============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 2 0.900 -12.742 -3.778 15.439 -99.200 -91.000 TYR 3 0.840 -11.890 -11.803 16.211 -99.200 -91.000 TRP 5 1.040 -9.074 -11.001 6.350 -99.200 -91.000 TRP6 5 1.020 -9.827 -13.229 6.001 -99.200 -91.000 PHE 6 1.000 -2.917 -10.358 5.729 -99.200 -91.000 PHE 12 1.000 13.739 -6.703 17.714 -99.200 -91.000 PHE 18 1.000 4.347 -0.708 11.862 -99.200 -91.000 PHE 20 1.000 5.967 -1.984 6.577 -99.200 -91.000 TYR 40 0.840 -6.681 0.631 9.809 -99.200 -91.000 TRP 41 1.040 0.948 -2.608 8.696 -99.200 -91.000 TRP6 41 1.020 1.042 -4.858 9.388 -99.200 -91.000 TYR 42 0.840 -5.804 -0.461 16.462 -99.200 -91.000 HIS 44 0.900 -3.758 -4.804 21.939 -99.200 -91.000 PHE 49 1.000 1.074 -13.267 31.534 -99.200 -91.000 TRP 63 1.040 2.844 -1.098 15.493 -99.200 -91.000 TRP6 63 1.020 1.950 0.959 14.760 -99.200 -91.000 TYR 64 0.840 -2.480 -7.655 16.235 -99.200 -91.000 PHE 65 1.000 -3.238 -4.440 5.829 -99.200 -91.000 TYR 66 0.840 -7.401 -4.622 12.050 -99.200 -91.000 TYR 67 0.840 -6.923 -6.651 3.101 -99.200 -91.000 HIS 73 0.900 -8.713 3.998 14.462 -99.200 -91.000 TYR 78 0.840 -3.689 5.302 2.310 -99.200 -91.000 PHE 86 1.000 3.434 4.085 8.177 -99.200 -91.000 TRP 87 1.040 -3.712 6.111 7.349 -99.200 -91.000 TRP6 87 1.020 -5.773 4.965 7.161 -99.200 -91.000 HIS 109 0.900 -12.558 -17.654 5.555 -99.200 -91.000 PHE 116 1.000 5.200 -7.102 5.288 -99.200 -91.000 PHE 126 1.000 8.471 -1.668 15.114 -99.200 -91.000 TYR 127 0.840 9.472 -10.347 17.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hd4A1 PRO 64 HA -0.26 -0.03 0.20 -0.51 4.44 3.84 3hd4A1 PRO 64 HB2 -0.21 -0.02 -0.03 -0.04 2.28 1.98 3hd4A1 PRO 64 HB3 -0.21 -0.01 0.01 -0.04 2.02 1.77 3hd4A1 PRO 64 HG2 -0.06 0.01 0.02 -0.04 2.03 1.96 3hd4A1 PRO 64 HG3 -0.09 -0.00 0.03 -0.04 2.03 1.93 3hd4A1 PRO 64 HD2 -0.08 -0.01 0.06 -0.04 3.68 3.61 3hd4A1 PRO 64 HD3 -0.08 0.01 0.03 -0.04 3.65 3.57 3hd4A1 HIS 65 H -0.23 0.19 0.06 -0.55 8.41 7.89 3hd4A1 HIS 65 HA -0.22 0.19 1.00 -0.75 4.63 4.84 3hd4A1 HIS 65 HB2 -0.28 0.00 0.14 -0.04 3.26 3.09 3hd4A1 HIS 65 HB3 -0.31 -0.02 -0.04 -0.04 3.20 2.79 3hd4A1 HIS 65 HD2 -0.24 0.01 -0.07 -0.04 6.97 6.62 3hd4A1 HIS 65 HE1 -0.15 0.06 -0.17 -0.04 7.75 7.45 3hd4A1 TYR 66 H 0.02 0.22 0.12 -0.55 8.29 8.10 3hd4A1 TYR 66 HA -0.06 0.08 0.61 -0.75 4.56 4.43 3hd4A1 TYR 66 HB2 -0.18 0.14 0.13 -0.04 3.06 3.11 3hd4A1 TYR 66 HB3 -0.19 0.06 -0.05 -0.04 2.98 2.76 3hd4A1 TYR 66 HD2 -0.10 0.05 0.01 -0.04 7.15 7.06 3hd4A1 TYR 66 HE2 -0.08 0.00 -0.03 -0.04 6.85 6.70 3hd4A1 SER 67 H -0.07 0.15 0.22 -0.55 8.46 8.22 3hd4A1 SER 67 HA -0.32 0.10 0.70 -0.75 4.49 4.22 3hd4A1 SER 67 HB2 -0.48 -0.01 0.09 -0.04 3.95 3.52 3hd4A1 SER 67 HB3 -0.02 0.07 0.17 -0.04 3.93 4.10 3hd4A1 TRP 68 H 0.13 0.18 0.22 -0.55 7.97 7.95 3hd4A1 TRP 68 HA -0.17 0.12 0.54 -0.75 4.62 4.36 3hd4A1 TRP 68 HB2 -0.27 -0.01 0.11 -0.04 3.23 3.01 3hd4A1 TRP 68 HB3 -0.88 0.02 0.04 -0.04 3.23 2.37 3hd4A1 TRP 68 HD1 0.25 -0.06 0.04 -0.04 7.22 7.41 3hd4A1 TRP 68 HE1 0.03 0.58 0.00 -0.04 10.20 10.78 3hd4A1 TRP 68 HE3 -0.21 0.01 0.03 -0.04 7.59 7.38 3hd4A1 TRP 68 HZ2 -0.14 0.06 -0.17 -0.04 7.44 7.15 3hd4A1 TRP 68 HZ3 -0.17 0.04 -0.06 -0.04 7.13 6.90 3hd4A1 TRP 68 HH2 -0.77 -0.02 -0.06 -0.04 7.19 6.30 3hd4A1 PHE 69 H 0.16 0.06 -0.29 -0.55 8.34 7.71 3hd4A1 PHE 69 HA 0.15 0.40 0.91 -0.75 4.62 5.33 3hd4A1 PHE 69 HB2 0.05 -0.09 0.02 -0.04 3.15 3.09 3hd4A1 PHE 69 HB3 0.09 0.05 0.02 -0.04 3.06 3.17 3hd4A1 PHE 69 HD2 0.06 0.07 -0.13 -0.04 7.28 7.23 3hd4A1 PHE 69 HE2 -0.07 0.02 -0.17 -0.04 7.38 7.12 3hd4A1 PHE 69 HZ 0.02 0.01 -0.21 -0.04 7.32 7.09 3hd4A1 SER 70 H 0.29 0.31 0.17 -0.55 8.46 8.68 3hd4A1 SER 70 HA 0.27 0.03 0.55 -0.75 4.49 4.58 3hd4A1 SER 70 HB2 0.19 -0.06 0.06 -0.04 3.95 4.10 3hd4A1 SER 70 HB3 0.18 0.00 0.05 -0.04 3.93 4.12 3hd4A1 GLY 71 H 0.23 0.03 0.18 -0.55 8.43 8.33 3hd4A1 GLY 71 HA2 0.16 0.21 0.66 -0.51 4.01 4.53 3hd4A1 GLY 71 HA3 -0.28 -0.02 0.34 -0.51 4.01 3.55 3hd4A1 ILE 72 H 0.12 0.65 0.38 -0.55 8.25 8.85 3hd4A1 ILE 72 HA 0.08 0.14 0.97 -0.75 4.18 4.62 3hd4A1 ILE 72 HB 0.01 -0.05 0.11 -0.04 1.89 1.92 3hd4A1 ILE 72 HG12 0.10 -0.01 -0.11 -0.04 1.49 1.43 3hd4A1 ILE 72 HG13 0.10 0.03 -0.25 -0.04 1.21 1.05 3hd4A1 ILE 72 HG23 0.03 -0.00 -0.30 -0.04 0.93 0.62 3hd4A1 ILE 72 HD13 -0.43 -0.00 -0.14 -0.04 0.88 0.27 3hd4A1 THR 73 H -0.18 0.68 0.32 -0.55 8.28 8.56 3hd4A1 THR 73 HA 0.02 0.21 1.03 -0.75 4.39 4.89 3hd4A1 THR 73 HB -1.00 -0.05 0.07 -0.04 4.32 3.30 3hd4A1 THR 73 HG23 -0.07 0.06 -0.12 -0.04 1.22 1.05 3hd4A1 GLN 74 H 0.07 0.75 0.27 -0.55 8.47 9.01 3hd4A1 GLN 74 HA -0.64 0.14 0.92 -0.75 4.36 4.03 3hd4A1 GLN 74 HB2 0.10 -0.02 0.05 -0.04 2.15 2.24 3hd4A1 GLN 74 HB3 -0.07 -0.04 0.11 -0.04 2.02 1.98 3hd4A1 GLN 74 HG2 -0.44 -0.10 -0.29 -0.04 2.40 1.53 3hd4A1 GLN 74 HG3 -1.41 0.11 0.01 -0.04 2.39 1.06 3hd4A1 GLN 74 HE21 -0.03 -0.13 0.07 -0.04 6.97 6.84 3hd4A1 GLN 74 HE22 -0.34 0.31 0.09 -0.04 7.69 7.72 3hd4A1 PHE 75 H -0.58 0.60 0.33 -0.55 8.34 8.14 3hd4A1 PHE 75 HA -0.04 0.19 0.93 -0.75 4.62 4.95 3hd4A1 PHE 75 HB2 0.10 -0.03 0.08 -0.04 3.15 3.26 3hd4A1 PHE 75 HB3 0.26 -0.00 -0.13 -0.04 3.06 3.15 3hd4A1 PHE 75 HD2 0.17 -0.00 -0.25 -0.04 