============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 33 0.840 42.702 40.649 12.879 -99.200 -91.000 TRP 34 1.040 38.422 47.698 13.422 -99.200 -91.000 TRP6 34 1.020 37.730 48.251 15.622 -99.200 -91.000 TRP 36 1.040 30.437 46.241 9.041 -99.200 -91.000 TRP6 36 1.020 29.109 47.960 9.969 -99.200 -91.000 PHE 40 1.000 19.194 38.041 8.316 -99.200 -91.000 TYR 47 0.840 31.585 37.541 12.647 -99.200 -91.000 TYR 50 0.840 37.591 38.380 9.943 -99.200 -91.000 PHE 53 1.000 48.113 42.805 10.324 -99.200 -91.000 TYR 58 0.840 39.563 35.883 5.758 -99.200 -91.000 TYR 59 0.840 33.835 41.081 1.925 -99.200 -91.000 TYR 78 0.840 34.236 48.773 11.435 -99.200 -91.000 TYR 79 0.840 33.292 54.360 6.053 -99.200 -91.000 TYR 93 0.840 22.129 45.495 8.424 -99.200 -91.000 TYR 94 0.840 23.228 44.139 16.742 -99.200 -91.000 TRP 98 1.040 38.389 38.197 14.340 -99.200 -91.000 TRP6 98 1.020 39.710 36.866 15.786 -99.200 -91.000 TYR 102 0.840 36.805 46.961 22.999 -99.200 -91.000 TRP 103 1.040 29.542 42.841 20.415 -99.200 -91.000 TRP6 103 1.020 28.371 41.741 18.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dqgH1 ASP 1 HA -0.02 -0.06 0.18 -0.75 4.63 3.98 2dqgH1 ASP 1 HB2 -0.00 0.00 -0.04 -0.04 2.71 2.62 2dqgH1 ASP 1 HB3 -0.01 -0.06 0.10 -0.04 2.70 2.69 2dqgH1 VAL 2 H -0.20 0.05 0.10 -0.55 8.24 7.64 2dqgH1 VAL 2 HA -0.13 0.54 1.13 -0.75 4.13 4.92 2dqgH1 VAL 2 HB -1.28 -0.07 0.06 -0.04 2.12 0.79 2dqgH1 VAL 2 HG13 -0.23 -0.03 -0.24 -0.04 0.97 0.44 2dqgH1 VAL 2 HG23 -0.12 -0.02 -0.21 -0.04 0.95 0.56 2dqgH1 GLN 3 H -0.08 0.54 0.40 -0.55 8.47 8.78 2dqgH1 GLN 3 HA -0.00 0.11 0.79 -0.75 4.36 4.50 2dqgH1 GLN 3 HB2 0.01 0.02 0.02 -0.04 2.15 2.15 2dqgH1 GLN 3 HB3 -0.00 0.06 -0.07 -0.04 2.02 1.96 2dqgH1 GLN 3 HG2 -0.04 0.13 0.06 -0.04 2.40 2.52 2dqgH1 GLN 3 HG3 -0.02 -0.05 -0.04 -0.04 2.39 2.25 2dqgH1 GLN 3 HE21 -0.01 -0.03 -0.09 -0.04 6.97 6.80 2dqgH1 GLN 3 HE22 -0.02 0.15 -0.16 -0.04 7.69 7.62 2dqgH1 LEU 4 H 0.06 0.27 0.15 -0.55 8.37 8.30 2dqgH1 LEU 4 HA -0.05 0.50 1.04 -0.75 4.35 5.09 2dqgH1 LEU 4 HB2 0.11 0.04 -0.30 -0.04 1.64 1.45 2dqgH1 LEU 4 HB3 -0.00 -0.09 -0.19 -0.04 1.64 1.32 2dqgH1 LEU 4 HG -0.03 0.03 -0.22 -0.04 1.64 1.37 2dqgH1 LEU 4 HD13 0.19 0.04 -0.44 -0.04 0.93 0.69 2dqgH1 LEU 4 HD23 0.29 -0.01 -0.42 -0.04 0.89 0.71 2dqgH1 GLN 5 H -0.07 0.37 0.25 -0.55 8.47 8.47 2dqgH1 GLN 5 HA 0.03 -0.06 0.83 -0.75 4.36 4.40 2dqgH1 GLN 5 HB2 0.01 0.10 -0.14 -0.04 2.15 2.07 2dqgH1 GLN 5 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 2dqgH1 GLN 5 HG2 0.01 0.05 -0.22 -0.04 2.40 2.20 2dqgH1 GLN 5 HG3 0.02 -0.04 0.12 -0.04 2.39 2.45 2dqgH1 GLN 5 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2dqgH1 GLN 5 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 2dqgH1 GLU 6 H 0.04 0.01 0.23 -0.55 8.60 8.34 2dqgH1 GLU 6 HA 0.05 0.36 0.94 -0.75 4.29 4.89 2dqgH1 GLU 6 HB2 0.09 0.01 0.02 -0.04 2.09 2.16 2dqgH1 GLU 6 HB3 0.17 0.09 -0.01 -0.04 1.99 2.20 2dqgH1 GLU 6 HG2 0.30 0.09 -0.13 -0.04 2.34 2.56 2dqgH1 GLU 6 HG3 0.06 0.01 -0.05 -0.04 2.34 2.32 2dqgH1 SER 7 H 0.07 0.59 0.46 -0.55 8.46 9.03 2dqgH1 SER 7 HA 0.02 0.16 0.79 -0.75 4.49 4.70 2dqgH1 SER 7 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 2dqgH1 SER 7 HB3 0.01 0.05 -0.12 -0.04 3.93 3.83 2dqgH1 GLY 8 H -0.00 0.23 0.19 -0.55 8.43 8.30 2dqgH1 GLY 8 HA2 -0.02 -0.00 0.36 -0.51 4.01 3.84 2dqgH1 GLY 8 HA3 -0.04 0.23 0.80 -0.51 4.01 4.49 2dqgH1 PRO 9 HA -0.03 -0.02 0.53 -0.51 4.44 4.41 2dqgH1 PRO 9 HB2 -0.05 0.10 -0.02 -0.04 2.28 2.28 2dqgH1 PRO 9 HB3 -0.04 0.01 0.16 -0.04 2.02 2.11 2dqgH1 PRO 9 HG2 -0.09 0.03 0.08 -0.04 2.03 2.01 2dqgH1 PRO 9 HG3 -0.07 0.03 0.13 -0.04 2.03 2.08 2dqgH1 PRO 9 HD2 -0.07 0.32 0.36 -0.04 3.68 4.24 2dqgH1 PRO 9 HD3 -0.05 0.07 0.22 -0.04 3.65 3.85 2dqgH1 SER 10 H -0.02 0.05 0.26 -0.55 8.46 8.20 2dqgH1 SER 10 HA -0.03 0.32 0.84 -0.75 4.49 4.87 2dqgH1 SER 10 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.92 2dqgH1 SER 10 HB3 -0.00 0.06 0.17 -0.04 3.93 4.11 2dqgH1 LEU 11 H -0.02 0.03 0.11 -0.55 8.37 7.94 2dqgH1 LEU 11 HA -0.01 0.36 1.05 -0.75 4.35 5.00 2dqgH1 LEU 11 HB2 -0.01 -0.05 -0.05 -0.04 1.64 1.49 2dqgH1 LEU 11 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.65 2dqgH1 LEU 11 HG -0.01 0.15 -0.17 -0.04 1.64 1.57 