============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 3 1.000 39.119 45.066 89.605 -99.200 -91.000 PHE 7 1.000 48.630 48.817 99.294 -99.200 -91.000 TRP 12 1.040 59.305 58.207 108.667 -99.200 -91.000 TRP6 12 1.020 57.577 58.822 110.139 -99.200 -91.000 HIS 13 0.900 57.144 55.358 111.847 -99.200 -91.000 PHE 24 1.000 44.193 46.463 98.608 -99.200 -91.000 PHE 41 1.000 53.652 50.354 90.947 -99.200 -91.000 TYR 47 0.840 55.038 67.166 99.970 -99.200 -91.000 HIS 52 0.900 55.665 56.489 92.238 -99.200 -91.000 TYR 62 0.840 48.312 50.100 87.673 -99.200 -91.000 PHE 70 1.000 51.623 55.580 112.121 -99.200 -91.000 TYR 77 0.840 60.945 69.854 113.908 -99.200 -91.000 HIS 79 0.900 55.606 65.615 111.981 -99.200 -91.000 PHE 81 1.000 51.652 73.489 108.583 -99.200 -91.000 HIS 109 0.900 43.461 63.833 117.190 -99.200 -91.000 HIS 110 0.900 51.480 64.510 119.677 -99.200 -91.000 PHE 111 1.000 52.932 56.667 117.582 -99.200 -91.000 HIS 112 0.900 54.985 58.880 124.290 -99.200 -91.000 HIS 117 0.900 50.750 53.966 122.959 -99.200 -91.000 HIS 118 0.900 55.624 49.523 116.819 -99.200 -91.000 PHE 120 1.000 44.878 51.520 118.925 -99.200 -91.000 PHE 121 1.000 48.986 53.883 116.666 -99.200 -91.000 HIS 122 0.900 52.892 46.419 113.613 -99.200 -91.000 HIS 124 0.900 43.030 51.987 112.941 -99.200 -91.000 PHE 125 1.000 48.418 51.961 109.147 -99.200 -91.000 HIS 134 0.900 35.957 43.420 102.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1di0A1 THR 11 HA 0.12 -0.09 0.21 -0.75 4.39 3.88 1di0A1 THR 11 HB 0.30 0.00 -0.05 -0.04 4.32 4.54 1di0A1 THR 11 HG23 0.08 -0.01 0.02 -0.04 1.22 1.27 1di0A1 SER 12 H 0.16 0.10 0.09 -0.55 8.46 8.26 1di0A1 SER 12 HA -0.02 0.41 1.13 -0.75 4.49 5.25 1di0A1 SER 12 HB2 0.05 -0.08 0.12 -0.04 3.95 4.00 1di0A1 SER 12 HB3 0.04 -0.06 0.05 -0.04 3.93 3.91 1di0A1 PHE 13 H -0.35 0.41 0.32 -0.55 8.34 8.16 1di0A1 PHE 13 HA 0.02 0.15 0.79 -0.75 4.62 4.82 1di0A1 PHE 13 HB2 0.05 -0.03 0.14 -0.04 3.15 3.26 1di0A1 PHE 13 HB3 0.03 0.10 -0.22 -0.04 3.06 2.93 1di0A1 PHE 13 HD2 0.06 -0.03 -0.38 -0.04 7.28 6.89 1di0A1 PHE 13 HE2 0.05 -0.00 -0.20 -0.04 7.38 7.18 1di0A1 PHE 13 HZ 0.04 -0.02 -0.12 -0.04 7.32 7.18 1di0A1 LYS 14 H 0.21 0.22 0.29 -0.55 8.42 8.58 1di0A1 LYS 14 HA 0.08 0.32 1.08 -0.75 4.32 5.05 1di0A1 LYS 14 HB2 0.02 0.18 0.16 -0.04 1.87 2.19 1di0A1 LYS 14 HB3 0.25 -0.05 0.02 -0.04 1.79 1.97 1di0A1 LYS 14 HG2 0.06 -0.05 -0.02 -0.04 1.46 1.41 1di0A1 LYS 14 HG3 0.03 -0.03 -0.11 -0.04 1.46 1.31 1di0A1 LYS 14 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1di0A1 