 -0.04 7.03 6.94 2rqeA14 ASN 90 HD22 -0.04 0.01 0.03 -0.04 7.74 7.69 2rqeA14 GLY 91 H -0.13 0.30 -0.84 -0.55 8.43 7.22 2rqeA14 GLY 91 HA2 -0.19 -0.06 0.45 -0.51 4.01 3.70 2rqeA14 GLY 91 HA3 -0.32 -0.00 0.38 -0.51 4.01 3.56 2rqeA14 GLU 92 H -1.81 0.11 -0.03 -0.55 8.60 6.33 2rqeA14 GLU 92 HA -0.16 0.20 0.68 -0.75 4.29 4.25 2rqeA14 GLU 92 HB2 -0.13 0.27 -0.19 -0.04 2.09 2.00 2rqeA14 GLU 92 HB3 -0.43 -0.06 0.01 -0.04 1.99 1.47 2rqeA14 GLU 92 HG2 -0.14 -0.06 -0.17 -0.04 2.34 1.93 2rqeA14 GLU 92 HG3 0.12 0.02 0.06 -0.04 2.34 2.50 2rqeA14 TRP 93 H -0.18 0.60 0.25 -0.55 7.97 8.09 2rqeA14 TRP 93 HA -0.05 0.14 0.77 -0.75 4.62 4.73 2rqeA14 TRP 93 HB2 -0.02 -0.11 0.01 -0.04 3.23 3.07 2rqeA14 TRP 93 HB3 -0.03 0.08 -0.03 -0.04 3.23 3.22 2rqeA14 TRP 93 HD1 -0.02 0.03 0.10 -0.04 7.22 7.28 2rqeA14 TRP 93 HE1 -0.04 -0.02 0.08 -0.04 10.20 10.18 2rqeA14 TRP 93 HE3 0.08 0.00 -0.35 -0.04 7.59 7.28 2rqeA14 TRP 93 HZ2 -0.11 0.03 0.07 -0.04 7.44 7.40 2rqeA14 TRP 93 HZ3 -0.46 -0.12 -0.08 -0.04 7.13 6.43 2rqeA14 TRP 93 HH2 -0.34 0.06 -0.02 -0.04 7.19 6.84 2rqeA14 THR 94 H 0.06 0.19 0.13 -0.55 8.28 8.10 2rqeA14 THR 94 HA 0.00 0.06 0.91 -0.75 4.39 4.61 2rqeA14 THR 94 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 2rqeA14 THR 94 HG23 0.02 0.05 0.06 -0.04 1.22 1.31 2rqeA14 VAL 95 H 0.01 0.34 0.01 -0.55 8.24 8.05 2rqeA14 VAL 95 HA -0.02 0.09 0.30 -0.75 4.13 3.75 2rqeA14 VAL 95 HB -0.03 -0.30 -0.01 -0.04 2.12 1.74 2rqeA14 VAL 95 HG13 -0.16 0.03 -0.13 -0.04 0.97 0.67 2rqeA14 VAL 95 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.70 2rqeA14 GLU 96 H -0.04 -0.03 0.19 -0.55 8.60 8.17 2rqeA14 GLU 96 HA 0.02 0.08 0.55 -0.75 4.29 4.19 2rqeA14 GLU 96 HB2 0.02 -0.03 -0.05 -0.04 2.09 1.99 2rqeA14 GLU 96 HB3 0.02 -0.03 0.02 -0.04 1.99 1.97 2rqeA14 GLU 96 HG2 0.02 0.10 0.21 -0.04 2.34 2.63 2rqeA14 GLU 96 HG3 0.03 0.16 -0.38 -0.04 2.34 2.10 2rqeA14 GLY 97 H -0.03 -0.04 0.17 -0.55 8.43 7.98 2rqeA14 GLY 97 HA2 0.06 0.25 0.85 -0.51 4.01 4.66 2rqeA14 GLY 97 HA3 0.00 0.02 0.37 -0.51 4.01 3.90 2rqeA14 PHE 98 H 0.09 0.24 0.23 -0.55 8.34 8.36 2rqeA14 PHE 98 HA -0.03 0.33 0.77 -0.75 4.62 4.94 2rqeA14 PHE 98 HB2 -0.02 -0.04 -0.13 -0.04 3.15 2.91 2rqeA14 PHE 98 HB3 -0.06 -0.00 -0.00 -0.04 3.06 2.96 2rqeA14 PHE 98 HD2 -0.05 -0.06 0.05 -0.04 7.28 7.18 2rqeA14 PHE 98 HE2 0.03 -0.02 0.01 -0.04 7.38 7.36 2rqeA14 PHE 98 HZ 0.05 -0.00 0.08 -0.04 7.32 7.41 2rqeA14 VAL 99 H 0.31 0.52 0.20 -0.55 8.24 8.71 2rqeA14 VAL 99 HA 0.03 0.13 0.46 -0.75 4.13 4.00 2rqeA14 VAL 99 HB -0.02 0.01 -0.05 -0.04 2.12 2.02 2rqeA14 VAL 99 HG13 -0.01 0.03 0.09 -0.04 0.97 1.04 2rqeA14 VAL 99 HG23 -0.04 -0.00 -0.58 -0.04 0.95 0.28 2rqeA14 ASP 100 H -0.02 0.26 0.17 -0.55 8.40 8.26 2rqeA14 ASP 100 HA -0.05 0.12 0.88 -0.75 4.63 4.83 2rqeA14 ASP 100 HB2 -0.03 -0.02 0.03 -0.04 2.71 2.65 2rqeA14 ASP 100 HB3 -0.04 0.05 0.03 -0.04 2.70 2.70 2rqeA14 GLU 101 H 0.01 0.19 0.04 -0.55 8.60 8.30 2rqeA14 GLU 101 HA -0.03 0.14 0.60 -0.75 4.29 4.25 2rqeA14 GLU 101 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.02 2rqeA14 GLU 101 HB3 0.01 0.06 0.17 -0.04 1.99 2.18 2rqeA14 GLU 101 HG2 -0.04 0.11 0.02 -0.04 2.34 2.39 2rqeA14 GLU 101 HG3 -0.03 0.02 0.06 -0.04 2.34 2.36 2rqeA14 ALA 102 H -0.01 0.32 -0.66 -0.55 8.40 7.51 2rqeA14 ALA 102 HA 0.00 0.26 0.64 -0.75 4.34 4.49 2rqeA14 ALA 102 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35