2dqgH1 LEU 11 HD13 0.00 0.06 0.03 -0.04 0.93 0.97 2dqgH1 LEU 11 HD23 -0.00 -0.06 -0.04 -0.04 0.89 0.75 2dqgH1 VAL 12 H -0.01 0.63 0.27 -0.55 8.24 8.57 2dqgH1 VAL 12 HA -0.03 0.14 0.85 -0.75 4.13 4.34 2dqgH1 VAL 12 HB -0.04 0.01 -0.10 -0.04 2.12 1.95 2dqgH1 VAL 12 HG13 -0.07 -0.02 -0.33 -0.04 0.97 0.52 2dqgH1 VAL 12 HG23 -0.03 -0.01 -0.33 -0.04 0.95 0.54 2dqgH1 LYS 13 H -0.02 0.09 0.09 -0.55 8.42 8.03 2dqgH1 LYS 13 HA -0.01 0.41 0.75 -0.75 4.32 4.71 2dqgH1 LYS 13 HB2 -0.02 -0.08 0.06 -0.04 1.87 1.79 2dqgH1 LYS 13 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 2dqgH1 LYS 13 HG2 -0.01 -0.08 -0.07 -0.04 1.46 1.25 2dqgH1 LYS 13 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.35 2dqgH1 LYS 13 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 2dqgH1 LYS 13 HD3 -0.01 0.39 -0.12 -0.04 1.68 1.91 2dqgH1 LYS 13 HE2 -0.01 -0.05 -0.19 -0.04 2.99 2.71 2dqgH1 LYS 13 HE3 -0.01 -0.05 -0.11 -0.04 2.99 2.78 2dqgH1 PRO 14 HA 0.00 0.10 0.24 -0.51 4.44 4.28 2dqgH1 PRO 14 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 2dqgH1 PRO 14 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 2dqgH1 PRO 14 HG2 0.00 -0.01 -0.04 -0.04 2.03 1.95 2dqgH1 PRO 14 HG3 0.01 -0.03 -0.16 -0.04 2.03 1.81 2dqgH1 PRO 14 HD2 -0.00 0.11 0.06 -0.04 3.68 3.81 2dqgH1 PRO 14 HD3 -0.00 0.32 -0.31 -0.04 3.65 3.63 2dqgH1 SER 15 H -0.00 1.05 0.22 -0.55 8.46 9.18 2dqgH1 SER 15 HA -0.01 -0.01 0.31 -0.75 4.49 4.03 2dqgH1 SER 15 HB2 -0.01 -0.08 -0.32 -0.04 3.95 3.50 2dqgH1 SER 15 HB3 -0.01 0.19 0.17 -0.04 3.93 4.24 2dqgH1 GLN 16 H -0.02 0.43 -0.53 -0.55 8.47 7.80 2dqgH1 GLN 16 HA -0.03 0.12 0.63 -0.75 4.36 4.33 2dqgH1 GLN 16 HB2 -0.03 -0.06 0.13 -0.04 2.15 2.15 2dqgH1 GLN 16 HB3 -0.02 0.06 0.01 -0.04 2.02 2.02 2dqgH1 GLN 16 HG2 -0.03 0.33 -0.07 -0.04 2.40 2.58 2dqgH1 GLN 16 HG3 -0.04 0.00 -0.56 -0.04 2.39 1.75 2dqgH1 GLN 16 HE21 -0.04 -0.01 0.04 -0.04 6.97 6.92 2dqgH1 GLN 16 HE22 -0.05 0.27 -0.07 -0.04 7.69 7.79 2dqgH1 THR 17 H -0.04 0.15 0.15 -0.55 8.28 7.98 2dqgH1 THR 17 HA -0.06 0.29 0.99 -0.75 4.39 4.87 2dqgH1 THR 17 HB -0.06 -0.03 0.12 -0.04 4.32 4.31 2dqgH1 THR 17 HG23 -0.08 -0.00 -0.34 -0.04 1.22 0.76 2dqgH1 LEU 18 H -0.09 0.66 0.27 -0.55 8.37 8.66 2dqgH1 LEU 18 HA -0.12 0.08 0.64 -0.75 4.35 4.20 2dqgH1 LEU 18 HB2 -0.12 -0.01 -0.06 -0.04 1.64 1.40 2dqgH1 LEU 18 HB3 -0.14 0.03 0.13 -0.04 1.64 1.62 2dqgH1 LEU 18 HG -0.39 -0.06 -0.35 -0.04 1.64 0.80 2dqgH1 LEU 18 HD13 -0.25 -0.01 -0.12 -0.04 0.93 0.51 2dqgH1 LEU 18 HD23 -0.41 -0.00 -0.14 -0.04 0.89 0.29 2dqgH1 SER 19 H -0.14 0.24 0.22 -0.55 8.46 8.23 2dqgH1 SER 19 HA -0.20 0.47 1.13 -0.75 4.49 5.14 2dqgH1 SER 19 HB2 -0.10 -0.04 0.08 -0.04 3.95 3.85 2dqgH1 SER 19 HB3 -0.10 0.00 0.03 -0.04 3.93 3.81 2dqgH1 LEU 20 H -0.24 0.48 0.39 -0.55 8.37 8.45 2dqgH1 LEU 20 HA -0.07 0.27 0.99 -0.75 4.35 4.79 2dqgH1 LEU 20 HB2 -0.61 -0.09 -0.01 -0.04 1.64 0.90 2dqgH1 LEU 20 HB3 0.00 0.00 -0.01 -0.04 1.64 1.59 2dqgH1 LEU 20 HG -0.41 -0.06 -0.45 -0.04 1.64 0.69 2dqgH1 LEU 20 HD13 -0.38 -0.01 -0.15 -0.04 0.93 0.35 2dqgH1 LEU 20 HD23 -0.13 0.05 -0.13 -0.04 0.89 0.64 2dqgH1 THR 21 H 0.10 0.72 0.43 -0.55 8.28 8.98 2dqgH1 THR 21 HA 0.26 0.22 1.10 -0.75 4.39 5.22 2dqgH1 THR 21 HB 0.10 -0.01 0.11 -0.04 4.32 4.48 2dqgH1 THR 21 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.99 2dqgH1 CYS 22 H -0.28 0.74 0.34 -0.55 8.50 8.75 2dqgH1 CYS 22 HA -0.18 0.24 0.96 -0.75 4.58 4.85 2dqgH1 CYS 22 HB2 -0.96 -0.02 -0.10 -0.04 2.97 1.86 2dqgH1 CYS 22 HB3 -1.52 -0.05 0.14 -0.04 2.97 1.50 2dqgH1 SER 23 H -0.13 0.67 0.32 -0.55 8.46 8.78 2dqgH1 SER 23 HA -0.17 0.16 0.93 -0.75 4.49 4.66 2dqgH1 SER 23 HB2 -0.06 -0.03 0.17 -0.04 3.95 3.99 2dqgH1 SER 23 HB3 -0.07 0.09 0.02 -0.04 3.93 3.93 2dqgH1 VAL 24 H -0.18 0.55 0.44 -0.55 8.24 8.49 2dqgH1 VAL 24 HA -0.14 0.27 1.06 -0.75 4.13 4.56 2dqgH1 VAL 24 HB -0.30 0.07 0.08 -0.04 2.12 1.93 2dqgH1 VAL 24 HG13 -0.13 -0.02 -0.20 -0.04 0.97 0.58 2dqgH1 VAL 24 HG23 -0.77 -0.02 -0.20 -0.04 0.95 -0.08 2dqgH1 THR 25 H -0.06 0.49 0.39 -0.55 8.28 8.55 2dqgH1 THR 25 HA -0.04 0.15 0.95 -0.75 4.39 4.70 2dqgH1 THR 25 HB -0.03 -0.01 0.08 -0.04 4.32 4.32 2dqgH1 THR 25 HG23 -0.02 0.01 0.00 -0.04 1.22 1.18 2dqgH1 GLY 26 H -0.02 0.12 0.14 -0.55 8.43 8.13 2dqgH1 GLY 26 