============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 5 0.900 -5.605 -4.033 33.333 -99.200 -91.000 HIS 24 0.900 4.851 5.036 23.328 -99.200 -91.000 PHE 37 1.000 13.431 -10.738 26.855 -99.200 -91.000 PHE 42 1.000 4.498 0.706 20.003 -99.200 -91.000 HIS 53 0.900 10.314 2.460 11.618 -99.200 -91.000 PHE 54 1.000 15.994 0.922 5.720 -99.200 -91.000 HIS 55 0.900 13.430 -1.087 13.398 -99.200 -91.000 TRP 57 1.040 15.699 -1.142 16.614 -99.200 -91.000 TRP6 57 1.020 13.454 -0.886 17.351 -99.200 -91.000 HIS 59 0.900 9.648 -3.616 15.353 -99.200 -91.000 TYR 62 0.840 -0.760 -12.568 20.367 -99.200 -91.000 PHE 87 1.000 11.996 -12.453 13.183 -99.200 -91.000 HIS 94 0.900 9.419 -2.283 10.370 -99.200 -91.000 PHE 96 1.000 3.350 -1.503 12.577 -99.200 -91.000 PHE 106 1.000 0.902 -2.541 16.892 -99.200 -91.000 PHE 121 1.000 7.938 5.732 0.715 -99.200 -91.000 TYR 127 0.840 2.856 14.614 10.412 -99.200 -91.000 TYR 129 0.840 4.263 8.665 6.382 -99.200 -91.000 TYR 134 0.840 2.319 5.454 2.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ht2A1 SER -1 HA -0.02 -0.02 0.02 -0.75 4.49 3.72 3ht2A1 SER -1 HB2 -0.02 0.07 -0.01 -0.04 3.95 3.94 3ht2A1 SER -1 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.84 3ht2A1 LYS 2 HA -0.01 -0.09 0.25 -0.75 4.32 3.72 3ht2A1 LYS 2 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.90 3ht2A1 LYS 2 HB3 -0.01 0.00 0.10 -0.04 1.79 1.84 3ht2A1 LYS 2 HG2 -0.01 -0.05 -0.39 -0.04 1.46 0.97 3ht2A1 LYS 2 HG3 -0.01 -0.01 -0.28 -0.04 1.46 1.12 3ht2A1 LYS 2 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 3ht2A1 LYS 2 HD3 -0.02 -0.06 0.03 -0.04 1.68 1.59 3ht2A1 LYS 2 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.96 3ht2A1 LYS 2 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.79 3ht2A1 ARG 3 H -0.00 0.20 0.12 -0.55 8.46 8.23 3ht2A1 ARG 3 HA 0.00 0.15 0.76 -0.75 4.34 4.50 3ht2A1 ARG 3 HB2 0.01 0.06 -0.07 -0.04 1.90 1.86 3ht2A1 ARG 3 HB3 0.01 -0.04 0.09 -0.04 1.80 1.81 3ht2A1 ARG 3 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 3ht2A1 ARG 3 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.60 3ht2A1 ARG 3 HD2 0.03 -0.02 -0.47 -0.04 3.22 2.72 3ht2A1 ARG 3 HD3 0.04 -0.04 -0.17 -0.04 3.22 3.01 3ht2A1 VAL 4 H 0.00 0.29 0.10 -0.55 8.24 8.08 3ht2A1 VAL 4 HA 0.02 0.09 0.71 -0.75 4.13 4.20 3ht2A1 VAL 4 HB -0.01 0.04 -0.18 -0.04 2.12 1.93 3ht2A1 VAL 4 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 3ht2A1 VAL 4 HG23 0.00 0.05 -0.07 -0.04 0.95 0.89 3ht2A1 HIS 5 H 0.11 0.15 0.09 -0.55 8.41 8.21 3ht2A1 HIS 5 HA -0.01 0.15 0.75 -0.75 4.63 4.76 3ht2A1 HIS 5 HB2 -0.01 0.07 0.06 -0.04 3.26 3.34 3ht2A1 HIS 5 HB3 -0.01 -0.00 0.06 -0.04 3.20 3.20 3ht2A1 HIS 5 HD2 -0.00 0.06 0.03 -0.04 6.97 7.01 3ht2A1 HIS 5 HE1 -0.00 0.06 0.00 -0.04 7.75 7.76 3ht2A1 ARG 6 H -0.62 0.16 0.12 -0.55 8.46 7.58 3ht2A1 ARG 6 HA -0.12 0.13 0.29 -0.75 4.34 3.89 3ht2A1 ARG 6 HB2 -0.12 0.06 0.02 -0.04 1.90 1.82 3ht2A1 ARG 6 HB3 -0.20 0.04 0.11 -0.04 1.80 1.71 3ht2A1 ARG 6 HG2 -0.67 -0.05 0.11 -0.04 1.67 1.02 3ht2A1 ARG 6 HG3 -0.14 -0.02 0.01 -0.04 1.67 1.48 3ht2A1 ARG 6 HD2 -0.12 0.02 -0.00 -0.04 3.22 3.08 3ht2A1 ARG 6 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.11 3ht2A1 THR 7 H 0.14 0.04 -0.16 -0.55 8.28 7.75 3ht2A1 THR 7 HA 0.04 0.13 0.30 -0.75 4.39 4.10 3ht2A1 THR 7 HB 0.07 0.04 0.06 -0.04 4.32 4.44 3ht2A1 THR 7 HG23 0.15 -0.01 0.00 -0.04 1.22 1.33 3ht2A1 ASP 8 H 0.09 0.41 -0.59 -0.55 8.40 7.76 3ht2A1 ASP 8 HA 0.02 0.15 0.80 -0.75 4.63 4.85 3ht2A1 ASP 8 HB2 0.05 0.06 0.08 -0.04 2.71 2.85 3ht2A1 ASP 8 HB3 0.02 -0.01 0.16 -0.04 2.70 2.82 3ht2A1 VAL 9 H -0.02 0.53 -0.19 -0.55 8.24 8.01 3ht2A1 VAL 9 HA -0.04 0.09 0.83 -0.75 4.13 4.26 3ht2A1 VAL 9 HB -0.07 0.04 0.07 -0.04 2.12 2.13 3ht2A1 VAL 9 HG13 -0.10 0.01 -0.21 -0.04 0.97 0.63 3ht2A1 VAL 9 HG23 -0.04 0.00 -0.15 -0.04 0.95 0.72 3ht2A1 LYS 10 H -0.04 0.11 0.01 -0.55 8.42 7.95 3ht2A1 LYS 10 HA -0.03 0.02 0.35 -0.75 4.32 3.90 3ht2A1 LYS 10 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.87 3ht2A1 LYS 10 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.73 3ht2A1 LYS 10 HG2 -0.03 0.16 -0.27 -0.04 1.46 1.28 3ht2A1 LYS 10 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 3ht2A1 LYS 10 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 3ht2A1 LYS 10 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.56 3ht2A1 LYS 10 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 3ht2A1 LYS 10 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.93 3ht2A1 ALA 11 H -0.04 0.07 0.16 -0.55 8.40 8.05 3ht2A1 ALA 11 HA -0.10 0.23 0.59 -0.75 4.34 4.31 3ht2A1 ALA 11 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.34 3ht2A1 GLU 12 H -0.10 0.59 0.38 -0.55 8.60 8.93 3ht2A1 GLU 12 HA 0.02 0.12 0.88 -0.75 4.29 4.55 3ht2A1 GLU 12 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 3ht2A1 GLU 12 HB3 0.05 0.01 0.10 -0.04 1.99 2.10 3ht2A1 GLU 12 HG2 -0.09 0.12 -0.33 -0.04 2.34 2.00 3ht2A1 GLU 12 HG3 -0.07 -0.03 -0.03 -0.04 2.34 2.17 3ht2A1 ILE 13 H 0.06 0.09 0.13 -0.55 8.25 7.99 3ht2A1 ILE 13 HA 0.08 0.12 0.60 -0.75 4.18 4.23 3ht2A1 ILE 13 HB 0.06 -0.03 0.05 -0.04 1.89 1.93 3ht2A1 ILE 13 HG12 0.06 0.00 0.02 -0.04 1.49 1.53 3ht2A1 ILE 13 HG13 0.05 -0.07 0.08 -0.04 1.21 1.23 3ht2A1 ILE 13 HG23 0.07 0.09 0.02 -0.04 0.93 1.07 3ht2A1 ILE 13 HD13 0.05 -0.00 0.02 -0.04 0.88 0.91 3ht2A1 VAL 14 H 0.05 0.52 0.27 -0.55 8.24 8.53 3ht2A1 VAL 14 HA -0.26 0.06 0.54 -0.75 4.13 3.71 3ht2A1 VAL 