7.28 7.15 3hd4A1 PHE 75 HE2 0.07 0.07 -0.27 -0.04 7.38 7.20 3hd4A1 PHE 75 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 3hd4A1 GLN 76 H -0.80 0.45 0.24 -0.55 8.47 7.82 3hd4A1 GLN 76 HA -0.14 0.17 1.04 -0.75 4.36 4.67 3hd4A1 GLN 76 HB2 -0.54 -0.05 0.01 -0.04 2.15 1.52 3hd4A1 GLN 76 HB3 -0.51 -0.03 0.19 -0.04 2.02 1.64 3hd4A1 GLN 76 HG2 -0.15 0.20 -0.15 -0.04 2.40 2.26 3hd4A1 GLN 76 HG3 -0.08 -0.01 0.03 -0.04 2.39 2.29 3hd4A1 GLN 76 HE21 -0.05 -0.03 -0.04 -0.04 6.97 6.81 3hd4A1 GLN 76 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.59 3hd4A1 LYS 77 H -0.09 0.15 0.07 -0.55 8.42 7.99 3hd4A1 LYS 77 HA -0.10 0.03 0.41 -0.75 4.32 3.91 3hd4A1 LYS 77 HB2 -0.04 0.00 0.11 -0.04 1.87 1.90 3hd4A1 LYS 77 HB3 -0.03 0.02 -0.01 -0.04 1.79 1.72 3hd4A1 LYS 77 HG2 -0.03 -0.00 0.03 -0.04 1.46 1.42 3hd4A1 LYS 77 HG3 -0.03 0.02 0.00 -0.04 1.46 1.41 3hd4A1 LYS 77 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 3hd4A1 LYS 77 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 3hd4A1 LYS 77 HE2 -0.01 0.02 0.01 -0.04 2.99 2.98 3hd4A1 LYS 77 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3hd4A1 GLY 78 H -0.04 0.13 0.16 -0.55 8.43 8.13 3hd4A1 GLY 78 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 3hd4A1 GLY 78 HA3 -0.04 0.12 0.42 -0.51 4.01 4.00 3hd4A1 LYS 79 H -0.11 0.24 -0.19 -0.55 8.42 7.81 3hd4A1 LYS 79 HA -0.05 0.08 0.78 -0.75 4.32 4.38 3hd4A1 LYS 79 HB2 -0.25 0.02 0.10 -0.04 1.87 1.69 3hd4A1 LYS 79 HB3 -0.04 0.18 -0.00 -0.04 1.79 1.89 3hd4A1 LYS 79 HG2 -0.17 0.02 -0.23 -0.04 1.46 1.05 3hd4A1 LYS 79 HG3 -0.23 -0.08 -0.26 -0.04 1.46 0.85 3hd4A1 LYS 79 HD2 -0.10 -0.04 -0.04 -0.04 1.69 1.47 3hd4A1 LYS 79 HD3 -0.08 0.03 -0.03 -0.04 1.68 1.56 3hd4A1 LYS 79 HE2 -0.09 0.04 -0.13 -0.04 2.99 2.77 3hd4A1 LYS 79 HE3 -0.09 -0.07 -0.11 -0.04 2.99 2.68 3hd4A1 GLU 80 H -0.03 0.12 0.11 -0.55 8.60 8.25 3hd4A1 GLU 80 HA 0.07 0.05 0.50 -0.75 4.29 4.15 3hd4A1 GLU 80 HB2 -0.02 0.00 0.06 -0.04 2.09 2.09 3hd4A1 GLU 80 HB3 -0.09 -0.00 -0.04 -0.04 1.99 1.81 3hd4A1 GLU 80 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.26 3hd4A1 GLU 80 HG3 0.00 0.09 -0.06 -0.04 2.34 2.33 3hd4A1 PHE 81 H 0.00 0.10 0.11 -0.55 8.34 8.00 3hd4A1 PHE 81 HA -1.18 0.10 0.50 -0.75 4.62 3.29 3hd4A1 PHE 81 HB2 -1.13 0.02 0.02 -0.04 3.15 2.01 3hd4A1 PHE 81 HB3 -1.22 -0.05 0.09 -0.04 3.06 1.84 3hd4A1 PHE 81 HD2 -1.84 -0.00 -0.24 -0.04 7.28 5.15 3hd4A1 PHE 81 HE2 -0.72 -0.00 -0.15 -0.04 7.38 6.46 3hd4A1 PHE 81 HZ -1.70 0.01 -0.15 -0.04 7.32 5.44 3hd4A1 GLN 82 H -1.40 0.33 0.22 -0.55 8.47 7.07 3hd4A1 GLN 82 HA -2.15 0.06 0.35 -0.75 4.36 1.87 3hd4A1 GLN 82 HB2 -0.34 0.04 0.02 -0.04 2.15 1.83 3hd4A1 GLN 82 HB3 -0.49 0.12 -0.10 -0.04 2.02 1.52 3hd4A1 GLN 82 HG2 -0.22 -0.04 -0.21 -0.04 2.40 1.88 3hd4A1 GLN 82 HG3 -0.49 0.12 -0.26 -0.04 2.39 1.72 3hd4A1 GLN 82 HE21 -0.25 -0.03 -0.15 -0.04 6.97 6.50 3hd4A1 GLN 82 HE22 -0.31 0.02 -0.05 -0.04 7.69 7.30 3hd4A1 PHE 83 H -0.25 0.28 0.13 -0.55 8.34 7.95 3hd4A1 PHE 83 HA -0.33 0.21 0.67 -0.75 4.62 4.40 3hd4A1 PHE 83 HB2 0.07 0.06 -0.11 -0.04 3.15 3.13 3hd4A1 PHE 83 HB3 -0.10 -0.02 -0.19 -0.04 3.06 2.71 3hd4A1 PHE 83 HD2 -0.41 -0.02 -0.19 -0.04 7.28 6.63 3hd4A1 PHE 83 HE2 -1.16 -0.03 -0.18 -0.04 7.38 5.97 3hd4A1 PHE 83 HZ -0.90 -0.02 -0.13 -0.04 7.32 6.23 3hd4A1 ALA 84 H 0.06 0.12 0.08 -0.55 8.40 8.12 3hd4A1 ALA 84 HA 0.08 0.07 0.57 -0.75 4.34 4.30 3hd4A1 ALA 84 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 3hd4A1 GLU 85 H 0.10 0.09 0.19 -0.55 8.60 8.43 3hd4A1 GLU 85 HA 0.15 0.08 0.50 -0.75 4.29 4.28 3hd4A1 GLU 85 HB2 0.10 0.03 0.17 -0.04 2.09 2.35 3hd4A1 GLU 85 HB3 0.07 -0.03 0.17 -0.04 1.99 2.16 3hd4A1 GLU 85 HG2 0.07 0.03 -0.16 -0.04 2.34 2.23 3hd4A1 GLU 85 HG3 0.11 0.01 0.06 -0.04 2.34 2.48 3hd4A1 GLY 86 H 0.12 0.18 0.25 -0.55 8.43 8.44 3hd4A1 GLY 86 HA2 0.06 0.13 0.51 -0.51 4.01 4.20 3hd4A1 GLY 86 HA3 0.05 0.08 0.79 -0.51 4.01 4.43 3hd4A1 GLN 87 H 0.09 0.60 -0.16 -0.55 8.47 8.46 3hd4A1 GLN 87 HA 0.00 0.13 0.88 -0.75 4.36 4.62 3hd4A1 GLN 87 HB2 0.08 0.08 -0.01 -0.04 2.15 2.26 3hd4A1 GLN 87 HB3 -0.02 -0.09 0.04 -0.04 2.02 1.91 3hd4A1 GLN 87 HG2 0.02 0.04 -0.22 -0.04 2.40 2.20 3hd4A1 GLN 87 HG3 0.04 0.06 -0.26 -0.04 2.39 2.18 3hd4A1 GLN 87 HE21 0.00 0.22 -0.04 -0.04 6.97 7.11 3hd4A1 GLN 87 HE22 0.01 -0.00 -0.11 -0.04 7.69 7.55 3hd4A1 GLY 88 H -0.20 0.12 0.03 -0.55 8.43 7.83 3hd4A1 GLY 88 HA2 -1.64 0.02 0.14 -0.51 4.01 2.02 3hd4A1 GLY 88 HA3 -0.77 0.21 0.55 -0.51 4.01 3.50 3hd4A1 VAL 89 H -0.03 0.07 -0.30 -0.55 8.24 7.43 3hd4A1 VAL 89 HA -0.45 0.20 0.61 -0.75 4.13 3.74 3hd4A1 VAL 89 HB -0.08 -0.06 -0.09 -0.04 2.12 1.85 3hd4A1 VAL 89 HG13 -0.39 0.05 -0.20 -0.04 0.97 0.39 3hd4A1 VAL 89 HG23 0.11 0.01 -0.53 -0.04 0.95 0.50 3hd4A1 PRO 90 HA -0.79 0.17 0.43 -0.51 4.44 3.74 3hd4A1 PRO 90 HB2 -2.05 -0.01 -0.09 -0.04 2.28 0.09 3hd4A1 PRO 90 HB3 -1.13 0.00 0.08 -0.04 2.02 0.94 3hd4A1 PRO 90 HG2 -1.51 -0.02 -0.01 -0.04 2.03 0.46 3hd4A1 PRO 90 HG3 -0.46 0.05 -0.01 -0.04 2.03 1.57 3hd4A1 PRO 90 HD2 -2.30 0.04 0.06 -0.04 3.68 1.43 3hd4A1 PRO 90 HD3 -0.87 0.28 0.15 -0.04 3.65 3.18 3hd4A1 ILE 91 H -0.31 0.51 0.28 -0.55 8.25 8.18 3hd4A1 ILE 91 HA -0.10 0.15 0.81 -0.75 