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 2dqgH1 GLY 26 HA3 -0.04 0.59 0.89 -0.51 4.01 4.94 2dqgH1 ASP 27 H 0.01 0.24 -0.19 -0.55 8.40 7.91 2dqgH1 ASP 27 HA 0.04 0.06 0.37 -0.75 4.63 4.34 2dqgH1 ASP 27 HB2 0.04 0.21 -0.20 -0.04 2.71 2.71 2dqgH1 ASP 27 HB3 0.10 -0.02 -0.24 -0.04 2.70 2.49 2dqgH1 SER 28 H 0.07 0.14 0.08 -0.55 8.46 8.20 2dqgH1 SER 28 HA 0.05 0.16 0.54 -0.75 4.49 4.49 2dqgH1 SER 28 HB2 0.05 0.09 0.08 -0.04 3.95 4.13 2dqgH1 SER 28 HB3 0.08 0.03 0.06 -0.04 3.93 4.06 2dqgH1 ILE 29 H 0.04 0.19 0.17 -0.55 8.25 8.11 2dqgH1 ILE 29 HA 0.19 0.13 0.30 -0.75 4.18 4.05 2dqgH1 ILE 29 HB 0.01 -0.07 0.07 -0.04 1.89 1.86 2dqgH1 ILE 29 HG12 -0.17 0.09 -0.05 -0.04 1.49 1.32 2dqgH1 ILE 29 HG13 -0.19 -0.05 -0.22 -0.04 1.21 0.71 2dqgH1 ILE 29 HG23 -0.08 0.01 -0.26 -0.04 0.93 0.56 2dqgH1 ILE 29 HD13 -0.83 0.03 -0.18 -0.04 0.88 -0.15 2dqgH1 THR 30 H 0.13 0.03 -0.17 -0.55 8.28 7.72 2dqgH1 THR 30 HA 0.19 0.13 0.32 -0.75 4.39 4.28 2dqgH1 THR 30 HB 0.11 0.07 0.14 -0.04 4.32 4.60 2dqgH1 THR 30 HG23 0.08 -0.01 0.04 -0.04 1.22 1.28 2dqgH1 SER 31 H 0.25 0.35 -0.99 -0.55 8.46 7.52 2dqgH1 SER 31 HA 0.10 0.19 0.90 -0.75 4.49 4.93 2dqgH1 SER 31 HB2 0.13 0.15 0.02 -0.04 3.95 4.21 2dqgH1 SER 31 HB3 0.05 -0.02 0.16 -0.04 3.93 4.09 2dqgH1 ASP 32 H 0.16 0.45 -0.09 -0.55 8.40 8.38 2dqgH1 ASP 32 HA -0.19 0.02 0.44 -0.75 4.63 4.15 2dqgH1 ASP 32 HB2 -0.22 0.13 -0.44 -0.04 2.71 2.14 2dqgH1 ASP 32 HB3 -1.19 0.04 -0.14 -0.04 2.70 1.37 2dqgH1 TYR 33 H -0.37 0.07 0.22 -0.55 8.29 7.66 2dqgH1 TYR 33 HA -0.19 0.29 0.86 -0.75 4.56 4.77 2dqgH1 TYR 33 HB2 -0.24 -0.14 0.13 -0.04 3.06 2.77 2dqgH1 TYR 33 HB3 -0.15 0.09 -0.03 -0.04 2.98 2.84 2dqgH1 TYR 33 HD2 -0.91 0.01 -0.27 -0.04 7.15 5.95 2dqgH1 TYR 33 HE2 -0.51 0.06 -0.03 -0.04 6.85 6.33 2dqgH1 TRP 34 H 0.12 0.54 0.31 -0.55 7.97 8.40 2dqgH1 TRP 34 HA -0.15 0.12 1.04 -0.75 4.62 4.87 2dqgH1 TRP 34 HB2 -0.83 -0.00 0.05 -0.04 3.23 2.40 2dqgH1 TRP 34 HB3 -1.72 0.04 -0.02 -0.04 3.23 1.48 2dqgH1 TRP 34 HD1 -0.18 0.05 -0.11 -0.04 7.22 6.93 2dqgH1 TRP 34 HE1 -0.03 0.58 0.09 -0.04 10.20 10.80 2dqgH1 TRP 34 HE3 -0.11 0.02 -0.23 -0.04 7.59 7.22 2dqgH1 TRP 34 HZ2 0.01 0.10 -0.20 -0.04 7.44 7.30 2dqgH1 TRP 34 HZ3 0.05 -0.03 -0.17 -0.04 7.13 6.94 2dqgH1 TRP 34 HH2 0.01 0.02 -0.18 -0.04 7.19 6.99 2dqgH1 SER 35 H 0.07 0.69 0.33 -0.55 8.46 9.01 2dqgH1 SER 35 HA 0.31 0.25 1.26 -0.75 4.49 5.56 2dqgH1 SER 35 HB2 -0.16 0.04 -0.13 -0.04 3.95 3.65 2dqgH1 SER 35 HB3 0.07 0.02 0.07 -0.04 3.93 4.05 2dqgH1 TRP 36 H 0.28 0.51 0.38 -0.55 7.97 8.58 2dqgH1 TRP 36 HA 0.11 0.29 1.03 -0.75 4.62 5.29 2dqgH1 TRP 36 HB2 0.19 -0.06 0.10 -0.04 3.23 3.42 2dqgH1 TRP 36 HB3 0.16 0.01 -0.03 -0.04 3.23 3.33 2dqgH1 TRP 36 HD1 0.31 -0.02 -0.21 -0.04 7.22 7.26 2dqgH1 TRP 36 HE1 0.29 0.21 -0.35 -0.04 10.20 10.31 2dqgH1 TRP 36 HE3 0.15 0.11 -0.18 -0.04 7.59 7.63 2dqgH1 TRP 36 HZ2 -0.27 0.02 -0.31 -0.04 7.44 6.85 2dqgH1 TRP 36 HZ3 0.02 -0.04 -0.32 -0.04 7.13 6.75 2dqgH1 TRP 36 HH2 -0.15 -0.01 -0.50 -0.04 7.19 6.49 2dqgH1 ILE 37 H 0.30 0.81 0.36 -0.55 8.25 9.18 2dqgH1 ILE 37 HA 0.04 0.10 1.08 -0.75 4.18 4.65 2dqgH1 ILE 37 HB 0.22 -0.01 -0.02 -0.04 1.89 2.04 2dqgH1 ILE 37 HG12 -0.28 0.03 -0.14 -0.04 1.49 1.06 2dqgH1 ILE 37 HG13 -0.68 -0.01 -0.07 -0.04 1.21 0.41 2dqgH1 ILE 37 HG23 0.17 0.02 -0.21 -0.04 0.93 0.86 2dqgH1 ILE 37 HD13 -0.64 -0.06 -0.44 -0.04 0.88 -0.29 2dqgH1 ARG 38 H -0.01 0.50 0.34 -0.55 8.46 8.73 2dqgH1 ARG 38 HA -0.02 0.35 1.18 -0.75 4.34 5.09 2dqgH1 ARG 38 HB2 -0.92 0.06 -0.16 -0.04 1.90 0.84 2dqgH1 ARG 38 HB3 -0.71 -0.06 -0.15 -0.04 1.80 0.84 2dqgH1 ARG 38 HG2 -0.24 -0.02 0.02 -0.04 1.67 1.39 2dqgH1 ARG 38 HG3 -0.80 -0.01 -0.18 -0.04 1.67 0.64 2dqgH1 ARG 38 HD2 -0.70 0.10 -0.21 -0.04 3.22 2.36 2dqgH1 ARG 38 HD3 -0.41 -0.02 -0.14 -0.04 3.22 2.60 2dqgH1 LYS 39 H -0.13 0.66 0.29 -0.55 8.42 8.68 2dqgH1 LYS 39 HA -0.06 0.24 0.94 -0.75 4.32 4.69 2dqgH1 LYS 39 HB2 0.22 -0.01 -0.08 -0.04 1.87 1.96 2dqgH1 LYS 39 HB3 0.13 -0.06 0.14 -0.04 1.79 1.96 2dqgH1 LYS 39 HG2 0.06 0.11 -0.24 -0.04 1.46 1.35 2dqgH1 LYS 39 HG3 0.05 -0.02 -0.22 -0.04 1.46 1.22 2dqgH1 LYS 39 HD2 0.05 -0.00 -0.10 -0.04 1.69 1.60 2dqgH1 LYS 39 HD3 0.11 0.01 -0.09 -0.04 1.68 1.66 2dqgH1 LYS 39 HE2 0.09 -0.06 -0.06 -0.04 2.99 2.93 