LYS 14 HD3 -0.14 0.08 0.05 -0.04 1.68 1.63 1di0A1 LYS 14 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1di0A1 LYS 14 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.91 1di0A1 ILE 15 H 0.26 0.55 0.33 -0.55 8.25 8.84 1di0A1 ILE 15 HA 0.34 0.24 1.03 -0.75 4.18 5.04 1di0A1 ILE 15 HB 0.31 -0.03 -0.06 -0.04 1.89 2.06 1di0A1 ILE 15 HG12 0.39 0.03 -0.22 -0.04 1.49 1.65 1di0A1 ILE 15 HG13 0.37 -0.02 -0.52 -0.04 1.21 1.01 1di0A1 ILE 15 HG23 0.32 -0.01 -0.43 -0.04 0.93 0.76 1di0A1 ILE 15 HD13 0.40 -0.00 -0.23 -0.04 0.88 1.00 1di0A1 ALA 16 H -0.02 0.46 0.30 -0.55 8.40 8.59 1di0A1 ALA 16 HA 0.11 0.23 0.91 -0.75 4.34 4.83 1di0A1 ALA 16 HB3 -0.90 -0.00 0.04 -0.04 1.41 0.51 1di0A1 PHE 17 H 0.32 0.68 0.25 -0.55 8.34 9.03 1di0A1 PHE 17 HA -0.11 0.13 0.97 -0.75 4.62 4.85 1di0A1 PHE 17 HB2 -0.06 0.04 -0.18 -0.04 3.15 2.91 1di0A1 PHE 17 HB3 0.01 -0.03 0.10 -0.04 3.06 3.10 1di0A1 PHE 17 HD2 -0.51 -0.02 -0.23 -0.04 7.28 6.47 1di0A1 PHE 17 HE2 -0.44 -0.02 -0.18 -0.04 7.38 6.69 1di0A1 PHE 17 HZ -0.09 -0.06 -0.28 -0.04 7.32 6.85 1di0A1 ILE 18 H -0.25 0.70 0.24 -0.55 8.25 8.39 1di0A1 ILE 18 HA 0.14 0.22 0.89 -0.75 4.18 4.68 1di0A1 ILE 18 HB -0.12 -0.05 0.21 -0.04 1.89 1.90 1di0A1 ILE 18 HG12 0.00 0.03 -0.15 -0.04 1.49 1.33 1di0A1 ILE 18 HG13 -0.11 -0.01 -0.17 -0.04 1.21 0.88 1di0A1 ILE 18 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.69 1di0A1 ILE 18 HD13 -0.10 -0.01 -0.18 -0.04 0.88 0.56 1di0A1 GLN 19 H 0.12 0.58 0.26 -0.55 8.47 8.88 1di0A1 GLN 19 HA -0.02 0.23 1.27 -0.75 4.36 5.09 1di0A1 GLN 19 HB2 0.14 0.03 -0.05 -0.04 2.15 2.23 1di0A1 GLN 19 HB3 0.35 -0.02 -0.11 -0.04 2.02 2.20 1di0A1 GLN 19 HG2 0.21 0.06 0.02 -0.04 2.40 2.64 1di0A1 GLN 19 HG3 0.10 -0.05 0.05 -0.04 2.39 2.45 1di0A1 GLN 19 HE21 0.04 -0.01 -0.08 -0.04 6.97 6.87 1di0A1 GLN 19 HE22 0.07 -0.01 -0.13 -0.04 7.69 7.58 1di0A1 ALA 20 H 0.04 0.50 0.27 -0.55 8.40 8.66 1di0A1 ALA 20 HA 0.04 0.25 0.48 -0.75 4.34 4.36 1di0A1 ALA 20 HB3 0.08 -0.05 -0.01 -0.04 1.41 1.39 1di0A1 ARG 21 H 0.09 0.44 0.28 -0.55 8.46 8.71 1di0A1 ARG 21 HA 0.06 0.25 1.00 -0.75 4.34 4.90 1di0A1 ARG 21 HB2 0.06 0.02 0.11 -0.04 1.90 2.06 1di0A1 ARG 21 HB3 0.04 -0.08 0.12 -0.04 1.80 1.84 1di0A1 ARG 21 HG2 0.04 0.11 -0.05 -0.04 1.67 1.73 1di0A1 ARG 21 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.56 1di0A1 ARG 21 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 1di0A1 ARG 21 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 1di0A1 TRP 22 H 0.29 0.17 0.14 -0.55 7.97 8.02 1di0A1 TRP 22 HA -0.04 0.03 0.58 -0.75 