4.18 4.29 3hd4A1 ILE 91 HB -0.03 -0.02 -0.11 -0.04 1.89 1.70 3hd4A1 ILE 91 HG12 -0.10 0.02 -0.38 -0.04 1.49 0.99 3hd4A1 ILE 91 HG13 -0.06 0.00 -0.19 -0.04 1.21 0.93 3hd4A1 ILE 91 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 3hd4A1 ILE 91 HD13 -0.00 -0.01 -0.30 -0.04 0.88 0.53 3hd4A1 ALA 92 H 0.01 0.28 0.09 -0.55 8.40 8.24 3hd4A1 ALA 92 HA 0.06 0.12 0.71 -0.75 4.34 4.48 3hd4A1 ALA 92 HB3 0.19 0.04 -0.12 -0.04 1.41 1.47 3hd4A1 ASN 93 H 0.01 0.15 0.09 -0.55 8.53 8.24 3hd4A1 ASN 93 HA -0.01 -0.00 0.51 -0.75 4.76 4.50 3hd4A1 ASN 93 HB2 -0.00 0.03 0.14 -0.04 2.88 3.00 3hd4A1 ASN 93 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.76 3hd4A1 ASN 93 HD21 0.01 0.01 0.00 -0.04 7.03 7.02 3hd4A1 ASN 93 HD22 0.01 0.02 0.05 -0.04 7.74 7.79 3hd4A1 GLY 94 H -0.03 0.10 0.14 -0.55 8.43 8.10 3hd4A1 GLY 94 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.74 3hd4A1 GLY 94 HA3 -0.07 0.16 0.44 -0.51 4.01 4.03 3hd4A1 ILE 95 H -0.04 0.44 -0.32 -0.55 8.25 7.78 3hd4A1 ILE 95 HA -0.09 0.20 0.92 -0.75 4.18 4.46 3hd4A1 ILE 95 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 3hd4A1 ILE 95 HG12 -0.12 0.06 -0.32 -0.04 1.49 1.07 3hd4A1 ILE 95 HG13 -0.02 -0.01 -0.12 -0.04 1.21 1.02 3hd4A1 ILE 95 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 3hd4A1 ILE 95 HD13 -0.33 0.02 -0.11 -0.04 0.88 0.42 3hd4A1 PRO 96 HA -0.01 0.09 0.46 -0.51 4.44 4.47 3hd4A1 PRO 96 HB2 -0.01 -0.18 -0.01 -0.04 2.28 2.03 3hd4A1 PRO 96 HB3 -0.02 0.08 0.09 -0.04 2.02 2.14 3hd4A1 PRO 96 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 3hd4A1 PRO 96 HG3 -0.03 0.11 0.06 -0.04 2.03 2.13 3hd4A1 PRO 96 HD2 -0.07 0.08 0.19 -0.04 3.68 3.84 3hd4A1 PRO 96 HD3 -0.06 0.36 0.22 -0.04 3.65 4.13 3hd4A1 ALA 97 H 0.00 0.17 0.16 -0.55 8.40 8.18 3hd4A1 ALA 97 HA 0.02 0.13 0.41 -0.75 4.34 4.14 3hd4A1 ALA 97 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3hd4A1 SER 98 H 0.00 0.04 -0.38 -0.55 8.46 7.58 3hd4A1 SER 98 HA 0.01 0.17 0.06 -0.75 4.49 3.98 3hd4A1 SER 98 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 3hd4A1 SER 98 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 3hd4A1 GLU 99 H 0.01 0.44 -0.45 -0.55 8.60 8.06 3hd4A1 GLU 99 HA 0.04 0.18 0.80 -0.75 4.29 4.56 3hd4A1 GLU 99 HB2 -0.04 0.12 0.04 -0.04 2.09 2.17 3hd4A1 GLU 99 HB3 -0.10 -0.05 0.17 -0.04 1.99 1.97 3hd4A1 GLU 99 HG2 -0.03 -0.07 -0.11 -0.04 2.34 2.09 3hd4A1 GLU 99 HG3 -0.09 0.02 0.01 -0.04 2.34 2.24 3hd4A1 GLN 100 H 0.07 0.47 -0.37 -0.55 8.47 8.10 3hd4A1 GLN 100 HA 0.24 0.13 0.55 -0.75 4.36 4.53 3hd4A1 GLN 100 HB2 0.05 0.09 0.26 -0.04 2.15 2.51 3hd4A1 GLN 100 HB3 0.05 -0.11 0.08 -0.04 2.02 2.00 3hd4A1 GLN 100 HG2 0.05 0.11 -0.12 -0.04 2.40 2.41 3hd4A1 GLN 100 HG3 0.05 0.05 -0.15 -0.04 2.39 2.29 3hd4A1 GLN 100 HE21 -0.05 -0.09 -0.15 -0.04 6.97 6.65 3hd4A1 GLN 100 HE22 -0.10 0.33 -0.27 -0.04 7.69 7.60 3hd4A1 LYS 101 H 0.39 0.52 0.18 -0.55 8.42 8.96 3hd4A1 LYS 101 HA 0.27 0.18 0.77 -0.75 4.32 4.79 3hd4A1 LYS 101 HB2 0.15 0.00 -0.01 -0.04 1.87 1.97 3hd4A1 LYS 101 HB3 0.06 0.03 -0.12 -0.04 1.79 1.71 3hd4A1 LYS 101 HG2 0.16 -0.08 -0.44 -0.04 1.46 1.06 3hd4A1 LYS 101 HG3 0.22 -0.08 0.03 -0.04 1.46 1.58 3hd4A1 LYS 101 HD2 0.04 0.06 -0.14 -0.04 1.69 1.62 3hd4A1 LYS 101 HD3 0.03 -0.13 -0.24 -0.04 1.68 1.30 3hd4A1 LYS 101 HE2 0.06 -0.07 0.04 -0.04 2.99 2.98 3hd4A1 LYS 101 HE3 0.09 -0.05 -0.18 -0.04 2.99 2.80 3hd4A1 GLY 102 H 0.57 0.65 0.38 -0.55 8.43 9.49 3hd4A1 GLY 102 HA2 0.38 -0.03 0.47 -0.51 4.01 4.32 3hd4A1 GLY 102 HA3 -0.11 0.17 0.54 -0.51 4.01 4.09 3hd4A1 TYR 103 H -0.76 0.64 0.34 -0.55 8.29 7.95 3hd4A1 TYR 103 HA 0.05 0.18 0.94 -0.75 4.56 4.97 3hd4A1 TYR 103 HB2 -0.69 0.03 -0.11 -0.04 3.06 2.24 3hd4A1 TYR 103 HB3 -1.28 -0.03 -0.25 -0.04 2.98 1.37 3hd4A1 TYR 103 HD2 -0.05 -0.01 -0.32 -0.04 7.15 6.73 3hd4A1 TYR 103 HE2 -0.07 0.04 -0.13 -0.04 6.85 6.65 3hd4A1 TRP 104 H 0.59 0.71 0.32 -0.55 7.97 9.05 3hd4A1 TRP 104 HA 0.29 0.24 0.80 -0.75 4.62 5.19 3hd4A1 TRP 104 HB2 0.42 -0.01 0.07 -0.04 3.23 3.67 3hd4A1 TRP 104 HB3 0.25 -0.05 -0.14 -0.04 3.23 3.25 3hd4A1 TRP 104 HD1 0.55 0.04 -0.16 -0.04 7.22 7.61 3hd4A1 TRP 104 HE1 0.00 0.50 -0.04 -0.04 10.20 10.62 3hd4A1 TRP 104 HE3 0.32 -0.09 -0.55 -0.04 7.59 7.23 3hd4A1 TRP 104 HZ2 0.08 0.05 -0.10 -0.04 7.44 7.43 3hd4A1 TRP 104 HZ3 0.22 0.11 -0.02 -0.04 7.13 7.40 3hd4A1 TRP 104 HH2 0.10 0.04 -0.07 -0.04 7.19 7.22 3hd4A1 TYR 105 H 0.62 0.53 0.33 -0.55 8.29 9.22 3hd4A1 TYR 105 HA 0.21 0.35 0.97 -0.75 4.56 5.34 3hd4A1 TYR 105 HB2 0.42 -0.03 -0.06 -0.04 3.06 3.35 3hd4A1 TYR 105 HB3 0.41 0.03 0.18 -0.04 2.98 3.56 3hd4A1 TYR 105 HD2 0.24 -0.02 -0.06 -0.04 7.15 7.26 3hd4A1 TYR 105 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 3hd4A1 ARG 106 H -0.81 0.70 0.37 -0.55 8.46 8.17 3hd4A1 ARG 106 HA -1.24 0.09 0.60 -0.75 4.34 3.03 3hd4A1 ARG 106 HB2 -3.01 -0.03 0.04 -0.04 1.90 -1.15 3hd4A1 ARG 106 HB3 -0.98 -0.03 0.21 -0.04 1.80 0.97 3hd4A1 ARG 106 HG2 -0.63 -0.01 -0.50 -0.04 1.67 0.49 3hd4A1 ARG 106 HG3 -1.31 0.01 -0.15 -0.04 1.67 0.18 3hd4A1 ARG 106 HD2 -0.21 -0.01 -0.04 -0.04 3.22 2.92 3hd4A1 ARG 106 HD3 -0.37 -0.01 -0.02 -0.04 3.22 2.77 3hd4A1 HIS 107 H -0.22 0.76 0.49 -0.55 8.41 8.90 3hd4A1 HIS 107 