============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 27 1.000 -28.582 8.422 0.309 -99.200 -91.000 PHE 29 1.000 -24.042 11.399 -2.757 -99.200 -91.000 TYR 32 0.840 -32.386 9.674 -3.036 -99.200 -91.000 TRP 36 1.040 -23.867 21.858 1.402 -99.200 -91.000 TRP6 36 1.020 -23.009 20.778 3.319 -99.200 -91.000 TRP 47 1.040 -31.598 26.149 -1.034 -99.200 -91.000 TRP6 47 1.020 -31.374 27.814 -2.698 -99.200 -91.000 TYR 57 0.840 -31.956 20.531 -13.354 -99.200 -91.000 TYR 60 0.840 -23.865 28.305 -5.653 -99.200 -91.000 PHE 68 1.000 -21.089 30.221 1.873 -99.200 -91.000 TYR 80 0.840 -16.482 16.881 -1.468 -99.200 -91.000 TYR 94 0.840 -23.199 26.758 7.122 -99.200 -91.000 PHE 95 1.000 -29.205 21.293 10.658 -99.200 -91.000 TYR 100 0.840 -35.334 9.620 -7.409 -99.200 -91.000 PHE 102 1.000 -39.052 12.642 -7.836 -99.200 -91.000 TRP 103 1.040 -33.430 13.228 -13.865 -99.200 -91.000 TRP6 103 1.020 -31.180 13.611 -14.484 -99.200 -91.000 TYR 106 0.840 -43.159 16.326 -6.419 -99.200 -91.000 TYR 107 0.840 -38.229 21.721 -8.721 -99.200 -91.000 PHE 110 1.000 -34.402 20.343 0.680 -99.200 -91.000 TRP 113 1.040 -33.713 17.489 6.677 -99.200 -91.000 TRP6 113 1.020 -33.379 19.827 6.675 -99.200 -91.000 PHE 132 1.000 -12.464 32.445 39.102 -99.200 -91.000 TYR 152 0.840 -17.807 29.161 27.885 -99.200 -91.000 PHE 153 1.000 -16.065 33.313 20.391 -99.200 -91.000 TRP 161 1.040 -20.725 18.817 39.042 -99.200 -91.000 TRP6 161 1.020 -19.664 20.169 40.656 -99.200 -91.000 HIS 171 0.900 -30.559 23.256 36.290 -99.200 -91.000 PHE 173 1.000 -29.034 26.902 36.657 -99.200 -91.000 TYR 183 0.840 -21.006 32.240 24.102 -99.200 -91.000 TYR 201 0.840 -19.901 16.559 46.945 -99.200 -91.000 HIS 207 0.900 -13.784 26.471 25.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h42H1 GLU 1 HA 0.03 -0.07 0.19 -0.75 4.29 3.68 3h42H1 GLU 1 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 3h42H1 GLU 1 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 3h42H1 GLU 1 HG2 0.02 -0.05 -0.05 -0.04 2.34 2.22 3h42H1 GLU 1 HG3 0.03 0.08 -0.38 -0.04 2.34 2.03 3h42H1 VAL 2 H 0.02 0.02 0.10 -0.55 8.24 7.84 3h42H1 VAL 2 HA 0.13 0.12 0.59 -0.75 4.13 4.22 3h42H1 VAL 2 HB -0.06 -0.02 0.10 -0.04 2.12 2.10 3h42H1 VAL 2 HG13 -0.34 -0.02 -0.18 -0.04 0.97 0.38 3h42H1 VAL 2 HG23 -0.01 0.00 -0.00 -0.04 0.95 0.90 3h42H1 GLN 3 H 0.18 0.45 0.34 -0.55 8.47 8.90 3h42H1 GLN 3 HA 0.04 0.10 0.82 -0.75 4.36 4.56 3h42H1 GLN 3 HB2 0.04 0.13 -0.44 -0.04 2.15 1.84 3h42H1 GLN 3 HB3 0.05 -0.03 -0.05 -0.04 2.02 1.96 3h42H1 GLN 3 HG2 0.03 -0.05 -0.27 -0.04 2.40 2.07 3h42H1 GLN 3 HG3 0.04 -0.02 0.03 -0.04 2.39 2.39 3h42H1 GLN 3 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 3h42H1 GLN 3 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 3h42H1 LEU 4 H 0.05 0.29 0.16 -0.55 8.37 8.32 3h42H1 LEU 4 HA 0.04 0.36 0.88 -0.75 4.35 4.88 3h42H1 LEU 4 HB2 0.03 0.01 -0.15 -0.04 1.64 1.49 3h42H1 LEU 4 HB3 -0.01 -0.07 -0.12 -0.04 1.64 1.40 3h42H1 LEU 4 HG 0.01 -0.04 -0.51 -0.04 1.64 1.06 3h42H1 LEU 4 HD13 -0.12 -0.03 -0.36 -0.04 0.93 0.39 3h42H1 LEU 4 HD23 0.16 0.03 -0.11 -0.04 0.89 0.93 3h42H1 VAL 5 H 0.00 0.56 0.21 -0.55 8.24 8.47 3h42H1 VAL 5 HA 0.05 0.08 1.09 -0.75 4.13 4.61 3h42H1 VAL 5 HB 0.01 -0.01 0.19 -0.04 2.12 2.27 3h42H1 VAL 5 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 3h42H1 VAL 5 HG23 0.02 0.01 -0.18 -0.04 0.95 0.77 3h42H1 GLU 6 H 0.09 0.02 0.20 -0.55 8.60 8.36 3h42H1 GLU 6 HA 0.13 0.27 1.08 -0.75 4.29 5.01 3h42H1 GLU 6 HB2 0.33 0.13 0.11 -0.04 2.09 2.62 3h42H1 GLU 6 HB3 0.19 -0.10 0.11 -0.04 1.99 2.15 3h42H1 GLU 6 HG2 0.12 0.11 -0.15 -0.04 2.34 2.38 3h42H1 GLU 6 HG3 0.22 0.25 0.10 -0.04 2.34 2.86 3h42H1 SER 7 H 0.14 0.70 0.46 -0.55 8.46 9.21 3h42H1 SER 7 HA 0.04 0.10 0.67 -0.75 4.49 4.54 3h42H1 SER 7 HB2 0.02 -0.05 0.18 -0.04 3.95 4.06 3h42H1 SER 7 HB3 0.03 0.10 -0.14 -0.04 3.93 3.88 3h42H1 GLY 8 H -0.01 0.19 0.22 -0.55 8.43 8.28 3h42H1 GLY 8 HA2 -0.03 0.04 0.39 -0.51 4.01 3.90 3h42H1 GLY 8 HA3 -0.04 0.25 0.86 -0.51 4.01 4.57 3h42H1 GLY 9 H -0.03 -0.09 -0.09 -0.55 8.43 7.67 3h42H1 GLY 9 HA2 -0.12 0.03 0.29 -0.51 4.01 3.70 3h42H1 GLY 9 HA3 -0.05 0.09 0.27 -0.51 4.01 3.80 3h42H1 GLY 10 H -0.07 0.24 0.41 -0.55 8.43 8.46 3h42H1 GLY 10 HA2 -0.05 0.02 0.37 -0.51 4.01 3.84 3h42H1 GLY 10 HA3 -0.05 0.13 0.48 -0.51 4.01 4.06 3h42H1 LEU 11 H -0.03 0.18 0.22 -0.55 8.37 8.19 3h42H1 LEU 11 HA 0.01 0.21 1.00 -0.75 4.35 4.82 3h42H1 LEU 11 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 3h42H1 LEU 11 HB3 0.02 -0.01 0.17 -0.04 1.64 1.78 3h42H1 LEU 11 HG 0.09 0.02 -0.24 -0.04 1.64 1.46 3h42H1 LEU 11 HD13 0.15 0.04 -0.01 -0.04 0.93 1.07 3h42H1 LEU 11 HD23 0.17 0.03 -0.07 -0.04 0.89 0.98 3h42H1 VAL 12 H 0.03 0.64 0.39 -0.55 8.24 8.75 3h42H1 VAL 12 HA 0.01 0.12 0.72 -0.75 4.13 4.21 3h42H1 VAL 12 HB -0.03 0.06 -0.24 -0.04 2.12 1.88 3h42H1 VAL 12 HG13 -0.02 0.01 -0.27 -0.04 0.97 0.65 3h42H1 VAL 12 HG23 -0.02 0.05 -0.03 -0.04 0.95 0.91 3h42H1 LYS 13 H 0.01 0.10 0.11 -0.55 8.42 8.08 3h42H1 LYS 13 HA 0.03 0.38 0.71 -0.75 4.32 4.69 3h42H1 LYS 13 HB2 0.01 -0.05 0.02 -0.04 1.87 1.81 3h42H1 LYS 13 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 3h42H1 LYS 13 HG2 0.03 0.19 -0.10 -0.04 1.46 1.54 3h42H1 LYS 13 HG3 0.02 -0.08 -0.02 -0.04 1.46 1.34 3h42H1 LYS 13 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 3h42H1 LYS 13 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 3h42H1 LYS 13 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 3h42H1 LYS 13 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3h42H1 PRO 14 HA 0.02 0.12 0.25 -0.51 4.44 4.32 3h42H1 PRO 14 HB2 0.01 0.04 0.01 -0.04 2.28 2.29 3h42H1 PRO 14 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 3h42H1 PRO 14 HG2 0.01 0.02 0.00 -0.04 2.03 2.02 3h42H1 PRO 14 HG3 0.03 -0.01 -0.12 -0.04 2.03 1.88 3h42H1 PRO 14 HD2 0.01 0.13 0.03 -0.04 3.68 3.82 3h42H1 PRO 14 HD3 0.03 0.16 -0.44 -0.04 3.65 3.35 3h42H1 GLY 15 H 0.02 0.83 0.18 -0.55 8.43 8.91 3h42H1 GLY 15 HA2 0.01 -0.03 0.34 -0.51 4.01 3.81 3h42H1 GLY 15 HA3 0.00 0.10 0.61 -0.51 4.01 4.22 3h42H1 GLY 16 H 0.00 0.42 -0.29 -0.55 8.43 8.02 3h42H1 GLY 16 HA2 -0.02 0.10 0.50 -0.51 4.01 4.09 3h42H1 GLY 16 HA3 -0.01 0.05 0.31 -0.51 4.01 3.84 3h42H1 SER 17 H -0.04 0.21 0.21 -0.55 8.46 8.29 3h42H1 SER 17 HA -0.08 0.35 1.04 -0.75 4.49 5.05 3h42H1 SER 17 HB2 -0.06 -0.06 0.04 -0.04 3.95 3.84 3h42H1 SER 17 HB3 -0.08 0.07 0.05 -0.04 3.93 3.92 3h42H1 LEU 18 H -0.18 0.59 0.36 -0.55 8.37 8.60 3h42H1 LEU 18 HA -0.12 0.14 0.69 -0.75 4.35 4.30 3h42H1 LEU 18 HB2 -0.23 -0.05 -0.08 -0.04 1.64 1.24 3h42H1 LEU 18 HB3 -0.24 0.01 -0.14 -0.04 1.64 1.22 3h42H1 LEU 18 HG -0.10 0.04 -0.21 -0.04 1.64 1.32 3h42H1 LEU 18 HD13 -0.15 -0.02 -0.16 -0.04 0.93 0.57 3h42H1 LEU 18 HD23 -0.10 0.06 0.04 -0.04 0.89 0.84 3h42H1 ARG 19 H -0.13 0.26 0.13 -0.55 8.46 8.17 3h42H1 ARG 19 HA -0.20 0.27 1.13 -0.75 4.34 4.79 3h42H1 ARG 19 HB2 -0.11 -0.02 -0.05 -0.04 1.90 1.68 3h42H1 ARG 19 HB3 -0.09 -0.01 0.14 -0.04 1.80 1.80 3h42H1 ARG 19 HG2 -0.03 0.00 -0.26 -0.04 1.67 1.34 3h42H1 ARG 19 HG3 -0.07 0.03 -0.12 -0.04 1.67 1.46 3h42H1 ARG 19 HD2 -0.11 -0.01 -0.07 -0.04 3.22 2.99 3h42H1 ARG 19 HD3 -0.12 -0.01 -0.07 -0.04 3.22 2.98 3h42H1 LEU 20 H -0.31 0.58 0.26 -0.55 8.37 8.36 3h42H1 LEU 20 HA -0.10 0.26 0.89 -0.75 4.35 4.65 3h42H1 LEU 20 HB2 -0.80 -0.12 0.05 -0.04 1.64 0.73 3h42H1 LEU 20 HB3 -0.25 0.04 0.06 -0.04 1.64 1.45 3h42H1 LEU 20 HG -0.59 0.03 -0.08 -0.04 1.64 0.97 3h42H1 LEU 20 HD13 -0.84 -0.01 -0.11 -0.04 0.93 -0.08 3h42H1 LEU 20 HD23 -0.27 0.01 -0.35 -0.04 0.89 0.23 3h42H1 SER 21 H 0.11 0.61 0.42 -0.55 8.46 9.06 3h42H1 SER 21 HA 0.28 0.32 0.99 -0.75 4.49 5.33 3h42H1 SER 21 HB2 0.11 -0.05 0.03 -0.04 3.95 4.00 3h42H1 SER 21 HB3 0.14 -0.01 0.05 -0.04 3.93 4.06 3h42H1 CYS 22 H 0.00 0.43 0.28 -0.55 8.50 8.67 3h42H1 CYS 22 HA 0.05 0.17 0.69 -0.75 4.58 4.73 3h42H1 CYS 22 HB2 -0.12 0.02 -0.16 -0.04 2.97 2.67 3h42H1 CYS 22 HB3 -0.15 -0.03 0.08 -0.04 2.97 2.83 3h42H1 ALA 23 H -0.03 0.59 0.25 -0.55 8.40 8.66 3h42H1 ALA 23 HA -0.20 0.30 1.12 -0.75 4.34 4.80 3h42H1 ALA 23 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 3h42H1 ALA 24 H -0.39 0.70 0.41 -0.55 