4.62 4.44 1di0A1 TRP 22 HB2 0.02 0.07 0.24 -0.04 3.23 3.52 1di0A1 TRP 22 HB3 0.07 -0.03 0.19 -0.04 3.23 3.42 1di0A1 TRP 22 HD1 -0.03 0.04 0.09 -0.04 7.22 7.28 1di0A1 TRP 22 HE1 -0.00 0.03 0.05 -0.04 10.20 10.24 1di0A1 TRP 22 HE3 0.20 0.10 0.05 -0.04 7.59 7.89 1di0A1 TRP 22 HZ2 0.12 0.03 0.04 -0.04 7.44 7.59 1di0A1 TRP 22 HZ3 -0.06 -0.13 0.04 -0.04 7.13 6.93 1di0A1 TRP 22 HH2 0.03 0.06 0.05 -0.04 7.19 7.29 1di0A1 HIS 23 H -0.62 0.15 0.26 -0.55 8.41 7.66 1di0A1 HIS 23 HA -0.36 0.00 0.38 -0.75 4.63 3.91 1di0A1 HIS 23 HB2 -0.19 0.23 -0.16 -0.04 3.26 3.11 1di0A1 HIS 23 HB3 -0.45 -0.13 0.28 -0.04 3.20 2.86 1di0A1 HIS 23 HD2 -0.32 -0.04 0.06 -0.04 6.97 6.63 1di0A1 HIS 23 HE1 -1.01 0.05 0.02 -0.04 7.75 6.77 1di0A1 ALA 24 H -0.09 0.43 -0.21 -0.55 8.40 7.98 1di0A1 ALA 24 HA -0.04 0.08 0.18 -0.75 4.34 3.80 1di0A1 ALA 24 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1di0A1 ASP 25 H -0.10 0.01 -0.48 -0.55 8.40 7.29 1di0A1 ASP 25 HA -0.02 0.11 0.36 -0.75 4.63 4.32 1di0A1 ASP 25 HB2 0.12 0.06 0.04 -0.04 2.71 2.89 1di0A1 ASP 25 HB3 0.00 -0.01 0.06 -0.04 2.70 2.72 1di0A1 ILE 26 H -0.33 0.34 -0.07 -0.55 8.25 7.64 1di0A1 ILE 26 HA -0.96 0.13 0.63 -0.75 4.18 3.22 1di0A1 ILE 26 HB -0.86 0.07 0.18 -0.04 1.89 1.24 1di0A1 ILE 26 HG12 -0.93 0.03 -0.08 -0.04 1.49 0.47 1di0A1 ILE 26 HG13 -0.59 -0.07 -0.02 -0.04 1.21 0.49 1di0A1 ILE 26 HG23 -1.54 0.01 -0.21 -0.04 0.93 -0.84 1di0A1 ILE 26 HD13 -1.28 -0.01 -0.02 -0.04 0.88 -0.47 1di0A1 VAL 27 H -0.37 0.31 -0.03 -0.55 8.24 7.61 1di0A1 VAL 27 HA -0.24 0.00 0.19 -0.75 4.13 3.32 1di0A1 VAL 27 HB -0.03 0.10 0.00 -0.04 2.12 2.15 1di0A1 VAL 27 HG13 0.14 0.01 -0.15 -0.04 0.97 0.92 1di0A1 VAL 27 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 1di0A1 ASP 28 H -0.11 0.66 -0.38 -0.55 8.40 8.02 1di0A1 ASP 28 HA 0.01 -0.04 0.30 -0.75 4.63 4.15 1di0A1 ASP 28 HB2 -0.05 0.17 0.06 -0.04 2.71 2.85 1di0A1 ASP 28 HB3 -0.01 -0.05 -0.06 -0.04 2.70 2.54 1di0A1 GLU 29 H -0.12 0.53 -0.32 -0.55 8.60 8.14 1di0A1 GLU 29 HA 0.02 0.00 0.41 -0.75 4.29 3.97 1di0A1 GLU 29 HB2 -0.16 0.11 0.23 -0.04 2.09 2.24 1di0A1 GLU 29 HB3 0.03 -0.06 -0.02 -0.04 1.99 1.89 1di0A1 GLU 29 HG2 0.08 0.20 0.13 -0.04 2.34 2.71 1di0A1 GLU 29 HG3 0.06 -0.06 0.07 -0.04 2.34 2.37 1di0A1 ALA 30 H 0.14 0.29 -0.22 -0.55 8.40 8.08 1di0A1 ALA 30 HA 0.13 0.08 0.40 -0.75 4.34 4.19 1di0A1 ALA 30 HB3 0.30 0.02 0.06 -0.04 1.41 1.76 1di0A1 ARG 31 H 0.08 0.30 -0.18 -0.55 8.46 8.11 1di0A1 ARG 31 HA -0.49 0.05 0.34 -0.75 4.34 3.48 1di0A1 ARG 31 HB2 -0.12 -0.02 -0.00 -0.04 1.90 1.72 