HA -0.20 0.08 0.86 -0.75 4.63 4.61 3hd4A1 HIS 107 HB2 0.25 0.01 0.21 -0.04 3.26 3.68 3hd4A1 HIS 107 HB3 0.07 -0.07 0.33 -0.04 3.20 3.48 3hd4A1 HIS 107 HD2 0.12 -0.01 0.04 -0.04 6.97 7.08 3hd4A1 HIS 107 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.71 3hd4A1 ASN 108 H -0.31 0.22 0.08 -0.55 8.53 7.98 3hd4A1 ASN 108 HA -0.11 0.11 0.73 -0.75 4.76 4.74 3hd4A1 ASN 108 HB2 -0.27 0.04 -0.05 -0.04 2.88 2.56 3hd4A1 ASN 108 HB3 -0.16 0.05 -0.02 -0.04 2.79 2.63 3hd4A1 ASN 108 HD21 -0.05 0.00 0.03 -0.04 7.03 6.97 3hd4A1 ASN 108 HD22 -0.08 0.05 -0.01 -0.04 7.74 7.65 3hd4A1 ARG 109 H -0.04 0.11 0.14 -0.55 8.46 8.12 3hd4A1 ARG 109 HA -0.00 0.03 0.34 -0.75 4.34 3.95 3hd4A1 ARG 109 HB2 -0.04 0.20 -0.20 -0.04 1.90 1.81 3hd4A1 ARG 109 HB3 -0.01 0.00 0.21 -0.04 1.80 1.97 3hd4A1 ARG 109 HG2 -0.05 -0.03 -0.12 -0.04 1.67 1.43 3hd4A1 ARG 109 HG3 -0.02 0.01 0.00 -0.04 1.67 1.62 3hd4A1 ARG 109 HD2 -0.02 -0.03 0.19 -0.04 3.22 3.32 3hd4A1 ARG 109 HD3 -0.03 -0.02 0.04 -0.04 3.22 3.17 3hd4A1 ARG 110 H 0.04 0.05 -0.23 -0.55 8.46 7.77 3hd4A1 ARG 110 HA 0.11 0.08 0.28 -0.75 4.34 4.06 3hd4A1 ARG 110 HB2 0.07 0.07 -0.11 -0.04 1.90 1.88 3hd4A1 ARG 110 HB3 0.09 -0.00 -0.00 -0.04 1.80 1.84 3hd4A1 ARG 110 HG2 0.38 0.03 -0.25 -0.04 1.67 1.79 3hd4A1 ARG 110 HG3 0.12 0.01 -0.19 -0.04 1.67 1.57 3hd4A1 ARG 110 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3hd4A1 ARG 110 HD3 0.07 -0.03 0.05 -0.04 3.22 3.27 3hd4A1 SER 111 H 0.09 0.24 0.25 -0.55 8.46 8.49 3hd4A1 SER 111 HA 0.09 0.23 0.74 -0.75 4.49 4.79 3hd4A1 SER 111 HB2 0.04 -0.02 -0.07 -0.04 3.95 3.86 3hd4A1 SER 111 HB3 0.05 -0.06 -0.06 -0.04 3.93 3.82 3hd4A1 PHE 112 H 0.17 0.57 0.29 -0.55 8.34 8.83 3hd4A1 PHE 112 HA 0.02 0.13 0.69 -0.75 4.62 4.70 3hd4A1 PHE 112 HB2 0.02 0.04 -0.08 -0.04 3.15 3.10 3hd4A1 PHE 112 HB3 0.02 -0.05 0.05 -0.04 3.06 3.04 3hd4A1 PHE 112 HD2 0.02 -0.04 -0.20 -0.04 7.28 7.02 3hd4A1 PHE 112 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.26 3hd4A1 PHE 112 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 3hd4A1 LYS 113 H -0.58 0.19 0.06 -0.55 8.42 7.54 3hd4A1 LYS 113 HA -0.07 0.14 0.83 -0.75 4.32 4.47 3hd4A1 THR 114 H 0.08 0.51 0.21 -0.55 8.28 8.53 3hd4A1 THR 114 HA 0.30 0.12 0.47 -0.75 4.39 4.53 3hd4A1 THR 114 HB 0.12 0.00 0.15 -0.04 4.32 4.56 3hd4A1 THR 114 HG23 0.19 0.06 0.06 -0.04 1.22 1.49 3hd4A1 PRO 115 HA 0.02 0.11 0.34 -0.51 4.44 4.40 3hd4A1 PRO 115 HB2 0.04 -0.03 0.02 -0.04 2.28 2.28 3hd4A1 PRO 115 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 3hd4A1 PRO 115 HG2 0.08 0.02 0.09 -0.04 2.03 2.18 3hd4A1 PRO 115 HG3 0.09 0.08 0.10 -0.04 2.03 2.26 3hd4A1 PRO 115 HD2 0.13 0.04 0.22 -0.04 3.68 4.02 3hd4A1 PRO 115 HD3 0.25 0.19 0.22 -0.04 3.65 4.27 3hd4A1 ASP 116 H 0.04 -0.08 -0.40 -0.55 8.40 7.42 3hd4A1 ASP 116 HA 0.01 0.18 0.67 -0.75 4.63 4.74 3hd4A1 ASP 116 HB2 0.02 0.05 -0.03 -0.04 2.71 2.70 3hd4A1 ASP 116 HB3 0.02 0.03 0.03 -0.04 2.70 2.75 3hd4A1 GLY 117 H 0.02 -0.30 0.09 -0.55 8.43 7.71 3hd4A1 GLY 117 HA2 0.00 0.16 0.08 -0.51 4.01 3.73 3hd4A1 GLY 117 HA3 0.00 0.13 0.61 -0.51 4.01 4.24 3hd4A1 GLN 118 H 0.03 -0.16 0.15 -0.55 8.47 7.95 3hd4A1 GLN 118 HA 0.03 0.11 0.64 -0.75 4.36 4.39 3hd4A1 GLN 118 HB2 0.06 -0.09 0.17 -0.04 2.15 2.25 3hd4A1 GLN 118 HB3 0.04 0.10 -0.07 -0.04 2.02 2.06 3hd4A1 GLN 118 HG2 0.03 0.07 0.04 -0.04 2.40 2.50 3hd4A1 GLN 118 HG3 0.03 -0.04 0.06 -0.04 2.39 2.39 3hd4A1 GLN 118 HE21 0.04 0.02 0.02 -0.04 6.97 7.01 3hd4A1 GLN 118 HE22 0.04 0.04 0.01 -0.04 7.69 7.74 3hd4A1 GLN 119 H 0.02 0.19 0.18 -0.55 8.47 8.31 3hd4A1 GLN 119 HA 0.03 0.13 0.77 -0.75 4.36 4.54 3hd4A1 GLN 119 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 3hd4A1 GLN 119 HB3 0.02 -0.03 0.19 -0.04 2.02 2.16 3hd4A1 GLN 119 HG2 0.02 -0.03 -0.16 -0.04 2.40 2.20 3hd4A1 GLN 119 HG3 0.03 0.04 -0.16 -0.04 2.39 2.26 3hd4A1 GLN 119 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 3hd4A1 GLN 119 HE22 0.02 0.03 -0.10 -0.04 7.69 7.59 3hd4A1 LYS 120 H 0.10 0.70 0.27 -0.55 8.42 8.93 3hd4A1 LYS 120 HA 0.06 0.05 0.57 -0.75 4.32 4.25 3hd4A1 LYS 120 HB2 0.13 -0.04 0.04 -0.04 1.87 1.95 3hd4A1 LYS 120 HB3 0.20 -0.01 0.21 -0.04 1.79 2.16 3hd4A1 LYS 120 HG2 0.06 0.10 -0.27 -0.04 1.46 1.31 3hd4A1 LYS 120 HG3 0.05 -0.01 -0.01 -0.04 1.46 1.45 3hd4A1 LYS 120 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.63 3hd4A1 LYS 120 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.53 3hd4A1 LYS 120 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 3hd4A1 LYS 120 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3hd4A1 GLN 121 H 0.04 0.12 0.19 -0.55 8.47 8.28 3hd4A1 GLN 121 HA 0.05 0.21 0.75 -0.75 4.36 4.61 3hd4A1 GLN 121 HB2 0.03 -0.07 0.12 -0.04 2.15 2.19 3hd4A1 GLN 121 HB3 0.03 0.07 -0.01 -0.04 2.02 2.06 3hd4A1 GLN 121 HG2 0.03 0.04 -0.05 -0.04 2.40 2.38 3hd4A1 GLN 121 HG3 0.03 0.00 0.04 -0.04 2.39 2.42 3hd4A1 GLN 121 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 3hd4A1 GLN 121 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 3hd4A1 LEU 122 H 0.05 0.69 0.13 -0.55 8.37 8.69 3hd4A1 LEU 122 HA 0.04 0.12 0.86 -0.75 4.35 4.62 3hd4A1 LEU 122 HB2 0.06 -0.05 -0.17 -0.04 1.64 1.44 3hd4A1 LEU 122 HB3 0.05 0.04 0.01 -0.04 1.64 1.69 3hd4A1 LEU 122 HG 0.09 0.01 -0.46 -0.04 1.64 1.24 3hd4A1 LEU 122 HD13 0.11 -0.01 -0.23 -0.04 0.93 0.75 3hd4A1 LEU 122 HD23 0.04 0.02 -0.16 -0.04 0.89 0.74 3hd4A1 LEU 123 H 0.03 0.11 0.12 -0.55 8.37 8.09 3hd4A1 LEU 123 HA 0.02 0.06 0.62 -0.75 4.35 4.30 3hd4A1 LEU 123 HB2 0.02 0.15 0.16 -0.04 1.64 1.93 3hd4A1 LEU 123 HB3 -0.01 0.00 0.10 -0.04 1.64 1.69 3hd4A1 LEU 123 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 3hd4A1 LEU 123 HD13 -0.04 -0.01 -0.24 -0.04 0.93 0.60 3hd4A1 LEU 123 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.76 3hd4A1 PRO 124 HA -0.01 0.20 0.47 -0.51 4.44 4.59 3hd4A1 PRO 124 HB2 0.16 -0.03 -0.02 -0.04 2.28 2.35 3hd4A1 PRO 124 HB3 -0.18 0.04 0.02 -0.04 2.02 1.86 3hd4A1 PRO 124 HG2 0.10 0.02 0.08 -0.04 2.03 2.19 3hd4A1 PRO 124 HG3 -0.01 -0.02 0.13 -0.04 2.03 2.09 3hd4A1 PRO 124 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 3hd4A1 PRO 124 HD3 0.02 0.12 0.27 -0.04 3.65 4.01 3hd4A1 ARG 125 H -0.04 0.49 0.38 -0.55 8.46 8.74 3hd4A1 ARG 125 HA 0.08 0.27 0.93 -0.75 4.34 4.86 3hd4A1 ARG 125 HB2 -0.01 0.04 0.03 -0.04 1.90 1.92 3hd4A1 ARG 125 HB3 -0.03 -0.02 0.15 -0.04 1.80 1.85 3hd4A1 ARG 125 HG2 -0.59 0.02 -0.18 -0.04 1.67 0.88 3hd4A1 ARG 125 HG3 -0.11 0.01 -0.28 -0.04 1.67 1.26 3hd4A1 ARG 125 HD2 0.06 0.02 -0.03 -0.04 3.22 3.22 3hd4A1 ARG 125 HD3 -0.08 -0.10 -0.04 -0.04 3.22 2.96 3hd4A1 TRP 126 H 0.20 0.71 0.37 -0.55 7.97 8.70 3hd4A1 TRP 126 HA -0.01 0.29 0.96 -0.75 4.62 5.11 3hd4A1 TRP 126 HB2 -0.27 -0.01 0.10 -0.04 3.23 3.01 3hd4A1 TRP 126 HB3 -0.13 -0.02 -0.13 -0.04 3.23 2.90 3hd4A1 TRP 126 HD1 -0.04 0.10 -0.21 -0.04 7.22 7.03 3hd4A1 TRP 126 HE1 0.07 0.01 -0.12 -0.04 10.20 10.12 3hd4A1 TRP 126 HE3 -0.22 -0.08 -0.64 -0.04 7.59 6.60 3hd4A1 TRP 126 HZ2 -0.04 -0.02 -0.04 -0.04 7.44 7.29 3hd4A1 TRP 126 HZ3 0.00 0.07 -0.43 -0.04 7.13 6.74 3hd4A1 TRP 126 HH2 -0.01 -0.05 -0.13 -0.04 7.19 6.95 3hd4A1 TYR 127 H 0.55 0.62 0.41 -0.55 8.29 9.33 3hd4A1 TYR 127 HA 0.48 0.20 1.01 -0.75 4.56 5.49 3hd4A1 TYR 127 HB2 0.31 0.01 0.09 -0.04 3.06 3.42 3hd4A1 TYR 127 HB3 -0.06 0.04 0.04 -0.04 2.98 2.96 3hd4A1 TYR 127 HD2 0.22 0.11 -0.01 -0.04 7.15 7.43 3hd4A1 TYR 127 HE2 0.08 -0.01 0.00 -0.04 6.85 6.88 3hd4A1 PHE 128 H -0.11 0.19 0.16 -0.55 8.34 8.03 3hd4A1 PHE 128 HA -0.93 0.27 0.79 -0.75 4.62 4.00 3hd4A1 PHE 128 HB2 -2.87 0.02 -0.01 -0.04 3.15 0.25 3hd4A1 PHE 128 HB3 -0.78 -0.05 0.09 -0.04 3.06 2.28 3hd4A1 PHE 128 HD2 -0.94 -0.05 -0.28 -0.04 7.28 5.97 3hd4A1 PHE 128 HE2 -0.96 -0.02 -0.29 -0.04 7.38 6.06 3hd4A1 PHE 128 HZ -0.27 -0.00 -0.38 -0.04 7.32 6.63 3hd4A1 TYR 129 H -1.37 0.72 0.40 -0.55 8.29 7.48 3hd4A1 TYR 129 HA -0.45 0.06 0.82 -0.75 4.56 4.23 3hd4A1 TYR 129 HB2 -1.45 -0.00 0.04 -0.04 3.06 1.60 3hd4A1 TYR 129 HB3 -0.39 0.08 -0.17 -0.04 2.98 2.46 3hd4A1 TYR 129 HD2 -0.28 0.04 -0.11 -0.04 7.15 6.76 3hd4A1 TYR 129 HE2 0.03 0.01 -0.36 -0.04 6.85 6.49 3hd4A1 TYR 130 H 0.05 0.09 0.10 -0.55 8.29 7.98 3hd4A1 TYR 130 HA -0.04 0.18 0.71 -0.75 4.56 4.65 3hd4A1 TYR 130 HB2 0.15 0.00 0.08 -0.04 3.06 3.25 3hd4A1 TYR 130 HB3 0.14 0.06 0.16 -0.04 2.98 3.29 3hd4A1 TYR 130 HD2 0.29 0.08 0.13 -0.04 7.15 7.61 3hd4A1 TYR 130 HE2 0.06 0.00 -0.04 -0.04 6.85 6.83 3hd4A1 LEU 131 H 0.33 0.62 0.35 -0.55 8.37 9.12 3hd4A1 LEU 131 HA 0.48 -0.00 0.37 -0.75 4.35 4.44 3hd4A1 LEU 131 HB2 0.40 -0.06 -0.14 -0.04 1.64 1.81 3hd4A1 LEU 131 HB3 0.25 0.02 0.09 -0.04 1.64 1.95 3hd4A1 LEU 131 HG 0.21 0.02 -0.26 -0.04 1.64 1.57 3hd4A1 LEU 131 HD13 0.43 -0.04 -0.04 -0.04 0.93 1.24 3hd4A1 LEU 131 HD23 0.11 0.09 -0.09 -0.04 0.89 0.96 3hd4A1 GLY 132 H 0.34 0.18 0.20 -0.55 8.43 8.60 3hd4A1 GLY 132 HA2 0.16 0.37 0.47 -0.51 4.01 4.50 3hd4A1 GLY 132 HA3 0.15 -0.01 0.69 -0.51 4.01 4.32 3hd4A1 THR 133 H 0.24 0.44 -0.01 -0.55 8.28 8.40 3hd4A1 THR 133 HA 0.11 0.18 0.89 -0.75 4.39 4.82 3hd4A1 THR 133 HB 0.19 -0.13 0.13 -0.04 4.32 4.46 3hd4A1 THR 133 HG23 0.21 0.05 -0.25 -0.04 1.22 1.19 3hd4A1 GLY 134 H 0.05 0.11 0.12 -0.55 8.43 8.17 3hd4A1 GLY 134 HA2 -0.35 0.04 0.27 -0.51 4.01 3.47 3hd4A1 GLY 134 HA3 -0.70 0.13 0.28 -0.51 4.01 3.21 3hd4A1 PRO 135 HA -1.24 0.07 0.25 -0.51 4.44 3.01 3hd4A1 PRO 135 HB2 -1.29 0.06 -0.05 -0.04 2.28 0.96 3hd4A1 PRO 135 HB3 -1.01 0.04 0.07 -0.04 2.02 1.08 3hd4A1 PRO 135 HG2 -1.91 0.08 0.02 -0.04 2.03 0.18 3hd4A1 PRO 135 HG3 -1.15 0.04 0.06 -0.04 2.03 0.95 3hd4A1 PRO 135 HD2 -1.11 0.16 0.10 -0.04 3.68 2.78 3hd4A1 PRO 135 HD3 -1.96 0.11 0.14 -0.04 3.65 1.90 3hd4A1 HIS 136 H -0.25 0.18 -0.41 -0.55 8.41 7.39 3hd4A1 HIS 136 HA -0.18 0.18 0.80 -0.75 4.63 4.67 3hd4A1 HIS 136 HB2 -0.79 0.04 -0.00 -0.04 3.26 2.47 3hd4A1 HIS 136 HB3 -0.27 -0.05 0.11 -0.04 3.20 2.94 3hd4A1 HIS 136 HD2 -0.09 0.01 -0.12 -0.04 6.97 6.73 3hd4A1 HIS 136 HE1 -0.03 -0.00 -0.07 -0.04 7.75 7.61 3hd4A1 ALA 137 H -0.11 0.48 -0.47 -0.55 8.40 7.76 3hd4A1 ALA 137 HA 0.13 0.04 -0.01 -0.75 4.34 3.75 3hd4A1 ALA 137 HB3 0.03 0.05 -0.28 -0.04 1.41 1.18 3hd4A1 GLY 138 H 0.03 0.01 -0.57 -0.55 8.43 7.35 3hd4A1 GLY 138 HA2 0.05 0.16 0.55 -0.51 4.01 4.26 3hd4A1 GLY 138 HA3 0.04 -0.04 0.19 -0.51 4.01 3.69 3hd4A1 ALA 139 H 0.10 0.45 -0.28 -0.55 8.40 8.13 3hd4A1 ALA 139 HA 0.06 0.02 0.51 -0.75 4.34 4.17 