2dqgH1 LYS 39 HE3 0.06 0.01 -0.19 -0.04 2.99 2.83 2dqgH1 PHE 40 H 0.03 0.74 0.29 -0.55 8.34 8.85 2dqgH1 PHE 40 HA -0.00 0.27 0.73 -0.75 4.62 4.86 2dqgH1 PHE 40 HB2 0.02 -0.09 0.16 -0.04 3.15 3.20 2dqgH1 PHE 40 HB3 0.01 0.01 0.12 -0.04 3.06 3.16 2dqgH1 PHE 40 HD2 0.01 0.13 -0.03 -0.04 7.28 7.35 2dqgH1 PHE 40 HE2 0.02 0.04 -0.07 -0.04 7.38 7.34 2dqgH1 PHE 40 HZ 0.02 -0.04 -0.09 -0.04 7.32 7.16 2dqgH1 PRO 41 HA 0.07 0.05 0.36 -0.51 4.44 4.42 2dqgH1 PRO 41 HB2 0.08 0.00 0.05 -0.04 2.28 2.37 2dqgH1 PRO 41 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 2dqgH1 PRO 41 HG2 0.10 0.06 0.09 -0.04 2.03 2.24 2dqgH1 PRO 41 HG3 0.08 0.00 0.07 -0.04 2.03 2.14 2dqgH1 PRO 41 HD2 0.26 0.10 0.26 -0.04 3.68 4.25 2dqgH1 PRO 41 HD3 0.19 0.36 0.38 -0.04 3.65 4.54 2dqgH1 GLY 42 H 0.13 0.03 -0.59 -0.55 8.43 7.45 2dqgH1 GLY 42 HA2 0.05 0.17 0.61 -0.51 4.01 4.32 2dqgH1 GLY 42 HA3 0.05 -0.02 0.29 -0.51 4.01 3.82 2dqgH1 ASN 43 H 0.08 0.48 -0.20 -0.55 8.53 8.34 2dqgH1 ASN 43 HA 0.04 0.01 0.23 -0.75 4.76 4.29 2dqgH1 ASN 43 HB2 0.03 0.05 -0.47 -0.04 2.88 2.45 2dqgH1 ASN 43 HB3 0.03 0.00 0.33 -0.04 2.79 3.11 2dqgH1 ASN 43 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 2dqgH1 ASN 43 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 2dqgH1 ARG 44 H 0.13 0.17 -0.06 -0.55 8.46 8.15 2dqgH1 ARG 44 HA 0.09 0.17 0.86 -0.75 4.34 4.71 2dqgH1 ARG 44 HB2 0.10 0.06 -0.11 -0.04 1.90 1.91 2dqgH1 ARG 44 HB3 0.24 -0.11 0.08 -0.04 1.80 1.96 2dqgH1 ARG 44 HG2 0.28 0.01 -0.27 -0.04 1.67 1.65 2dqgH1 ARG 44 HG3 0.12 0.05 -0.01 -0.04 1.67 1.78 2dqgH1 ARG 44 HD2 0.05 0.01 -0.04 -0.04 3.22 3.19 2dqgH1 ARG 44 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 2dqgH1 LEU 45 H 0.08 0.18 0.16 -0.55 8.37 8.24 2dqgH1 LEU 45 HA 0.04 0.28 0.90 -0.75 4.35 4.82 2dqgH1 LEU 45 HB2 0.06 -0.02 0.07 -0.04 1.64 1.72 2dqgH1 LEU 45 HB3 0.07 -0.01 -0.05 -0.04 1.64 1.61 2dqgH1 LEU 45 HG 0.01 0.00 -0.15 -0.04 1.64 1.46 2dqgH1 LEU 45 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.77 2dqgH1 LEU 45 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 2dqgH1 GLU 46 H 0.04 0.58 0.30 -0.55 8.60 8.97 2dqgH1 GLU 46 HA 0.18 0.12 0.83 -0.75 4.29 4.66 2dqgH1 GLU 46 HB2 0.36 0.05 -0.16 -0.04 2.09 2.30 2dqgH1 GLU 46 HB3 0.08 0.00 0.05 -0.04 1.99 2.08 2dqgH1 GLU 46 HG2 0.20 0.01 -0.51 -0.04 2.34 1.99 2dqgH1 GLU 46 HG3 0.21 -0.01 -0.04 -0.04 2.34 2.47 2dqgH1 TYR 47 H 0.28 0.18 0.10 -0.55 8.29 8.29 2dqgH1 TYR 47 HA 0.16 0.08 0.70 -0.75 4.56 4.75 2dqgH1 TYR 47 HB2 0.10 0.00 0.10 -0.04 3.06 3.22 2dqgH1 TYR 47 HB3 0.14 -0.01 0.10 -0.04 2.98 3.17 2dqgH1 TYR 47 HD2 0.14 -0.02 -0.16 -0.04 7.15 7.07 2dqgH1 TYR 47 HE2 0.11 0.02 -0.17 -0.04 6.85 6.76 2dqgH1 MET 48 H 0.16 0.48 0.43 -0.55 8.47 9.00 2dqgH1 MET 48 HA 0.25 0.03 0.58 -0.75 4.52 4.62 2dqgH1 MET 48 HB2 0.32 0.10 0.12 -0.04 2.15 2.64 2dqgH1 MET 48 HB3 0.22 -0.05 0.00 -0.04 2.03 2.16 2dqgH1 MET 48 HG2 0.13 -0.01 -0.08 -0.04 2.63 2.63 2dqgH1 MET 48 HG3 0.12 0.04 -0.00 -0.04 2.56 2.68 2dqgH1 MET 48 HE3 0.14 0.00 -0.11 -0.04 2.10 2.09 2dqgH1 GLY 49 H 0.44 0.31 0.28 -0.55 8.43 8.91 2dqgH1 GLY 49 HA2 0.49 0.04 0.32 -0.51 4.01 4.36 2dqgH1 GLY 49 HA3 0.46 0.16 0.76 -0.51 4.01 4.88 2dqgH1 TYR 50 H 0.09 0.45 0.39 -0.55 8.29 8.67 2dqgH1 TYR 50 HA 0.32 0.26 0.88 -0.75 4.56 5.27 2dqgH1 TYR 50 HB2 0.31 0.03 -0.11 -0.04 3.06 3.24 2dqgH1 TYR 50 HB3 0.47 -0.02 -0.23 -0.04 2.98 3.17 2dqgH1 TYR 50 HD2 0.21 -0.02 -0.32 -0.04 7.15 6.98 2dqgH1 TYR 50 HE2 -0.06 -0.01 -0.12 -0.04 6.85 6.62 2dqgH1 VAL 51 H 0.30 0.56 0.35 -0.55 8.24 8.89 2dqgH1 VAL 51 HA -0.03 0.26 1.04 -0.75 4.13 4.64 2dqgH1 VAL 51 HB 0.15 0.03 -0.06 -0.04 2.12 2.19 2dqgH1 VAL 51 HG13 0.17 -0.00 0.03 -0.04 0.97 1.12 2dqgH1 VAL 51 HG23 0.03 0.06 -0.16 -0.04 0.95 0.84 2dqgH1 SER 52 H -0.11 0.58 0.18 -0.55 8.46 8.57 2dqgH1 SER 52 HA -0.55 0.11 0.75 -0.75 4.49 4.04 2dqgH1 SER 52 HB2 -0.76 -0.09 0.13 -0.04 3.95 3.19 2dqgH1 SER 52 HB3 -0.66 0.05 0.02 -0.04 3.93 3.30 2dqgH1 PHE 53 H -0.05 0.13 0.09 -0.55 8.34 7.96 2dqgH1 PHE 53 HA 0.01 0.17 0.33 -0.75 4.62 4.37 2dqgH1 PHE 53 HB2 0.04 0.15 0.08 -0.04 3.15 3.39 2dqgH1 PHE 53 HB3 0.12 -0.03 0.06 -0.04 3.06 3.16 2dqgH1 PHE 53 HD2 -0.08 -0.04 0.00 -0.04 7.28 7.12 2dqgH1 PHE 53 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.30 