1di0A1 ARG 31 HB3 -0.09 0.05 0.08 -0.04 1.80 1.80 1di0A1 ARG 31 HG2 -0.30 0.01 -0.36 -0.04 1.67 0.98 1di0A1 ARG 31 HG3 -1.07 -0.00 -0.04 -0.04 1.67 0.52 1di0A1 ARG 31 HD2 -0.15 0.02 -0.09 -0.04 3.22 2.96 1di0A1 ARG 31 HD3 -0.15 -0.01 -0.08 -0.04 3.22 2.94 1di0A1 LYS 32 H -0.02 0.60 -0.14 -0.55 8.42 8.31 1di0A1 LYS 32 HA -0.05 0.01 0.35 -0.75 4.32 3.88 1di0A1 LYS 32 HB2 0.00 0.14 0.22 -0.04 1.87 2.20 1di0A1 LYS 32 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 1di0A1 LYS 32 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.36 1di0A1 LYS 32 HG3 -0.01 0.22 0.06 -0.04 1.46 1.69 1di0A1 LYS 32 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1di0A1 LYS 32 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1di0A1 LYS 32 HE2 0.01 -0.03 -0.11 -0.04 2.99 2.82 1di0A1 LYS 32 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1di0A1 SER 33 H 0.02 0.57 -0.05 -0.55 8.46 8.46 1di0A1 SER 33 HA -0.00 -0.04 0.35 -0.75 4.49 4.04 1di0A1 SER 33 HB2 0.03 -0.04 0.19 -0.04 3.95 4.09 1di0A1 SER 33 HB3 0.06 0.10 0.25 -0.04 3.93 4.29 1di0A1 PHE 34 H 0.13 0.61 -0.19 -0.55 8.34 8.33 1di0A1 PHE 34 HA -0.05 0.11 0.37 -0.75 4.62 4.29 1di0A1 PHE 34 HB2 0.05 0.01 0.13 -0.04 3.15 3.30 1di0A1 PHE 34 HB3 -0.24 0.09 0.16 -0.04 3.06 3.03 1di0A1 PHE 34 HD2 -0.06 0.07 -0.14 -0.04 7.28 7.11 1di0A1 PHE 34 HE2 0.11 0.03 -0.36 -0.04 7.38 7.12 1di0A1 PHE 34 HZ 0.15 0.02 -0.21 -0.04 7.32 7.24 1di0A1 VAL 35 H 0.01 0.75 -0.06 -0.55 8.24 8.39 1di0A1 VAL 35 HA -0.11 0.03 0.32 -0.75 4.13 3.61 1di0A1 VAL 35 HB -0.06 0.07 0.11 -0.04 2.12 2.21 1di0A1 VAL 35 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.84 1di0A1 VAL 35 HG23 -0.05 0.04 0.02 -0.04 0.95 0.92 1di0A1 ALA 36 H -0.06 0.52 -0.20 -0.55 8.40 8.11 1di0A1 ALA 36 HA -0.06 0.03 0.45 -0.75 4.34 4.01 1di0A1 ALA 36 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1di0A1 GLU 37 H -0.11 0.59 0.04 -0.55 8.60 8.57 1di0A1 GLU 37 HA -0.07 -0.06 0.38 -0.75 4.29 3.79 1di0A1 GLU 37 HB2 -0.18 0.26 0.24 -0.04 2.09 2.36 1di0A1 GLU 37 HB3 -0.25 0.01 -0.00 -0.04 1.99 1.71 1di0A1 GLU 37 HG2 -0.05 -0.05 0.09 -0.04 2.34 2.28 1di0A1 GLU 37 HG3 -0.14 -0.05 0.08 -0.04 2.34 2.19 1di0A1 LEU 38 H -0.29 0.54 -0.28 -0.55 8.37 7.80 1di0A1 LEU 38 HA -0.17 -0.02 0.28 -0.75 4.35 3.68 1di0A1 LEU 38 HB2 -0.35 0.12 0.10 -0.04 1.64 1.46 1di0A1 LEU 38 HB3 -0.19 0.05 -0.10 -0.04 1.64 1.35 1di0A1 LEU 38 HG -0.93 -0.02 -0.06 -0.04 1.64 0.58 1di0A1 LEU 38 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.60 1di0A1 LEU 38 HD23 -0.23 -0.03 -0.05 -0.04 