3hd4A1 ALA 139 HB3 0.20 0.01 0.00 -0.04 1.41 1.58 3hd4A1 SER 140 H -0.03 0.06 0.13 -0.55 8.46 8.07 3hd4A1 SER 140 HA -0.07 0.19 0.72 -0.75 4.49 4.57 3hd4A1 SER 140 HB2 -0.12 -0.07 0.04 -0.04 3.95 3.76 3hd4A1 SER 140 HB3 -0.12 0.07 0.02 -0.04 3.93 3.86 3hd4A1 TYR 141 H -0.19 0.24 0.10 -0.55 8.29 7.89 3hd4A1 TYR 141 HA -2.08 -0.01 0.32 -0.75 4.56 2.03 3hd4A1 TYR 141 HB2 -0.26 0.13 0.17 -0.04 3.06 3.07 3hd4A1 TYR 141 HB3 -0.31 0.00 0.09 -0.04 2.98 2.72 3hd4A1 TYR 141 HD2 -0.01 -0.00 -0.10 -0.04 7.15 6.99 3hd4A1 TYR 141 HE2 0.18 0.10 -0.05 -0.04 6.85 7.04 3hd4A1 GLY 142 H -3.88 0.12 0.16 -0.55 8.43 4.29 3hd4A1 GLY 142 HA2 -0.80 -0.03 0.31 -0.51 4.01 2.99 3hd4A1 GLY 142 HA3 -0.49 0.12 0.51 -0.51 4.01 3.64 3hd4A1 ASP 143 H -0.61 0.56 -0.26 -0.55 8.40 7.54 3hd4A1 ASP 143 HA -0.05 -0.01 0.42 -0.75 4.63 4.23 3hd4A1 ASP 143 HB2 0.15 0.05 0.07 -0.04 2.71 2.94 3hd4A1 ASP 143 HB3 0.07 -0.01 -0.10 -0.04 2.70 2.62 3hd4A1 SER 144 H 0.03 0.09 0.17 -0.55 8.46 8.20 3hd4A1 SER 144 HA 0.13 0.15 0.62 -0.75 4.49 4.63 3hd4A1 SER 144 HB2 0.04 0.06 0.11 -0.04 3.95 4.12 3hd4A1 SER 144 HB3 0.03 -0.04 0.20 -0.04 3.93 4.08 3hd4A1 ILE 145 H 0.07 0.34 0.20 -0.55 8.25 8.31 3hd4A1 ILE 145 HA -0.02 0.11 0.84 -0.75 4.18 4.36 3hd4A1 ILE 145 HB -0.22 -0.01 -0.03 -0.04 1.89 1.60 3hd4A1 ILE 145 HG12 -0.10 0.02 -0.14 -0.04 1.49 1.24 3hd4A1 ILE 145 HG13 -0.02 -0.09 -0.89 -0.04 1.21 0.17 3hd4A1 ILE 145 HG23 -0.26 0.06 -0.14 -0.04 0.93 0.55 3hd4A1 ILE 145 HD13 -0.36 -0.00 -0.14 -0.04 0.88 0.34 3hd4A1 GLU 146 H 0.00 0.13 0.11 -0.55 8.60 8.30 3hd4A1 GLU 146 HA 0.05 0.02 0.52 -0.75 4.29 4.13 3hd4A1 GLU 146 HB2 -0.00 0.01 0.15 -0.04 2.09 2.21 3hd4A1 GLU 146 HB3 0.00 0.02 0.06 -0.04 1.99 2.02 3hd4A1 GLU 146 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 3hd4A1 GLU 146 HG3 0.02 0.01 0.08 -0.04 2.34 2.40 3hd4A1 GLY 147 H 0.11 0.13 0.25 -0.55 8.43 8.37 3hd4A1 GLY 147 HA2 -0.26 -0.03 0.35 -0.51 4.01 3.57 3hd4A1 GLY 147 HA3 -0.26 0.13 0.49 -0.51 4.01 3.86 3hd4A1 VAL 148 H 0.11 0.39 0.01 -0.55 8.24 8.20 3hd4A1 VAL 148 HA 0.21 0.33 1.03 -0.75 4.13 4.95 3hd4A1 VAL 148 HB -0.19 0.05 0.10 -0.04 2.12 2.03 3hd4A1 VAL 148 HG13 -1.01 -0.03 -0.20 -0.04 0.97 -0.31 3hd4A1 VAL 148 HG23 -0.22 0.00 -0.23 -0.04 0.95 0.46 3hd4A1 PHE 149 H 0.42 0.67 0.27 -0.55 8.34 9.15 3hd4A1 PHE 149 HA 0.11 0.19 1.04 -0.75 4.62 5.20 3hd4A1 PHE 149 HB2 0.17 0.01 -0.10 -0.04 3.15 3.19 3hd4A1 PHE 149 HB3 0.38 -0.08 0.06 -0.04 3.06 3.37 3hd4A1 PHE 149 HD2 0.28 -0.03 -0.15 -0.04 7.28 7.33 3hd4A1 PHE 149 HE2 0.15 0.01 0.02 -0.04 7.38 7.52 3hd4A1 PHE 149 HZ 0.06 0.14 0.12 -0.04 7.32 7.60 3hd4A1 TRP 150 H -0.34 0.16 0.15 -0.55 7.97 7.39 3hd4A1 TRP 150 HA 0.08 0.16 0.64 -0.75 4.62 4.74 3hd4A1 TRP 150 HB2 -0.57 0.00 0.14 -0.04 3.23 2.76 3hd4A1 TRP 150 HB3 -1.20 0.05 0.06 -0.04 3.23 2.09 3hd4A1 TRP 150 HD1 -0.27 0.07 0.00 -0.04 7.22 6.98 3hd4A1 TRP 150 HE1 -0.18 0.71 -0.05 -0.04 10.20 10.65 3hd4A1 TRP 150 HE3 0.02 0.21 -0.07 -0.04 7.59 7.71 3hd4A1 TRP 150 HZ2 -0.24 0.01 -0.13 -0.04 7.44 7.04 3hd4A1 TRP 150 HZ3 0.22 -0.02 -0.19 -0.04 7.13 7.10 3hd4A1 TRP 150 HH2 -0.20 0.11 -0.31 -0.04 7.19 6.75 3hd4A1 VAL 151 H 0.57 0.69 0.37 -0.55 8.24 9.33 3hd4A1 VAL 151 HA 0.40 0.13 0.74 -0.75 4.13 4.65 3hd4A1 VAL 151 HB 0.27 -0.00 -0.26 -0.04 2.12 2.09 3hd4A1 VAL 151 HG13 0.61 0.01 -0.26 -0.04 0.97 1.29 3hd4A1 VAL 151 HG23 0.53 0.01 -0.36 -0.04 0.95 1.09 3hd4A1 ALA 152 H 0.25 0.24 0.08 -0.55 8.40 8.42 3hd4A1 ALA 152 HA 0.18 0.16 0.50 -0.75 4.34 4.42 3hd4A1 ALA 152 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 3hd4A1 ASN 153 H 0.07 0.64 0.26 -0.55 8.53 8.95 3hd4A1 ASN 153 HA 0.04 0.22 0.78 -0.75 4.76 5.04 3hd4A1 ASN 153 HB2 0.03 0.03 0.20 -0.04 2.88 3.11 3hd4A1 ASN 153 HB3 0.03 0.12 0.17 -0.04 2.79 3.07 3hd4A1 ASN 153 HD21 0.01 -0.01 0.09 -0.04 7.03 7.09 3hd4A1 ASN 153 HD22 0.02 0.08 0.12 -0.04 7.74 7.91 3hd4A1 SER 154 H 0.02 0.17 0.22 -0.55 8.46 8.33 3hd4A1 SER 154 HA 0.00 0.13 0.35 -0.75 4.49 4.22 3hd4A1 SER 154 HB2 0.01 0.03 0.11 -0.04 3.95 4.05 3hd4A1 SER 154 HB3 0.02 0.02 0.16 -0.04 3.93 4.09 3hd4A1 GLN 155 H 0.01 -0.01 -0.34 -0.55 8.47 7.59 3hd4A1 GLN 155 HA -0.00 0.15 0.53 -0.75 4.36 4.29 3hd4A1 GLN 155 HB2 0.01 -0.03 -0.18 -0.04 2.15 1.91 3hd4A1 GLN 155 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 3hd4A1 GLN 155 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.31 3hd4A1 GLN 155 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.32 3hd4A1 GLN 155 HE21 0.00 0.05 -0.12 -0.04 6.97 6.86 3hd4A1 GLN 155 HE22 0.01 -0.10 -0.15 -0.04 7.69 7.41 3hd4A1 ALA 156 H -0.01 0.39 -0.43 -0.55 8.40 7.80 3hd4A1 ALA 156 HA -0.00 0.13 0.72 -0.75 4.34 4.44 3hd4A1 ALA 156 HB3 0.01 0.03 -0.11 -0.04 1.41 1.30 3hd4A1 ASP 157 H -0.02 0.27 0.13 -0.55 8.40 8.24 3hd4A1 ASP 157 HA -0.05 0.13 0.81 -0.75 4.63 4.77 3hd4A1 ASP 157 HB2 -0.02 0.06 0.08 -0.04 2.71 2.78 3hd4A1 ASP 157 HB3 -0.02 0.06 0.23 -0.04 2.70 2.93 3hd4A1 THR 158 H -0.15 0.26 0.03 -0.55 8.28 7.87 3hd4A1 THR 158 HA -0.15 0.17 0.36 -0.75 4.39 4.02 3hd4A1 THR 158 HB -0.77 -0.04 0.11 -0.04 4.32 3.57 3hd4A1 THR 158 HG23 -0.68 0.03 -0.07 -0.04 1.22 0.46 3hd4A1 ASN 159 H -0.06 0.00 -0.58 -0.55 8.53 7.34 3hd4A1 