2dqgH1 PHE 53 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 2dqgH1 SER 54 H -0.52 -0.00 -0.30 -0.55 8.46 7.09 2dqgH1 SER 54 HA -0.68 0.18 0.58 -0.75 4.49 3.82 2dqgH1 SER 54 HB2 -0.40 0.06 0.13 -0.04 3.95 3.71 2dqgH1 SER 54 HB3 -0.86 -0.01 0.06 -0.04 3.93 3.09 2dqgH1 GLY 55 H -0.17 0.64 -0.38 -0.55 8.43 7.97 2dqgH1 GLY 55 HA2 -0.05 0.04 0.27 -0.51 4.01 3.76 2dqgH1 GLY 55 HA3 -0.09 0.12 0.60 -0.51 4.01 4.12 2dqgH1 SER 56 H -0.18 -0.10 -0.40 -0.55 8.46 7.24 2dqgH1 SER 56 HA -0.18 0.11 0.47 -0.75 4.49 4.14 2dqgH1 SER 56 HB2 -0.27 0.08 0.07 -0.04 3.95 3.79 2dqgH1 SER 56 HB3 -0.16 0.03 0.04 -0.04 3.93 3.80 2dqgH1 THR 57 H -0.37 0.17 0.25 -0.55 8.28 7.79 2dqgH1 THR 57 HA -0.33 0.26 1.22 -0.75 4.39 4.78 2dqgH1 THR 57 HB -0.89 -0.02 0.02 -0.04 4.32 3.39 2dqgH1 THR 57 HG23 -0.03 0.04 -0.05 -0.04 1.22 1.14 2dqgH1 TYR 58 H -0.46 0.54 0.30 -0.55 8.29 8.13 2dqgH1 TYR 58 HA -0.31 0.12 0.83 -0.75 4.56 4.46 2dqgH1 TYR 58 HB2 -0.92 -0.05 0.13 -0.04 3.06 2.18 2dqgH1 TYR 58 HB3 -0.19 0.03 -0.00 -0.04 2.98 2.78 2dqgH1 TYR 58 HD2 -0.38 -0.00 -0.11 -0.04 7.15 6.62 2dqgH1 TYR 58 HE2 -0.06 -0.03 -0.07 -0.04 6.85 6.65 2dqgH1 TYR 59 H -0.01 0.20 0.15 -0.55 8.29 8.08 2dqgH1 TYR 59 HA 0.15 0.29 1.12 -0.75 4.56 5.37 2dqgH1 TYR 59 HB2 0.05 -0.02 -0.01 -0.04 3.06 3.04 2dqgH1 TYR 59 HB3 0.08 0.02 0.00 -0.04 2.98 3.05 2dqgH1 TYR 59 HD2 0.07 0.05 -0.09 -0.04 7.15 7.14 2dqgH1 TYR 59 HE2 0.06 0.01 -0.11 -0.04 6.85 6.77 2dqgH1 ASN 60 H 0.29 0.65 0.33 -0.55 8.53 9.25 2dqgH1 ASN 60 HA 0.18 0.12 0.54 -0.75 4.76 4.84 2dqgH1 ASN 60 HB2 0.24 0.34 0.26 -0.04 2.88 3.68 2dqgH1 ASN 60 HB3 0.19 -0.12 0.25 -0.04 2.79 3.07 2dqgH1 ASN 60 HD21 0.15 -0.06 0.05 -0.04 7.03 7.13 2dqgH1 ASN 60 HD22 0.22 0.47 0.12 -0.04 7.74 8.50 2dqgH1 PRO 61 HA 0.09 0.04 0.38 -0.51 4.44 4.44 2dqgH1 PRO 61 HB2 0.07 0.02 0.07 -0.04 2.28 2.40 2dqgH1 PRO 61 HB3 0.07 0.04 0.11 -0.04 2.02 2.20 2dqgH1 PRO 61 HG2 0.08 0.04 0.12 -0.04 2.03 2.22 2dqgH1 PRO 61 HG3 0.09 0.07 0.14 -0.04 2.03 2.29 2dqgH1 PRO 61 HD2 0.11 0.06 0.25 -0.04 3.68 4.06 2dqgH1 PRO 61 HD3 0.13 0.31 0.38 -0.04 3.65 4.42 2dqgH1 SER 62 H 0.10 0.10 -0.39 -0.55 8.46 7.72 2dqgH1 SER 62 HA 0.06 0.07 0.33 -0.75 4.49 4.20 2dqgH1 SER 62 HB2 0.08 0.03 0.05 -0.04 3.95 4.07 2dqgH1 SER 62 HB3 0.09 -0.02 0.07 -0.04 3.93 4.03 2dqgH1 LEU 63 H 0.10 0.67 -0.33 -0.55 8.37 8.27 2dqgH1 LEU 63 HA 0.07 0.14 0.49 -0.75 4.35 4.30 2dqgH1 LEU 63 HB2 0.06 0.04 0.07 -0.04 1.64 1.77 2dqgH1 LEU 63 HB3 0.03 -0.09 0.13 -0.04 1.64 1.66 2dqgH1 LEU 63 HG 0.14 0.01 0.06 -0.04 1.64 1.80 2dqgH1 LEU 63 HD13 0.11 -0.02 0.06 -0.04 0.93 1.04 2dqgH1 LEU 63 HD23 0.13 0.01 -0.11 -0.04 0.89 0.88 2dqgH1 LYS 64 H 0.05 0.65 -0.39 -0.55 8.42 8.18 2dqgH1 LYS 64 HA 0.04 0.05 0.31 -0.75 4.32 3.97 2dqgH1 LYS 64 HB2 0.02 0.09 -0.10 -0.04 1.87 1.83 2dqgH1 LYS 64 HB3 0.02 -0.04 0.15 -0.04 1.79 1.88 2dqgH1 LYS 64 HG2 0.03 0.18 -0.20 -0.04 1.46 1.44 2dqgH1 LYS 64 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.35 2dqgH1 LYS 64 HD2 0.02 -0.06 0.02 -0.04 1.69 1.64 2dqgH1 LYS 64 HD3 0.03 0.13 0.07 -0.04 1.68 1.87 2dqgH1 LYS 64 HE2 0.03 0.06 0.03 -0.04 2.99 3.07 2dqgH1 LYS 64 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 2dqgH1 SER 65 H 0.03 0.03 -0.36 -0.55 8.46 7.62 2dqgH1 SER 65 HA -0.02 -0.04 0.26 -0.75 4.49 3.93 2dqgH1 SER 65 HB2 0.01 0.15 -0.35 -0.04 3.95 3.72 2dqgH1 SER 65 HB3 -0.00 0.01 0.24 -0.04 3.93 4.14 2dqgH1 ARG 66 H -0.03 0.48 -0.16 -0.55 8.46 8.19 2dqgH1 ARG 66 HA -0.05 0.14 0.70 -0.75 4.34 4.38 2dqgH1 ARG 66 HB2 -0.02 -0.00 0.05 -0.04 1.90 1.89 2dqgH1 ARG 66 HB3 -0.03 -0.06 0.14 -0.04 1.80 1.81 2dqgH1 ARG 66 HG2 -0.01 -0.06 -0.09 -0.04 1.67 1.47 2dqgH1 ARG 66 HG3 -0.00 0.17 -0.09 -0.04 1.67 1.71 2dqgH1 ARG 66 HD2 -0.00 0.30 -0.05 -0.04 3.22 3.43 2dqgH1 ARG 66 HD3 0.00 -0.08 -0.05 -0.04 3.22 3.06 2dqgH1 ILE 67 H -0.17 -0.06 -0.15 -0.55 8.25 7.33 2dqgH1 ILE 67 HA -0.17 0.41 0.97 -0.75 4.18 4.64 2dqgH1 ILE 67 HB -0.11 -0.01 0.03 -0.04 1.89 1.77 2dqgH1 ILE 67 HG12 -0.35 -0.03 -0.30 -0.04 1.49 0.76 2dqgH1 ILE 67 HG13 -0.14 0.09 0.04 -0.04 1.21 1.16 2dqgH1 ILE 67 HG23 -0.52 -0.03 -0.06 -0.04 0.93 0.28 2dqgH1 ILE 67 HD13 0.13 -0.01 -0.14 -0.04 0.88 0.82 2dqgH1 SER 68 H -0.18 0.48 0.32 -0.55 8.46 8.53 2dqgH1 SER 68 HA -0.16 0.08 0.59 -0.75 4.49 4.25 2dqgH1 SER 68 HB2 -0.07 0.12 -0.19 -0.04 3.95 3.76 2dqgH1 SER 68 HB3 -0.05 -0.05 0.01 -0.04 3.93 3.81 2dqgH1 ILE 69 H 0.36 0.25 0.06 -0.55 8.25 8.37 2dqgH1 ILE 69 HA 0.32 0.38 1.01 -0.75 4.18 5.13 2dqgH1 ILE 69 HB 0.44 -0.05 0.03 -0.04 1.89 2.27 2dqgH1 ILE 69 HG12 0.48 0.10 -0.09 -0.04 1.49 1.95 2dqgH1 ILE 69 HG13 0.43 -0.14 -0.44 -0.04 1.21 1.02 2dqgH1 ILE 69 HG23 0.59 0.04 -0.14 -0.04 0.93 1.38 2dqgH1 ILE 69 HD13 0.59 0.00 -0.30 -0.04 0.88 1.14 2dqgH1 THR 70 H 0.34 0.22 0.12 -0.55 8.28 8.41 2dqgH1 THR 70 HA 0.19 0.26 0.98 -0.75 4.39 5.06 2dqgH1 THR 70 HB 0.18 0.04 0.10 -0.04 4.32 4.59 2dqgH1 THR 70 HG23 0.12 0.00 -0.20 -0.04 1.22 1.10 2dqgH1 ARG 71 H 0.15 0.23 0.21 -0.55 8.46 8.51 2dqgH1 ARG 71 HA 0.09 0.20 1.06 -0.75 4.34 4.94 2dqgH1 ARG 71 HB2 0.08 0.00 0.03 -0.04 1.90 1.97 2dqgH1 ARG 71 HB3 0.05 -0.05 -0.05 -0.04 1.80 1.71 2dqgH1 ARG 71 HG2 0.05 0.02 -0.13 -0.04 1.67 1.57 2dqgH1 ARG 71 HG3 0.13 -0.04 -0.35 -0.04 1.67 1.38 2dqgH1 ARG 71 HD2 0.12 -0.04 -0.15 -0.04 3.22 3.11 2dqgH1 ARG 71 HD3 0.15 0.08 -0.15 -0.04 3.22 3.26 2dqgH1 ASP 72 H 0.01 0.64 0.20 -0.55 8.40 8.70 2dqgH1 ASP 72 HA 0.11 0.14 0.84 -0.75 4.63 4.96 2dqgH1 ASP 72 HB2 0.42 0.06 -0.11 -0.04 2.71 3.04 2dqgH1 ASP 72 HB3 0.15 0.06 0.16 -0.04 2.70 3.03 2dqgH1 THR 73 H 0.05 0.24 0.04 -0.55 8.28 8.06 2dqgH1 THR 73 HA 0.02 0.02 0.44 -0.75 4.39 4.11 2dqgH1 THR 73 HB 0.03 -0.01 0.17 -0.04 4.32 4.47 2dqgH1 THR 73 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 2dqgH1 SER 74 H 0.03 0.10 -0.02 -0.55 8.46 8.02 2dqgH1 SER 74 HA 0.02 0.08 0.38 -0.75 4.49 4.21 2dqgH1 SER 74 HB2 0.02 0.07 0.02 -0.04 3.95 4.02 2dqgH1 SER 74 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 2dqgH1 LYS 75 H 0.03 0.03 -0.36 -0.55 8.42 7.56 2dqgH1 LYS 75 HA 0.01 0.15 0.58 -0.75 4.32 4.31 2dqgH1 LYS 75 HB2 0.06 0.02 -0.00 -0.04 1.87 1.91 2dqgH1 LYS 75 HB3 0.04 0.03 0.06 -0.04 1.79 1.88 2dqgH1 LYS 75 HG2 0.04 0.04 -0.07 -0.04 1.46 1.43 2dqgH1 LYS 75 HG3 0.06 -0.12 -0.05 -0.04 1.46 1.30 2dqgH1 LYS 75 HD2 0.15 -0.01 -0.05 -0.04 1.69 1.75 2dqgH1 LYS 75 HD3 0.08 0.03 -0.04 -0.04 1.68 1.71 2dqgH1 LYS 75 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2dqgH1 LYS 75 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 2dqgH1 ASN 76 H -0.01 0.32 -0.31 -0.55 8.53 7.99 2dqgH1 ASN 76 HA -0.06 -0.16 0.44 -0.75 4.76 4.23 2dqgH1 ASN 76 HB2 -0.02 0.03 -0.01 -0.04 2.88 2.83 2dqgH1 ASN 76 HB3 -0.05 0.18 0.20 -0.04 2.79 3.07 2dqgH1 ASN 76 HD21 -0.06 0.10 -0.00 -0.04 7.03 7.02 2dqgH1 ASN 76 HD22 -0.07 0.48 0.30 -0.04 7.74 8.41 2dqgH1 GLN 77 H -0.11 0.35 0.09 -0.55 8.47 8.24 2dqgH1 GLN 77 HA -0.26 0.11 0.74 -0.75 4.36 4.20 2dqgH1 GLN 77 HB2 -0.28 0.12 0.04 -0.04 2.15 1.99 2dqgH1 GLN 77 HB3 -0.14 0.14 -0.10 -0.04 2.02 1.87 2dqgH1 GLN 77 HG2 -0.05 -0.12 -0.22 -0.04 2.40 1.97 2dqgH1 GLN 77 HG3 -0.35 -0.06 -0.24 -0.04 2.39 1.71 2dqgH1 GLN 77 HE21 0.14 0.00 -0.08 -0.04 6.97 7.00 2dqgH1 GLN 77 HE22 0.35 -0.07 -0.10 -0.04 7.69 7.83 2dqgH1 TYR 78 H -0.43 0.43 0.33 -0.55 8.29 8.08 2dqgH1 TYR 78 HA -0.47 0.11 1.06 -0.75 4.56 4.51 2dqgH1 TYR 78 HB2 0.01 0.20 0.19 -0.04 3.06 3.42 2dqgH1 TYR 78 HB3 -0.24 -0.10 -0.02 -0.04 2.98 2.58 2dqgH1 TYR 78 HD2 -0.25 0.03 -0.10 -0.04 7.15 6.79 2dqgH1 TYR 78 HE2 -0.86 0.06 -0.21 -0.04 6.85 5.80 2dqgH1 TYR 79 H 0.33 0.57 0.35 -0.55 8.29 8.98 2dqgH1 TYR 79 HA 0.34 0.24 1.16 -0.75 4.56 5.55 2dqgH1 TYR 79 HB2 0.09 -0.10 -0.08 -0.04 3.06 2.93 2dqgH1 TYR 79 HB3 0.02 0.13 0.13 -0.04 2.98 3.22 2dqgH1 TYR 79 HD2 0.06 0.02 -0.17 -0.04 7.15 7.02 2dqgH1 TYR 79 HE2 0.02 -0.02 -0.23 -0.04 6.85 6.59 2dqgH1 LEU 80 H -0.06 0.54 0.35 -0.55 8.37 8.66 2dqgH1 LEU 80 HA -0.24 0.28 1.00 -0.75 4.35 4.63 2dqgH1 LEU 80 HB2 -2.83 0.00 -0.10 -0.04 1.64 -1.32 2dqgH1 LEU 80 HB3 -1.50 -0.06 0.07 -0.04 1.64 0.11 2dqgH1 LEU 80 HG -0.47 0.06 -0.47 -0.04 1.64 0.71 2dqgH1 LEU 80 HD13 -0.33 0.01 -0.07 -0.04 0.93 0.50 2dqgH1 LEU 80 HD23 -0.57 -0.01 -0.17 -0.04 0.89 0.10 2dqgH1 ASP 81 H -0.13 0.65 0.35 -0.55 8.40 8.73 2dqgH1 ASP 81 HA -0.15 0.29 1.00 -0.75 4.63 5.01 2dqgH1 ASP 81 HB2 -0.07 -0.05 0.09 -0.04 2.71 2.65 2dqgH1 ASP 81 HB3 -0.08 0.02 -0.07 -0.04 2.70 2.53 2dqgH1 LEU 82 H -0.14 0.72 0.22 -0.55 8.37 8.63 2dqgH1 LEU 82 HA -0.09 0.23 0.85 -0.75 4.35 4.58 2dqgH1 LEU 82 HB2 -0.11 -0.05 -0.15 -0.04 1.64 1.30 2dqgH1 LEU 82 HB3 -0.10 -0.07 0.13 -0.04 1.64 1.56 2dqgH1 LEU 82 HG -0.01 0.09 -0.20 -0.04 1.64 1.48 2dqgH1 LEU 82 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.76 2dqgH1 LEU 82 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 2dqgH1 ASN 83 H -0.06 0.68 0.19 -0.55 8.53 8.79 2dqgH1 ASN 83 HA -0.05 0.03 0.64 -0.75 4.76 4.62 2dqgH1 ASN 83 HB2 -0.04 0.05 0.10 -0.04 2.88 2.95 2dqgH1 ASN 83 HB3 -0.03 -0.04 0.05 -0.04 2.79 2.73 2dqgH1 ASN 83 HD21 -0.05 -0.06 -0.09 -0.04 7.03 6.79 2dqgH1 ASN 83 HD22 -0.05 0.06 0.00 -0.04 7.74 7.72 2dqgH1 SER 84 H -0.03 0.11 -0.02 -0.55 8.46 7.98 2dqgH1 SER 84 HA -0.01 0.15 0.24 -0.75 4.49 4.11 2dqgH1 SER 84 HB2 -0.01 0.07 -0.08 -0.04 3.95 3.89 2dqgH1 SER 84 HB3 -0.01 -0.05 0.16 -0.04 3.93 4.00 2dqgH1 VAL 85 H -0.02 0.47 -0.15 -0.55 8.24 8.00 2dqgH1 VAL 85 HA 0.02 0.13 0.35 -0.75 4.13 3.87 2dqgH1 VAL 85 HB 0.02 -0.01 -0.05 -0.04 2.12 2.04 2dqgH1 VAL 85 HG13 -0.02 0.04 -0.10 -0.04 0.97 0.85 2dqgH1 VAL 85 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.67 2dqgH1 THR 86 H 0.04 0.19 0.20 -0.55 8.28 8.15 2dqgH1 THR 86 HA 0.01 0.17 0.78 -0.75 4.39 4.60 2dqgH1 THR 86 HB 0.01 -0.04 0.18 -0.04 4.32 4.44 2dqgH1 THR 86 HG23 0.01 0.08 -0.09 -0.04 1.22 1.17 2dqgH1 THR 87 H 0.02 0.21 0.14 -0.55 8.28 8.10 2dqgH1 THR 87 HA 0.04 0.17 0.42 -0.75 4.39 4.27 2dqgH1 THR 87 HB 0.03 0.06 0.16 -0.04 4.32 4.52 2dqgH1 THR 87 HG23 0.02 0.07 0.09 -0.04 1.22 1.36 2dqgH1 GLU 88 H 0.03 -0.03 -0.53 -0.55 8.60 7.53 2dqgH1 GLU 88 HA 0.02 0.11 0.43 -0.75 4.29 4.10 2dqgH1 GLU 88 HB2 0.01 -0.08 0.04 -0.04 2.09 2.02 2dqgH1 GLU 88 HB3 0.01 0.08 -0.08 -0.04 1.99 1.96 2dqgH1 GLU 88 HG2 -0.04 0.03 0.01 -0.04 2.34 2.30 2dqgH1 GLU 88 HG3 -0.09 0.04 0.07 -0.04 2.34 2.32 2dqgH1 ASP 89 H 0.10 0.55 -0.32 -0.55 8.40 8.18 2dqgH1 ASP 89 HA 0.30 0.17 0.65 -0.75 4.63 5.00 2dqgH1 ASP 89 HB2 0.10 0.05 0.04 -0.04 2.71 2.86 2dqgH1 ASP 89 HB3 0.18 0.00 0.06 -0.04 2.70 2.91 2dqgH1 THR 90 H 0.14 0.32 -0.32 -0.55 8.28 7.87 2dqgH1 THR 90 HA 0.14 0.20 0.66 -0.75 4.39 4.63 2dqgH1 THR 90 HB 0.11 0.11 0.27 -0.04 4.32 4.77 2dqgH1 THR 90 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 2dqgH1 ALA 91 H 0.18 0.54 0.44 -0.55 8.40 9.01 2dqgH1 ALA 91 HA 0.01 0.01 0.48 -0.75 4.34 4.09 2dqgH1 ALA 91 HB3 -0.37 0.08 -0.24 -0.04 1.41 0.84 2dqgH1 THR 92 H -0.13 0.62 0.29 -0.55 8.28 8.51 2dqgH1 THR 92 HA -0.03 0.16 0.69 -0.75 4.39 4.45 2dqgH1 THR 92 HB -0.04 -0.03 0.16 -0.04 4.32 4.37 2dqgH1 THR 92 HG23 -0.46 -0.01 -0.27 -0.04 1.22 0.44 2dqgH1 TYR 93 H 0.16 0.73 0.31 -0.55 8.29 8.94 2dqgH1 TYR 93 HA 0.02 0.16 0.92 -0.75 4.56 4.91 2dqgH1 TYR 93 HB2 -0.01 0.05 0.10 -0.04 3.06 3.17 2dqgH1 TYR 93 HB3 0.13 -0.03 -0.07 -0.04 2.98 2.97 2dqgH1 TYR 93 HD2 -0.08 0.05 -0.05 -0.04 7.15 7.04 2dqgH1 TYR 93 HE2 -0.07 0.03 -0.03 -0.04 6.85 6.74 2dqgH1 TYR 94 H 0.42 0.76 0.42 -0.55 8.29 9.34 2dqgH1 TYR 94 HA 0.26 0.03 0.99 -0.75 4.56 5.08 2dqgH1 TYR 94 HB2 0.39 -0.02 0.02 -0.04 3.06 3.40 2dqgH1 TYR 94 HB3 0.48 0.02 -0.03 -0.04 2.98 3.41 2dqgH1 TYR 94 HD2 0.19 0.13 -0.22 -0.04 7.15 7.21 2dqgH1 TYR 94 HE2 0.01 0.05 -0.13 -0.04 6.85 6.74 2dqgH1 CYS 95 H 0.11 0.07 0.20 -0.55 8.50 8.33 2dqgH1 CYS 95 HA -0.49 0.36 1.06 -0.75 4.58 4.75 2dqgH1 CYS 95 HB2 -0.79 0.09 0.06 -0.04 2.97 2.29 2dqgH1 CYS 95 HB3 -1.80 0.02 -0.03 -0.04 2.97 1.11 2dqgH1 ALA 96 H -0.19 0.55 0.22 -0.55 8.40 8.44 2dqgH1 ALA 96 HA -0.14 0.19 0.63 -0.75 4.34 4.27 2dqgH1 ALA 96 HB3 -1.31 0.00 -0.11 -0.04 1.41 -0.05 2dqgH1 ASN 97 H -0.06 0.38 0.24 -0.55 8.53 8.54 2dqgH1 ASN 97 HA -0.25 0.20 0.66 -0.75 4.76 4.61 2dqgH1 ASN 97 HB2 -0.46 0.02 0.19 -0.04 2.88 2.59 2dqgH1 ASN 97 HB3 -0.07 0.09 0.12 -0.04 2.79 2.89 2dqgH1 ASN 97 HD21 -0.50 -0.13 0.02 -0.04 7.03 6.38 2dqgH1 ASN 97 HD22 -0.20 0.16 0.03 -0.04 7.74 7.69 2dqgH1 TRP 98 H -0.14 0.51 0.18 -0.55 7.97 7.98 2dqgH1 TRP 98 HA -0.17 0.12 0.26 -0.75 4.62 4.07 2dqgH1 TRP 98 HB2 -0.17 -0.04 -0.05 -0.04 3.23 2.92 2dqgH1 TRP 98 HB3 -0.37 -0.07 0.09 -0.04 3.23 2.84 2dqgH1 TRP 98 HD1 -0.98 -0.00 -0.14 -0.04 7.22 6.06 2dqgH1 TRP 98 HE1 -0.85 0.01 -0.09 -0.04 10.20 9.24 2dqgH1 TRP 98 HE3 -0.37 -0.05 -0.21 -0.04 