8.40 8.58 3h42H1 ALA 24 HA -0.00 0.29 1.07 -0.75 4.34 4.95 3h42H1 ALA 24 HB3 -0.31 -0.04 0.04 -0.04 1.41 1.05 3h42H1 SER 25 H 0.10 0.59 0.41 -0.55 8.46 9.01 3h42H1 SER 25 HA -0.13 0.05 0.60 -0.75 4.49 4.26 3h42H1 SER 25 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 3h42H1 SER 25 HB3 -0.06 0.10 -0.10 -0.04 3.93 3.83 3h42H1 GLY 26 H -0.02 0.14 0.17 -0.55 8.43 8.17 3h42H1 GLY 26 HA2 0.05 0.03 0.28 -0.51 4.01 3.86 3h42H1 GLY 26 HA3 0.10 0.40 0.34 -0.51 4.01 4.35 3h42H1 PHE 27 H -0.10 0.15 -0.21 -0.55 8.34 7.63 3h42H1 PHE 27 HA 0.01 0.16 0.50 -0.75 4.62 4.54 3h42H1 PHE 27 HB2 -0.09 -0.07 0.04 -0.04 3.15 2.99 3h42H1 PHE 27 HB3 -0.08 0.14 -0.27 -0.04 3.06 2.81 3h42H1 PHE 27 HD2 -0.25 0.08 -0.32 -0.04 7.28 6.76 3h42H1 PHE 27 HE2 -0.19 0.08 -0.12 -0.04 7.38 7.12 3h42H1 PHE 27 HZ 0.05 0.02 -0.14 -0.04 7.32 7.21 3h42H1 THR 28 H 0.28 0.20 0.04 -0.55 8.28 8.26 3h42H1 THR 28 HA 0.02 0.12 0.49 -0.75 4.39 4.27 3h42H1 THR 28 HB 0.29 0.01 0.19 -0.04 4.32 4.77 3h42H1 THR 28 HG23 0.10 -0.02 -0.02 -0.04 1.22 1.24 3h42H1 PHE 29 H -0.16 0.42 0.24 -0.55 8.34 8.29 3h42H1 PHE 29 HA -0.30 0.04 0.16 -0.75 4.62 3.77 3h42H1 PHE 29 HB2 -0.57 0.08 0.09 -0.04 3.15 2.72 3h42H1 PHE 29 HB3 -0.22 0.02 0.14 -0.04 3.06 2.96 3h42H1 PHE 29 HD2 -0.17 -0.01 -0.07 -0.04 7.28 6.99 3h42H1 PHE 29 HE2 -0.09 -0.04 -0.23 -0.04 7.38 6.98 3h42H1 PHE 29 HZ -0.14 0.02 -0.41 -0.04 7.32 6.75 3h42H1 SER 30 H 0.05 0.07 -0.30 -0.55 8.46 7.73 3h42H1 SER 30 HA -0.14 0.16 0.32 -0.75 4.49 4.07 3h42H1 SER 30 HB2 0.03 -0.01 0.02 -0.04 3.95 3.95 3h42H1 SER 30 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 3h42H1 SER 31 H 0.06 0.42 -0.36 -0.55 8.46 8.03 3h42H1 SER 31 HA -0.21 0.17 0.94 -0.75 4.49 4.63 3h42H1 SER 31 HB2 0.10 0.08 0.08 -0.04 3.95 4.17 3h42H1 SER 31 HB3 -0.19 -0.04 0.19 -0.04 3.93 3.85 3h42H1 TYR 32 H -0.09 0.53 -0.09 -0.55 8.29 8.09 3h42H1 TYR 32 HA -0.38 -0.03 1.09 -0.75 4.56 4.48 3h42H1 TYR 32 HB2 0.01 0.07 0.03 -0.04 3.06 3.13 3h42H1 TYR 32 HB3 -0.12 0.14 -0.08 -0.04 2.98 2.88 3h42H1 TYR 32 HD2 0.06 0.08 -0.30 -0.04 7.15 6.94 3h42H1 TYR 32 HE2 0.14 -0.04 -0.08 -0.04 6.85 6.83 3h42H1 SER 33 H -0.32 0.34 0.27 -0.55 8.46 8.20 3h42H1 SER 33 HA -0.27 0.13 0.77 -0.75 4.49 4.37 3h42H1 SER 33 HB2 -0.20 0.10 0.04 -0.04 3.95 3.86 3h42H1 SER 33 HB3 -0.18 0.07 -0.02 -0.04 3.93 3.75 3h42H1 MET 34 H -0.19 0.67 0.35 -0.55 8.47 8.75 3h42H1 MET 34 HA -0.29 0.23 0.95 -0.75 4.52 4.65 3h42H1 MET 34 HB2 -0.17 0.00 0.02 -0.04 2.15 1.95 3h42H1 MET 34 HB3 -0.28 -0.03 -0.00 -0.04 2.03 1.68 3h42H1 MET 34 HG2 -0.33 0.08 -0.49 -0.04 2.63 1.86 3h42H1 MET 34 HG3 -0.06 -0.02 -0.18 -0.04 2.56 2.26 3h42H1 MET 34 HE3 -0.15 -0.01 -0.18 -0.04 2.10 1.71 3h42H1 ASN 35 H -0.49 0.32 0.32 -0.55 8.53 8.14 3h42H1 ASN 35 HA -0.13 0.22 1.10 -0.75 4.76 5.20 3h42H1 ASN 35 HB2 -0.81 -0.04 -0.06 -0.04 2.88 1.93 3h42H1 ASN 35 HB3 -0.11 0.04 0.01 -0.04 2.79 2.68 3h42H1 ASN 35 HD21 -0.58 -0.06 -0.44 -0.04 7.03 5.91 3h42H1 ASN 35 HD22 -0.85 0.48 -0.23 -0.04 7.74 7.10 3h42H1 TRP 36 H 0.14 0.57 0.36 -0.55 7.97 8.49 3h42H1 TRP 36 HA 0.03 0.38 1.08 -0.75 4.62 5.35 3h42H1 TRP 36 HB2 0.01 -0.10 0.14 -0.04 3.23 3.24 3h42H1 TRP 36 HB3 0.14 0.05 -0.03 -0.04 3.23 3.35 3h42H1 TRP 36 HD1 0.01 -0.04 -0.16 -0.04 7.22 6.99 3h42H1 TRP 36 HE1 0.02 0.16 -0.41 -0.04 10.20 9.93 3h42H1 TRP 36 HE3 0.16 0.11 -0.31 -0.04 7.59 7.52 3h42H1 TRP 36 HZ2 -0.01 0.07 -0.60 -0.04 7.44 6.86 3h42H1 TRP 36 HZ3 0.07 0.01 -0.30 -0.04 7.13 6.87 3h42H1 TRP 36 HH2 0.00 0.11 -0.40 -0.04 7.19 6.85 3h42H1 VAL 37 H 0.33 0.79 0.29 -0.55 8.24 9.10 3h42H1 VAL 37 HA 0.25 0.13 0.92 -0.75 4.13 4.68 3h42H1 VAL 37 HB 0.46 -0.01 -0.02 -0.04 2.12 2.51 3h42H1 VAL 37 HG13 0.46 0.01 -0.25 -0.04 0.97 1.15 3h42H1 VAL 37 HG23 0.25 -0.02 -0.29 -0.04 0.95 0.85 3h42H1 ARG 38 H 0.13 0.68 0.32 -0.55 8.46 9.04 3h42H1 ARG 38 HA -0.01 0.34 1.22 -0.75 4.34 5.14 3h42H1 ARG 38 HB2 -0.84 0.07 -0.09 -0.04 1.90 1.00 3h42H1 ARG 38 HB3 -0.62 -0.10 -0.15 -0.04 1.80 0.88 3h42H1 ARG 38 HG2 -0.05 0.03 -0.01 -0.04 1.67 1.60 3h42H1 ARG 38 HG3 -0.10 -0.01 -0.32 -0.04 1.67 1.21 3h42H1 ARG 38 HD2 -0.20 0.12 -0.20 -0.04 3.22 2.90 3h42H1 ARG 38 HD3 -0.10 -0.06 -0.14 -0.04 3.22 2.88 3h42H1 GLN 39 H -0.04 0.53 0.19 -0.55 8.47 8.61 3h42H1 GLN 39 HA 0.09 0.25 0.78 -0.75 4.36 4.72 3h42H1 GLN 39 HB2 0.29 -0.05 -0.28 -0.04 2.15 2.06 3h42H1 GLN 39 HB3 0.27 -0.08 0.05 -0.04 2.02 2.23 3h42H1 GLN 39 HG2 0.11 -0.03 -0.28 -0.04 2.40 2.16 3h42H1 GLN 39 HG3 0.10 0.16 -0.36 -0.04 2.39 2.25 3h42H1 GLN 39 HE21 0.02 -0.11 -0.03 -0.04 6.97 6.81 3h42H1 GLN 39 HE22 0.05 0.51 0.10 -0.04 7.69 8.31 3h42H1 ALA 40 H 0.04 0.16 0.07 -0.55 8.40 8.13 3h42H1 ALA 40 HA 0.05 0.17 0.69 -0.75 4.34 4.49 3h42H1 ALA 40 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 3h42H1 PRO 41 HA 0.06 -0.02 0.33 -0.51 4.44 4.30 3h42H1 PRO 41 HB2 0.07 0.03 0.08 -0.04 2.28 2.42 3h42H1 PRO 41 HB3 0.06 0.01 0.07 -0.04 2.02 2.11 3h42H1 PRO 41 HG2 0.07 0.03 0.04 -0.04 2.03 2.14 3h42H1 PRO 41 HG3 0.05 0.02 0.05 -0.04 2.03 2.11 3h42H1 PRO 41 HD2 0.07 0.13 0.14 -0.04 3.68 3.98 3h42H1 PRO 41 HD3 0.06 0.14 0.18 -0.04 3.65 3.99 3h42H1 GLY 42 H 0.05 0.10 0.17 -0.55 8.43 8.21 3h42H1 GLY 42 HA2 0.04 -0.03 0.35 -0.51 4.01 3.87 3h42H1 GLY 42 HA3 0.05 0.06 0.52 -0.51 4.01 4.13 3h42H1 LYS 43 H 0.05 0.45 -0.12 -0.55 8.42 8.25 3h42H1 LYS 43 HA 0.04 0.17 0.93 -0.75 4.32 4.70 3h42H1 LYS 43 HB2 0.05 0.05 0.02 -0.04 1.87 1.95 3h42H1 LYS 43 HB3 0.04 -0.18 0.16 -0.04 1.79 1.77 3h42H1 LYS 43 HG2 0.05 0.19 -0.52 -0.04 1.46 1.14 3h42H1 LYS 43 HG3 0.04 -0.05 -0.11 -0.04 1.46 1.30 3h42H1 LYS 43 HD2 0.03 -0.08 -0.00 -0.04 1.69 1.60 3h42H1 LYS 43 HD3 0.04 0.17 -0.17 -0.04 1.68 1.68 3h42H1 LYS 43 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.90 3h42H1 LYS 43 HE3 0.04 0.06 -0.08 -0.04 2.99 2.96 3h42H1 GLY 44 H 0.04 0.08 0.13 -0.55 8.43 8.14 3h42H1 GLY 44 HA2 0.04 0.10 0.55 -0.51 4.01 4.19 3h42H1 GLY 44 HA3 0.04 0.02 0.33 -0.51 4.01 3.89 3h42H1 LEU 45 H 0.05 0.06 0.15 -0.55 8.37 8.09 3h42H1 LEU 45 HA 0.15 0.21 0.58 -0.75 4.35 4.53 3h42H1 LEU 45 HB2 0.11 -0.05 0.08 -0.04 1.64 1.74 3h42H1 LEU 45 HB3 0.24 -0.02 -0.04 -0.04 1.64 1.77 3h42H1 LEU 45 HG 0.00 -0.02 0.05 -0.04 1.64 1.63 3h42H1 LEU 45 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.78 3h42H1 LEU 45 HD23 0.05 0.02 -0.12 -0.04 0.89 0.80 3h42H1 GLU 46 H 0.18 0.63 0.31 -0.55 8.60 9.17 3h42H1 GLU 46 HA 0.17 0.09 0.84 -0.75 4.29 4.64 3h42H1 GLU 46 HB2 0.08 0.05 -0.09 -0.04 2.09 2.10 3h42H1 GLU 46 HB3 0.07 -0.01 0.10 -0.04 1.99 2.11 3h42H1 GLU 46 HG2 0.09 0.17 -0.23 -0.04 2.34 2.33 3h42H1 GLU 46 HG3 0.10 -0.04 0.04 -0.04 2.34 2.41 3h42H1 TRP 47 H 0.37 0.14 0.08 -0.55 7.97 8.01 3h42H1 TRP 47 HA 0.18 0.07 0.64 -0.75 4.62 4.75 3h42H1 TRP 47 HB2 0.12 0.02 0.05 -0.04 3.23 3.38 3h42H1 TRP 47 HB3 0.08 -0.02 0.09 -0.04 3.23 3.34 3h42H1 TRP 47 HD1 0.21 0.04 -0.05 -0.04 7.22 7.37 3h42H1 TRP 47 HE1 0.05 0.03 -0.46 -0.04 10.20 9.78 3h42H1 TRP 47 HE3 0.05 -0.01 -0.12 -0.04 7.59 7.46 3h42H1 TRP 47 HZ2 -0.01 -0.03 -0.32 -0.04 7.44 7.03 3h42H1 TRP 47 HZ3 0.04 0.01 -0.24 -0.04 7.13 6.90 3h42H1 TRP 47 HH2 0.02 0.00 -0.45 -0.04 7.19 6.72 3h42H1 VAL 48 H -0.29 0.61 0.45 -0.55 8.24 8.45 3h42H1 VAL 48 HA -0.36 0.12 0.88 -0.75 4.13 4.01 3h42H1 VAL 48 HB 0.11 0.05 0.03 -0.04 2.12 2.27 3h42H1 VAL 48 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 3h42H1 VAL 48 HG23 0.07 0.02 -0.15 -0.04 0.95 0.84 3h42H1 SER 49 H -0.49 0.37 0.37 -0.55 8.46 8.16 3h42H1 SER 49 HA -0.53 0.22 0.76 -0.75 4.49 4.19 3h42H1 SER 49 HB2 0.01 0.10 -0.26 -0.04 3.95 3.76 3h42H1 SER 49 HB3 0.16 -0.09 -0.08 -0.04 3.93 3.88 3h42H1 SER 50 H 0.10 0.48 0.35 -0.55 8.46 8.84 3h42H1 SER 50 HA 0.10 0.28 1.08 -0.75 4.49 5.20 3h42H1 SER 50 HB2 0.29 -0.07 -0.02 -0.04 3.95 4.11 3h42H1 SER 50 HB3 0.09 0.01 -0.06 -0.04 3.93 3.94 3h42H1 ILE 51 H -0.04 0.72 0.35 -0.55 8.25 8.72 3h42H1 ILE 51 HA 0.01 0.34 0.96 -0.75 4.18 4.74 3h42H1 ILE 51 HB 0.03 0.01 -0.13 -0.04 1.89 1.76 3h42H1 ILE 51 HG12 -0.02 0.14 -0.12 -0.04 1.49 1.45 3h42H1 ILE 51 HG13 0.02 0.04 0.11 -0.04 1.21 1.34 3h42H1 ILE 51 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.82 3h42H1 ILE 51 HD13 0.06 0.00 -0.13 -0.04 0.88 0.78 3h42H1 SER 52 H 0.00 0.48 0.27 -0.55 8.46 8.67 3h42H1 SER 52 HA -0.21 0.09 0.47 -0.75 4.49 4.09 3h42H1 SER 52 HB2 -0.28 -0.05 0.17 -0.04 3.95 3.75 3h42H1 SER 52 HB3 0.01 0.11 0.14 -0.04 3.93 4.15 3h42H1 SER 53 H -0.46 0.07 0.08 -0.55 8.46 7.60 3h42H1 SER 53 HA -0.30 0.29 0.22 -0.75 4.49 3.95 3h42H1 SER 53 HB2 -0.26 0.43 -0.06 -0.04 3.95 4.03 3h42H1 SER 53 HB3 -0.44 -0.09 -0.38 -0.04 3.93 2.98 3h42H1 SER 54 H -0.22 -0.07 -0.17 -0.55 8.46 7.45 3h42H1 SER 54 HA -0.00 0.28 0.89 -0.75 4.49 4.90 3h42H1 SER 54 HB2 0.12 0.06 0.15 -0.04 3.95 4.25 3h42H1 SER 54 HB3 0.17 0.05 0.03 -0.04 3.93 4.14 3h42H1 SER 55 H -0.06 0.37 -0.46 -0.55 8.46 7.77 3h42H1 SER 55 HA 0.01 0.05 0.25 -0.75 4.49 4.04 3h42H1 SER 55 HB2 0.03 0.23 0.07 -0.04 3.95 4.25 3h42H1 SER 55 HB3 0.04 -0.01 0.16 -0.04 3.93 4.08 3h42H1 SER 56 H 0.02 -0.11 -0.36 -0.55 8.46 7.47 3h42H1 SER 56 HA -0.02 0.25 0.60 -0.75 4.49 4.57 3h42H1 SER 56 HB2 -0.08 0.05 0.07 -0.04 3.95 3.94 3h42H1 SER 56 HB3 0.05 0.08 -0.04 -0.04 3.93 3.99 3h42H1 TYR 57 H 0.15 -0.11 -0.07 -0.55 8.29 7.71 3h42H1 TYR 57 HA 0.03 0.28 0.71 -0.75 4.56 4.83 3h42H1 TYR 57 HB2 -0.04 -0.17 0.08 -0.04 3.06 2.89 3h42H1 TYR 57 HB3 0.03 0.09 -0.07 -0.04 2.98 2.98 3h42H1 TYR 57 HD2 -0.01 -0.07 -0.05 -0.04 7.15 6.99 3h42H1 TYR 57 HE2 0.16 0.02 -0.08 -0.04 6.85 6.90 3h42H1 ILE 58 H 0.11 0.33 0.06 -0.55 8.25 8.20 3h42H1 ILE 58 HA 0.02 0.34 0.94 -0.75 4.18 4.72 3h42H1 ILE 58 HB 0.07 -0.01 0.06 -0.04 1.89 1.96 3h42H1 ILE 58 HG12 0.03 -0.00 0.07 -0.04 1.49 1.55 3h42H1 ILE 58 HG13 0.05 -0.07 -0.58 -0.04 1.21 0.57 3h42H1 ILE 58 HG23 -0.07 0.01 -0.05 -0.04 0.93 0.77 3h42H1 ILE 58 HD13 0.08 0.01 0.01 -0.04 0.88 0.93 3h42H1 SER 59 H -0.06 0.44 0.34 -0.55 8.46 8.63 3h42H1 SER 59 HA 0.06 0.17 0.56 -0.75 4.49 4.52 3h42H1 SER 59 HB2 0.33 0.02 0.07 -0.04 3.95 4.34 3h42H1 SER 59 HB3 0.16 0.09 -0.08 -0.04 3.93 4.07 3h42H1 TYR 60 H 0.28 0.27 0.18 -0.55 8.29 8.48 3h42H1 TYR 60 HA -0.29 0.25 1.07 -0.75 4.56 4.84 3h42H1 TYR 60 HB2 0.00 -0.05 0.02 -0.04 3.06 2.99 3h42H1 TYR 60 HB3 -0.11 0.11 -0.02 -0.04 2.98 2.92 3h42H1 TYR 60 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 3h42H1 TYR 60 HE2 0.07 -0.05 -0.14 -0.04 6.85 6.70 3h42H1 ALA 61 H -0.64 0.64 0.21 -0.55 8.40 8.06 3h42H1 ALA 61 HA 0.19 0.05 0.61 -0.75 4.34 4.43 3h42H1 ALA 61 HB3 -0.19 0.04 0.16 -0.04 1.41 1.38 3h42H1 ASP 62 H 0.10 0.17 0.18 -0.55 8.40 8.31 3h42H1 ASP 62 HA 0.03 0.11 0.45 -0.75 4.63 4.46 3h42H1 ASP 62 HB2 0.05 -0.03 0.18 -0.04 2.71 2.87 3h42H1 ASP 62 HB3 0.02 0.06 -0.03 -0.04 2.70 2.70 3h42H1 SER 63 H -0.03 0.06 -0.25 -0.55 8.46 7.69 3h42H1 SER 63 HA -0.06 0.11 0.24 -0.75 4.49 4.02 3h42H1 SER 63 HB2 -0.07 0.05 0.04 -0.04 3.95 3.93 3h42H1 SER 63 HB3 -0.03 -0.02 0.06 -0.04 3.93 3.90 3h42H1 VAL 64 H -0.17 0.27 -0.50 -0.55 8.24 7.30 3h42H1 VAL 64 HA -0.51 0.27 0.93 -0.75 4.13 4.06 3h42H1 VAL 64 HB -1.43 -0.06 0.11 -0.04 2.12 0.70 3h42H1 VAL 64 HG13 -0.48 -0.01 -0.18 -0.04 0.97 0.26 3h42H1 VAL 64 HG23 -0.14 0.00 -0.07 -0.04 0.95 0.70 3h42H1 LYS 65 H -0.13 0.31 -0.14 -0.55 8.42 7.90 3h42H1 LYS 65 HA -0.25 -0.03 0.38 -0.75 4.32 3.67 3h42H1 LYS 65 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 3h42H1 LYS 65 HB3 -0.05 0.07 0.15 -0.04 1.79 1.92 3h42H1 LYS 65 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.35 3h42H1 LYS 65 HG3 -0.09 -0.02 0.00 -0.04 1.46 1.31 3h42H1 LYS 65 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 3h42H1 LYS 65 HD3 0.12 -0.03 -0.00 -0.04 1.68 1.72 3h42H1 LYS 65 HE2 0.05 0.01 -0.05 -0.04 2.99 2.97 3h42H1 LYS 65 HE3 0.06 -0.02 0.01 -0.04 2.99 2.99 3h42H1 GLY 66 H -0.30 0.15 0.20 -0.55 8.43 7.94 3h42H1 GLY 66 HA2 -0.11 -0.02 0.35 -0.51 4.01 3.71 3h42H1 GLY 66 HA3 -0.08 0.13 0.56 -0.51 4.01 4.11 3h42H1 ARG 67 H -0.15 0.39 -0.36 -0.55 8.46 7.80 3h42H1 ARG 67 HA 0.01 0.14 0.88 -0.75 4.34 4.62 3h42H1 ARG 67 HB2 -0.13 -0.01 0.03 -0.04 1.90 1.75 3h42H1 ARG 67 HB3 0.13 0.25 0.00 -0.04 1.80 2.14 3h42H1 ARG 67 HG2 -0.02 -0.03 -0.18 -0.04 1.67 1.40 3h42H1 ARG 67 HG3 -0.08 0.04 -0.27 -0.04 1.67 1.33 3h42H1 ARG 67 HD2 0.01 0.24 0.01 -0.04 3.22 3.44 3h42H1 ARG 67 HD3 -0.03 -0.09 -0.04 -0.04 3.22 3.02 3h42H1 PHE 68 H -0.03 0.39 0.23 -0.55 8.34 8.38 3h42H1 PHE 68 HA -0.10 0.35 1.01 -0.75 4.62 5.13 3h42H1 PHE 68 HB2 -0.06 -0.02 0.06 -0.04 3.15 3.09 3h42H1 PHE 68 HB3 -0.02 -0.05 -0.09 -0.04 3.06 2.86 3h42H1 PHE 68 HD2 -0.05 -0.07 -0.39 -0.04 7.28 6.73 3h42H1 PHE 68 HE2 0.05 0.05 -0.12 -0.04 7.38 7.32 3h42H1 PHE 68 HZ 0.02 0.00 -0.08 -0.04 7.32 7.22 3h42H1 THR 69 H 0.03 0.64 0.28 -0.55 8.28 8.68 3h42H1 THR 69 HA 0.19 0.13 0.87 -0.75 4.39 4.83 3h42H1 THR 69 HB 0.03 -0.06 0.10 -0.04 4.32 4.35 3h42H1 THR 69 HG23 0.11 0.01 -0.16 -0.04 1.22 1.14 3h42H1 ILE 70 H 0.44 0.14 0.10 -0.55 8.25 8.39 3h42H1 ILE 70 HA 0.21 0.27 0.81 -0.75 4.18 4.71 3h42H1 ILE 70 HB 0.21 -0.05 -0.02 -0.04 1.89 2.00 3h42H1 ILE 70 HG12 0.20 -0.01 -0.08 -0.04 1.49 1.57 3h42H1 ILE 70 HG13 0.47 0.21 0.09 -0.04 1.21 1.94 3h42H1 ILE 70 HG23 0.03 0.00 -0.08 -0.04 0.93 0.83 3h42H1 ILE 70 HD13 0.21 -0.04 -0.33 -0.04 0.88 0.68 3h42H1 SER 71 H 0.27 0.55 0.35 -0.55 8.46 9.08 3h42H1 SER 71 HA 0.14 0.08 0.33 -0.75 4.49 4.29 3h42H1 SER 71 HB2 0.17 -0.02 0.14 -0.04 3.95 4.20 3h42H1 SER 71 HB3 0.14 0.16 -0.04 -0.04 3.93 4.16 3h42H1 ARG 72 H 0.16 0.32 0.23 -0.55 8.46 8.61 3h42H1 ARG 72 HA 0.05 0.18 0.93 -0.75 4.34 4.75 3h42H1 ARG 72 HB2 0.15 0.07 0.06 -0.04 1.90 2.14 3h42H1 ARG 72 HB3 0.07 -0.00 -0.17 -0.04 1.80 1.66 3h42H1 ARG 72 HG2 0.06 -0.08 -0.03 -0.04 1.67 1.58 3h42H1 ARG 72 HG3 0.06 -0.06 -0.20 -0.04 1.67 1.43 3h42H1 ARG 72 HD2 -0.07 -0.03 -0.14 -0.04 3.22 2.94 3h42H1 ARG 72 HD3 -0.06 0.04 -0.12 -0.04 3.22 3.04 3h42H1 ASP 73 H 0.09 0.78 0.20 -0.55 8.40 8.92 3h42H1 ASP 73 HA 0.13 0.15 0.85 -0.75 4.63 5.01 3h42H1 ASP 73 HB2 0.33 0.10 -0.13 -0.04 2.71 2.96 3h42H1 ASP 73 HB3 0.16 0.00 0.14 -0.04 2.70 2.96 3h42H1 ASN 74 H 0.12 0.27 0.09 -0.55 8.53 8.46 3h42H1 ASN 74 HA 0.38 0.08 0.32 -0.75 4.76 4.78 3h42H1 ASN 74 HB2 0.08 0.01 0.14 -0.04 2.88 3.06 3h42H1 ASN 74 HB3 0.11 -0.01 0.04 -0.04 2.79 2.89 3h42H1 ASN 74 HD21 -0.06 0.55 0.20 -0.04 7.03 7.68 3h42H1 ASN 74 HD22 0.02 -0.08 0.09 -0.04 7.74 7.72 3h42H1 ALA 75 H 0.06 0.08 -0.12 -0.55 8.40 7.88 3h42H1 ALA 75 HA 0.02 0.10 0.48 -0.75 4.34 4.19 3h42H1 ALA 75 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 3h42H1 LYS 76 H 0.02 0.13 -0.39 -0.55 8.42 7.62 3h42H1 LYS 76 HA -0.04 0.22 0.81 -0.75 4.32 4.55 3h42H1 LYS 76 HB2 0.03 -0.00 0.04 -0.04 1.87 1.90 3h42H1 LYS 76 HB3 -0.00 0.03 0.11 -0.04 1.79 1.89 3h42H1 LYS 76 HG2 0.01 0.06 -0.07 -0.04 1.46 1.42 3h42H1 LYS 76 HG3 0.04 -0.12 -0.13 -0.04 1.46 1.21 3h42H1 LYS 76 HD2 0.12 -0.02 -0.04 -0.04 1.69 1.71 3h42H1 LYS 76 HD3 0.06 0.03 -0.02 -0.04 1.68 1.71 3h42H1 LYS 76 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 3h42H1 LYS 76 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.90 3h42H1 ASN 77 H -0.12 0.28 -0.36 -0.55 8.53 7.78 3h42H1 ASN 77 HA -0.91 -0.05 0.35 -0.75 4.76 3.39 3h42H1 ASN 77 HB2 -0.32 0.16 0.05 -0.04 2.88 2.73 3h42H1 ASN 77 HB3 -0.63 -0.06 0.30 -0.04 2.79 2.36 3h42H1 ASN 77 HD21 -0.10 -0.04 -0.01 -0.04 7.03 6.85 3h42H1 ASN 77 HD22 -0.14 0.03 -0.24 -0.04 7.74 7.35 3h42H1 SER 78 H -0.30 0.32 -0.05 -0.55 8.46 7.88 3h42H1 SER 78 HA -0.42 0.39 1.21 -0.75 4.49 4.92 3h42H1 SER 78 HB2 -0.20 -0.13 -0.05 -0.04 3.95 3.53 3h42H1 SER 78 HB3 -0.48 -0.00 -0.03 -0.04 3.93 3.38 3h42H1 LEU 79 H -0.28 0.60 0.39 -0.55 8.37 8.54 3h42H1 LEU 79 HA -0.09 0.15 0.99 -0.75 4.35 4.65 3h42H1 LEU 79 HB2 0.04 -0.01 -0.06 -0.04 1.64 1.57 3h42H1 LEU 79 HB3 -0.14 -0.02 0.08 -0.04 1.64 1.52 3h42H1 LEU 79 HG 0.22 0.04 -0.39 -0.04 1.64 1.47 3h42H1 LEU 79 HD13 0.06 0.04 -0.05 -0.04 0.93 0.93 3h42H1 LEU 79 HD23 -0.91 -0.03 -0.17 -0.04 0.89 -0.26 3h42H1 TYR 80 H 0.18 0.80 0.39 -0.55 8.29 9.12 3h42H1 TYR 80 HA 0.25 0.35 1.07 -0.75 4.56 5.48 3h42H1 TYR 80 HB2 0.10 -0.08 -0.06 -0.04 3.06 2.98 3h42H1 TYR 80 HB3 0.04 0.05 -0.03 -0.04 2.98 3.00 3h42H1 TYR 80 HD2 0.07 0.06 -0.23 -0.04 7.15 7.01 3h42H1 TYR 80 HE2 0.03 -0.02 -0.20 -0.04 6.85 6.63 3h42H1 LEU 81 H -0.03 0.59 0.18 -0.55 8.37 8.56 3h42H1 LEU 81 HA -0.10 