0.89 0.54 1di0A1 ALA 39 H -0.11 0.46 -0.32 -0.55 8.40 7.89 1di0A1 ALA 39 HA -0.07 -0.01 0.27 -0.75 4.34 3.78 1di0A1 ALA 39 HB3 -0.05 0.01 0.15 -0.04 1.41 1.47 1di0A1 ALA 40 H -0.05 0.61 0.06 -0.55 8.40 8.47 1di0A1 ALA 40 HA -0.02 -0.02 0.42 -0.75 4.34 3.97 1di0A1 ALA 40 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.46 1di0A1 LYS 41 H -0.02 0.45 0.01 -0.55 8.42 8.30 1di0A1 LYS 41 HA 0.01 -0.02 0.38 -0.75 4.32 3.93 1di0A1 LYS 41 HB2 0.01 0.15 0.07 -0.04 1.87 2.07 1di0A1 LYS 41 HB3 0.01 0.03 -0.09 -0.04 1.79 1.71 1di0A1 LYS 41 HG2 0.10 -0.03 -0.01 -0.04 1.46 1.48 1di0A1 LYS 41 HG3 0.03 -0.01 0.09 -0.04 1.46 1.53 1di0A1 LYS 41 HD2 0.04 -0.03 -0.00 -0.04 1.69 1.66 1di0A1 LYS 41 HD3 0.13 0.00 0.01 -0.04 1.68 1.78 1di0A1 LYS 41 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 1di0A1 LYS 41 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1di0A1 THR 42 H -0.04 0.37 -0.42 -0.55 8.28 7.64 1di0A1 THR 42 HA -0.01 0.31 1.33 -0.75 4.39 5.27 1di0A1 THR 42 HB -0.06 -0.05 0.17 -0.04 4.32 4.34 1di0A1 THR 42 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.97 1di0A1 GLY 43 H -0.03 0.63 0.05 -0.55 8.43 8.53 1di0A1 GLY 43 HA2 -0.02 0.00 0.49 -0.51 4.01 3.97 1di0A1 GLY 43 HA3 -0.02 0.06 0.75 -0.51 4.01 4.29 1di0A1 GLY 44 H -0.05 -0.05 0.03 -0.55 8.43 7.81 1di0A1 GLY 44 HA2 -0.06 0.08 0.25 -0.51 4.01 3.77 1di0A1 GLY 44 HA3 -0.04 0.05 0.46 -0.51 4.01 3.97 1di0A1 SER 45 H -0.06 0.01 0.19 -0.55 8.46 8.04 1di0A1 SER 45 HA -0.05 0.06 0.51 -0.75 4.49 4.26 1di0A1 SER 45 HB2 -0.04 0.09 0.19 -0.04 3.95 4.15 1di0A1 SER 45 HB3 -0.03 -0.07 0.15 -0.04 3.93 3.94 1di0A1 VAL 46 H -0.14 0.05 -0.54 -0.55 8.24 7.07 1di0A1 VAL 46 HA -0.43 0.30 0.97 -0.75 4.13 4.22 1di0A1 VAL 46 HB -0.25 -0.04 0.05 -0.04 2.12 1.84 1di0A1 VAL 46 HG13 -0.51 -0.01 -0.22 -0.04 0.97 0.19 1di0A1 VAL 46 HG23 -0.69 -0.01 -0.10 -0.04 0.95 0.11 1di0A1 GLU 47 H -0.11 0.26 0.05 -0.55 8.60 8.26 1di0A1 GLU 47 HA -0.04 0.18 1.01 -0.75 4.29 4.69 1di0A1 GLU 47 HB2 0.01 -0.03 -0.01 -0.04 2.09 2.02 1di0A1 GLU 47 HB3 -0.03 0.11 -0.02 -0.04 1.99 2.01 1di0A1 GLU 47 HG2 -0.04 0.07 0.06 -0.04 2.34 2.39 1di0A1 GLU 47 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.25 1di0A1 VAL 48 H 0.03 0.18 0.13 -0.55 8.24 8.03 1di0A1 VAL 48 HA 0.19 0.24 1.00 -0.75 4.13 4.81 1di0A1 VAL 48 HB 0.07 -0.04 0.14 -0.04 2.12 2.25 1di0A1 VAL 48 HG13 0.18 -0.01 -0.32 -0.04 0.97 0.78 1di0A1 VAL 48 HG23 0.16 0.01 -0.17 -0.04 0.95 0.92 1di0A1 GLU 49 H 0.26 0.42 0.25 -0.55 8.60 8.99 1di0A1 GLU 49 HA 0.03 0.09 0.79 -0.75 4.29 4.44 