14 HB -0.04 -0.09 0.03 -0.04 2.12 1.98 3ht2A1 VAL 14 HG13 -0.03 0.04 -0.28 -0.04 0.97 0.66 3ht2A1 VAL 14 HG23 0.07 0.03 -0.09 -0.04 0.95 0.92 3ht2A1 ARG 15 H -0.04 0.09 0.13 -0.55 8.46 8.09 3ht2A1 ARG 15 HA 0.03 0.14 0.35 -0.75 4.34 4.12 3ht2A1 ARG 15 HB2 0.03 -0.02 0.08 -0.04 1.90 1.95 3ht2A1 ARG 15 HB3 0.03 -0.00 0.04 -0.04 1.80 1.83 3ht2A1 ARG 15 HG2 0.05 0.02 -0.02 -0.04 1.67 1.67 3ht2A1 ARG 15 HG3 0.06 0.03 0.01 -0.04 1.67 1.73 3ht2A1 ARG 15 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 3ht2A1 ARG 15 HD3 0.06 -0.00 0.00 -0.04 3.22 3.24 3ht2A1 GLU 16 H 0.04 -0.03 -0.18 -0.55 8.60 7.89 3ht2A1 GLU 16 HA 0.03 0.06 0.27 -0.75 4.29 3.90 3ht2A1 GLU 16 HB2 0.10 -0.06 0.06 -0.04 2.09 2.15 3ht2A1 GLU 16 HB3 0.05 -0.04 0.03 -0.04 1.99 1.99 3ht2A1 GLU 16 HG2 0.00 0.21 -0.14 -0.04 2.34 2.37 3ht2A1 GLU 16 HG3 0.06 -0.04 0.02 -0.04 2.34 2.35 3ht2A1 PRO 17 HA -0.05 0.03 0.46 -0.51 4.44 4.37 3ht2A1 PRO 17 HB2 -0.04 0.01 0.11 -0.04 2.28 2.32 3ht2A1 PRO 17 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.09 3ht2A1 PRO 17 HG2 -0.00 0.00 0.13 -0.04 2.03 2.12 3ht2A1 PRO 17 HG3 0.00 0.06 0.15 -0.04 2.03 2.20 3ht2A1 PRO 17 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 3ht2A1 PRO 17 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 3ht2A1 GLY 18 H -0.35 0.10 0.16 -0.55 8.43 7.79 3ht2A1 GLY 18 HA2 -1.70 -0.11 0.16 -0.51 4.01 1.85 3ht2A1 GLY 18 HA3 -0.33 0.28 0.30 -0.51 4.01 3.75 3ht2A1 ALA 19 H -0.08 0.41 -0.34 -0.55 8.40 7.85 3ht2A1 ALA 19 HA 0.08 0.22 0.82 -0.75 4.34 4.71 3ht2A1 ALA 19 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 3ht2A1 LYS 20 H 0.14 0.67 0.38 -0.55 8.42 9.06 3ht2A1 LYS 20 HA 0.17 0.08 0.85 -0.75 4.32 4.66 3ht2A1 LYS 20 HB2 0.13 -0.00 0.18 -0.04 1.87 2.13 3ht2A1 LYS 20 HB3 0.13 -0.01 0.10 -0.04 1.79 1.97 3ht2A1 LYS 20 HG2 0.39 0.02 -0.33 -0.04 1.46 1.50 3ht2A1 LYS 20 HG3 0.19 0.07 -0.01 -0.04 1.46 1.66 3ht2A1 LYS 20 HD2 0.10 -0.06 -0.00 -0.04 1.69 1.69 3ht2A1 LYS 20 HD3 0.19 -0.05 -0.03 -0.04 1.68 1.75 3ht2A1 LYS 20 HE2 0.08 0.12 0.01 -0.04 2.99 3.17 3ht2A1 LYS 20 HE3 0.03 -0.03 0.01 -0.04 2.99 2.97 3ht2A1 GLU 21 H 0.10 0.13 0.12 -0.55 8.60 8.41 3ht2A1 GLU 21 HA 0.07 -0.02 0.28 -0.75 4.29 3.88 3ht2A1 GLU 21 HB2 0.09 0.14 -0.22 -0.04 2.09 2.06 3ht2A1 GLU 21 HB3 0.07 -0.10 0.04 -0.04 1.99 1.96 3ht2A1 GLU 21 HG2 0.08 -0.11 -0.27 -0.04 2.34 2.00 3ht2A1 GLU 21 HG3 0.06 0.34 -0.29 -0.04 2.34 2.41 3ht2A1 THR 22 H 0.09 0.11 -0.20 -0.55 8.28 7.74 3ht2A1 THR 22 HA 0.11 0.38 1.15 -0.75 4.39 5.27 3ht2A1 THR 22 HB 0.12 -0.09 0.00 -0.04 4.32 4.31 3ht2A1 THR 22 HG23 0.20 -0.00 -0.15 -0.04 1.22 1.22 3ht2A1 THR 23 H 0.08 0.59 0.35 -0.55 8.28 8.75 3ht2A1 THR 23 HA 0.11 0.18 0.99 -0.75 4.39 4.91 3ht2A1 THR 23 HB 0.03 0.00 -0.07 -0.04 4.32 4.25 3ht2A1 THR 23 HG23 0.05 -0.03 -0.34 -0.04 1.22 0.86 3ht2A1 HIS 24 H 0.22 0.68 0.34 -0.55 8.41 9.11 3ht2A1 HIS 24 HA -0.37 0.24 0.81 -0.75 4.63 4.55 3ht2A1 HIS 24 HB2 -1.12 0.02 0.00 -0.04 3.26 2.13 3ht2A1 HIS 24 HB3 -0.83 0.00 -0.20 -0.04 3.20 2.14 3ht2A1 HIS 24 HD2 -0.26 -0.00 -0.15 -0.04 6.97 6.52 3ht2A1 HIS 24 HE1 -0.02 0.11 -0.15 -0.04 7.75 7.64 3ht2A1 ARG 25 H -0.31 0.76 0.31 -0.55 8.46 8.66 3ht2A1 ARG 25 HA -0.28 0.24 0.78 -0.75 4.34 4.32 3ht2A1 ARG 25 HB2 -0.14 -0.14 0.15 -0.04 1.90 1.72 3ht2A1 ARG 25 HB3 -0.13 0.07 -0.09 -0.04 1.80 1.62 3ht2A1 ARG 25 HG2 -0.11 0.16 -0.37 -0.04 1.67 1.31 3ht2A1 ARG 25 HG3 -0.12 -0.13 -0.39 -0.04 1.67 0.99 3ht2A1 ARG 25 HD2 -0.09 -0.15 -0.08 -0.04 3.22 2.86 3ht2A1 ARG 25 HD3 -0.07 0.36 -0.02 -0.04 3.22 3.45 3ht2A1 LYS 26 H -0.29 0.21 0.02 -0.55 8.42 7.81 3ht2A1 LYS 26 HA -0.11 0.05 0.76 -0.75 4.32 4.26 3ht2A1 LYS 26 HB2 -0.13 0.02 0.14 -0.04 1.87 1.85 3ht2A1 LYS 26 HB3 -0.07 -0.01 -0.07 -0.04 1.79 1.60 3ht2A1 LYS 26 HG2 -0.05 0.03 -0.05 -0.04 1.46 1.36 3ht2A1 LYS 26 HG3 -0.25 -0.03 -0.05 -0.04 1.46 1.09 3ht2A1 LYS 26 HD2 -0.09 0.01 -0.01 -0.04 1.69 1.56 3ht2A1 LYS 26 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.54 3ht2A1 LYS 26 HE2 0.09 0.01 -0.05 -0.04 2.99 2.99 3ht2A1 LYS 26 HE3 0.04 0.00 -0.03 -0.04 2.99 2.95 3ht2A1 LEU 27 H -0.06 0.35 0.42 -0.55 8.37 8.53 3ht2A1 LEU 27 HA -0.06 0.08 0.34 -0.75 4.35 3.96 3ht2A1 LEU 27 HB2 -0.02 0.02 0.06 -0.04 1.64 1.67 3ht2A1 LEU 27 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.52 3ht2A1 LEU 27 HG -0.07 0.08 0.07 -0.04 1.64 1.68 3ht2A1 LEU 27 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 3ht2A1 LEU 27 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.63 3ht2A1 ILE 28 H -0.01 0.52 0.25 -0.55 8.25 8.46 3ht2A1 ILE 28 HA -0.02 0.19 0.85 -0.75 4.18 4.45 3ht2A1 ILE 28 HB 0.02 -0.13 0.19 -0.04 1.89 1.93 3ht2A1 ILE 28 HG12 -0.01 0.12 -0.03 -0.04 1.49 1.54 3ht2A1 ILE 28 HG13 -0.00 -0.09 -0.49 -0.04 1.21 0.59 3ht2A1 ILE 28 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 3ht2A1 ILE 28 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.82 3ht2A1 ASP 29 H -0.03 0.24 0.14 -0.55 8.40 8.21 3ht2A1 ASP 29 HA -0.02 0.18 0.77 -0.75 4.63 4.80 3ht2A1 ASP 29 HB2 -0.03 0.03 -0.34 -0.04 2.71 2.33 3ht2A1 ASP 29 HB3 -0.04 0.02 -0.06 -0.04 2.70 2.58 3ht2A1 THR 30 H -0.04 0.16 0.11 -0.55 8.28 7.96 3ht2A1 THR 30 HA -0.06 0.36 0.34 -0.75 4.39 4.28 3ht2A1 THR 30 HB -0.04 0.03 0.07 -0.04 4.32 4.34 3ht2A1 THR 30 HG23 -0.05 0.02 0.03 -0.04 1.22 1.18 3ht2A1 PRO 31 HA -0.03 0.12 0.59 -0.51 4.44 4.62 3ht2A1 PRO 31 HB2 -0.03 0.05 -0.09 -0.04 2.28 2.17 3ht2A1 PRO 31 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 