0.20 0.64 -0.75 4.35 4.33 3h42H1 LEU 81 HB2 -1.76 -0.01 -0.14 -0.04 1.64 -0.31 3h42H1 LEU 81 HB3 -1.11 -0.06 0.08 -0.04 1.64 0.51 3h42H1 LEU 81 HG -0.65 0.04 -0.36 -0.04 1.64 0.62 3h42H1 LEU 81 HD13 -0.07 0.02 -0.20 -0.04 0.93 0.63 3h42H1 LEU 81 HD23 -0.68 -0.01 -0.15 -0.04 0.89 0.01 3h42H1 GLN 82 H -0.07 0.69 0.20 -0.55 8.47 8.74 3h42H1 GLN 82 HA -0.19 0.16 0.95 -0.75 4.36 4.52 3h42H1 GLN 82 HB2 -0.06 -0.03 0.06 -0.04 2.15 2.08 3h42H1 GLN 82 HB3 -0.05 -0.01 0.22 -0.04 2.02 2.14 3h42H1 GLN 82 HG2 -0.06 -0.03 -0.07 -0.04 2.40 2.21 3h42H1 GLN 82 HG3 -0.08 0.03 -0.27 -0.04 2.39 2.03 3h42H1 GLN 82 HE21 -0.10 -0.05 -0.18 -0.04 6.97 6.60 3h42H1 GLN 82 HE22 -0.10 0.03 -0.25 -0.04 7.69 7.32 3h42H1 MET 83 H -0.32 0.80 0.38 -0.55 8.47 8.78 3h42H1 MET 83 HA -0.56 0.13 0.90 -0.75 4.52 4.24 3h42H1 MET 83 HB2 -0.48 -0.07 0.16 -0.04 2.15 1.73 3h42H1 MET 83 HB3 -0.76 0.03 -0.07 -0.04 2.03 1.20 3h42H1 MET 83 HG2 -1.88 -0.02 -0.22 -0.04 2.63 0.47 3h42H1 MET 83 HG3 -0.80 0.05 -0.26 -0.04 2.56 1.51 3h42H1 MET 83 HE3 -0.55 0.01 -0.17 -0.04 2.10 1.34 3h42H1 ASN 84 H 0.05 0.54 0.16 -0.55 8.53 8.74 3h42H1 ASN 84 HA -0.04 0.14 0.95 -0.75 4.76 5.06 3h42H1 ASN 84 HB2 0.01 0.21 0.12 -0.04 2.88 3.18 3h42H1 ASN 84 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.77 3h42H1 ASN 84 HD21 -0.03 -0.07 -0.10 -0.04 7.03 6.80 3h42H1 ASN 84 HD22 -0.02 0.06 -0.05 -0.04 7.74 7.69 3h42H1 SER 85 H 0.00 0.20 0.05 -0.55 8.46 8.17 3h42H1 SER 85 HA 0.01 0.05 0.31 -0.75 4.49 4.11 3h42H1 SER 85 HB2 0.03 0.12 -0.09 -0.04 3.95 3.96 3h42H1 SER 85 HB3 0.01 -0.04 0.14 -0.04 3.93 3.99 3h42H1 LEU 86 H 0.02 0.51 -0.29 -0.55 8.37 8.07 3h42H1 LEU 86 HA 0.13 0.08 0.25 -0.75 4.35 4.05 3h42H1 LEU 86 HB2 0.01 -0.02 -0.17 -0.04 1.64 1.41 3h42H1 LEU 86 HB3 0.04 0.01 -0.23 -0.04 1.64 1.41 3h42H1 LEU 86 HG -0.02 0.08 -0.36 -0.04 1.64 1.29 3h42H1 LEU 86 HD13 -0.09 -0.02 -0.37 -0.04 0.93 0.40 3h42H1 LEU 86 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.73 3h42H1 ARG 87 H 0.09 0.18 0.15 -0.55 8.46 8.32 3h42H1 ARG 87 HA 0.03 0.17 0.84 -0.75 4.34 4.63 3h42H1 ARG 87 HB2 0.03 -0.04 0.02 -0.04 1.90 1.88 3h42H1 ARG 87 HB3 0.03 -0.09 0.15 -0.04 1.80 1.84 3h42H1 ARG 87 HG2 0.01 0.01 -0.04 -0.04 1.67 1.61 3h42H1 ARG 87 HG3 0.03 0.20 -0.29 -0.04 1.67 1.56 3h42H1 ARG 87 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3h42H1 ARG 87 HD3 0.00 -0.06 0.01 -0.04 3.22 3.13 3h42H1 ALA 88 H 0.04 0.18 0.14 -0.55 8.40 8.21 3h42H1 ALA 88 HA 0.06 0.32 0.46 -0.75 4.34 4.43 3h42H1 ALA 88 HB3 0.04 0.00 0.16 -0.04 1.41 1.57 3h42H1 GLU 89 H 0.04 0.04 -0.18 -0.55 8.60 7.96 3h42H1 GLU 89 HA 0.05 0.12 0.39 -0.75 4.29 4.10 3h42H1 GLU 89 HB2 0.03 0.01 -0.04 -0.04 2.09 2.05 3h42H1 GLU 89 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 3h42H1 GLU 89 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 3h42H1 GLU 89 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 3h42H1 ASP 90 H 0.09 0.39 -0.57 -0.55 8.40 7.76 3h42H1 ASP 90 HA 0.16 0.11 0.60 -0.75 4.63 4.75 3h42H1 ASP 90 HB2 0.15 0.13 0.01 -0.04 2.71 2.96 3h42H1 ASP 90 HB3 0.32 -0.02 0.03 -0.04 2.70 2.99 3h42H1 THR 91 H 0.10 0.41 -0.26 -0.55 8.28 7.99 3h42H1 THR 91 HA 0.13 0.12 0.49 -0.75 4.39 4.38 3h42H1 THR 91 HB 0.09 0.03 0.25 -0.04 4.32 4.64 3h42H1 THR 91 HG23 0.09 -0.01 0.03 -0.04 1.22 1.29 3h42H1 ALA 92 H 0.18 0.58 0.44 -0.55 8.40 9.05 3h42H1 ALA 92 HA 0.05 0.02 0.50 -0.75 4.34 4.16 3h42H1 ALA 92 HB3 -0.09 0.02 -0.39 -0.04 1.41 0.91 3h42H1 VAL 93 H 0.00 0.59 0.25 -0.55 8.24 8.54 3h42H1 VAL 93 HA 0.01 0.15 0.89 -0.75 4.13 4.42 3h42H1 VAL 93 HB -0.10 0.01 0.12 -0.04 2.12 2.11 3h42H1 VAL 93 HG13 -0.61 -0.01 -0.25 -0.04 0.97 0.06 3h42H1 VAL 93 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 3h42H1 TYR 94 H 0.14 0.66 0.28 -0.55 8.29 8.82 3h42H1 TYR 94 HA 0.13 0.21 0.98 -0.75 4.56 5.12 3h42H1 TYR 94 HB2 -0.00 0.01 0.12 -0.04 3.06 3.15 3h42H1 TYR 94 HB3 0.19 -0.02 -0.09 -0.04 2.98 3.01 3h42H1 TYR 94 HD2 -0.04 0.02 -0.17 -0.04 7.15 6.91 3h42H1 TYR 94 HE2 0.08 0.07 -0.08 -0.04 6.85 6.87 3h42H1 PHE 95 H 0.43 0.96 0.38 -0.55 8.34 9.56 3h42H1 PHE 95 HA 0.26 -0.00 0.85 -0.75 4.62 4.98 3h42H1 PHE 95 HB2 0.42 -0.02 0.03 -0.04 3.15 3.53 3h42H1 PHE 95 HB3 0.43 0.05 -0.02 -0.04 3.06 3.48 3h42H1 PHE 95 HD2 0.28 0.08 -0.26 -0.04 7.28 7.34 3h42H1 PHE 95 HE2 0.10 0.07 -0.18 -0.04 7.38 7.33 3h42H1 PHE 95 HZ 0.06 0.00 -0.10 -0.04 7.32 7.23 3h42H1 CYS 96 H 0.06 0.03 0.17 -0.55 8.50 8.22 3h42H1 CYS 96 HA -0.55 0.48 1.05 -0.75 4.58 4.80 3h42H1 CYS 96 HB2 -0.63 0.01 0.02 -0.04 2.97 2.33 3h42H1 CYS 96 HB3 -1.55 0.04 0.03 -0.04 2.97 1.45 3h42H1 ALA 97 H -0.57 0.48 0.31 -0.55 8.40 8.07 3h42H1 ALA 97 HA -0.45 0.25 0.81 -0.75 4.34 4.19 3h42H1 ALA 97 HB3 -1.33 -0.00 -0.13 -0.04 1.41 -0.09 3h42H1 ARG 98 H -0.33 0.42 0.24 -0.55 8.46 8.24 3h42H1 ARG 98 HA -0.26 0.27 0.86 -0.75 4.34 4.46 3h42H1 ARG 98 HB2 -0.11 0.06 0.01 -0.04 1.90 1.82 3h42H1 ARG 98 HB3 -0.23 -0.01 -0.03 -0.04 1.80 1.49 3h42H1 ARG 98 HG2 -0.29 0.03 0.09 -0.04 1.67 1.46 3h42H1 ARG 98 HG3 -0.12 -0.09 -0.28 -0.04 1.67 1.15 3h42H1 ARG 98 HD2 -1.32 0.01 -0.14 -0.04 3.22 1.73 3h42H1 ARG 98 HD3 -1.12 0.04 -0.12 -0.04 3.22 1.97 3h42H1 ASP 99 H -0.09 0.66 0.18 -0.55 8.40 8.61 3h42H1 ASP 99 HA 0.15 0.05 0.32 -0.75 4.63 4.40 3h42H1 ASP 99 HB2 0.18 0.02 -0.07 -0.04 2.71 2.80 3h42H1 ASP 99 HB3 0.19 0.08 -0.15 -0.04 2.70 2.78 3h42H1 TYR 100 H 0.18 0.14 0.10 -0.55 8.29 8.16 3h42H1 TYR 100 HA -0.94 0.08 0.47 -0.75 4.56 3.42 3h42H1 TYR 100 HB2 -0.47 0.01 0.11 -0.04 3.06 2.67 3h42H1 TYR 100 HB3 -0.51 -0.03 0.07 -0.04 2.98 2.47 3h42H1 TYR 100 HD2 -1.95 -0.08 -0.21 -0.04 7.15 4.87 3h42H1 TYR 100 HE2 -0.38 -0.03 -0.02 -0.04 6.85 6.38 3h42H1 ASP 101 H -1.45 0.58 0.40 -0.55 8.40 7.38 3h42H1 ASP 101 HA -0.54 0.05 0.67 -0.75 4.63 4.05 3h42H1 ASP 101 HB2 -0.70 -0.04 0.05 -0.04 2.71 1.98 3h42H1 ASP 101 HB3 -0.99 0.17 0.23 -0.04 2.70 2.07 3h42H1 PHE 102 H -0.12 0.28 0.26 -0.55 8.34 8.21 3h42H1 PHE 102 HA 0.18 0.25 0.79 -0.75 4.62 5.08 3h42H1 PHE 102 HB2 -0.05 0.13 0.17 -0.04 3.15 3.36 3h42H1 PHE 102 HB3 0.10 -0.01 0.16 -0.04 3.06 3.26 3h42H1 PHE 102 HD2 0.12 0.06 0.00 -0.04 7.28 7.43 3h42H1 PHE 102 HE2 0.09 -0.02 -0.04 -0.04 7.38 7.37 3h42H1 PHE 102 HZ -0.00 -0.00 -0.05 -0.04 7.32 7.23 3h42H1 TRP 103 H -0.46 0.02 -0.21 -0.55 7.97 6.78 3h42H1 TRP 103 HA -0.03 -0.01 0.27 -0.75 4.62 4.10 3h42H1 TRP 103 HB2 0.04 0.19 -0.12 -0.04 3.23 3.30 3h42H1 TRP 103 HB3 0.10 0.03 0.14 -0.04 3.23 3.46 3h42H1 TRP 103 HD1 -0.01 0.02 -0.23 -0.04 7.22 6.96 3h42H1 TRP 103 HE1 -0.10 0.06 0.02 -0.04 10.20 10.14 3h42H1 TRP 103 HE3 0.17 0.02 -0.01 -0.04 7.59 7.74 3h42H1 TRP 103 HZ2 -0.06 0.06 0.01 -0.04 7.44 7.41 3h42H1 TRP 103 HZ3 0.03 0.00 -0.01 -0.04 7.13 7.11 3h42H1 TRP 103 HH2 -0.02 0.03 0.00 -0.04 7.19 7.16 3h42H1 SER 104 H -0.28 0.01 -0.17 -0.55 8.46 7.46 3h42H1 SER 104 HA -0.63 -0.00 0.17 -0.75 4.49 3.27 3h42H1 SER 104 HB2 0.04 -0.00 0.07 -0.04 3.95 4.02 3h42H1 SER 104 HB3 -0.16 -0.09 -0.25 -0.04 3.93 3.39 3h42H1 ALA 105 H 0.06 0.45 -0.59 -0.55 8.40 7.77 3h42H1 ALA 105 HA 0.01 0.09 0.49 -0.75 4.34 4.17 3h42H1 ALA 105 HB3 0.11 -0.00 0.08 -0.04 1.41 1.56 3h42H1 TYR 106 H -0.14 0.08 -0.22 -0.55 8.29 7.45 3h42H1 TYR 106 HA -0.24 0.16 0.51 -0.75 4.56 4.23 3h42H1 TYR 106 HB2 -0.32 0.14 -0.22 -0.04 3.06 2.62 3h42H1 TYR 106 HB3 -0.71 -0.08 -0.10 -0.04 2.98 2.05 3h42H1 TYR 106 HD2 -0.53 0.00 -0.10 -0.04 7.15 6.49 3h42H1 TYR 106 HE2 -0.10 -0.04 -0.07 -0.04 6.85 6.60 3h42H1 TYR 107 H -0.66 0.24 0.01 -0.55 8.29 7.33 3h42H1 TYR 107 HA -0.19 0.09 0.95 -0.75 4.56 4.66 3h42H1 TYR 107 HB2 -0.30 0.01 0.12 -0.04 3.06 2.85 3h42H1 TYR 107 HB3 -0.22 0.07 -0.01 -0.04 2.98 2.78 3h42H1 TYR 107 HD2 -0.15 0.02 -0.06 -0.04 7.15 6.92 3h42H1 TYR 107 HE2 -0.15 0.01 -0.08 -0.04 6.85 6.59 3h42H1 ASP 108 H 0.06 0.13 0.04 -0.55 8.40 8.09 3h42H1 ASP 108 HA -0.05 0.09 0.32 -0.75 4.63 4.23 3h42H1 ASP 108 HB2 0.61 -0.00 0.03 -0.04 2.71 3.30 3h42H1 ASP 108 HB3 0.32 0.02 0.04 -0.04 2.70 3.04 3h42H1 ALA 109 H 0.14 0.06 0.12 -0.55 8.40 8.18 3h42H1 ALA 109 HA -0.02 0.11 0.46 -0.75 4.34 4.13 3h42H1 ALA 109 HB3 0.09 0.02 -0.00 -0.04 1.41 1.48 3h42H1 PHE 110 H 0.05 0.13 0.05 -0.55 8.34 8.02 3h42H1 