1di0A1 GLU 49 HB2 0.48 -0.02 0.10 -0.04 2.09 2.61 1di0A1 GLU 49 HB3 0.04 0.02 0.00 -0.04 1.99 2.01 1di0A1 GLU 49 HG2 0.11 0.01 -0.07 -0.04 2.34 2.35 1di0A1 GLU 49 HG3 0.26 0.02 -0.11 -0.04 2.34 2.47 1di0A1 ILE 50 H -0.14 0.13 0.18 -0.55 8.25 7.87 1di0A1 ILE 50 HA 0.17 0.23 0.87 -0.75 4.18 4.70 1di0A1 ILE 50 HB -0.07 -0.04 0.12 -0.04 1.89 1.87 1di0A1 ILE 50 HG12 -0.06 -0.04 -0.04 -0.04 1.49 1.31 1di0A1 ILE 50 HG13 0.00 0.02 -0.04 -0.04 1.21 1.15 1di0A1 ILE 50 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.79 1di0A1 ILE 50 HD13 -0.03 -0.01 -0.25 -0.04 0.88 0.55 1di0A1 PHE 51 H 0.32 0.65 0.38 -0.55 8.34 9.13 1di0A1 PHE 51 HA 0.07 0.12 0.88 -0.75 4.62 4.94 1di0A1 PHE 51 HB2 0.09 -0.06 0.03 -0.04 3.15 3.17 1di0A1 PHE 51 HB3 0.17 0.04 -0.01 -0.04 3.06 3.22 1di0A1 PHE 51 HD2 0.08 0.00 -0.18 -0.04 7.28 7.14 1di0A1 PHE 51 HE2 0.02 0.01 -0.11 -0.04 7.38 7.25 1di0A1 PHE 51 HZ 0.16 0.01 -0.09 -0.04 7.32 7.36 1di0A1 ASP 52 H 0.09 0.13 0.14 -0.55 8.40 8.21 1di0A1 ASP 52 HA 0.06 0.31 0.82 -0.75 4.63 5.06 1di0A1 ASP 52 HB2 0.02 -0.02 0.05 -0.04 2.71 2.72 1di0A1 ASP 52 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.65 1di0A1 VAL 53 H 0.00 0.46 0.27 -0.55 8.24 8.42 1di0A1 VAL 53 HA -0.12 0.14 0.62 -0.75 4.13 4.01 1di0A1 VAL 53 HB -0.11 0.05 -0.41 -0.04 2.12 1.61 1di0A1 VAL 53 HG13 -0.05 -0.09 -0.31 -0.04 0.97 0.49 1di0A1 VAL 53 HG23 -0.52 0.06 -0.08 -0.04 0.95 0.37 1di0A1 PRO 54 HA 0.04 0.05 0.48 -0.51 4.44 4.50 1di0A1 PRO 54 HB2 0.01 -0.08 0.13 -0.04 2.28 2.30 1di0A1 PRO 54 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1di0A1 PRO 54 HG2 0.00 0.07 0.09 -0.04 2.03 2.15 1di0A1 PRO 54 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 1di0A1 PRO 54 HD2 -0.04 0.08 0.18 -0.04 3.68 3.86 1di0A1 PRO 54 HD3 -0.05 0.22 0.19 -0.04 3.65 3.97 1di0A1 GLY 55 H 0.01 0.17 -0.01 -0.55 8.43 8.05 1di0A1 GLY 55 HA2 0.06 0.18 0.91 -0.51 4.01 4.65 1di0A1 GLY 55 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 1di0A1 ALA 56 H 0.00 0.19 0.14 -0.55 8.40 8.18 1di0A1 ALA 56 HA 0.02 0.16 0.32 -0.75 4.34 4.08 1di0A1 ALA 56 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1di0A1 TYR 57 H 0.11 0.04 -0.16 -0.55 8.29 7.73 1di0A1 TYR 57 HA -0.03 0.12 0.25 -0.75 4.56 4.14 1di0A1 TYR 57 HB2 -0.05 -0.06 0.07 -0.04 3.06 2.97 1di0A1 TYR 57 HB3 -0.04 0.03 -0.07 -0.04 2.98 2.86 1di0A1 TYR 57 HD2 -0.03 -0.01 -0.05 -0.04 7.15 7.02 1di0A1 TYR 57 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1di0A1 GLU 58 H 0.04 0.21 -0.67 -0.55 8.60 7.64 1di0A1 GLU 58 HA -0.02 0.14 