3ht2A1 PRO 31 HG2 -0.03 0.05 -0.01 -0.04 2.03 2.00 3ht2A1 PRO 31 HG3 -0.03 0.05 0.02 -0.04 2.03 2.03 3ht2A1 PRO 31 HD2 -0.03 -0.01 -0.23 -0.04 3.68 3.37 3ht2A1 PRO 31 HD3 -0.03 0.06 0.05 -0.04 3.65 3.69 3ht2A1 ASP 32 H -0.04 0.52 -0.25 -0.55 8.40 8.09 3ht2A1 ASP 32 HA -0.03 0.16 0.76 -0.75 4.63 4.77 3ht2A1 ASP 32 HB2 -0.04 -0.02 0.14 -0.04 2.71 2.75 3ht2A1 ASP 32 HB3 -0.03 0.06 0.18 -0.04 2.70 2.87 3ht2A1 GLY 33 H -0.04 0.44 -0.32 -0.55 8.43 7.96 3ht2A1 GLY 33 HA2 -0.04 0.03 0.25 -0.51 4.01 3.74 3ht2A1 GLY 33 HA3 -0.04 0.15 0.68 -0.51 4.01 4.29 3ht2A1 ALA 34 H -0.07 0.11 -0.30 -0.55 8.40 7.59 3ht2A1 ALA 34 HA -0.17 0.01 0.51 -0.75 4.34 3.93 3ht2A1 ALA 34 HB3 -0.12 0.06 -0.10 -0.04 1.41 1.21 3ht2A1 ASP 35 H -0.19 0.07 0.21 -0.55 8.40 7.94 3ht2A1 ASP 35 HA -0.08 0.21 0.89 -0.75 4.63 4.90 3ht2A1 ASP 35 HB2 -0.05 -0.04 0.15 -0.04 2.71 2.73 3ht2A1 ASP 35 HB3 -0.06 0.11 -0.13 -0.04 2.70 2.58 3ht2A1 ARG 36 H -0.27 -0.02 0.12 -0.55 8.46 7.75 3ht2A1 ARG 36 HA -0.01 0.18 0.91 -0.75 4.34 4.67 3ht2A1 ARG 36 HB2 -0.16 -0.02 0.08 -0.04 1.90 1.75 3ht2A1 ARG 36 HB3 0.12 0.01 0.05 -0.04 1.80 1.95 3ht2A1 ARG 36 HG2 -0.02 0.18 -0.15 -0.04 1.67 1.64 3ht2A1 ARG 36 HG3 -0.09 -0.08 -0.26 -0.04 1.67 1.20 3ht2A1 ARG 36 HD2 0.08 -0.01 -0.00 -0.04 3.22 3.25 3ht2A1 ARG 36 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 3ht2A1 PHE 37 H -0.66 0.10 0.20 -0.55 8.34 7.43 3ht2A1 PHE 37 HA 0.02 0.23 0.76 -0.75 4.62 4.88 3ht2A1 PHE 37 HB2 0.06 0.10 0.04 -0.04 3.15 3.30 3ht2A1 PHE 37 HB3 0.05 0.03 -0.06 -0.04 3.06 3.04 3ht2A1 PHE 37 HD2 0.04 0.04 -0.24 -0.04 7.28 7.07 3ht2A1 PHE 37 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 3ht2A1 PHE 37 HZ 0.02 0.02 -0.03 -0.04 7.32 7.28 3ht2A1 VAL 38 H 0.21 0.75 0.33 -0.55 8.24 8.99 3ht2A1 VAL 38 HA 0.06 0.12 0.77 -0.75 4.13 4.32 3ht2A1 VAL 38 HB 0.03 0.20 0.21 -0.04 2.12 2.52 3ht2A1 VAL 38 HG13 -0.02 -0.04 -0.39 -0.04 0.97 0.48 3ht2A1 VAL 38 HG23 0.06 0.04 -0.19 -0.04 0.95 0.81 3ht2A1 LEU 39 H 0.06 0.58 0.33 -0.55 8.37 8.80 3ht2A1 LEU 39 HA 0.14 0.30 1.08 -0.75 4.35 5.11 3ht2A1 LEU 39 HB2 0.11 0.02 -0.07 -0.04 1.64 1.66 3ht2A1 LEU 39 HB3 0.05 -0.08 0.17 -0.04 1.64 1.74 3ht2A1 LEU 39 HG 0.05 -0.02 -0.17 -0.04 1.64 1.46 3ht2A1 LEU 39 HD13 0.09 0.03 -0.06 -0.04 0.93 0.96 3ht2A1 LEU 39 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 3ht2A1 THR 40 H 0.15 0.67 0.39 -0.55 8.28 8.94 3ht2A1 THR 40 HA -0.05 0.06 1.12 -0.75 4.39 4.77 3ht2A1 THR 40 HB 0.30 0.03 0.07 -0.04 4.32 4.68 3ht2A1 THR 40 HG23 -0.42 0.00 -0.28 -0.04 1.22 0.49 3ht2A1 GLU 41 H -0.15 0.67 0.38 -0.55 8.60 8.96 3ht2A1 GLU 41 HA -0.03 0.21 1.08 -0.75 4.29 4.79 3ht2A1 GLU 41 HB2 -0.06 -0.04 0.06 -0.04 2.09 2.01 3ht2A1 GLU 41 HB3 -0.12 -0.02 0.16 -0.04 1.99 1.97 3ht2A1 GLU 41 HG2 -0.11 0.10 -0.21 -0.04 2.34 2.08 3ht2A1 GLU 41 HG3 -0.05 -0.01 -0.06 -0.04 2.34 2.18 3ht2A1 PHE 42 H -0.23 0.75 0.42 -0.55 8.34 8.72 3ht2A1 PHE 42 HA -0.18 0.26 1.12 -0.75 4.62 5.07 3ht2A1 PHE 42 HB2 -1.67 0.02 0.07 -0.04 3.15 1.53 3ht2A1 PHE 42 HB3 -0.56 0.03 0.02 -0.04 3.06 2.51 3ht2A1 PHE 42 HD2 -0.14 0.06 -0.15 -0.04 7.28 7.01 3ht2A1 PHE 42 HE2 0.02 -0.02 -0.13 -0.04 7.38 7.21 3ht2A1 PHE 42 HZ 0.15 -0.00 -0.12 -0.04 7.32 7.30 3ht2A1 GLU 43 H -0.01 0.62 0.28 -0.55 8.60 8.94 3ht2A1 GLU 43 HA -0.01 0.38 0.84 -0.75 4.29 4.75 3ht2A1 GLU 43 HB2 -0.02 -0.03 -0.07 -0.04 2.09 1.92 3ht2A1 GLU 43 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 3ht2A1 GLU 43 HG2 0.04 -0.03 -0.31 -0.04 2.34 2.00 3ht2A1 GLU 43 HG3 0.04 0.15 -0.19 -0.04 2.34 2.30 3ht2A1 VAL 44 H 0.15 0.57 0.24 -0.55 8.24 8.64 3ht2A1 VAL 44 HA 0.11 0.26 1.06 -0.75 4.13 4.81 3ht2A1 VAL 44 HB 0.16 -0.02 0.08 -0.04 2.12 2.29 3ht2A1 VAL 44 HG13 0.13 0.06 -0.21 -0.04 0.97 0.92 3ht2A1 VAL 44 HG23 0.23 -0.03 -0.17 -0.04 0.95 0.94 3ht2A1 SER 45 H 0.08 0.73 0.29 -0.55 8.46 9.01 3ht2A1 SER 45 HA 0.05 -0.02 0.59 -0.75 4.49 4.35 3ht2A1 SER 45 HB2 0.06 0.03 0.13 -0.04 3.95 4.13 3ht2A1 SER 45 HB3 0.04 0.02 0.11 -0.04 3.93 4.06 3ht2A1 PRO 46 HA 0.05 0.35 0.47 -0.51 4.44 4.80 3ht2A1 PRO 46 HB2 0.03 -0.01 0.03 -0.04 2.28 2.28 3ht2A1 PRO 46 HB3 0.03 -0.21 0.18 -0.04 2.02 1.99 3ht2A1 PRO 46 HG2 0.03 -0.03 -0.01 -0.04 2.03 1.98 3ht2A1 PRO 46 HG3 0.03 0.05 -0.30 -0.04 2.03 1.77 3ht2A1 PRO 46 HD2 0.04 0.04 0.14 -0.04 3.68 3.86 3ht2A1 PRO 46 HD3 0.04 0.06 0.10 -0.04 3.65 3.81 3ht2A1 ASN 47 H 0.05 0.41 -0.10 -0.55 8.53 8.34 3ht2A1 ASN 47 HA 0.05 0.12 0.32 -0.75 4.76 4.49 3ht2A1 ASN 47 HB2 0.04 0.14 -0.04 -0.04 2.88 2.97 3ht2A1 ASN 47 HB3 0.03 -0.03 0.14 -0.04 2.79 2.89 3ht2A1 ASN 47 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.87 3ht2A1 ASN 47 HD22 0.02 0.08 -0.20 -0.04 7.74 7.60 3ht2A1 GLY 48 H 0.08 0.14 -0.06 -0.55 8.43 8.04 3ht2A1 GLY 48 HA2 0.10 0.06 0.58 -0.51 4.01 4.24 3ht2A1 GLY 48 HA3 0.11 0.10 0.20 -0.51 4.01 3.90 3ht2A1 SER 49 H 0.15 0.38 0.34 -0.55 8.46 8.79 3ht2A1 SER 49 HA 0.19 0.27 0.57 -0.75 4.49 4.76 3ht2A1 SER 49 HB2 0.34 0.06 0.14 -0.04 3.95 4.45 3ht2A1 SER 49 HB3 0.21 0.10 -0.03 -0.04 3.93 4.17 3ht2A1 THR 50 H 0.14 0.52 0.35 -0.55 8.28 8.74 3ht2A1 THR 50 HA 0.05 0.14 0.74 -0.75 4.39 4.56 3ht2A1 THR 50 HB -0.05 0.09 0.06 -0.04 4.32 4.38 3ht2A1 THR 50 HG23 0.19 -0.01 -0.12 -0.04 1.22 1.23 3ht2A1 PRO 51 HA -1.49 0.07 0.47 -0.51 4.44 2.98 3ht2A1 PRO 51 HB2 -0.35 0.01 0.02 -0.04 2.28 1.91 3ht2A1 PRO 51 HB3 -0.72 0.08 0.10 -0.04 2.02 1.44 3ht2A1 PRO 51 HG2 -0.15 -0.06 0.04 -0.04 2.03 1.82 