PHE 110 HA -0.08 0.37 0.73 -0.75 4.62 4.89 3h42H1 PHE 110 HB2 0.10 -0.03 0.11 -0.04 3.15 3.29 3h42H1 PHE 110 HB3 -0.63 0.00 -0.08 -0.04 3.06 2.31 3h42H1 PHE 110 HD2 -0.33 0.02 -0.28 -0.04 7.28 6.65 3h42H1 PHE 110 HE2 -0.03 -0.01 -0.17 -0.04 7.38 7.13 3h42H1 PHE 110 HZ -0.10 -0.03 -0.14 -0.04 7.32 7.01 3h42H1 ASP 111 H 0.12 0.27 0.11 -0.55 8.40 8.35 3h42H1 ASP 111 HA 0.21 0.15 0.27 -0.75 4.63 4.51 3h42H1 ASP 111 HB2 0.09 0.01 0.05 -0.04 2.71 2.82 3h42H1 ASP 111 HB3 0.14 -0.03 -0.06 -0.04 2.70 2.71 3h42H1 VAL 112 H -0.01 0.14 -0.03 -0.55 8.24 7.79 3h42H1 VAL 112 HA 0.15 0.21 0.77 -0.75 4.13 4.51 3h42H1 VAL 112 HB -0.24 -0.12 -0.01 -0.04 2.12 1.71 3h42H1 VAL 112 HG13 -0.06 0.02 -0.22 -0.04 0.97 0.67 3h42H1 VAL 112 HG23 -0.12 -0.01 -0.21 -0.04 0.95 0.57 3h42H1 TRP 113 H 0.34 0.24 0.14 -0.55 7.97 8.15 3h42H1 TRP 113 HA -0.02 0.19 1.07 -0.75 4.62 5.10 3h42H1 TRP 113 HB2 -0.04 0.01 0.05 -0.04 3.23 3.21 3h42H1 TRP 113 HB3 -0.02 0.10 0.09 -0.04 3.23 3.36 3h42H1 TRP 113 HD1 0.00 -0.12 -0.46 -0.04 7.22 6.60 3h42H1 TRP 113 HE1 0.08 0.27 -0.06 -0.04 10.20 10.45 3h42H1 TRP 113 HE3 -0.23 0.04 -0.11 -0.04 7.59 7.25 3h42H1 TRP 113 HZ2 0.08 -0.03 -0.07 -0.04 7.44 7.38 3h42H1 TRP 113 HZ3 -0.08 -0.01 -0.14 -0.04 7.13 6.86 3h42H1 TRP 113 HH2 0.09 -0.05 -0.11 -0.04 7.19 7.08 3h42H1 GLY 114 H 0.20 0.47 0.30 -0.55 8.43 8.86 3h42H1 GLY 114 HA2 0.14 0.29 0.90 -0.51 4.01 4.83 3h42H1 GLY 114 HA3 0.15 -0.15 0.42 -0.51 4.01 3.92 3h42H1 GLN 115 H 0.16 0.14 0.29 -0.55 8.47 8.51 3h42H1 GLN 115 HA 0.28 0.19 0.75 -0.75 4.36 4.83 3h42H1 GLN 115 HB2 0.10 -0.01 0.20 -0.04 2.15 2.40 3h42H1 GLN 115 HB3 0.11 0.03 0.15 -0.04 2.02 2.28 3h42H1 GLN 115 HG2 0.10 -0.00 0.03 -0.04 2.40 2.48 3h42H1 GLN 115 HG3 0.07 -0.00 0.06 -0.04 2.39 2.48 3h42H1 GLN 115 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.93 3h42H1 GLN 115 HE22 0.08 0.01 -0.08 -0.04 7.69 7.67 3h42H1 GLY 116 H 0.18 -0.16 0.01 -0.55 8.43 7.91 3h42H1 GLY 116 HA2 -0.08 0.20 0.39 -0.51 4.01 4.01 3h42H1 GLY 116 HA3 -0.43 0.15 0.41 -0.51 4.01 3.63 3h42H1 THR 117 H -0.01 0.49 0.30 -0.55 8.28 8.51 3h42H1 THR 117 HA 0.00 0.18 0.80 -0.75 4.39 4.62 3h42H1 THR 117 HB 0.06 0.09 -0.25 -0.04 4.32 4.18 3h42H1 THR 117 HG23 0.06 0.04 -0.09 -0.04 1.22 1.20 3h42H1 MET 118 H -0.01 0.16 0.14 -0.55 8.47 8.21 3h42H1 MET 118 HA 0.03 0.14 0.66 -0.75 4.52 4.59 3h42H1 MET 118 HB2 -0.01 0.00 0.01 -0.04 2.15 2.10 3h42H1 MET 118 HB3 -0.02 -0.00 0.06 -0.04 2.03 2.03 3h42H1 MET 118 HG2 -0.02 0.03 -0.13 -0.04 2.63 2.46 3h42H1 MET 118 HG3 -0.01 0.01 -0.36 -0.04 2.56 2.16 3h42H1 MET 118 HE3 0.04 0.01 -0.18 -0.04 2.10 1.92 3h42H1 VAL 119 H 0.09 0.54 0.30 -0.55 8.24 8.62 3h42H1 VAL 119 HA -0.04 0.11 1.04 -0.75 4.13 4.48 3h42H1 VAL 119 HB 0.13 0.12 0.19 -0.04 2.12 2.52 3h42H1 VAL 119 HG13 -0.09 -0.01 -0.26 -0.04 0.97 0.57 3h42H1 VAL 119 HG23 -0.30 -0.03 -0.18 -0.04 0.95 0.40 3h42H1 THR 120 H -0.00 0.72 0.32 -0.55 8.28 8.77 3h42H1 THR 120 HA 0.07 0.12 1.03 -0.75 4.39 4.85 3h42H1 THR 120 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 3h42H1 THR 120 HG23 0.09 -0.00 -0.12 -0.04 1.22 1.15 3h42H1 VAL 121 H 0.09 0.21 0.11 -0.55 8.24 8.10 3h42H1 VAL 121 HA 0.06 0.39 0.94 -0.75 4.13 4.77 3h42H1 VAL 121 HB 0.07 0.02 -0.04 -0.04 2.12 2.13 3h42H1 VAL 121 HG13 0.04 -0.05 -0.71 -0.04 0.97 0.22 3h42H1 VAL 121 HG23 0.04 -0.01 -0.40 -0.04 0.95 0.55 3h42H1 SER 122 H 0.09 0.75 0.25 -0.55 8.46 9.00 3h42H1 SER 122 HA 0.07 0.06 0.88 -0.75 4.49 4.75 3h42H1 SER 122 HB2 0.31 0.02 -0.22 -0.04 3.95 4.02 3h42H1 SER 122 HB3 0.30 0.17 -0.03 -0.04 3.93 4.33 3h42H1 SER 123 H -0.00 0.14 0.17 -0.55 8.46 8.22 3h42H1 SER 123 HA 0.01 0.11 0.61 -0.75 4.49 4.46 3h42H1 SER 123 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 3h42H1 SER 123 HB3 -0.01 -0.02 0.14 -0.04 3.93 4.01 3h42H1 ALA 124 H -0.08 -0.04 -0.36 -0.55 8.40 7.37 3h42H1 ALA 124 HA -0.09 0.08 0.63 -0.75 4.34 4.22 3h42H1 ALA 124 HB3 -0.45 0.02 -0.03 -0.04 1.41 0.91 3h42H1 SER 125 H -0.01 0.07 0.10 -0.55 8.46 8.08 3h42H1 SER 125 HA 0.10 0.09 0.51 -0.75 4.49 4.44 3h42H1 SER 125 HB2 0.04 0.01 0.02 -0.04 3.95 3.97 3h42H1 SER 125 HB3 0.06 0.03 0.09 -0.04 3.93 4.07 3h42H1 THR 126 H 0.13 0.06 0.10 -0.55 8.28 8.03 3h42H1 THR 126 HA 0.38 0.16 0.36 -0.75 4.39 4.53 3h42H1 THR 126 HB 0.11 -0.05 0.08 -0.04 4.32 4.42 3h42H1 THR 126 HG23 0.07 0.01 0.02 -0.04 1.22 1.28 3h42H1 LYS 127 H 0.33 0.55 0.28 -0.55 8.42 9.02 3h42H1 LYS 127 HA 0.12 0.07 0.83 -0.75 4.32 4.59 3h42H1 LYS 127 HB2 0.10 0.02 -0.17 -0.04 1.87 1.77 3h42H1 LYS 127 HB3 0.16 -0.08 0.05 -0.04 1.79 1.88 3h42H1 LYS 127 HG2 0.08 0.38 -0.09 -0.04 1.46 1.79 3h42H1 LYS 127 HG3 0.06 -0.10 0.05 -0.04 1.46 1.44 3h42H1 LYS 127 HD2 0.04 -0.09 -0.04 -0.04 1.69 1.55 3h42H1 LYS 127 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.62 3h42H1 LYS 127 HE2 0.04 -0.09 -0.00 -0.04 2.99 2.89 3h42H1 LYS 127 HE3 0.03 -0.14 -0.00 -0.04 2.99 2.84 3h42H1 GLY 128 H 0.11 0.10 0.11 -0.55 8.43 8.20 3h42H1 GLY 128 HA2 0.08 0.03 0.51 -0.51 4.01 4.12 3h42H1 GLY 128 HA3 0.08 0.02 0.30 -0.51 4.01 3.90 3h42H1 PRO 129 HA 0.06 0.38 0.36 -0.51 4.44 4.74 3h42H1 PRO 129 HB2 -0.03 -0.02 -0.24 -0.04 2.28 1.95 3h42H1 PRO 129 HB3 -0.02 -0.02 -0.19 -0.04 2.02 1.75 3h42H1 PRO 129 HG2 -0.10 -0.01 -0.11 -0.04 2.03 1.78 3h42H1 PRO 129 HG3 -0.23 -0.01 -0.12 -0.04 2.03 1.62 3h42H1 PRO 129 HD2 -0.04 0.06 0.12 -0.04 3.68 3.78 3h42H1 PRO 129 HD3 -0.38 0.12 0.13 -0.04 3.65 3.48 3h42H1 SER 130 H 0.04 0.52 0.24 -0.55 8.46 8.72 3h42H1 SER 130 HA -0.15 0.13 0.82 -0.75 4.49 4.54 3h42H1 SER 130 HB2 0.12 -0.06 0.12 -0.04 3.95 4.08 3h42H1 SER 130 HB3 -0.29 -0.00 -0.02 -0.04 3.93 3.59 3h42H1 VAL 131 H -0.35 0.20 0.08 -0.55 8.24 7.63 3h42H1 VAL 131 HA -0.13 0.37 1.09 -0.75 4.13 4.71 3h42H1 VAL 131 HB -0.18 -0.02 0.02 -0.04 2.12 1.90 3h42H1 VAL 131 HG13 -0.10 -0.01 -0.27 -0.04 0.97 0.55 3h42H1 VAL 131 HG23 -0.11 0.01 -0.26 -0.04 0.95 0.54 3h42H1 PHE 132 H 0.09 0.61 0.33 -0.55 8.34 8.82 3h42H1 PHE 132 HA 0.01 0.23 0.97 -0.75 4.62 5.08 3h42H1 PHE 132 HB2 0.02 -0.08 0.06 -0.04 3.15 3.12 3h42H1 PHE 132 HB3 0.02 0.09 0.06 -0.04 3.06 3.19 3h42H1 PHE 132 HD2 0.01 0.04 -0.05 -0.04 7.28 7.24 3h42H1 PHE 132 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 3h42H1 PHE 132 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 3h42H1 PRO 133 HA 0.12 0.11 0.66 -0.51 4.44 4.82 3h42H1 PRO 133 HB2 0.10 -0.00 0.02 -0.04 2.28 2.36 3h42H1 PRO 133 HB3 0.09 0.11 0.09 -0.04 2.02 2.27 3h42H1 PRO 133 HG2 0.11 0.00 0.16 -0.04 2.03 2.25 3h42H1 PRO 133 HG3 0.09 0.08 0.13 -0.04 2.03 2.29 3h42H1 PRO 133 HD2 0.25 0.08 0.27 -0.04 3.68 4.24 3h42H1 PRO 133 HD3 0.09 0.18 0.21 -0.04 3.65 4.09 3h42H1 LEU 134 H 0.15 0.84 0.27 -0.55 8.37 9.08 3h42H1 LEU 134 HA 0.06 0.14 0.82 -0.75 4.35 4.63 3h42H1 LEU 134 HB2 0.10 -0.16 -0.00 -0.04 1.64 1.53 3h42H1 LEU 134 HB3 0.04 0.04 -0.05 -0.04 1.64 1.63 3h42H1 LEU 134 HG 0.11 -0.04 -0.36 -0.04 1.64 1.31 3h42H1 LEU 134 HD13 0.05 -0.01 -0.25 -0.04 0.93 0.68 3h42H1 LEU 134 HD23 0.04 0.04 -0.11 -0.04 0.89 0.82 3h42H1 ALA 135 H 0.05 0.16 -0.04 -0.55 8.40 8.02 3h42H1 ALA 135 HA 0.06 0.07 0.17 -0.75 4.34 3.88 3h42H1 ALA 135 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 3h42H1 PRO 136 HA -0.02 0.25 0.64 -0.51 4.44 4.81 3h42H1 PRO 136 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 3h42H1 PRO 136 HB3 -0.05 0.02 -0.09 -0.04 2.02 1.86 3h42H1 PRO 136 HG2 0.03 -0.06 0.00 -0.04 2.03 1.96 3h42H1 PRO 136 HG3 0.01 0.04 -0.06 -0.04 2.03 1.99 3h42H1 PRO 136 HD2 0.05 0.17 -0.15 -0.04 3.68 3.71 3h42H1 PRO 136 HD3 0.03 0.12 0.04 -0.04 3.65 3.80 3h42H1 SER 137 H -0.01 0.09 0.23 -0.55 8.46 8.23 3h42H1 SER 137 HA 0.00 0.09 0.40 -0.75 4.49 4.23 3h42H1 SER 137 HB2 -0.01 0.06 0.14 -0.04 3.95 4.11 3h42H1 SER 137 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.95 3h42H1 SER 138 H 0.00 0.15 0.10 -0.55 8.46 8.16 3h42H1 SER 138 HA 0.01 0.14 0.49 -0.75 4.49 4.37 3h42H1 SER 138 HB2 0.00 0.00 0.23 -0.04 3.95 4.14 3h42H1 SER 138 HB3 0.01 0.04 0.15 -0.04 3.93 4.08 3h42H1 LYS 139 H 0.00 0.45 -0.11 -0.55 8.42 8.21 3h42H1 LYS 139 HA 0.00 0.22 0.55 -0.75 4.32 4.34 3h42H1 LYS 139 HB2 -0.00 -0.01 -0.05 -0.04 1.87 1.76 3h42H1 LYS 139 HB3 -0.00 