0.59 -0.75 4.29 4.25 1di0A1 GLU 58 HB2 -0.02 0.02 0.00 -0.04 2.09 2.05 1di0A1 GLU 58 HB3 -0.04 0.05 0.10 -0.04 1.99 2.06 1di0A1 GLU 58 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 1di0A1 GLU 58 HG3 0.03 0.08 -0.01 -0.04 2.34 2.40 1di0A1 ILE 59 H -0.03 0.65 -0.20 -0.55 8.25 8.11 1di0A1 ILE 59 HA -0.02 0.08 0.46 -0.75 4.18 3.95 1di0A1 ILE 59 HB -0.05 0.12 0.12 -0.04 1.89 2.04 1di0A1 ILE 59 HG12 -0.04 0.00 -0.15 -0.04 1.49 1.25 1di0A1 ILE 59 HG13 -0.02 0.06 0.03 -0.04 1.21 1.24 1di0A1 ILE 59 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 1di0A1 ILE 59 HD13 -0.04 -0.03 -0.16 -0.04 0.88 0.61 1di0A1 PRO 60 HA -0.07 0.08 0.34 -0.51 4.44 4.28 1di0A1 PRO 60 HB2 -0.13 0.00 0.01 -0.04 2.28 2.12 1di0A1 PRO 60 HB3 -0.09 0.11 -0.14 -0.04 2.02 1.87 1di0A1 PRO 60 HG2 -0.14 0.07 0.04 -0.04 2.03 1.95 1di0A1 PRO 60 HG3 -0.08 0.08 -0.01 -0.04 2.03 1.98 1di0A1 PRO 60 HD2 -0.15 0.22 -0.07 -0.04 3.68 3.65 1di0A1 PRO 60 HD3 -0.08 0.12 0.10 -0.04 3.65 3.75 1di0A1 LEU 61 H -0.07 0.17 -0.23 -0.55 8.37 7.70 1di0A1 LEU 61 HA -0.05 0.10 0.44 -0.75 4.35 4.08 1di0A1 LEU 61 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 1di0A1 LEU 61 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 1di0A1 LEU 61 HG -0.00 0.02 -0.19 -0.04 1.64 1.42 1di0A1 LEU 61 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 1di0A1 LEU 61 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.82 1di0A1 HIS 62 H 0.07 0.28 -0.29 -0.55 8.41 7.92 1di0A1 HIS 62 HA -0.08 0.05 0.45 -0.75 4.63 4.30 1di0A1 HIS 62 HB2 -0.06 0.24 0.16 -0.04 3.26 3.56 1di0A1 HIS 62 HB3 -0.10 0.02 -0.01 -0.04 3.20 3.07 1di0A1 HIS 62 HD2 -0.11 -0.01 -0.13 -0.04 6.97 6.68 1di0A1 HIS 62 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 1di0A1 ALA 63 H -0.04 0.56 -0.08 -0.55 8.40 8.29 1di0A1 ALA 63 HA -0.15 -0.00 0.35 -0.75 4.34 3.79 1di0A1 ALA 63 HB3 -0.08 0.03 0.03 -0.04 1.41 1.35 1di0A1 LYS 64 H -0.07 0.62 -0.07 -0.55 8.42 8.35 1di0A1 LYS 64 HA -0.06 0.06 0.36 -0.75 4.32 3.93 1di0A1 LYS 64 HB2 -0.05 -0.02 0.10 -0.04 1.87 1.86 1di0A1 LYS 64 HB3 -0.06 0.05 0.12 -0.04 1.79 1.86 1di0A1 LYS 64 HG2 -0.04 0.01 -0.24 -0.04 1.46 1.15 1di0A1 LYS 64 HG3 -0.04 0.02 0.05 -0.04 1.46 1.44 1di0A1 LYS 64 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 1di0A1 LYS 64 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 1di0A1 LYS 64 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1di0A1 LYS 64 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.91 1di0A1 THR 65 H -0.12 0.53 -0.26 -0.55 8.28 7.88 1di0A1 THR 