3ht2A1 PRO 51 HG3 -0.16 0.34 0.05 -0.04 2.03 2.21 3ht2A1 PRO 51 HD2 -0.11 -0.01 0.09 -0.04 3.68 3.62 3ht2A1 PRO 51 HD3 -0.12 0.20 -0.28 -0.04 3.65 3.41 3ht2A1 PRO 52 HA -0.34 0.30 0.50 -0.51 4.44 4.38 3ht2A1 PRO 52 HB2 0.04 -0.14 0.05 -0.04 2.28 2.20 3ht2A1 PRO 52 HB3 -0.04 0.04 -0.09 -0.04 2.02 1.88 3ht2A1 PRO 52 HG2 0.50 -0.01 0.00 -0.04 2.03 2.48 3ht2A1 PRO 52 HG3 0.13 0.06 -0.01 -0.04 2.03 2.17 3ht2A1 PRO 52 HD2 -0.24 -0.03 0.20 -0.04 3.68 3.56 3ht2A1 PRO 52 HD3 -0.28 0.32 0.26 -0.04 3.65 3.90 3ht2A1 HIS 53 H -0.46 0.71 0.48 -0.55 8.41 8.59 3ht2A1 HIS 53 HA -0.13 0.03 0.88 -0.75 4.63 4.66 3ht2A1 HIS 53 HB2 -0.19 0.02 0.03 -0.04 3.26 3.08 3ht2A1 HIS 53 HB3 -0.18 0.05 -0.24 -0.04 3.20 2.79 3ht2A1 HIS 53 HD2 -0.80 -0.02 -0.33 -0.04 6.97 5.77 3ht2A1 HIS 53 HE1 0.08 -0.07 -0.07 -0.04 7.75 7.65 3ht2A1 PHE 54 H -0.33 0.73 0.38 -0.55 8.34 8.57 3ht2A1 PHE 54 HA -0.38 0.21 0.47 -0.75 4.62 4.16 3ht2A1 PHE 54 HB2 -0.19 -0.06 -0.25 -0.04 3.15 2.60 3ht2A1 PHE 54 HB3 -0.18 0.03 -0.32 -0.04 3.06 2.55 3ht2A1 PHE 54 HD2 -0.13 -0.07 -0.23 -0.04 7.28 6.81 3ht2A1 PHE 54 HE2 -0.09 0.01 -0.20 -0.04 7.38 7.06 3ht2A1 PHE 54 HZ -0.07 -0.02 -0.09 -0.04 7.32 7.10 3ht2A1 HIS 55 H -0.43 0.25 0.18 -0.55 8.41 7.86 3ht2A1 HIS 55 HA -0.21 0.16 0.69 -0.75 4.63 4.52 3ht2A1 HIS 55 HB2 -0.56 0.07 -0.10 -0.04 3.26 2.62 3ht2A1 HIS 55 HB3 -0.39 0.04 -0.13 -0.04 3.20 2.69 3ht2A1 HIS 55 HD2 -1.11 -0.03 -0.27 -0.04 6.97 5.51 3ht2A1 HIS 55 HE1 -1.87 0.05 -0.09 -0.04 7.75 5.79 3ht2A1 GLU 56 H 0.13 0.28 0.03 -0.55 8.60 8.49 3ht2A1 GLU 56 HA 0.05 0.04 0.57 -0.75 4.29 4.20 3ht2A1 GLU 56 HB2 0.14 0.04 0.16 -0.04 2.09 2.39 3ht2A1 GLU 56 HB3 0.11 0.00 0.20 -0.04 1.99 2.26 3ht2A1 GLU 56 HG2 0.06 -0.01 -0.05 -0.04 2.34 2.30 3ht2A1 GLU 56 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 3ht2A1 TRP 57 H -0.01 0.42 -0.55 -0.55 7.97 7.28 3ht2A1 TRP 57 HA 0.03 0.01 0.47 -0.75 4.62 4.37 3ht2A1 TRP 57 HB2 -0.00 0.07 0.08 -0.04 3.23 3.33 3ht2A1 TRP 57 HB3 0.01 0.16 0.22 -0.04 3.23 3.58 3ht2A1 TRP 57 HD1 -0.02 -0.07 -0.32 -0.04 7.22 6.77 3ht2A1 TRP 57 HE1 -0.23 0.43 -0.19 -0.04 10.20 10.17 3ht2A1 TRP 57 HE3 -0.09 0.14 -0.12 -0.04 7.59 7.48 3ht2A1 TRP 57 HZ2 -0.35 -0.03 -0.11 -0.04 7.44 6.90 3ht2A1 TRP 57 HZ3 0.18 -0.02 -0.11 -0.04 7.13 7.14 3ht2A1 TRP 57 HH2 0.03 -0.05 -0.10 -0.04 7.19 7.03 3ht2A1 GLU 58 H 0.17 0.05 0.12 -0.55 8.60 8.39 3ht2A1 GLU 58 HA -0.21 0.22 0.45 -0.75 4.29 4.00 3ht2A1 GLU 58 HB2 -0.10 0.12 0.03 -0.04 2.09 2.10 3ht2A1 GLU 58 HB3 0.05 -0.17 0.13 -0.04 1.99 1.95 3ht2A1 GLU 58 HG2 0.20 0.04 -0.11 -0.04 2.34 2.42 3ht2A1 GLU 58 HG3 0.34 -0.01 -0.07 -0.04 2.34 2.56 3ht2A1 HIS 59 H -0.23 0.52 0.33 -0.55 8.41 8.49 3ht2A1 HIS 59 HA 0.16 0.30 1.00 -0.75 4.63 5.34 3ht2A1 HIS 59 HB2 -0.18 -0.07 0.13 -0.04 3.26 3.11 3ht2A1 HIS 59 HB3 0.04 -0.01 -0.09 -0.04 3.20 3.10 3ht2A1 HIS 59 HD2 -0.73 0.02 -0.04 -0.04 6.97 6.17 3ht2A1 HIS 59 HE1 0.16 -0.04 -0.11 -0.04 7.75 7.71 3ht2A1 GLU 60 H 0.26 0.46 0.26 -0.55 8.60 9.03 3ht2A1 GLU 60 HA 0.22 0.29 0.78 -0.75 4.29 4.82 3ht2A1 GLU 60 HB2 0.16 -0.04 0.15 -0.04 2.09 2.32 3ht2A1 GLU 60 HB3 0.16 -0.01 0.04 -0.04 1.99 2.15 3ht2A1 GLU 60 HG2 0.44 0.04 0.05 -0.04 2.34 2.83 3ht2A1 GLU 60 HG3 0.30 -0.03 -0.35 -0.04 2.34 2.22 3ht2A1 ILE 61 H 0.14 0.50 0.30 -0.55 8.25 8.65 3ht2A1 ILE 61 HA 0.19 0.39 1.03 -0.75 4.18 5.04 3ht2A1 ILE 61 HB 0.04 -0.02 0.10 -0.04 1.89 1.97 3ht2A1 ILE 61 HG12 0.09 0.04 -0.10 -0.04 1.49 1.48 3ht2A1 ILE 61 HG13 0.10 -0.12 -0.41 -0.04 1.21 0.74 3ht2A1 ILE 61 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.68 3ht2A1 ILE 61 HD13 -0.06 0.00 -0.14 -0.04 0.88 0.64 3ht2A1 TYR 62 H 0.27 0.58 0.33 -0.55 8.29 8.92 3ht2A1 TYR 62 HA 0.06 0.34 0.88 -0.75 4.56 5.08 3ht2A1 TYR 62 HB2 0.07 0.00 -0.08 -0.04 3.06 3.01 3ht2A1 TYR 62 HB3 0.08 -0.10 0.11 -0.04 2.98 3.03 3ht2A1 TYR 62 HD2 0.05 -0.07 -0.27 -0.04 7.15 6.82 3ht2A1 TYR 62 HE2 0.03 0.01 -0.09 -0.04 6.85 6.76 3ht2A1 VAL 63 H -0.36 0.59 0.20 -0.55 8.24 8.12 3ht2A1 VAL 63 HA 0.12 0.05 0.68 -0.75 4.13 4.23 3ht2A1 VAL 63 HB -0.15 0.06 0.12 -0.04 2.12 2.11 3ht2A1 VAL 63 HG13 -0.00 -0.02 -0.42 -0.04 0.97 0.49 3ht2A1 VAL 63 HG23 -0.13 0.01 -0.15 -0.04 0.95 0.64 3ht2A1 LEU 64 H 0.15 0.51 0.51 -0.55 8.37 9.00 3ht2A1 LEU 64 HA 0.20 0.05 0.56 -0.75 4.35 4.40 3ht2A1 LEU 64 HB2 0.11 0.07 0.06 -0.04 1.64 1.84 3ht2A1 LEU 64 HB3 0.10 -0.04 0.02 -0.04 1.64 1.68 3ht2A1 LEU 64 HG 0.23 0.02 0.03 -0.04 1.64 1.89 3ht2A1 LEU 64 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 3ht2A1 LEU 64 HD23 0.19 -0.00 -0.06 -0.04 0.89 0.98 3ht2A1 GLU 65 H 0.08 0.52 0.30 -0.55 8.60 8.96 3ht2A1 GLU 65 HA 0.04 0.13 0.87 -0.75 4.29 4.58 3ht2A1 GLU 65 HB2 0.05 0.03 -0.24 -0.04 2.09 1.89 3ht2A1 GLU 65 HB3 0.05 -0.07 0.02 -0.04 1.99 1.95 3ht2A1 GLU 65 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.28 3ht2A1 GLU 65 HG3 0.04 0.03 -0.07 -0.04 2.34 2.30 3ht2A1 GLY 66 H 0.03 0.08 0.20 -0.55 8.43 8.19 3ht2A1 GLY 66 HA2 0.03 -0.02 0.43 -0.51 4.01 3.93 3ht2A1 GLY 66 HA3 0.04 0.33 0.67 -0.51 4.01 4.54 3ht2A1 SER 67 H 0.03 0.51 0.23 -0.55 8.46 8.68 3ht2A1 SER 67 HA -0.00 0.27 0.64 -0.75 4.49 4.65 3ht2A1 SER 67 HB2 -0.00 0.10 0.14 -0.04 3.95 4.15 3ht2A1 SER 67 HB3 0.00 -0.03 -0.09 -0.04 3.93 3.76 3ht2A1 GLY 69 HA2 0.00 -0.08 0.15 -0.51 4.01 3.57 3ht2A1 GLY 69 HA3 0.01 -0.04 0.07 -0.51 4.01 3.55 3ht2A1 LEU 70 H -0.00 0.67 0.21 -0.55 8.37 8.69 3ht2A1 LEU 70 HA -0.03 0.22 0.95 -0.75 4.35 4.73 3ht2A1 LEU 70 HB2 