0.02 0.08 -0.04 1.79 1.85 3h42H1 LYS 139 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.36 3h42H1 LYS 139 HG3 -0.00 0.09 0.02 -0.04 1.46 1.53 3h42H1 LYS 139 HD2 -0.00 -0.27 -1.24 -0.04 1.69 0.15 3h42H1 LYS 139 HD3 -0.00 -0.04 -0.23 -0.04 1.68 1.37 3h42H1 LYS 139 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 3h42H1 LYS 139 HE3 -0.00 0.11 -0.06 -0.04 2.99 3.00 3h42H1 GLY 143 HA2 0.00 -0.02 -1.07 -0.51 4.01 2.42 3h42H1 GLY 143 HA3 0.00 -0.03 0.41 -0.51 4.01 3.88 3h42H1 GLY 144 H -0.00 0.11 -0.20 -0.55 8.43 7.79 3h42H1 GLY 144 HA2 -0.00 0.21 0.88 -0.51 4.01 4.58 3h42H1 GLY 144 HA3 -0.01 -0.03 0.39 -0.51 4.01 3.85 3h42H1 THR 145 H -0.01 0.15 0.16 -0.55 8.28 8.03 3h42H1 THR 145 HA -0.02 0.14 1.08 -0.75 4.39 4.83 3h42H1 THR 145 HB -0.04 0.08 -0.02 -0.04 4.32 4.30 3h42H1 THR 145 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.98 3h42H1 ALA 146 H -0.06 0.87 0.35 -0.55 8.40 9.02 3h42H1 ALA 146 HA -0.04 0.14 0.79 -0.75 4.34 4.48 3h42H1 ALA 146 HB3 -0.04 0.01 0.02 -0.04 1.41 1.35 3h42H1 ALA 147 H -0.05 0.14 0.19 -0.55 8.40 8.13 3h42H1 ALA 147 HA -0.12 0.31 1.07 -0.75 4.34 4.85 3h42H1 ALA 147 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.34 3h42H1 LEU 148 H -0.21 0.63 0.38 -0.55 8.37 8.62 3h42H1 LEU 148 HA -0.04 0.25 0.59 -0.75 4.35 4.41 3h42H1 LEU 148 HB2 -0.02 0.07 0.11 -0.04 1.64 1.76 3h42H1 LEU 148 HB3 -0.09 -0.03 -0.09 -0.04 1.64 1.39 3h42H1 LEU 148 HG -0.42 0.07 0.03 -0.04 1.64 1.28 3h42H1 LEU 148 HD13 -0.29 -0.01 -0.27 -0.04 0.93 0.32 3h42H1 LEU 148 HD23 -0.43 -0.01 -0.13 -0.04 0.89 0.29 3h42H1 GLY 149 H 0.10 0.63 0.32 -0.55 8.43 8.93 3h42H1 GLY 149 HA2 0.35 0.03 0.60 -0.51 4.01 4.48 3h42H1 GLY 149 HA3 0.19 0.12 0.56 -0.51 4.01 4.37 3h42H1 CYS 150 H 0.36 0.57 0.38 -0.55 8.50 9.26 3h42H1 CYS 150 HA 0.15 0.13 0.75 -0.75 4.58 4.86 3h42H1 CYS 150 HB2 0.02 0.10 -0.01 -0.04 2.97 3.05 3h42H1 CYS 150 HB3 0.09 0.01 -0.17 -0.04 2.97 2.85 3h42H1 LEU 151 H 0.13 0.84 0.31 -0.55 8.37 9.11 3h42H1 LEU 151 HA 0.10 0.14 0.88 -0.75 4.35 4.71 3h42H1 LEU 151 HB2 0.09 -0.01 -0.03 -0.04 1.64 1.65 3h42H1 LEU 151 HB3 0.20 0.01 0.14 -0.04 1.64 1.95 3h42H1 LEU 151 HG 0.20 -0.00 -0.35 -0.04 1.64 1.45 3h42H1 LEU 151 HD13 0.07 0.03 -0.10 -0.04 0.93 0.89 3h42H1 LEU 151 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 3h42H1 VAL 152 H 0.11 0.74 0.33 -0.55 8.24 8.87 3h42H1 VAL 152 HA 0.05 0.24 0.86 -0.75 4.13 4.52 3h42H1 VAL 152 HB 0.10 -0.08 0.13 -0.04 2.12 2.23 3h42H1 VAL 152 HG13 -0.05 0.00 -0.22 -0.04 0.97 0.66 3h42H1 VAL 152 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 3h42H1 LYS 153 H 0.12 0.88 0.33 -0.55 8.42 9.20 3h42H1 LYS 153 HA 0.14 0.03 0.67 -0.75 4.32 4.40 3h42H1 LYS 153 HB2 0.28 0.14 0.11 -0.04 1.87 2.35 3h42H1 LYS 153 HB3 0.16 0.01 -0.07 -0.04 1.79 1.84 3h42H1 LYS 153 HG2 0.09 -0.03 -0.04 -0.04 1.46 1.43 3h42H1 LYS 153 HG3 0.17 -0.04 -0.21 -0.04 1.46 1.34 3h42H1 LYS 153 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 3h42H1 LYS 153 HD3 0.26 0.03 -0.08 -0.04 1.68 1.85 3h42H1 LYS 153 HE2 0.14 0.02 -0.07 -0.04 2.99 3.05 3h42H1 LYS 153 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.90 3h42H1 ASP 154 H 0.04 0.13 0.18 -0.55 8.40 8.20 3h42H1 ASP 154 HA -0.01 -0.05 0.30 -0.75 4.63 4.11 3h42H1 ASP 154 HB2 0.07 0.09 -0.24 -0.04 2.71 2.59 3h42H1 ASP 154 HB3 0.04 0.03 0.11 -0.04 2.70 2.84 3h42H1 TYR 155 H -0.22 0.46 0.14 -0.55 8.29 8.12 3h42H1 TYR 155 HA 0.00 0.46 0.88 -0.75 4.56 5.15 3h42H1 TYR 155 HB2 -0.63 0.08 0.03 -0.04 3.06 2.49 3h42H1 TYR 155 HB3 -0.22 -0.05 -0.26 -0.04 2.98 2.40 3h42H1 TYR 155 HD2 -0.04 0.11 -0.44 -0.04 7.15 6.74 3h42H1 TYR 155 HE2 -0.06 -0.08 -0.25 -0.04 6.85 6.42 3h42H1 PHE 156 H 0.33 0.59 0.24 -0.55 8.34 8.94 3h42H1 PHE 156 HA 0.32 -0.08 0.41 -0.75 4.62 4.52 3h42H1 PHE 156 HB2 0.09 0.07 -0.10 -0.04 3.15 3.17 3h42H1 PHE 156 HB3 0.11 0.03 -0.06 -0.04 3.06 3.10 3h42H1 PHE 156 HD2 0.14 0.06 -0.19 -0.04 7.28 7.25 3h42H1 PHE 156 HE2 0.10 0.04 -0.09 -0.04 7.38 7.39 3h42H1 PHE 156 HZ 0.08 -0.07 -0.07 -0.04 7.32 7.21 3h42H1 PRO 157 HA -0.65 0.07 0.31 -0.51 4.44 3.66 3h42H1 PRO 157 HB2 -0.39 0.02 0.10 -0.04 2.28 1.97 3h42H1 PRO 157 HB3 -1.29 0.01 0.06 -0.04 2.02 0.76 3h42H1 PRO 157 HG2 -0.19 0.19 -0.07 -0.04 2.03 1.92 3h42H1 PRO 157 HG3 -0.25 -0.01 0.01 -0.04 2.03 1.74 3h42H1 PRO 157 HD2 -0.06 0.04 0.27 -0.04 3.68 3.89 3h42H1 PRO 157 HD3 -0.08 0.09 0.06 -0.04 3.65 3.68 3h42H1 GLU 158 H -0.37 0.07 0.05 -0.55 8.60 7.81 3h42H1 GLU 158 HA 0.04 0.04 0.50 -0.75 4.29 4.11 3h42H1 GLU 158 HB2 -0.24 0.00 0.03 -0.04 2.09 1.85 3h42H1 GLU 158 HB3 -0.14 0.01 0.05 -0.04 1.99 1.87 3h42H1 GLU 158 HG2 -1.35 -0.02 -0.05 -0.04 2.34 0.88 3h42H1 GLU 158 HG3 -0.73 0.03 -0.01 -0.04 2.34 1.59 3h42H1 PRO 159 HA -0.02 -0.03 0.37 -0.51 4.44 4.26 3h42H1 PRO 159 HB2 -0.03 0.12 -0.04 -0.04 2.28 2.29 3h42H1 PRO 159 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.98 3h42H1 PRO 159 HG2 -0.05 -0.01 -0.05 -0.04 2.03 1.87 3h42H1 PRO 159 HG3 -0.04 0.03 0.00 -0.04 2.03 1.98 3h42H1 PRO 159 HD2 -0.09 0.04 0.28 -0.04 3.68 3.88 3h42H1 PRO 159 HD3 -0.06 0.12 0.15 -0.04 3.65 3.82 3h42H1 VAL 160 H -0.09 0.13 0.15 -0.55 8.24 7.88 3h42H1 VAL 160 HA -0.07 0.28 0.81 -0.75 4.13 4.40 3h42H1 VAL 160 HB -0.24 0.07 -0.02 -0.04 2.12 1.90 3h42H1 VAL 160 HG13 -0.99 -0.01 -0.14 -0.04 0.97 -0.21 3h42H1 VAL 160 HG23 -0.20 -0.03 -0.22 -0.04 0.95 0.45 3h42H1 THR 161 H -0.06 0.58 0.32 -0.55 8.28 8.57 3h42H1 THR 161 HA -0.02 0.19 0.96 -0.75 4.39 4.76 3h42H1 THR 161 HB -0.02 0.03 0.05 -0.04 4.32 4.34 3h42H1 THR 161 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.07 3h42H1 VAL 162 H 0.00 0.24 0.15 -0.55 8.24 8.08 3h42H1 VAL 162 HA -0.12 0.35 1.01 -0.75 4.13 4.63 3h42H1 VAL 162 HB 0.05 -0.03 0.03 -0.04 2.12 2.13 3h42H1 VAL 162 HG13 -0.23 -0.01 -0.20 -0.04 0.97 0.49 3h42H1 VAL 162 HG23 -0.04 -0.00 -0.30 -0.04 0.95 0.57 3h42H1 SER 163 H -0.17 0.56 0.32 -0.55 8.46 8.63 3h42H1 SER 163 HA 0.09 0.24 0.83 -0.75 4.49 4.90 3h42H1 SER 163 HB2 0.04 -0.03 0.10 -0.04 3.95 4.03 3h42H1 SER 163 HB3 -0.00 0.07 -0.08 -0.04 3.93 3.88 3h42H1 TRP 164 H 0.26 0.32 0.20 -0.55 7.97 8.20 3h42H1 TRP 164 HA 0.05 0.29 1.17 -0.75 4.62 5.37 3h42H1 TRP 164 HB2 0.06 0.22 0.08 -0.04 3.23 3.54 3h42H1 TRP 164 HB3 0.10 -0.01 -0.05 -0.04 3.23 3.23 3h42H1 TRP 164 HD1 0.04 0.03 -0.29 -0.04 7.22 6.95 3h42H1 TRP 164 HE1 0.05 -0.02 -0.32 -0.04 10.20 9.86 3h42H1 TRP 164 HE3 0.13 -0.07 -0.30 -0.04 7.59 7.31 3h42H1 TRP 164 HZ2 0.03 0.11 -0.14 -0.04 7.44 7.40 3h42H1 TRP 164 HZ3 0.09 0.02 -0.32 -0.04 7.13 6.87 3h42H1 TRP 164 HH2 0.03 0.00 -0.33 -0.04 7.19 6.85 3h42H1 ASN 165 H 0.20 0.83 0.34 -0.55 8.53 9.36 3h42H1 ASN 165 HA 0.08 0.07 0.34 -0.75 4.76 4.50 3h42H1 ASN 165 HB2 0.16 0.02 -0.05 -0.04 2.88 2.96 3h42H1 ASN 165 HB3 0.07 0.05 0.22 -0.04 2.79 3.09 3h42H1 ASN 165 HD21 -0.04 0.27 0.12 -0.04 7.03 7.34 3h42H1 ASN 165 HD22 0.07 -0.03 -0.02 -0.04 7.74 7.72 3h42H1 SER 166 H 0.03 0.09 -0.41 -0.55 8.46 7.62 3h42H1 SER 166 HA 0.00 0.02 0.17 -0.75 4.49 3.93 3h42H1 SER 166 HB2 0.02 0.19 -0.17 -0.04 3.95 3.95 3h42H1 SER 166 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 3h42H1 GLY 167 H 0.09 0.23 -0.34 -0.55 8.43 7.87 3h42H1 GLY 167 HA2 0.08 -0.02 0.29 -0.51 4.01 3.84 3h42H1 GLY 167 HA3 0.04 0.16 0.53 -0.51 4.01 4.23 3h42H1 ALA 168 H 0.07 0.44 -0.40 -0.55 8.40 7.96 3h42H1 ALA 168 HA 0.04 0.06 0.46 -0.75 4.34 4.15 3h42H1 ALA 168 HB3 0.05 0.00 0.10 -0.04 1.41 1.52 3h42H1 LEU 169 H 0.13 0.30 -0.25 -0.55 8.37 8.01 3h42H1 LEU 169 HA 0.08 0.12 0.91 -0.75 4.35 4.70 3h42H1 LEU 169 HB2 0.15 0.02 -0.12 -0.04 1.64 1.65 3h42H1 LEU 169 HB3 0.25 -0.06 -0.06 -0.04 1.64 1.73 3h42H1 LEU 169 HG 0.02 0.00 -0.31 -0.04 1.64 1.31 3h42H1 LEU 169 HD13 0.06 -0.01 -0.00 -0.04 0.93 0.94 3h42H1 LEU 169 HD23 0.19 -0.01 -0.14 -0.04 0.89 0.89 3h42H1 THR 170 H 0.05 -0.00 0.16 -0.55 8.28 7.93 3h42H1 THR 170 HA 0.08 0.18 0.91 -0.75 4.39 4.81 3h42H1 THR 170 HB 0.04 -0.01 0.04 -0.04 4.32 4.35 3h42H1 THR 170 HG23 0.06 0.02 -0.21 -0.04 1.22 1.05 3h42H1 SER 171 H 0.02 -0.03 0.19 -0.55 8.46 8.09 3h42H1 SER 171 HA -0.01 0.08 0.62 -0.75 4.49 4.42 3h42H1 SER 171 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 3h42H1 SER 