7.59 6.92 2dqgH1 TRP 98 HZ2 -0.18 0.01 -0.06 -0.04 7.44 7.17 2dqgH1 TRP 98 HZ3 -0.24 0.01 -0.06 -0.04 7.13 6.80 2dqgH1 TRP 98 HH2 -0.15 0.02 -0.05 -0.04 7.19 6.96 2dqgH1 ASP 99 H -0.07 0.03 -0.13 -0.55 8.40 7.68 2dqgH1 ASP 99 HA -0.24 0.11 0.36 -0.75 4.63 4.11 2dqgH1 ASP 99 HB2 -0.21 -0.12 0.04 -0.04 2.71 2.38 2dqgH1 ASP 99 HB3 -0.16 0.07 0.01 -0.04 2.70 2.58 2dqgH1 GLY 100 H -0.25 0.15 -0.57 -0.55 8.43 7.22 2dqgH1 GLY 100 HA2 -0.25 0.10 0.15 -0.51 4.01 3.50 2dqgH1 GLY 100 HA3 -0.03 0.18 0.52 -0.51 4.01 4.17 2dqgH1 ASP 101 H -0.27 -0.05 -0.24 -0.55 8.40 7.29 2dqgH1 ASP 101 HA -0.02 0.22 0.57 -0.75 4.63 4.64 2dqgH1 ASP 101 HB2 -0.96 0.00 -0.11 -0.04 2.71 1.61 2dqgH1 ASP 101 HB3 -0.24 0.05 0.05 -0.04 2.70 2.52 2dqgH1 TYR 102 H -0.18 -0.07 -0.08 -0.55 8.29 7.40 2dqgH1 TYR 102 HA 0.17 0.31 1.04 -0.75 4.56 5.32 2dqgH1 TYR 102 HB2 0.10 -0.19 0.08 -0.04 3.06 3.01 2dqgH1 TYR 102 HB3 0.14 0.10 -0.09 -0.04 2.98 3.09 2dqgH1 TYR 102 HD2 0.06 0.06 -0.07 -0.04 7.15 7.16 2dqgH1 TYR 102 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 2dqgH1 TRP 103 H 0.44 0.31 0.17 -0.55 7.97 8.34 2dqgH1 TRP 103 HA 0.10 0.18 1.09 -0.75 4.62 5.24 2dqgH1 TRP 103 HB2 0.04 0.01 0.03 -0.04 3.23 3.28 2dqgH1 TRP 103 HB3 0.06 0.11 0.04 -0.04 3.23 3.40 2dqgH1 TRP 103 HD1 -0.01 -0.02 -0.54 -0.04 7.22 6.60 2dqgH1 TRP 103 HE1 -0.08 0.28 -0.03 -0.04 10.20 10.33 2dqgH1 TRP 103 HE3 -0.05 0.01 -0.13 -0.04 7.59 7.37 2dqgH1 TRP 103 HZ2 -0.10 0.01 -0.09 -0.04 7.44 7.22 2dqgH1 TRP 103 HZ3 -0.28 -0.03 -0.17 -0.04 7.13 6.61 2dqgH1 TRP 103 HH2 -0.16 -0.04 -0.14 -0.04 7.19 6.81 2dqgH1 GLY 104 H 0.29 0.45 0.28 -0.55 8.43 8.91 2dqgH1 GLY 104 HA2 0.14 0.36 0.57 -0.51 4.01 4.57 2dqgH1 GLY 104 HA3 0.14 -0.18 0.33 -0.51 4.01 3.78 2dqgH1 GLN 105 H 0.12 0.05 0.25 -0.55 8.47 8.35 2dqgH1 GLN 105 HA 0.16 0.15 0.58 -0.75 4.36 4.50 2dqgH1 GLN 105 HB2 0.07 0.15 0.09 -0.04 2.15 2.41 2dqgH1 GLN 105 HB3 0.07 0.00 0.17 -0.04 2.02 2.23 2dqgH1 GLN 105 HG2 0.06 0.05 0.16 -0.04 2.40 2.62 2dqgH1 GLN 105 HG3 0.08 -0.22 0.34 -0.04 2.39 2.55 2dqgH1 GLN 105 HE21 0.03 0.01 0.07 -0.04 6.97 7.03 2dqgH1 GLN 105 HE22 0.03 -0.01 0.08 -0.04 7.69 7.75 2dqgH1 GLY 106 H 0.14 -0.18 -0.11 -0.55 8.43 7.73 2dqgH1 GLY 106 HA2 -0.25 0.29 0.47 -0.51 4.01 4.00 2dqgH1 GLY 106 HA3 -0.35 0.12 0.54 -0.51 4.01 3.81 2dqgH1 THR 107 H -0.14 0.52 0.26 -0.55 8.28 8.37 2dqgH1 THR 107 HA -0.02 0.14 0.80 -0.75 4.39 4.55 2dqgH1 THR 107 HB 0.02 0.01 -0.18 -0.04 4.32 4.13 2dqgH1 THR 107 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.14 2dqgH1 LEU 108 H -0.00 0.14 0.13 -0.55 8.37 8.09 2dqgH1 LEU 108 HA 0.04 0.10 0.62 -0.75 4.35 4.36 2dqgH1 LEU 108 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 2dqgH1 LEU 108 HB3 0.01 -0.02 0.13 -0.04 1.64 1.72 2dqgH1 LEU 108 HG 0.04 0.05 -0.37 -0.04 1.64 1.31 2dqgH1 LEU 108 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 2dqgH1 LEU 108 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2dqgH1 VAL 109 H 0.14 0.65 0.38 -0.55 8.24 8.86 2dqgH1 VAL 109 HA -0.01 0.25 1.01 -0.75 4.13 4.64 2dqgH1 VAL 109 HB 0.02 -0.01 0.17 -0.04 2.12 2.25 2dqgH1 VAL 109 HG13 -0.12 -0.03 -0.31 -0.04 0.97 0.48 2dqgH1 VAL 109 HG23 -0.18 0.06 -0.17 -0.04 0.95 0.61 2dqgH1 THR 110 H 0.01 0.93 0.32 -0.55 8.28 8.99 2dqgH1 THR 110 HA 0.05 0.08 0.99 -0.75 4.39 4.75 2dqgH1 THR 110 HB 0.02 0.03 0.16 -0.04 4.32 4.48 2dqgH1 THR 110 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.98 2dqgH1 VAL 111 H 0.05 0.16 0.14 -0.55 8.24 8.04 2dqgH1 VAL 111 HA 0.01 0.29 0.70 -0.75 4.13 4.37 2dqgH1 VAL 111 HB 0.04 -0.10 -0.06 -0.04 2.12 1.96 2dqgH1 VAL 111 HG13 0.01 -0.02 -0.60 -0.04 0.97 0.32 2dqgH1 VAL 111 HG23 0.04 0.03 -0.31 -0.04 0.95 0.67 2dqgH1 SER 112 H 0.00 0.82 0.31 -0.55 8.46 9.04 2dqgH1 SER 112 HA 0.01 0.05 0.68 -0.75 4.49 4.47 2dqgH1 SER 112 HB2 0.01 0.10 -0.18 -0.04 3.95 3.84 2dqgH1 SER 112 HB3 0.01 0.12 -0.07 -0.04 3.93 3.95 2dqgH1 ALA 113 H 0.00 0.15 0.14 -0.55 8.40 8.14 2dqgH1 ALA 113 HA -0.00 0.10 0.46 -0.75 4.34 4.14 2dqgH1 ALA 113 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 2dqgH1 ALA 114 H 0.00 -0.13 -1.09 -0.55 8.40 6.64 2dqgH1 ALA 114 HA -0.00 0.25 0.64 -0.75 4.34 4.47 2dqgH1 ALA 114 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32