0.01 -0.05 0.09 -0.04 1.64 1.66 3ht2A1 LEU 70 HB3 -0.03 -0.00 0.24 -0.04 1.64 1.81 3ht2A1 LEU 70 HG -0.07 -0.01 -0.16 -0.04 1.64 1.36 3ht2A1 LEU 70 HD13 -0.16 0.04 -0.00 -0.04 0.93 0.77 3ht2A1 LEU 70 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 3ht2A1 VAL 71 H -0.10 0.56 0.08 -0.55 8.24 8.23 3ht2A1 VAL 71 HA -0.05 0.08 0.59 -0.75 4.13 4.00 3ht2A1 VAL 71 HB -0.04 -0.11 0.03 -0.04 2.12 1.95 3ht2A1 VAL 71 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 3ht2A1 VAL 71 HG23 0.01 0.04 -0.25 -0.04 0.95 0.71 3ht2A1 LEU 72 H -0.04 0.78 0.25 -0.55 8.37 8.81 3ht2A1 LEU 72 HA -0.06 0.32 0.86 -0.75 4.35 4.72 3ht2A1 LEU 72 HB2 -0.04 0.04 0.12 -0.04 1.64 1.72 3ht2A1 LEU 72 HB3 -0.05 -0.10 0.08 -0.04 1.64 1.52 3ht2A1 LEU 72 HG -0.06 0.05 -0.53 -0.04 1.64 1.06 3ht2A1 LEU 72 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 3ht2A1 LEU 72 HD23 -0.06 0.03 -0.02 -0.04 0.89 0.80 3ht2A1 PRO 73 HA -0.00 0.08 0.42 -0.51 4.44 4.42 3ht2A1 PRO 73 HB2 -0.13 0.03 -0.02 -0.04 2.28 2.13 3ht2A1 PRO 73 HB3 -0.08 0.03 0.01 -0.04 2.02 1.94 3ht2A1 PRO 73 HG2 -0.08 0.00 -0.12 -0.04 2.03 1.79 3ht2A1 PRO 73 HG3 0.06 0.04 -0.10 -0.04 2.03 1.99 3ht2A1 PRO 73 HD2 -0.07 0.28 -0.23 -0.04 3.68 3.62 3ht2A1 PRO 73 HD3 -0.04 0.17 -0.57 -0.04 3.65 3.18 3ht2A1 ASP 74 H -0.09 0.22 -0.18 -0.55 8.40 7.81 3ht2A1 ASP 74 HA -0.09 0.12 0.52 -0.75 4.63 4.43 3ht2A1 ASP 74 HB2 -0.11 0.04 0.08 -0.04 2.71 2.69 3ht2A1 ASP 74 HB3 -0.09 0.00 0.11 -0.04 2.70 2.69 3ht2A1 GLN 75 H -0.05 0.36 -0.47 -0.55 8.47 7.77 3ht2A1 GLN 75 HA -0.04 0.16 0.83 -0.75 4.36 4.56 3ht2A1 GLN 75 HB2 -0.04 0.07 0.04 -0.04 2.15 2.18 3ht2A1 GLN 75 HB3 -0.03 -0.03 0.14 -0.04 2.02 2.06 3ht2A1 GLN 75 HG2 -0.04 0.05 -0.10 -0.04 2.40 2.27 3ht2A1 GLN 75 HG3 -0.05 -0.07 -0.19 -0.04 2.39 2.03 3ht2A1 GLN 75 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 3ht2A1 GLN 75 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 3ht2A1 GLY 76 H -0.03 0.31 -0.16 -0.55 8.43 8.00 3ht2A1 GLY 76 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 3ht2A1 GLY 76 HA3 -0.02 -0.03 0.29 -0.51 4.01 3.74 3ht2A1 ARG 77 H -0.03 0.33 -0.14 -0.55 8.46 8.07 3ht2A1 ARG 77 HA -0.04 0.24 0.83 -0.75 4.34 4.62 3ht2A1 ARG 77 HB2 -0.03 -0.03 0.04 -0.04 1.90 1.84 3ht2A1 ARG 77 HB3 -0.03 0.12 -0.32 -0.04 1.80 1.54 3ht2A1 ARG 77 HG2 -0.03 -0.07 -0.19 -0.04 1.67 1.33 3ht2A1 ARG 77 HG3 -0.03 -0.05 -0.41 -0.04 1.67 1.14 3ht2A1 ARG 77 HD2 -0.02 -0.04 -0.08 -0.04 3.22 3.04 3ht2A1 ARG 77 HD3 -0.02 0.13 -0.03 -0.04 3.22 3.25 3ht2A1 THR 78 H -0.04 0.27 0.16 -0.55 8.28 8.12 3ht2A1 THR 78 HA -0.04 0.20 0.78 -0.75 4.39 4.57 3ht2A1 THR 78 HB -0.05 0.03 0.02 -0.04 4.32 4.29 3ht2A1 THR 78 HG23 -0.03 -0.02 -0.44 -0.04 1.22 0.69 3ht2A1 GLU 79 H -0.03 0.68 0.18 -0.55 8.60 8.89 3ht2A1 GLU 79 HA -0.02 0.10 0.84 -0.75 4.29 4.45 3ht2A1 GLU 79 HB2 -0.03 -0.00 -0.00 -0.04 2.09 2.01 3ht2A1 GLU 79 HB3 -0.03 0.02 0.14 -0.04 1.99 2.07 3ht2A1 GLU 79 HG2 -0.02 -0.04 -0.06 -0.04 2.34 2.18 3ht2A1 GLU 79 HG3 -0.02 0.15 -0.33 -0.04 2.34 2.09 3ht2A1 GLU 80 H -0.02 0.14 0.14 -0.55 8.60 8.32 3ht2A1 GLU 80 HA -0.01 0.10 0.66 -0.75 4.29 4.28 3ht2A1 GLU 80 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 3ht2A1 GLU 80 HB3 -0.01 -0.04 0.12 -0.04 1.99 2.01 3ht2A1 GLU 80 HG2 -0.01 0.02 -0.22 -0.04 2.34 2.09 3ht2A1 GLU 80 HG3 -0.01 0.05 0.07 -0.04 2.34 2.42 3ht2A1 VAL 81 H -0.02 0.24 0.29 -0.55 8.24 8.20 3ht2A1 VAL 81 HA -0.04 0.17 0.87 -0.75 4.13 4.38 3ht2A1 VAL 81 HB -0.07 -0.01 0.02 -0.04 2.12 2.02 3ht2A1 VAL 81 HG13 -0.04 0.03 -0.19 -0.04 0.97 0.73 3ht2A1 VAL 81 HG23 -0.08 0.00 -0.09 -0.04 0.95 0.73 3ht2A1 GLY 82 H -0.06 0.20 0.15 -0.55 8.43 8.18 3ht2A1 GLY 82 HA2 -0.02 0.31 0.92 -0.51 4.01 4.70 3ht2A1 GLY 82 HA3 -0.03 0.01 0.19 -0.51 4.01 3.67 3ht2A1 PRO 83 HA -0.06 0.13 0.09 -0.51 4.44 4.09 3ht2A1 PRO 83 HB2 0.00 -0.02 0.01 -0.04 2.28 2.23 3ht2A1 PRO 83 HB3 0.01 0.15 -0.04 -0.04 2.02 2.11 3ht2A1 PRO 83 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 3ht2A1 PRO 83 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 3ht2A1 PRO 83 HD2 -0.01 0.05 0.14 -0.04 3.68 3.81 3ht2A1 PRO 83 HD3 -0.01 0.23 0.23 -0.04 3.65 4.06 3ht2A1 GLY 84 H -0.21 0.64 0.34 -0.55 8.43 8.65 3ht2A1 GLY 84 HA2 -0.18 -0.03 0.37 -0.51 4.01 3.65 3ht2A1 GLY 84 HA3 -0.06 0.07 0.58 -0.51 4.01 4.08 3ht2A1 GLU 85 H -0.27 0.30 -0.05 -0.55 8.60 8.04 3ht2A1 GLU 85 HA -0.13 0.13 0.89 -0.75 4.29 4.43 3ht2A1 GLU 85 HB2 -0.12 0.02 0.13 -0.04 2.09 2.07 3ht2A1 GLU 85 HB3 -0.08 0.05 -0.01 -0.04 1.99 1.90 3ht2A1 GLU 85 HG2 -0.06 0.00 -0.05 -0.04 2.34 2.19 3ht2A1 GLU 85 HG3 -0.08 0.12 -0.27 -0.04 2.34 2.07 3ht2A1 ALA 86 H -0.05 0.17 0.23 -0.55 8.40 8.21 3ht2A1 ALA 86 HA 0.03 0.36 1.05 -0.75 4.34 5.03 3ht2A1 ALA 86 HB3 0.12 -0.02 0.09 -0.04 1.41 1.56 3ht2A1 ILE 87 H 0.07 0.64 0.29 -0.55 8.25 8.70 3ht2A1 ILE 87 HA 0.05 0.16 0.91 -0.75 4.18 4.55 3ht2A1 ILE 87 HB 0.00 -0.06 0.03 -0.04 1.89 1.82 3ht2A1 ILE 87 HG12 -0.02 0.05 -0.13 -0.04 1.49 1.35 3ht2A1 ILE 87 HG13 -0.03 -0.07 -0.69 -0.04 1.21 0.37 3ht2A1 ILE 87 HG23 -0.02 0.01 -0.24 -0.04 0.93 0.64 3ht2A1 ILE 87 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.61 3ht2A1 PHE 88 H 0.18 0.17 0.12 -0.55 8.34 8.26 3ht2A1 PHE 88 HA 0.04 0.33 1.04 -0.75 4.62 5.28 3ht2A1 PHE 88 HB2 0.02 -0.04 0.09 -0.04 3.15 3.17 3ht2A1 PHE 88 HB3 0.00 -0.02 0.16 -0.04 3.06 3.16 3ht2A1 PHE 88 HD2 0.01 0.02 -0.03 -0.04 7.28 7.24 3ht2A1 PHE 88 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.25 