171 HB3 -0.00 0.01 0.18 -0.04 3.93 4.08 3h42H1 GLY 172 H -0.03 0.17 0.23 -0.55 8.43 8.25 3h42H1 GLY 172 HA2 -0.05 -0.00 0.36 -0.51 4.01 3.82 3h42H1 GLY 172 HA3 -0.07 0.25 0.64 -0.51 4.01 4.32 3h42H1 VAL 173 H -0.03 0.29 -0.31 -0.55 8.24 7.64 3h42H1 VAL 173 HA -0.12 0.17 0.74 -0.75 4.13 4.17 3h42H1 VAL 173 HB 0.05 0.11 0.13 -0.04 2.12 2.37 3h42H1 VAL 173 HG13 0.23 -0.03 -0.22 -0.04 0.97 0.91 3h42H1 VAL 173 HG23 -0.09 0.01 -0.28 -0.04 0.95 0.54 3h42H1 HIS 174 H 0.12 0.95 0.38 -0.55 8.41 9.32 3h42H1 HIS 174 HA -0.03 0.14 0.83 -0.75 4.63 4.81 3h42H1 HIS 174 HB2 -0.05 0.01 -0.11 -0.04 3.26 3.07 3h42H1 HIS 174 HB3 0.08 -0.04 0.14 -0.04 3.20 3.34 3h42H1 HIS 174 HD2 -0.26 0.08 -0.16 -0.04 6.97 6.59 3h42H1 HIS 174 HE1 -0.45 -0.02 -0.04 -0.04 7.75 7.20 3h42H1 THR 175 H 0.21 0.21 0.09 -0.55 8.28 8.24 3h42H1 THR 175 HA 0.25 0.10 1.14 -0.75 4.39 5.12 3h42H1 THR 175 HB 0.13 -0.00 0.17 -0.04 4.32 4.58 3h42H1 THR 175 HG23 0.12 0.01 -0.14 -0.04 1.22 1.18 3h42H1 PHE 176 H 0.38 0.67 0.39 -0.55 8.34 9.23 3h42H1 PHE 176 HA -0.03 0.10 0.46 -0.75 4.62 4.39 3h42H1 PHE 176 HB2 -0.03 -0.06 0.19 -0.04 3.15 3.21 3h42H1 PHE 176 HB3 -0.03 0.11 0.06 -0.04 3.06 3.16 3h42H1 PHE 176 HD2 -0.14 0.06 0.01 -0.04 7.28 7.17 3h42H1 PHE 176 HE2 -0.18 -0.00 -0.03 -0.04 7.38 7.12 3h42H1 PHE 176 HZ -0.13 -0.02 -0.05 -0.04 7.32 7.07 3h42H1 PRO 177 HA 0.11 0.00 0.57 -0.51 4.44 4.61 3h42H1 PRO 177 HB2 0.11 0.05 0.05 -0.04 2.28 2.44 3h42H1 PRO 177 HB3 0.08 0.01 0.13 -0.04 2.02 2.19 3h42H1 PRO 177 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 3h42H1 PRO 177 HG3 0.06 0.05 0.11 -0.04 2.03 2.21 3h42H1 PRO 177 HD2 0.14 0.06 0.22 -0.04 3.68 4.07 3h42H1 PRO 177 HD3 0.00 0.17 0.26 -0.04 3.65 4.04 3h42H1 ALA 178 H 0.13 0.03 0.17 -0.55 8.40 8.18 3h42H1 ALA 178 HA 0.16 0.12 0.49 -0.75 4.34 4.35 3h42H1 ALA 178 HB3 0.21 -0.02 -0.01 -0.04 1.41 1.55 3h42H1 VAL 179 H 0.11 0.58 0.42 -0.55 8.24 8.80 3h42H1 VAL 179 HA 0.08 0.14 0.87 -0.75 4.13 4.47 3h42H1 VAL 179 HB 0.04 0.03 0.10 -0.04 2.12 2.25 3h42H1 VAL 179 HG13 0.02 0.03 0.02 -0.04 0.97 1.00 3h42H1 VAL 179 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 3h42H1 LEU 180 H 0.03 0.18 0.11 -0.55 8.37 8.14 3h42H1 LEU 180 HA -0.31 0.19 0.88 -0.75 4.35 4.36 3h42H1 LEU 180 HB2 -0.05 -0.00 -0.02 -0.04 1.64 1.53 3h42H1 LEU 180 HB3 -0.04 -0.03 0.12 -0.04 1.64 1.65 3h42H1 LEU 180 HG -0.16 0.05 -0.29 -0.04 1.64 1.20 3h42H1 LEU 180 HD13 -0.77 0.01 -0.16 -0.04 0.93 -0.03 3h42H1 LEU 180 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 3h42H1 GLN 181 H -0.21 0.78 0.24 -0.55 8.47 8.73 3h42H1 GLN 181 HA -0.06 0.11 0.52 -0.75 4.36 4.17 3h42H1 GLN 181 HB2 -0.10 -0.11 0.09 -0.04 2.15 1.98 3h42H1 GLN 181 HB3 -0.06 -0.08 0.10 -0.04 2.02 1.94 3h42H1 GLN 181 HG2 -0.04 -0.01 -0.08 -0.04 2.40 2.23 3h42H1 GLN 181 HG3 -0.09 0.17 -0.04 -0.04 2.39 2.40 3h42H1 GLN 181 HE21 -0.02 -0.04 -0.13 -0.04 6.97 6.74 3h42H1 GLN 181 HE22 -0.07 0.03 -0.58 -0.04 7.69 7.02 3h42H1 SER 182 H -0.05 0.17 0.17 -0.55 8.46 8.20 3h42H1 SER 182 HA -0.05 0.12 0.48 -0.75 4.49 4.28 3h42H1 SER 182 HB2 -0.04 -0.03 0.07 -0.04 3.95 3.90 3h42H1 SER 182 HB3 -0.03 0.05 0.05 -0.04 3.93 3.95 3h42H1 SER 183 H -0.07 0.01 -0.33 -0.55 8.46 7.52 3h42H1 SER 183 HA -0.07 0.11 0.37 -0.75 4.49 4.16 3h42H1 SER 183 HB2 -0.06 0.07 0.06 -0.04 3.95 3.98 3h42H1 SER 183 HB3 -0.05 -0.01 0.05 -0.04 3.93 3.87 3h42H1 GLY 184 H -0.12 0.66 -0.53 -0.55 8.43 7.89 3h42H1 GLY 184 HA2 -0.16 0.03 0.26 -0.51 4.01 3.64 3h42H1 GLY 184 HA3 -0.17 0.11 0.64 -0.51 4.01 4.08 3h42H1 LEU 185 H -0.14 -0.10 -0.31 -0.55 8.37 7.27 3h42H1 LEU 185 HA -0.02 0.30 0.77 -0.75 4.35 4.65 3h42H1 LEU 185 HB2 -0.07 -0.15 -0.05 -0.04 1.64 1.33 3h42H1 LEU 185 HB3 -0.04 0.04 -0.07 -0.04 1.64 1.53 3h42H1 LEU 185 HG -0.09 -0.02 -0.26 -0.04 1.64 1.24 3h42H1 LEU 185 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 3h42H1 LEU 185 HD23 -0.03 0.04 -0.29 -0.04 0.89 0.58 3h42H1 TYR 186 H -0.14 0.85 0.33 -0.55 8.29 8.78 3h42H1 TYR 186 HA -0.18 0.28 1.06 -0.75 4.56 4.96 3h42H1 TYR 186 HB2 -1.43 0.02 -0.04 -0.04 3.06 1.57 3h42H1 TYR 186 HB3 -0.48 -0.02 -0.04 -0.04 2.98 2.40 3h42H1 TYR 186 HD2 -0.03 0.12 -0.14 -0.04 7.15 7.06 3h42H1 TYR 186 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.81 3h42H1 SER 187 H 0.02 0.55 0.36 -0.55 8.46 8.84 3h42H1 SER 187 HA 0.15 0.31 0.72 -0.75 4.49 4.92 3h42H1 SER 187 HB2 0.04 -0.04 0.08 -0.04 3.95 3.99 3h42H1 SER 187 HB3 0.09 0.09 0.06 -0.04 3.93 4.12 3h42H1 LEU 188 H 0.25 0.55 0.31 -0.55 8.37 8.94 3h42H1 LEU 188 HA 0.13 0.15 0.57 -0.75 4.35 4.44 3h42H1 LEU 188 HB2 0.16 0.23 0.08 -0.04 1.64 2.07 3h42H1 LEU 188 HB3 0.21 -0.07 -0.06 -0.04 1.64 1.67 3h42H1 LEU 188 HG 0.20 -0.04 -0.06 -0.04 1.64 1.71 3h42H1 LEU 188 HD13 0.10 0.00 -0.44 -0.04 0.93 0.55 3h42H1 LEU 188 HD23 0.11 0.02 -0.08 -0.04 0.89 0.90 3h42H1 SER 189 H 0.12 0.30 0.18 -0.55 8.46 8.52 3h42H1 SER 189 HA 0.10 0.24 1.01 -0.75 4.49 5.09 3h42H1 SER 189 HB2 -0.11 -0.02 0.03 -0.04 3.95 3.81 3h42H1 SER 189 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.87 3h42H1 SER 190 H 0.18 0.55 0.31 -0.55 8.46 8.96 3h42H1 SER 190 HA 0.30 0.21 1.05 -0.75 4.49 5.29 3h42H1 SER 190 HB2 0.21 -0.00 -0.03 -0.04 3.95 4.09 3h42H1 SER 190 HB3 0.33 -0.05 0.09 -0.04 3.93 4.27 3h42H1 VAL 191 H 0.26 0.78 0.32 -0.55 8.24 9.04 3h42H1 VAL 191 HA 0.06 0.20 1.09 -0.75 4.13 4.73 3h42H1 VAL 191 HB 0.16 0.01 0.06 -0.04 2.12 2.31 3h42H1 VAL 191 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 3h42H1 VAL 191 HG23 0.02 -0.03 -0.28 -0.04 0.95 0.62 3h42H1 VAL 192 H -0.37 0.85 0.42 -0.55 8.24 8.58 3h42H1 VAL 192 HA -0.25 0.38 0.90 -0.75 4.13 4.40 3h42H1 VAL 192 HB -1.10 -0.06 -0.19 -0.04 2.12 0.73 3h42H1 VAL 192 HG13 -1.11 -0.01 -0.09 -0.04 0.97 -0.27 3h42H1 VAL 192 HG23 -0.37 -0.01 -0.36 -0.04 0.95 0.17 3h42H1 THR 193 H -0.15 0.50 0.23 -0.55 8.28 8.31 3h42H1 THR 193 HA -0.14 0.21 0.99 -0.75 4.39 4.69 3h42H1 THR 193 HB -0.06 -0.03 0.19 -0.04 4.32 4.38 3h42H1 THR 193 HG23 -0.05 -0.02 -0.17 -0.04 1.22 0.94 3h42H1 VAL 194 H -0.15 0.72 0.37 -0.55 8.24 8.63 3h42H1 VAL 194 HA -0.08 0.22 0.94 -0.75 4.13 4.46 3h42H1 VAL 194 HB -0.05 0.02 0.03 -0.04 2.12 2.07 3h42H1 VAL 194 HG13 -0.54 0.01 -0.36 -0.04 0.97 0.04 3h42H1 VAL 194 HG23 -0.30 0.02 -0.22 -0.04 0.95 0.41 3h42H1 PRO 195 HA -0.01 0.22 0.65 -0.51 4.44 4.79 3h42H1 PRO 195 HB2 0.03 -0.15 0.14 -0.04 2.28 2.26 3h42H1 PRO 195 HB3 0.01 0.12 0.14 -0.04 2.02 2.25 3h42H1 PRO 195 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 3h42H1 PRO 195 HG3 0.01 0.08 0.09 -0.04 2.03 2.16 3h42H1 PRO 195 HD2 0.06 0.09 0.20 -0.04 3.68 3.99 3h42H1 PRO 195 HD3 -0.00 0.19 0.22 -0.04 3.65 4.03 3h42H1 SER 196 H -0.01 0.69 0.29 -0.55 8.46 8.89 3h42H1 SER 196 HA 0.00 0.04 0.40 -0.75 4.49 4.19 3h42H1 SER 196 HB2 0.00 -0.00 0.01 -0.04 3.95 3.92 3h42H1 SER 196 HB3 -0.01 -0.02 -0.25 -0.04 3.93 3.61 3h42H1 SER 197 H 0.01 0.07 -0.38 -0.55 8.46 7.62 3h42H1 SER 197 HA 0.02 0.16 0.51 -0.75 4.49 4.42 3h42H1 SER 197 HB2 0.01 0.02 0.06 -0.04 3.95 4.01 3h42H1 SER 197 HB3 0.01 0.05 0.06 -0.04 3.93 4.01 3h42H1 SER 198 H 0.05 0.25 -0.30 -0.55 8.46 7.91 3h42H1 SER 198 HA 0.04 0.09 0.50 -0.75 4.49 4.36 3h42H1 SER 198 HB2 0.08 -0.07 0.09 -0.04 3.95 4.00 3h42H1 SER 198 HB3 0.07 -0.05 0.09 -0.04 3.93 4.00 3h42H1 LEU 199 H 0.07 0.17 -0.42 -0.55 8.37 7.64 3h42H1 LEU 199 HA 0.17 0.01 0.40 -0.75 4.35 4.17 3h42H1 LEU 199 HB2 0.04 0.18 0.10 -0.04 1.64 1.92 3h42H1 LEU 199 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 3h42H1 LEU 199 HG 0.03 -0.00 0.06 -0.04 1.64 1.68 3h42H1 LEU 199 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 3h42H1 LEU 199 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 3h42H1 GLY 200 H 0.08 0.19 0.22 -0.55 8.43 8.37 3h42H1 GLY 200 HA2 0.04 -0.03 0.33 -0.51 4.01 3.84 3h42H1 GLY 200 HA3 0.03 0.15 0.55 -0.51 4.01 4.24 3h42H1 THR 201 H 0.02 0.42 -0.21 -0.55 8.28 7.96 3h42H1 THR 201 HA -0.00 0.18 0.80 -0.75 4.39 4.60 3h42H1 THR 201 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 3h42H1 THR 201 HG23 0.01 0.04 -0.15 -0.04 1.22 1.07 3h42H1 GLN 202 H -0.02 0.50 0.23 -0.55 8.47 8.63 3h42H1 GLN 202 HA -0.13 0.09 0.76 -0.75 4.36 4.32 3h42H1 GLN 202 HB2 -0.09 -0.02 0.09 -0.04 2.15 2.08 3h42H1 GLN 202 HB3 -0.13 0.03 0.07 -0.04 2.02 1.95 3h42H1 GLN 202 HG2 -0.33 -0.04 -0.09 -0.04 2.40 1.89 3h42H1 GLN 202 HG3 -1.11 0.04 -0.43 -0.04 2.39 0.85 3h42H1 GLN 202 HE21 -0.07 -0.01 0.02 -0.04 6.97 6.87 3h42H1 GLN 202 HE22 -0.07 -0.03 0.00 -0.04 7.69 7.56 3h42H1 THR 203 H -0.19 0.15 0.14 -0.55 8.28 7.83 3h42H1 THR 203 HA -0.10 0.19 0.84 -0.75 4.39 4.57 3h42H1 THR 203 HB -0.01 -0.01 -0.05 -0.04 4.32 4.21 3h42H1 THR 203 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 3h42H1 TYR 204 H 0.13 0.30 0.16 -0.55 8.29 8.33 3h42H1 TYR 204 HA 0.19 0.13 0.95 -0.75 4.56 5.07 3h42H1 TYR 204 HB2 0.16 0.14 0.15 -0.04 3.06 3.47 3h42H1 TYR 204 HB3 0.28 -0.03 -0.06 -0.04 2.98 3.13 3h42H1 TYR 204 HD2 0.05 0.01 -0.08 -0.04 7.15 7.09 3h42H1 TYR 204 HE2 -0.01 -0.01 -0.17 -0.04 6.85 6.62 3h42H1 ILE 205 H 0.35 0.16 0.15 -0.55 8.25 8.36 3h42H1 ILE 205 HA 0.10 0.35 1.04 -0.75 4.18 4.91 3h42H1 ILE 205 HB 0.05 -0.12 0.06 -0.04 1.89 1.84 3h42H1 ILE 205 HG12 0.05 0.05 -0.22 -0.04 1.49 1.32 3h42H1 ILE 205 HG13 0.07 -0.08 -0.53 -0.04 1.21 0.63 3h42H1 ILE 205 HG23 -0.04 0.01 -0.35 -0.04 0.93 0.51 3h42H1 ILE 205 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 3h42H1 CYS 206 H -0.27 0.64 0.26 -0.55 8.50 8.58 3h42H1 CYS 206 HA -1.19 0.18 1.02 -0.75 4.58 3.84 3h42H1 CYS 206 HB2 -2.01 0.03 -0.00 -0.04 2.97 0.96 3h42H1 CYS 206 HB3 -1.72 0.00 -0.02 -0.04 2.97 1.18 3h42H1 ASN 207 H -0.46 0.87 0.35 -0.55 8.53 8.75 3h42H1 ASN 207 HA -0.17 0.25 0.98 -0.75 4.76 5.07 3h42H1 ASN 207 HB2 -0.12 -0.11 0.12 -0.04 2.88 2.73 3h42H1 ASN 207 HB3 -0.09 0.07 -0.05 -0.04 2.79 2.68 3h42H1 ASN 207 HD21 -0.05 -0.03 -0.20 -0.04 7.03 6.71 3h42H1 ASN 207 HD22 -0.08 0.11 -0.16 -0.04 7.74 7.56 3h42H1 VAL 208 H -0.15 0.82 0.33 -0.55 8.24 8.70 3h42H1 VAL 208 HA -0.13 0.25 0.89 -0.75 4.13 4.38 3h42H1 VAL 208 HB -0.12 -0.03 0.12 -0.04 2.12 2.05 3h42H1 VAL 208 HG13 -0.13 0.00 -0.23 -0.04 0.97 0.58 3h42H1 VAL 208 HG23 -0.17 -0.00 -0.20 -0.04 0.95 0.54 3h42H1 ASN 209 H -0.08 0.71 0.36 -0.55 8.53 8.97 3h42H1 ASN 209 HA -0.04 0.24 1.10 -0.75 4.76 5.30 3h42H1 ASN 209 HB2 -0.05 -0.01 -0.10 -0.04 2.88 2.68 3h42H1 ASN 209 HB3 -0.05 -0.08 0.15 -0.04 2.79 2.77 3h42H1 ASN 209 HD21 -0.04 0.01 -0.09 -0.04 7.03 6.88 3h42H1 ASN 209 HD22 -0.04 -0.01 -0.08 -0.04 7.74 7.57 3h42H1 HIS 210 H 0.02 0.83 0.22 -0.55 8.41 8.93 3h42H1 HIS 210 HA -0.13 0.23 1.00 -0.75 4.63 4.97 3h42H1 HIS 210 HB2 -0.18 -0.01 -0.04 -0.04 3.26 2.99 3h42H1 HIS 210 HB3 -0.08 -0.02 0.21 -0.04 3.20 3.27 3h42H1 HIS 210 HD2 -0.22 0.13 -0.12 -0.04 6.97 6.71 3h42H1 HIS 210 HE1 0.11 0.19 -0.23 -0.04 7.75 7.77 3h42H1 LYS 211 H -0.15 0.24 0.03 -0.55 8.42 7.98 3h42H1 LYS 211 HA -0.11 0.01 0.31 -0.75 4.32 3.78 3h42H1 LYS 211 HB2 -0.12 0.09 0.09 -0.04 1.87 1.89 3h42H1 LYS 211 HB3 -0.09 0.02 0.01 -0.04 1.79 1.69 3h42H1 LYS 211 HG2 -0.06 -0.02 -0.05 -0.04 1.46 1.29 3h42H1 LYS 211 HG3 -0.07 -0.01 -0.03 -0.04 1.46 1.31 3h42H1 LYS 211 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.61 3h42H1 LYS 211 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.59 3h42H1 LYS 211 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 3h42H1 LYS 211 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.86 3h42H1 PRO 212 HA -0.15 0.05 0.39 -0.51 4.44 4.22 3h42H1 PRO 212 HB2 -0.37 0.09 -0.08 -0.04 2.28 1.88 3h42H1 PRO 212 HB3 -0.16 -0.01 0.07 -0.04 2.02 1.88 3h42H1 PRO 212 HG2 -0.28 0.25 -0.26 -0.04 2.03 1.70 3h42H1 PRO 212 HG3 -0.19 0.01 -0.04 -0.04 2.03 1.77 3h42H1 PRO 212 HD2 -0.88 0.05 -0.19 -0.04 3.68 2.61 3h42H1 PRO 212 HD3 -0.26 0.02 0.11 -0.04 3.65 3.48 3h42H1 SER 213 H -0.37 0.20 -0.47 -0.55 8.46 7.27 3h42H1 SER 213 HA 0.01 0.21 0.83 -0.75 4.49 4.78 3h42H1 SER 213 HB2 0.12 -0.02 -0.02 -0.04 3.95 3.99 3h42H1 SER 213 HB3 0.23 0.02 -0.27 -0.04 3.93 3.87 3h42H1 ASN 214 H -0.09 0.30 -0.14 -0.55 8.53 8.05 3h42H1 ASN 214 HA -0.04 -0.04 0.29 -0.75 4.76 4.22 3h42H1 ASN 214 HB2 -0.01 0.20 -0.11 -0.04 2.88 2.92 3h42H1 ASN 214 HB3 -0.02 -0.08 0.21 -0.04 2.79 2.85 3h42H1 ASN 214 HD21 -0.03 -0.03 0.01 -0.04 7.03 6.94 3h42H1 ASN 214 HD22 -0.03 -0.07 0.04 -0.04 7.74 7.64 3h42H1 THR 215 H 0.01 0.40 -0.07 -0.55 8.28 8.07 3h42H1 THR 215 HA 0.00 0.20 0.91 -0.75 4.39 4.75 3h42H1 THR 215 HB 0.08 -0.09 0.08 -0.04 4.32 4.35 3h42H1 THR 215 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.04 3h42H1 LYS 216 H -0.02 0.24 0.15 -0.55 8.42 8.24 3h42H1 LYS 216 HA -0.04 0.31 0.94 -0.75 4.32 4.78 3h42H1 LYS 216 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 3h42H1 LYS 216 HB3 -0.04 -0.01 -0.05 -0.04 1.79 1.65 3h42H1 LYS 216 HG2 -0.04 0.00 0.00 -0.04 1.46 1.39 3h42H1 LYS 216 HG3 -0.03 -0.02 -0.22 -0.04 1.46 1.14 3h42H1 LYS 216 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 3h42H1 LYS 216 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 3h42H1 LYS 216 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.85 3h42H1 LYS 216 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.81 3h42H1 VAL 217 H -0.07 0.69 0.27 -0.55 8.24 8.58 3h42H1 VAL 217 HA -0.06 0.17 0.90 -0.75 4.13 4.39 3h42H1 VAL 217 HB -0.10 -0.07 0.03 -0.04 2.12 1.95 3h42H1 VAL 217 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.67 3h42H1 VAL 217 HG23 -0.07 0.03 -0.22 -0.04 0.95 0.65 3h42H1 ASP 218 H -0.06 0.23 0.14 -0.55 8.40 8.16 3h42H1 ASP 218 HA -0.11 0.31 1.06 -0.75 4.63 5.14 3h42H1 ASP 218 HB2 -0.05 0.00 0.10 -0.04 2.71 2.73 3h42H1 ASP 218 HB3 -0.05 -0.02 -0.09 -0.04 2.70 2.50 3h42H1 LYS 219 H -0.13 0.53 0.20 -0.55 8.42 8.47 3h42H1 LYS 219 HA -0.04 0.17 0.95 -0.75 4.32 4.64 3h42H1 LYS 219 HB2 -0.09 0.04 -0.21 -0.04 1.87 1.57 3h42H1 LYS 219 HB3 -0.10 -0.06 -0.00 -0.04 1.79 1.59 3h42H1 LYS 219 HG2 -0.01 -0.07 -0.28 -0.04 1.46 1.06 3h42H1 LYS 219 HG3 0.02 0.08 -0.41 -0.04 1.46 1.11 3h42H1 LYS 219 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 3h42H1 LYS 219 HD3 -0.02 -0.04 0.12 -0.04 1.68 1.71 3h42H1 LYS 219 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.82 3h42H1 LYS 219 HE3 -0.10 0.11 -0.11 -0.04 2.99 2.85 3h42H1 LYS 220 H 0.01 0.18 0.13 -0.55 8.42 8.18 3h42H1 LYS 220 HA 0.08 0.16 0.83 -0.75 4.32 4.64 3h42H1 LYS 220 HB2 0.03 -0.04 0.05 -0.04 1.87 1.86 3h42H1 LYS 220 HB3 0.04 0.00 0.10 -0.04 1.79 1.89 3h42H1 LYS 220 HG2 0.08 0.04 -0.24 -0.04 1.46 1.30 3h42H1 LYS 220 HG3 0.07 -0.01 -0.07 -0.04 1.46 1.41 3h42H1 LYS 220 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 3h42H1 LYS 220 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 3h42H1 LYS 220 HE2 0.02 -0.07 -0.07 -0.04 2.99 2.83 3h42H1 LYS 220 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 3h42H1 VAL 221 H 0.21 0.79 0.37 -0.55 8.24 9.06 3h42H1 VAL 221 HA 0.13 0.13 0.94 -0.75 4.13 4.57 3h42H1 VAL 221 HB 0.33 -0.05 0.09 -0.04 2.12 2.45 3h42H1 VAL 221 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.91 3h42H1 VAL 221 HG23 0.29 0.01 -0.16 -0.04 0.95 1.05 3h42H1 GLU 222 H 0.09 0.21 0.15 -0.55 8.60 8.50 3h42H1 GLU 222 HA 0.11 0.17 0.94 -0.75 4.29 4.76 3h42H1 GLU 222 HB2 0.06 0.00 0.02 -0.04 2.09 2.13 3h42H1 GLU 222 HB3 0.06 0.11 0.05 -0.04 1.99 2.17 3h42H1 GLU 222 HG2 0.07 0.01 -0.11 -0.04 2.34 2.27 3h42H1 GLU 222 HG3 0.07 -0.09 -0.35 -0.04 2.34 1.94 3h42H1 PRO 223 HA 0.04 0.12 0.49 -0.51 4.44 4.58 3h42H1 PRO 223 HB2 0.03 0.02 -0.04 -0.04 2.28 2.25 3h42H1 PRO 223 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 3h42H1 PRO 223 HG2 0.05 0.05 0.01 -0.04 2.03 2.10 3h42H1 PRO 223 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 3h42H1 PRO 223 HD2 0.06 0.12 0.21 -0.04 3.68 4.02 3h42H1 PRO 223 HD3 0.10 0.15 0.27 -0.04 3.65 4.12 3h42H1 LYS 224 H 0.02 0.21 0.04 -0.55 8.42 8.15 3h42H1 LYS 224 HA 0.03 0.14 0.22 -0.75 4.32 3.95 3h42H1 LYS 224 HB2 0.02 -0.02 0.08 -0.04 1.87 1.90 3h42H1 LYS 224 HB3 0.02 0.00 0.06 -0.04 1.79 1.83 3h42H1 LYS 224 HG2 0.02 0.00 -0.00 -0.04 1.46 1.44 3h42H1 LYS 224 HG3 0.02 0.06 0.01 -0.04 1.46 1.51 3h42H1 LYS 224 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 3h42H1 LYS 224 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 3h42H1 LYS 224 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3h42H1 LYS 224 HE3 0.01 0.13 -0.13 -0.04 2.99 2.96