ASN 159 HA -0.04 0.14 0.68 -0.75 4.76 4.79 3hd4A1 ASN 159 HB2 -0.03 -0.01 -0.03 -0.04 2.88 2.77 3hd4A1 ASN 159 HB3 -0.02 0.01 0.06 -0.04 2.79 2.80 3hd4A1 ASN 159 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.94 3hd4A1 ASN 159 HD22 -0.03 0.00 -0.02 -0.04 7.74 7.65 3hd4A1 THR 160 H -0.01 0.40 -0.19 -0.55 8.28 7.93 3hd4A1 THR 160 HA 0.01 0.15 0.94 -0.75 4.39 4.74 3hd4A1 THR 160 HB 0.01 0.05 0.03 -0.04 4.32 4.37 3hd4A1 THR 160 HG23 -0.00 -0.04 -0.14 -0.04 1.22 1.00 3hd4A1 ARG 161 H 0.04 0.06 0.09 -0.55 8.46 8.09 3hd4A1 ARG 161 HA 0.10 0.04 0.29 -0.75 4.34 4.02 3hd4A1 ARG 161 HB2 0.09 0.13 0.14 -0.04 1.90 2.22 3hd4A1 ARG 161 HB3 0.07 -0.03 0.09 -0.04 1.80 1.89 3hd4A1 ARG 161 HG2 0.04 -0.12 0.06 -0.04 1.67 1.61 3hd4A1 ARG 161 HG3 0.04 0.06 -0.20 -0.04 1.67 1.54 3hd4A1 ARG 161 HD2 0.05 -0.02 0.03 -0.04 3.22 3.23 3hd4A1 ARG 161 HD3 0.04 -0.08 -0.01 -0.04 3.22 3.13 3hd4A1 SER 162 H 0.13 0.74 0.25 -0.55 8.46 9.04 3hd4A1 SER 162 HA 0.06 0.01 0.55 -0.75 4.49 4.36 3hd4A1 SER 162 HB2 0.21 -0.02 0.19 -0.04 3.95 4.29 3hd4A1 SER 162 HB3 0.14 0.15 0.05 -0.04 3.93 4.22 3hd4A1 ASP 163 H -0.03 0.11 0.18 -0.55 8.40 8.11 3hd4A1 ASP 163 HA -0.00 0.19 0.72 -0.75 4.63 4.78 3hd4A1 ASP 163 HB2 -0.05 -0.04 0.08 -0.04 2.71 2.67 3hd4A1 ASP 163 HB3 -0.04 -0.02 0.10 -0.04 2.70 2.70 3hd4A1 ILE 164 H -0.12 0.02 -0.15 -0.55 8.25 7.44 3hd4A1 ILE 164 HA -0.15 0.08 0.70 -0.75 4.18 4.06 3hd4A1 ILE 164 HB -0.58 -0.03 0.09 -0.04 1.89 1.32 3hd4A1 ILE 164 HG12 -0.42 -0.09 0.08 -0.04 1.49 1.02 3hd4A1 ILE 164 HG13 -0.92 0.04 0.02 -0.04 1.21 0.31 3hd4A1 ILE 164 HG23 -0.48 0.06 -0.08 -0.04 0.93 0.38 3hd4A1 ILE 164 HD13 -0.27 0.01 -0.10 -0.04 0.88 0.48 3hd4A1 VAL 165 H 0.04 0.10 0.13 -0.55 8.24 7.95 3hd4A1 VAL 165 HA 0.12 0.09 0.35 -0.75 4.13 3.93 3hd4A1 VAL 165 HB 0.17 -0.01 0.02 -0.04 2.12 2.26 3hd4A1 VAL 165 HG13 0.10 0.05 0.02 -0.04 0.97 1.10 3hd4A1 VAL 165 HG23 0.05 0.01 0.03 -0.04 0.95 1.01 3hd4A1 GLU 166 H 0.15 0.08 0.13 -0.55 8.60 8.42 3hd4A1 GLU 166 HA 0.25 0.03 0.49 -0.75 4.29 4.30 3hd4A1 GLU 166 HB2 0.08 -0.01 0.07 -0.04 2.09 2.18 3hd4A1 GLU 166 HB3 0.08 0.07 0.08 -0.04 1.99 2.18 3hd4A1 GLU 166 HG2 0.17 0.05 0.12 -0.04 2.34 2.63 3hd4A1 GLU 166 HG3 0.10 0.04 0.12 -0.04 2.34 2.56 3hd4A1 ARG 167 H -0.37 0.15 0.14 -0.55 8.46 7.82 3hd4A1 ARG 167 HA -0.78 0.05 0.42 -0.75 4.34 3.27 3hd4A1 ARG 167 HB2 -2.61 -0.03 -0.08 -0.04 1.90 -0.86 3hd4A1 ARG 167 HB3 -0.70 0.03 -0.14 -0.04 1.80 0.96 3hd4A1 ARG 167 HG2 -0.57 -0.08 -0.53 -0.04 1.67 0.45 3hd4A1 ARG 167 HG3 -1.14 -0.03 -0.18 -0.04 1.67 0.27 3hd4A1 ARG 167 HD2 -0.41 0.11 -0.67 -0.04 3.22 2.21 3hd4A1 ARG 167 HD3 -1.08 -0.04 -0.25 -0.04 3.22 1.81 3hd4A1 ASP 168 H -0.17 0.17 0.14 -0.55 8.40 8.00 3hd4A1 ASP 168 HA -0.16 0.21 0.85 -0.75 4.63 4.77 3hd4A1 ASP 168 HB2 -0.02 0.10 0.07 -0.04 2.71 2.82 3hd4A1 ASP 168 HB3 0.01 -0.01 0.19 -0.04 2.70 2.85 3hd4A1 PRO 169 HA -0.30 0.34 0.31 -0.51 4.44 4.27 3hd4A1 PRO 169 HB2 -0.39 0.01 -0.09 -0.04 2.28 1.77 3hd4A1 PRO 169 HB3 -0.55 0.03 0.06 -0.04 2.02 1.52 3hd4A1 PRO 169 HG2 -1.09 0.03 0.04 -0.04 2.03 0.97 3hd4A1 PRO 169 HG3 -2.17 0.06 0.03 -0.04 2.03 -0.10 3hd4A1 PRO 169 HD2 -0.33 0.03 0.18 -0.04 3.68 3.52 3hd4A1 PRO 169 HD3 -0.42 0.37 0.23 -0.04 3.65 3.80 3hd4A1 SER 170 H -0.17 0.07 -0.32 -0.55 8.46 7.49 3hd4A1 SER 170 HA -0.11 0.13 0.50 -0.75 4.49 4.26 3hd4A1 SER 170 HB2 -0.07 0.02 0.08 -0.04 3.95 3.94 3hd4A1 SER 170 HB3 -0.09 -0.02 0.04 -0.04 3.93 3.82 3hd4A1 SER 171 H -0.10 0.35 -0.30 -0.55 8.46 7.86 3hd4A1 SER 171 HA -0.15 0.23 1.05 -0.75 4.49 4.88 3hd4A1 SER 171 HB2 -0.17 -0.01 0.07 -0.04 3.95 3.79 3hd4A1 SER 171 HB3 -0.06 -0.05 -0.08 -0.04 3.93 3.70 3hd4A1 HIS 172 H -0.07 0.46 0.11 -0.55 8.41 8.37 3hd4A1 HIS 172 HA 0.03 0.09 0.71 -0.75 4.63 4.71 3hd4A1 HIS 172 HB2 -0.16 -0.10 -0.02 -0.04 3.26 2.95 3hd4A1 HIS 172 HB3 0.26 0.14 -0.05 -0.04 3.20 3.50 3hd4A1 HIS 172 HD2 0.18 -0.01 0.04 -0.04 6.97 7.14 3hd4A1 HIS 172 HE1 0.12 -0.05 -0.05 -0.04 7.75 7.73 3hd4A1 GLU 173 H 0.08 0.10 0.09 -0.55 8.60 8.32 3hd4A1 GLU 173 HA -0.04 0.08 0.69 -0.75 4.29 4.27 3hd4A1 GLU 173 HB2 0.05 0.06 0.01 -0.04 2.09 2.17 3hd4A1 GLU 173 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 3hd4A1 GLU 173 HG2 -0.02 0.03 -0.08 -0.04 2.34 2.23 3hd4A1 GLU 173 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 3hd4A1 ALA 174 H -0.01 0.03 0.08 -0.55 8.40 7.95 3hd4A1 ALA 174 HA 0.04 0.17 0.53 -0.75 4.34 4.33 3hd4A1 ALA 174 HB3 0.04 -0.00 -0.20 -0.04 1.41 1.21 3hd4A1 ILE 175 H 0.03 0.70 0.37 -0.55 8.25 8.79 3hd4A1 ILE 175 HA 0.09 0.16 0.88 -0.75 4.18 4.56 3hd4A1 ILE 175 HB 0.09 -0.01 0.14 -0.04 1.89 2.07 3hd4A1 ILE 175 HG12 -0.14 0.11 0.09 -0.04 1.49 1.52 3hd4A1 ILE 175 HG13 0.19 0.12 -0.17 -0.04 1.21 1.31 3hd4A1 ILE 175 HG23 0.10 0.01 -0.10 -0.04 0.93 0.90 3hd4A1 ILE 175 HD13 0.05 -0.03 0.00 -0.04 0.88 0.86 3hd4A1 PRO 176 HA 0.15 -0.01 0.47 -0.51 4.44 4.53 3hd4A1 PRO 176 HB2 0.08 0.00 -0.04 -0.04 2.28 2.28 3hd4A1 PRO 176 HB3 0.09 0.14 0.11 -0.04 2.02 2.32 3hd4A1 PRO 176 HG2 0.07 0.01 0.09 -0.04 2.03 2.16 3hd4A1 PRO 176 HG3 0.08 0.04 0.10 -0.04 2.03 2.21 3hd4A1 PRO 176 HD2 0.09 0.08 0.19 -0.04 3.68 4.01 3hd4A1 PRO 176 HD3 0.08 0.15 0.24 -0.04 3.65 4.08 3hd4A1 THR 177 H 0.15 0.17 0.19 -0.55 8.28 8.24 3hd4A1 THR 177 HA 0.02 0.10 0.67 -0.75 4.39 4.43 3hd4A1 THR 177 HB 0.15 0.00 0.10 -0.04 4.32 4.53 3hd4A1 THR 177 HG23 -0.17 -0.02 -0.21 -0.04 1.22 0.77 3hd4A1 ARG 178 H -0.29 0.31 0.26 -0.55 8.46 8.18 3hd4A1 ARG 178 HA -0.10 0.14 0.72 -0.75 4.34 4.35 3hd4A1 ARG 178 HB2 -0.08 0.05 -0.03 -0.04 1.90 1.80 3hd4A1 ARG 178 HB3 -0.02 -0.01 0.04 -0.04 1.80 1.77 3hd4A1 ARG 178 HG2 0.01 0.05 -0.55 -0.04 1.67 1.14 3hd4A1 ARG 178 HG3 0.01 -0.02 -0.10 -0.04 1.67 1.53 3hd4A1 ARG 178 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 3hd4A1 ARG 178 HD3 0.03 0.15 -0.04 -0.04 3.22 3.32 3hd4A1 PHE 179 H 0.08 0.22 0.12 -0.55 8.34 8.20 3hd4A1 PHE 179 HA -0.07 0.16 0.91 -0.75 4.62 4.86 3hd4A1 PHE 179 HB2 -0.01 0.03 -0.07 -0.04 3.15 3.06 3hd4A1 PHE 179 HB3 -0.05 -0.03 0.01 -0.04 3.06 2.95 3hd4A1 PHE 179 HD2 -0.08 0.01 -0.29 -0.04 7.28 6.87 3hd4A1 PHE 179 HE2 -0.04 0.15 -0.32 -0.04 7.38 7.13 3hd4A1 PHE 179 HZ 0.01 0.02 -0.19 -0.04 7.32 7.12 3hd4A1 ALA 180 H 0.12 0.12 0.09 -0.55 8.40 8.19 3hd4A1 ALA 180 HA 0.04 0.10 0.52 -0.75 4.34 4.24 3hd4A1 ALA 180 HB3 0.03 0.01 0.07 -0.04 1.41 1.49 3hd4A1 PRO 181 HA 0.04 0.01 0.52 -0.51 4.44 4.50 3hd4A1 PRO 181 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 3hd4A1 PRO 181 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 3hd4A1 PRO 181 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 3hd4A1 PRO 181 HG3 0.03 0.06 0.12 -0.04 2.03 2.19 3hd4A1 PRO 181 HD2 0.03 0.05 0.24 -0.04 3.68 3.95 3hd4A1 PRO 181 HD3 0.03 0.22 0.23 -0.04 3.65 4.10 3hd4A1 GLY 182 H 0.02 0.14 0.16 -0.55 8.43 8.21 3hd4A1 GLY 182 HA2 0.01 -0.01 0.28 -0.51 4.01 3.77 3hd4A1 GLY 182 HA3 0.01 0.17 0.68 -0.51 4.01 4.37 3hd4A1 THR 183 H 0.03 0.36 -0.08 -0.55 8.28 8.03 3hd4A1 THR 183 HA -0.02 0.04 0.50 -0.75 4.39 4.15 3hd4A1 THR 183 HB -0.02 -0.02 0.03 -0.04 4.32 4.27 3hd4A1 THR 183 HG23 -0.27 -0.01 -0.25 -0.04 1.22 0.65 3hd4A1 VAL 184 H -0.04 0.14 0.17 -0.55 8.24 7.96 3hd4A1 VAL 184 HA -0.08 0.08 0.65 -0.75 4.13 4.02 3hd4A1 VAL 184 HB -0.09 -0.07 0.15 -0.04 2.12 2.06 3hd4A1 VAL 184 HG13 -0.13 0.03 -0.13 -0.04 0.97 0.70 3hd4A1 VAL 184 HG23 -0.04 0.03 0.01 -0.04 0.95 0.90 3hd4A1 LEU 185 H -0.15 0.13 0.15 -0.55 8.37 7.95 3hd4A1 LEU 185 HA -0.59 0.11 0.55 -0.75 4.35 3.67 3hd4A1 LEU 185 HB2 -0.13 -0.06 0.09 -0.04 1.64 1.50 3hd4A1 LEU 185 HB3 -0.22 0.15 -0.08 -0.04 1.64 1.44 3hd4A1 LEU 185 HG -0.33 0.02 -0.06 -0.04 1.64 1.23 3hd4A1 LEU 185 HD13 -0.14 -0.02 -0.14 -0.04 0.93 0.60 3hd4A1 LEU 185 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 3hd4A1 PRO 186 HA -0.43 0.02 0.46 -0.51 4.44 3.98 3hd4A1 PRO 186 HB2 -0.59 0.03 -0.13 -0.04 2.28 1.55 3hd4A1 PRO 186 HB3 -0.79 0.10 0.21 -0.04 2.02 1.50 3hd4A1 PRO 186 HG2 -1.88 -0.05 0.02 -0.04 2.03 0.08 3hd4A1 PRO 186 HG3 -1.88 0.32 0.19 -0.04 2.03 0.62 3hd4A1 PRO 186 HD2 -0.86 0.03 0.11 -0.04 3.68 2.92 3hd4A1 PRO 186 HD3 -1.70 0.14 0.21 -0.04 3.65 2.26 3hd4A1 GLN 187 H -0.17 0.09 0.16 -0.55 8.47 8.01 3hd4A1 GLN 187 HA -0.07 0.06 0.47 -0.75 4.36 4.05 3hd4A1 GLN 187 HB2 -0.10 -0.01 0.16 -0.04 2.15 2.16 3hd4A1 GLN 187 HB3 -0.10 0.01 -0.05 -0.04 2.02 1.84 3hd4A1 GLN 187 HG2 -0.05 0.00 0.06 -0.04 2.40 2.38 3hd4A1 GLN 187 HG3 -0.08 0.03 0.05 -0.04 2.39 2.35 3hd4A1 GLN 187 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 3hd4A1 GLN 187 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 3hd4A1 GLY 188 H -0.17 0.15 0.19 -0.55 8.43 8.05 3hd4A1 GLY 188 HA2 -1.00 -0.02 0.32 -0.51 4.01 2.80 3hd4A1 GLY 188 HA3 -0.60 0.20 0.64 -0.51 4.01 3.74 3hd4A1 PHE 189 H -0.05 0.28 0.02 -0.55 8.34 8.03 3hd4A1 PHE 189 HA -0.14 0.21 1.06 -0.75 4.62 5.00 3hd4A1 PHE 189 HB2 -0.27 0.18 -0.09 -0.04 3.15 2.93 3hd4A1 PHE 189 HB3 -0.16 -0.03 -0.18 -0.04 3.06 2.66 3hd4A1 PHE 189 HD2 -0.18 0.07 -0.60 -0.04 7.28 6.53 3hd4A1 PHE 189 HE2 -0.01 0.01 -0.39 -0.04 7.38 6.95 3hd4A1 PHE 189 HZ 0.02 -0.01 -0.12 -0.04 7.32 7.17 3hd4A1 TYR 190 H -0.03 0.70 0.31 -0.55 8.29 8.73 3hd4A1 TYR 190 HA 0.17 0.18 0.79 -0.75 4.56 4.95 3hd4A1 TYR 190 HB2 0.08 0.05 0.06 -0.04 3.06 3.21 3hd4A1 TYR 190 HB3 0.19 0.00 -0.10 -0.04 2.98 3.03 3hd4A1 TYR 190 HD2 0.15 0.03 -0.38 -0.04 7.15 6.91 3hd4A1 TYR 190 HE2 0.06 -0.02 -0.12 -0.04 6.85 6.74 3hd4A1 VAL 191 H 0.26 0.23 0.12 -0.55 8.24 8.30 3hd4A1 VAL 191 HA 0.17 0.09 0.66 -0.75 4.13 4.29 3hd4A1 VAL 191 HB 0.19 0.14 0.12 -0.04 2.12 2.52 3hd4A1 VAL 191 HG13 0.18 0.09 -0.13 -0.04 0.97 1.07 3hd4A1 VAL 191 HG23 0.25 -0.01 -0.07 -0.04 0.95 1.07 3hd4A1 GLU 192 H 0.17 0.64 0.38 -0.55 8.60 9.24 3hd4A1 GLU 192 HA 0.26 -0.02 0.50 -0.75 4.29 4.27 3hd4A1 GLU 192 HB2 0.16 0.02 0.18 -0.04 2.09 2.41 3hd4A1 GLU 192 HB3 0.16 -0.03 0.05 -0.04 1.99 2.13 3hd4A1 GLU 192 HG2 0.09 0.03 -0.01 -0.04 2.34 2.42 3hd4A1 GLU 192 HG3 0.11 -0.05 -0.01 -0.04 2.34 2.35 3hd4A1 GLY 193 H 0.13 0.13 0.20 -0.55 8.43 8.34 3hd4A1 GLY 193 HA2 0.08 0.01 0.33 -0.51 4.01 3.92 3hd4A1 GLY 193 HA3 0.11 0.08 0.45 -0.51 4.01 4.14 3hd4A1 SER 194 H 0.12 0.24 -0.23 -0.55 8.46 8.04 3hd4A1 SER 194 HA 0.06 -0.00 0.14 -0.75 4.49 3.93 3hd4A1 SER 194 HB2 0.05 -0.03 -0.36 -0.04 3.95 3.57 3hd4A1 SER 194 HB3 0.06 0.13 0.31 -0.04 3.93 4.39