3ht2A1 PHE 88 HZ 0.01 -0.06 -0.04 -0.04 7.32 7.19 3ht2A1 ILE 89 H -0.37 0.66 0.24 -0.55 8.25 8.23 3ht2A1 ILE 89 HA -0.35 0.21 0.93 -0.75 4.18 4.21 3ht2A1 ILE 89 HB -0.30 -0.11 0.19 -0.04 1.89 1.62 3ht2A1 ILE 89 HG12 -0.17 0.07 -0.14 -0.04 1.49 1.20 3ht2A1 ILE 89 HG13 -0.13 -0.10 -0.41 -0.04 1.21 0.52 3ht2A1 ILE 89 HG23 -0.38 0.04 -0.05 -0.04 0.93 0.51 3ht2A1 ILE 89 HD13 -0.28 0.00 -0.10 -0.04 0.88 0.46 3ht2A1 PRO 90 HA -0.51 -0.01 0.44 -0.51 4.44 3.86 3ht2A1 PRO 90 HB2 -0.06 0.14 0.02 -0.04 2.28 2.34 3ht2A1 PRO 90 HB3 0.06 -0.02 0.09 -0.04 2.02 2.11 3ht2A1 PRO 90 HG2 -0.12 0.04 -0.01 -0.04 2.03 1.91 3ht2A1 PRO 90 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 3ht2A1 PRO 90 HD2 -0.23 0.12 0.20 -0.04 3.68 3.73 3ht2A1 PRO 90 HD3 -0.30 0.16 0.03 -0.04 3.65 3.50 3ht2A1 ARG 91 H -0.06 0.03 0.14 -0.55 8.46 8.02 3ht2A1 ARG 91 HA -0.14 0.19 0.48 -0.75 4.34 4.12 3ht2A1 ARG 91 HB2 0.01 -0.03 0.11 -0.04 1.90 1.95 3ht2A1 ARG 91 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 3ht2A1 ARG 91 HG2 0.05 -0.05 -0.20 -0.04 1.67 1.43 3ht2A1 ARG 91 HG3 0.05 -0.05 0.05 -0.04 1.67 1.68 3ht2A1 ARG 91 HD2 0.08 0.02 -0.09 -0.04 3.22 3.19 3ht2A1 ARG 91 HD3 0.12 0.07 -0.11 -0.04 3.22 3.25 3ht2A1 GLY 92 H -0.15 0.42 0.27 -0.55 8.43 8.42 3ht2A1 GLY 92 HA2 0.08 -0.07 0.22 -0.51 4.01 3.73 3ht2A1 GLY 92 HA3 -0.03 0.08 0.32 -0.51 4.01 3.88 3ht2A1 GLU 93 H -0.13 0.42 -0.30 -0.55 8.60 8.04 3ht2A1 GLU 93 HA -0.13 0.07 0.50 -0.75 4.29 3.98 3ht2A1 GLU 93 HB2 -0.12 -0.05 -0.01 -0.04 2.09 1.88 3ht2A1 GLU 93 HB3 -0.15 0.05 0.07 -0.04 1.99 1.93 3ht2A1 GLU 93 HG2 -0.10 -0.05 -0.01 -0.04 2.34 2.14 3ht2A1 GLU 93 HG3 -0.07 0.20 -0.20 -0.04 2.34 2.23 3ht2A1 PRO 94 HA -0.02 0.34 0.55 -0.51 4.44 4.80 3ht2A1 PRO 94 HB2 -0.13 -0.13 0.02 -0.04 2.28 2.01 3ht2A1 PRO 94 HB3 -0.10 0.00 -0.04 -0.04 2.02 1.84 3ht2A1 PRO 94 HG2 -0.27 -0.05 0.06 -0.04 2.03 1.73 3ht2A1 PRO 94 HG3 -0.54 0.09 0.04 -0.04 2.03 1.57 3ht2A1 PRO 94 HD2 -0.15 -0.03 0.23 -0.04 3.68 3.68 3ht2A1 PRO 94 HD3 -0.25 0.28 0.36 -0.04 3.65 4.01 3ht2A1 HIS 95 H -0.37 0.54 0.46 -0.55 8.41 8.49 3ht2A1 HIS 95 HA -0.20 0.41 0.87 -0.75 4.63 4.95 3ht2A1 HIS 95 HB2 -0.36 -0.03 0.06 -0.04 3.26 2.89 3ht2A1 HIS 95 HB3 -0.18 0.08 -0.22 -0.04 3.20 2.84 3ht2A1 HIS 95 HD2 -0.39 -0.05 -0.23 -0.04 6.97 6.26 3ht2A1 HIS 95 HE1 -0.81 -0.12 -0.02 -0.04 7.75 6.76 3ht2A1 GLY 96 H -0.30 0.56 0.38 -0.55 8.43 8.52 3ht2A1 GLY 96 HA2 -0.60 0.08 0.41 -0.51 4.01 3.39 3ht2A1 GLY 96 HA3 -0.27 0.07 0.33 -0.51 4.01 3.63 3ht2A1 PHE 97 H -0.08 0.14 0.21 -0.55 8.34 8.05 3ht2A1 PHE 97 HA -0.04 0.42 1.11 -0.75 4.62 5.36 3ht2A1 PHE 97 HB2 0.02 -0.09 -0.05 -0.04 3.15 3.00 3ht2A1 PHE 97 HB3 -0.03 0.08 -0.03 -0.04 3.06 3.05 3ht2A1 PHE 97 HD2 -0.13 0.06 -0.09 -0.04 7.28 7.08 3ht2A1 PHE 97 HE2 -0.23 -0.01 -0.14 -0.04 7.38 6.96 3ht2A1 PHE 97 HZ -0.30 -0.01 -0.15 -0.04 7.32 6.82 3ht2A1 VAL 98 H 0.16 0.62 0.31 -0.55 8.24 8.78 3ht2A1 VAL 98 HA 0.16 0.21 0.62 -0.75 4.13 4.37 3ht2A1 VAL 98 HB 0.16 -0.03 -0.23 -0.04 2.12 1.99 3ht2A1 VAL 98 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 3ht2A1 VAL 98 HG23 0.12 0.01 0.04 -0.04 0.95 1.08 3ht2A1 THR 99 H 0.10 0.70 0.32 -0.55 8.28 8.85 3ht2A1 THR 99 HA 0.05 0.17 0.86 -0.75 4.39 4.72 3ht2A1 THR 99 HB 0.05 0.12 0.07 -0.04 4.32 4.52 3ht2A1 THR 99 HG23 0.08 0.03 -0.19 -0.04 1.22 1.09 3ht2A1 GLY 100 H 0.03 0.14 0.13 -0.55 8.43 8.18 3ht2A1 GLY 100 HA2 0.03 0.16 0.70 -0.51 4.01 4.40 3ht2A1 GLY 100 HA3 0.02 0.07 0.40 -0.51 4.01 3.99 3ht2A1 PRO 101 HA 0.02 0.03 0.60 -0.51 4.44 4.58 3ht2A1 PRO 101 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 3ht2A1 PRO 101 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 3ht2A1 PRO 101 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 3ht2A1 PRO 101 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 3ht2A1 PRO 101 HD2 0.01 0.11 0.23 -0.04 3.68 4.00 3ht2A1 PRO 101 HD3 0.02 0.16 0.23 -0.04 3.65 4.01 3ht2A1 GLY 102 H 0.02 0.12 0.17 -0.55 8.43 8.19 3ht2A1 GLY 102 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 3ht2A1 GLY 102 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 3ht2A1 GLN 103 H 0.03 0.29 -0.42 -0.55 8.47 7.83 3ht2A1 GLN 103 HA 0.03 0.10 0.83 -0.75 4.36 4.57 3ht2A1 GLN 103 HB2 0.02 0.03 -0.10 -0.04 2.15 2.06 3ht2A1 GLN 103 HB3 0.03 -0.08 0.11 -0.04 2.02 2.05 3ht2A1 GLN 103 HG2 0.03 0.29 -0.11 -0.04 2.40 2.57 3ht2A1 GLN 103 HG3 0.02 -0.08 0.05 -0.04 2.39 2.34 3ht2A1 GLN 103 HE21 0.01 0.02 -0.19 -0.04 6.97 6.77 3ht2A1 GLN 103 HE22 0.01 -0.07 -0.05 -0.04 7.69 7.54 3ht2A1 THR 104 H 0.03 0.14 0.25 -0.55 8.28 8.16 3ht2A1 THR 104 HA 0.06 0.43 0.91 -0.75 4.39 5.04 3ht2A1 THR 104 HB 0.04 -0.08 0.02 -0.04 4.32 4.26 3ht2A1 THR 104 HG23 0.05 0.00 -0.15 -0.04 1.22 1.08 3ht2A1 CYS 105 H 0.09 0.52 0.22 -0.55 8.50 8.78 3ht2A1 CYS 105 HA 0.08 0.17 0.86 -0.75 4.58 4.94 3ht2A1 CYS 105 HB2 0.06 0.28 -0.22 -0.04 2.97 3.05 3ht2A1 CYS 105 HB3 0.14 -0.06 -0.03 -0.04 2.97 2.98 3ht2A1 ARG 106 H 0.11 0.64 0.28 -0.55 8.46 8.93 3ht2A1 ARG 106 HA 0.02 0.36 1.09 -0.75 4.34 5.06 3ht2A1 ARG 106 HB2 0.04 -0.02 -0.01 -0.04 1.90 1.86 3ht2A1 ARG 106 HB3 0.06 -0.11 0.16 -0.04 1.80 1.88 3ht2A1 ARG 106 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.55 3ht2A1 ARG 106 HG3 -0.02 0.07 -0.01 -0.04 1.67 1.67 3ht2A1 ARG 106 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.10 3ht2A1 ARG 106 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 3ht2A1 PHE 107 H -0.24 0.70 0.37 -0.55 8.34 8.61 3ht2A1 PHE 107 HA 0.06 -0.02 1.01 -0.75 4.62 4.92 3ht2A1 PHE 107 HB2 -0.02 0.10 -0.12 -0.04 3.15 3.06 3ht2A1 PHE 107 HB3 -0.05 -0.01 -0.23 -0.04 3.06 2.73 3ht2A1 PHE 107 HD2 -0.11 0.02 -0.44 -0.04 7.28 6.71 3ht2A1 PHE 107 HE2 -0.47 0.01 -0.20 -0.04 7.38 6.68 3ht2A1 PHE 107 HZ -0.89 0.01 -0.17 -0.04 7.32 6.23 3ht2A1 LEU 108 H 0.27 0.63 0.42 -0.55 8.37 9.14 3ht2A1 LEU 108 HA 0.12 0.19 0.97 -0.75 4.35 4.87 3ht2A1 LEU 108 HB2 0.21 -0.05 0.20 -0.04 1.64 1.96 3ht2A1 LEU 108 HB3 0.13 0.04 -0.01 -0.04 1.64 1.76 3ht2A1 LEU 108 HG 0.12 -0.05 0.03 -0.04 1.64 1.70 3ht2A1 LEU 108 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 3ht2A1 LEU 108 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 3ht2A1 VAL 109 H 0.24 0.70 0.45 -0.55 8.24 9.09 3ht2A1 VAL 109 HA 0.24 0.26 1.08 -0.75 4.13 4.96 3ht2A1 VAL 109 HB 0.46 -0.05 0.10 -0.04 2.12 2.59 3ht2A1 VAL 109 HG13 0.35 -0.01 -0.22 -0.04 0.97 1.05 3ht2A1 VAL 109 HG23 0.08 -0.00 -0.20 -0.04 0.95 0.79 3ht2A1 VAL 110 H 0.23 0.82 0.40 -0.55 8.24 9.14 3ht2A1 VAL 110 HA 0.20 0.27 1.07 -0.75 4.13 4.92 3ht2A1 VAL 110 HB 0.15 -0.06 0.20 -0.04 2.12 2.37 3ht2A1 VAL 110 HG13 0.09 0.01 -0.06 -0.04 0.97 0.96 3ht2A1 VAL 110 HG23 0.11 -0.01 -0.07 -0.04 0.95 0.94 3ht2A1 ALA 111 H 0.22 0.45 0.30 -0.55 8.40 8.82 3ht2A1 ALA 111 HA 0.32 0.27 0.84 -0.75 4.34 5.02 3ht2A1 ALA 111 HB3 0.23 0.01 -0.08 -0.04 1.41 1.53 3ht2A1 PRO 112 HA 0.14 0.24 0.84 -0.51 4.44 5.15 3ht2A1 PRO 112 HB2 0.02 -0.03 0.07 -0.04 2.28 2.29 3ht2A1 PRO 112 HB3 0.11 -0.01 0.19 -0.04 2.02 2.28 3ht2A1 PRO 112 HG2 0.01 0.18 0.04 -0.04 2.03 2.23 3ht2A1 PRO 112 HG3 0.21 -0.05 0.15 -0.04 2.03 2.29 3ht2A1 PRO 112 HD2 0.33 0.14 0.20 -0.04 3.68 4.31 3ht2A1 PRO 112 HD3 0.26 0.16 0.16 -0.04 3.65 4.19 3ht2A1 CYS 113 H 0.00 0.37 0.02 -0.55 8.50 8.35 3ht2A1 CYS 113 HA -0.08 0.05 0.29 -0.75 4.58 4.09 3ht2A1 CYS 113 HB2 -0.04 0.04 -0.04 -0.04 2.97 2.89 3ht2A1 CYS 113 HB3 -0.06 -0.00 -0.09 -0.04 2.97 2.77 3ht2A1 GLU 114 H -0.07 0.07 -0.13 -0.55 8.60 7.93 3ht2A1 GLU 114 HA -0.13 0.07 0.56 -0.75 4.29 4.03 3ht2A1 GLU 114 HB2 -0.04 -0.01 0.14 -0.04 2.09 2.15 3ht2A1 GLU 114 HB3 -0.05 0.02 -0.01 -0.04 1.99 1.90 3ht2A1 GLU 114 HG2 -0.04 -0.04 -0.03 -0.04 2.34 2.20 3ht2A1 GLU 114 HG3 -0.02 0.00 0.01 -0.04 2.34 2.28 3ht2A1 ARG 115 H -0.27 0.16 0.00 -0.55 8.46 7.80 3ht2A1 ARG 115 HA -1.03 0.19 0.75 -0.75 4.34 3.50 3ht2A1 ARG 115 HB2 -0.65 -0.05 0.07 -0.04 1.90 1.23 3ht2A1 ARG 115 HB3 -1.83 0.02 -0.04 -0.04 1.80 -0.10 3ht2A1 ARG 115 HG2 -1.33 0.03 -0.29 -0.04 1.67 0.04 3ht2A1 ARG 115 HG3 -0.59 0.09 -0.63 -0.04 1.67 0.50 3ht2A1 ARG 115 HD2 -1.94 -0.04 -0.11 -0.04 3.22 1.08 3ht2A1 ARG 115 HD3 -0.61 0.02 -0.14 -0.04 3.22 2.45 3ht2A1 PRO 116 HA 0.01 0.07 0.47 -0.51 4.44 4.47 3ht2A1 PRO 116 HB2 0.11 0.08 -0.01 -0.04 2.28 2.42 3ht2A1 PRO 116 HB3 0.05 -0.02 0.09 -0.04 2.02 2.11 3ht2A1 PRO 116 HG2 0.30 -0.09 -0.01 -0.04 2.03 2.19 3ht2A1 PRO 116 HG3 0.11 0.03 0.04 -0.04 2.03 2.17 3ht2A1 PRO 116 HD2 0.13 0.21 0.04 -0.04 3.68 4.02 3ht2A1 PRO 116 HD3 -0.01 0.05 -0.20 -0.04 3.65 3.45 3ht2A1 PRO 117 HA 0.07 0.05 0.32 -0.51 4.44 4.37 3ht2A1 PRO 117 HB2 -0.01 0.07 0.02 -0.04 2.28 2.32 3ht2A1 PRO 117 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 3ht2A1 PRO 117 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 3ht2A1 PRO 117 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 3ht2A1 PRO 117 HD2 0.03 0.08 0.15 -0.04 3.68 3.90 3ht2A1 PRO 117 HD3 0.02 0.07 0.23 -0.04 3.65 3.93 3ht2A1 VAL 118 H 0.00 0.04 0.16 -0.55 8.24 7.89 3ht2A1 VAL 118 HA -0.13 0.12 0.50 -0.75 4.13 3.87 3ht2A1 VAL 118 HB -0.50 0.04 -0.01 -0.04 2.12 1.60 3ht2A1 VAL 118 HG13 -0.20 -0.00 -0.03 -0.04 0.97 0.69 3ht2A1 VAL 118 HG23 -0.06 -0.02 -0.17 -0.04 0.95 0.66 3ht2A1 ARG 119 H -0.47 0.83 0.41 -0.55 8.46 8.68 3ht2A1 ARG 119 HA -0.27 0.10 0.85 -0.75 4.34 4.27 3ht2A1 ARG 119 HB2 -1.74 0.02 0.13 -0.04 1.90 0.27 3ht2A1 ARG 119 HB3 -0.71 0.04 -0.02 -0.04 1.80 1.07 3ht2A1 ARG 119 HG2 -0.24 0.00 -0.02 -0.04 1.67 1.37 3ht2A1 ARG 119 HG3 -0.34 0.05 -0.12 -0.04 1.67 1.22 3ht2A1 ARG 119 HD2 -0.12 -0.03 -0.05 -0.04 3.22 2.99 3ht2A1 ARG 119 HD3 -0.42 -0.01 -0.06 -0.04 3.22 2.68 3ht2A1 ASN 120 H -0.14 0.12 0.07 -0.55 8.53 8.03 3ht2A1 ASN 120 HA -0.06 0.22 0.77 -0.75 4.76 4.93 3ht2A1 ASN 120 HB2 -0.04 -0.08 0.00 -0.04 2.88 2.72 3ht2A1 ASN 120 HB3 -0.02 0.09 -0.10 -0.04 2.79 2.71 3ht2A1 ASN 120 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 3ht2A1 ASN 120 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.66 3ht2A1 VAL 121 H -0.05 0.62 0.16 -0.55 8.24 8.41 3ht2A1 VAL 121 HA -0.00 0.06 0.43 -0.75 4.13 3.86 3ht2A1 VAL 121 HB -0.38 0.03 0.02 -0.04 2.12 1.75 3ht2A1 VAL 121 HG13 -0.87 -0.02 -0.17 -0.04 0.97 -0.13 3ht2A1 VAL 121 HG23 -0.06 0.01 -0.23 -0.04 0.95 0.62 3ht2A1 PHE 122 H 0.00 0.19 -0.08 -0.55 8.34 7.90 3ht2A1 PHE 122 HA 0.03 0.13 0.80 -0.75 4.62 4.82 3ht2A1 PHE 122 HB2 0.00 -0.01 0.09 -0.04 3.15 3.20 3ht2A1 PHE 122 HB3 0.04 0.01 -0.06 -0.04 3.06 3.02 3ht2A1 PHE 122 HD2 0.00 0.03 -0.01 -0.04 7.28 7.27 3ht2A1 PHE 122 HE2 0.15 0.01 -0.09 -0.04 7.38 7.40 3ht2A1 PHE 122 HZ 0.12 0.10 -0.24 -0.04 7.32 7.25 3ht2A1 LEU 123 H 0.10 0.17 0.07 -0.55 8.37 8.16 3ht2A1 LEU 123 HA 0.05 0.12 0.56 -0.75 4.35 4.33 3ht2A1 LEU 123 HB2 0.04 -0.03 0.08 -0.04 1.64 1.69 3ht2A1 LEU 123 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.59 3ht2A1 LEU 123 HG 0.02 0.09 -0.16 -0.04 1.64 1.55 3ht2A1 LEU 123 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 3ht2A1 LEU 123 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 3ht2A1 SER 124 H 0.04 0.34 0.14 -0.55 8.46 8.44 3ht2A1 SER 124 HA 0.04 0.02 0.48 -0.75 4.49 4.28 3ht2A1 SER 124 HB2 0.05 -0.14 0.05 -0.04 3.95 3.87 3ht2A1 SER 124 HB3 0.07 0.13 -0.25 -0.04 3.93 3.84 3ht2A1 GLU 125 H 0.03 0.11 0.11 -0.55 8.60 8.31 3ht2A1 GLU 125 HA 0.03 0.12 0.55 -0.75 4.29 4.24 3ht2A1 GLU 125 HB2 0.03 -0.05 0.17 -0.04 2.09 2.20 3ht2A1 GLU 125 HB3 0.03 0.03 -0.08 -0.04 1.99 1.93 3ht2A1 GLU 125 HG2 0.02 0.04 0.06 -0.04 2.34 2.43 3ht2A1 GLU 125 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 3ht2A1 ASP 126 H 0.04 0.03 -0.02 -0.55 8.40 7.91 3ht2A1 ASP 126 HA 0.07 0.19 0.70 -0.75 4.63 4.84 3ht2A1 ASP 126 HB2 0.05 0.05 0.10 -0.04 2.71 2.87 3ht2A1 ASP 126 HB3 0.05 -0.03 0.16 -0.04 2.70 2.84 3ht2A1 PRO 127 HA 0.03 0.17 0.30 -0.51 4.44 4.43 3ht2A1 PRO 127 HB2 -0.14 0.09 -0.43 -0.04 2.28 1.76 3ht2A1 PRO 127 HB3 -0.03 0.09 0.02 -0.04 2.02 2.06 3ht2A1 PRO 127 HG2 -0.08 -0.02 -0.01 -0.04 2.03 1.88 3ht2A1 PRO 127 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 3ht2A1 PRO 127 HD2 0.14 -0.00 0.23 -0.04 3.68 4.00 3ht2A1 PRO 127 HD3 0.05 0.35 0.30 -0.04 3.65 4.31 3ht2A1 TYR 128 H 0.22 0.03 -0.37 -0.55 8.29 7.62 3ht2A1 TYR 128 HA 0.03 0.31 0.82 -0.75 4.56 4.97 3ht2A1 TYR 128 HB2 -0.04 -0.05 -0.02 -0.04 3.06 2.91 3ht2A1 TYR 128 HB3 -0.12 0.02 0.05 -0.04 2.98 2.89 3ht2A1 TYR 128 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.08 3ht2A1 TYR 128 HE2 0.03 0.04 -0.09 -0.04 6.85 6.79 3ht2A1 GLU 129 H 0.09 0.44 -0.26 -0.55 8.60 8.32 3ht2A1 GLU 129 HA -0.03 0.02 0.19 -0.75 4.29 3.71 3ht2A1 GLU 129 HB2 0.04 -0.03 0.10 -0.04 2.09 2.16 3ht2A1 GLU 129 HB3 0.05 0.09 -0.02 -0.04 1.99 2.06 3ht2A1 GLU 129 HG2 0.00 0.02 -0.09 -0.04 2.34 2.23 3ht2A1 GLU 129 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.32 3ht2A1 TYR 130 H 0.16 0.20 -0.42 -0.55 8.29 7.68 3ht2A1 TYR 130 HA -0.33 -0.02 0.31 -0.75 4.56 3.76 3ht2A1 TYR 130 HB2 -0.57 -0.04 0.03 -0.04 3.06 2.44 3ht2A1 TYR 130 HB3 -0.13 0.05 0.04 -0.04 2.98 2.89 3ht2A1 TYR 130 HD2 -0.90 -0.02 -0.16 -0.04 7.15 6.04 3ht2A1 TYR 130 HE2 -0.25 0.10 -0.04 -0.04 6.85 6.63 3ht2A1 THR 131 H -0.86 0.46 -0.31 -0.55 8.28 7.03 3ht2A1 THR 131 HA -0.39 0.04 0.24 -0.75 4.39 3.53 3ht2A1 THR 131 HB -0.16 -0.02 0.03 -0.04 4.32 4.12 3ht2A1 THR 131 HG23 -0.78 0.01 -0.02 -0.04 1.22 0.39 3ht2A1 GLN 132 H -0.16 0.42 -0.37 -0.55 8.47 7.81 3ht2A1 GLN 132 HA -0.04 0.22 0.81 -0.75 4.36 4.60 3ht2A1 GLN 132 HB2 -0.04 -0.04 0.09 -0.04 2.15 2.13 3ht2A1 GLN 132 HB3 -0.06 -0.02 -0.04 -0.04 2.02 1.86 3ht2A1 GLN 132 HG2 -0.07 0.18 0.12 -0.04 2.40 2.59 3ht2A1 GLN 132 HG3 -0.04 -0.02 0.07 -0.04 2.39 2.36 3ht2A1 GLN 132 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 3ht2A1 GLN 132 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 3ht2A1 PRO 134 HA -0.01 0.00 0.14 -0.51 4.44 4.06 3ht2A1 PRO 134 HB2 0.01 -0.03 0.00 -0.04 2.28 2.22 3ht2A1 PRO 134 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 3ht2A1 PRO 134 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 3ht2A1 PRO 134 HG3 -0.00 0.04 0.19 -0.04 2.03 2.22 3ht2A1 PRO 134 HD2 -0.00 -0.06 -0.13 -0.04 3.68 3.45 3ht2A1 PRO 134 HD3 -0.01 0.22 -0.57 -0.04 3.65 3.24 3ht2A1 GLU 135 H 0.02 0.19 0.13 -0.55 8.60 8.40 3ht2A1 GLU 135 HA 0.08 0.10 0.46 -0.75 4.29 4.17 3ht2A1 GLU 135 HB2 0.18 -0.02 0.11 -0.04 2.09 2.32 3ht2A1 GLU 135 HB3 0.37 0.06 0.02 -0.04 1.99 2.39 3ht2A1 GLU 135 HG2 0.17 0.03 0.03 -0.04 2.34 2.54 3ht2A1 GLU 135 HG3 0.09 0.01 0.05 -0.04 2.34 2.46 3ht2A1 TYR 136 H -0.15 0.11 -0.09 -0.55 8.29 7.61 3ht2A1 TYR 136 HA -0.04 0.10 0.51 -0.75 4.56 4.38 3ht2A1 TYR 136 HB2 -1.04 -0.06 0.06 -0.04 3.06 1.98 3ht2A1 TYR 136 HB3 -0.33 0.11 0.13 -0.04 2.98 2.85 3ht2A1 TYR 136 HD2 0.03 0.01 -0.10 -0.04 7.15 7.04 3ht2A1 TYR 136 HE2 0.05 0.02 -0.09 -0.04 6.85 6.79 3ht2A1 THR 137 H 0.01 0.08 -0.17 -0.55 8.28 7.64 3ht2A1 THR 137 HA -0.21 0.07 0.27 -0.75 4.39 3.76 3ht2A1 THR 137 HB -0.04 0.02 -0.01 -0.04 4.32 4.26 3ht2A1 THR 137 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 3ht2A1 SER 138 H -0.05 0.40 -0.49 -0.55 8.46 7.78 3ht2A1 SER 138 HA -0.05 0.15 0.43 -0.75 4.49 4.27 3ht2A1 SER 138 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.88 3ht2A1 SER 138 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 3ht2A1 LEU 139 H -0.09 0.35 -0.32 -0.55 8.37 7.75 3ht2A1 LEU 139 HA -0.05 0.13 0.28 -0.75 4.35 3.96 3ht2A1 LEU 139 HB2 -0.19 0.15 -0.01 -0.04 1.64 1.55 3ht2A1 LEU 139 HB3 -0.06 -0.08 -0.24 -0.04 1.64 1.22 3ht2A1 LEU 139 HG 0.07 0.29 0.12 -0.04 1.64 2.08 3ht2A1 LEU 139 HD13 0.19 -0.05 -0.09 -0.04 0.93 0.95 3ht2A1 LEU 139 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 3ht2A1 LEU 140 H -0.22 0.31 -0.42 -0.55 8.37 7.50 3ht2A1 LEU 140 HA -0.12 -0.00 0.31 -0.75 4.35 3.79 3ht2A1 LEU 140 HB2 -0.14 0.25 0.02 -0.04 1.64 1.73 3ht2A1 LEU 140 HB3 -0.10 -0.08 0.03 -0.04 1.64 1.45 3ht2A1 LEU 140 HG -0.55 0.10 -0.08 -0.04 1.64 1.07 3ht2A1 LEU 140 HD13 -0.14 -0.02 -0.06 -0.04 0.93 0.68 3ht2A1 LEU 140 HD23 -0.21 -0.02 -0.15 -0.04 0.89 0.47 3ht2A1 GLU 141 H -0.07 0.29 -0.90 -0.55 8.60 7.37 3ht2A1 GLU 141 HA -0.04 0.14 0.13 -0.75 4.29 3.76 3ht2A1 GLU 141 HB2 -0.03 0.04 0.27 -0.04 2.09 2.33 3ht2A1 GLU 141 HB3 -0.03 -0.08 0.09 -0.04 1.99 1.92 3ht2A1 GLU 141 HG2 -0.04 0.15 -0.38 -0.04 2.34 2.04 3ht2A1 GLU 141 HG3 -0.03 -0.09 0.00 -0.04 2.34 2.19