65 HA -0.07 0.02 0.38 -0.75 4.39 3.97 1di0A1 THR 65 HB -0.25 0.06 0.17 -0.04 4.32 4.25 1di0A1 THR 65 HG23 -0.11 -0.02 -0.10 -0.04 1.22 0.95 1di0A1 LEU 66 H -0.23 0.58 -0.08 -0.55 8.37 8.10 1di0A1 LEU 66 HA -0.10 -0.01 0.35 -0.75 4.35 3.83 1di0A1 LEU 66 HB2 -0.32 0.06 0.10 -0.04 1.64 1.43 1di0A1 LEU 66 HB3 -0.42 -0.05 -0.05 -0.04 1.64 1.08 1di0A1 LEU 66 HG -0.57 0.08 0.03 -0.04 1.64 1.13 1di0A1 LEU 66 HD13 -0.91 -0.03 -0.14 -0.04 0.93 -0.19 1di0A1 LEU 66 HD23 -0.59 -0.01 -0.04 -0.04 0.89 0.20 1di0A1 ALA 67 H -0.09 0.94 -0.06 -0.55 8.40 8.65 1di0A1 ALA 67 HA 0.04 -0.02 0.29 -0.75 4.34 3.90 1di0A1 ALA 67 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.35 1di0A1 ARG 68 H -0.03 0.50 -0.38 -0.55 8.46 7.99 1di0A1 ARG 68 HA -0.00 0.06 0.20 -0.75 4.34 3.84 1di0A1 ARG 68 HB2 -0.03 0.17 0.19 -0.04 1.90 2.20 1di0A1 ARG 68 HB3 -0.01 -0.08 0.04 -0.04 1.80 1.71 1di0A1 ARG 68 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.60 1di0A1 ARG 68 HG3 -0.01 0.01 0.02 -0.04 1.67 1.64 1di0A1 ARG 68 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 1di0A1 ARG 68 HD3 -0.03 0.25 0.01 -0.04 3.22 3.41 1di0A1 THR 69 H 0.03 0.46 -0.44 -0.55 8.28 7.78 1di0A1 THR 69 HA 0.00 0.03 0.36 -0.75 4.39 4.03 1di0A1 THR 69 HB 0.01 -0.07 0.17 -0.04 4.32 4.38 1di0A1 THR 69 HG23 0.03 0.03 0.08 -0.04 1.22 1.32 1di0A1 GLY 70 H 0.02 0.50 -0.27 -0.55 8.43 8.14 1di0A1 GLY 70 HA2 0.00 0.08 0.35 -0.51 4.01 3.92 1di0A1 GLY 70 HA3 -0.01 0.06 0.45 -0.51 4.01 4.00 1di0A1 ARG 71 H -0.08 0.06 -0.68 -0.55 8.46 7.21 1di0A1 ARG 71 HA -0.17 0.15 0.56 -0.75 4.34 4.13 1di0A1 ARG 71 HB2 -0.78 -0.02 -0.04 -0.04 1.90 1.02 1di0A1 ARG 71 HB3 -0.56 -0.06 0.05 -0.04 1.80 1.20 1di0A1 ARG 71 HG2 -0.12 0.03 -0.02 -0.04 1.67 1.52 1di0A1 ARG 71 HG3 -0.10 0.09 -0.02 -0.04 1.67 1.61 1di0A1 ARG 71 HD2 -0.17 -0.03 -0.01 -0.04 3.22 2.96 1di0A1 ARG 71 HD3 -0.05 -0.02 0.00 -0.04 3.22 3.11 1di0A1 TYR 72 H 0.07 0.17 -0.21 -0.55 8.29 7.77 1di0A1 TYR 72 HA 0.10 0.32 1.45 -0.75 4.56 5.68 1di0A1 TYR 72 HB2 0.03 -0.00 -0.10 -0.04 3.06 2.95 1di0A1 TYR 72 HB3 0.09 0.05 0.05 -0.04 2.98 3.13 1di0A1 TYR 72 HD2 0.06 0.06 -0.37 -0.04 7.15 6.85 1di0A1 TYR 72 HE2 0.08 0.00 -0.13 -0.04 6.85 6.76 1di0A1 ALA 73 H 0.27 0.55 0.36 -0.55 8.40 9.04 1di0A1 ALA 73 HA 0.04 0.17 0.63 -0.75 4.34 4.43 1di0A1 ALA 73 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1di0A1 ALA 74 H 0.21 0.25 0.04 -0.55 8.40 8.36 1di0A1 ALA 74 HA 0.05 0.27 0.44 -0.75 4.34 4.34 1di0A1 ALA 74 HB3 0.10 0.02 -0.09 -0.04 1.41 1.41 1di0A1 ILE 75 H 0.01 0.53 0.25 -0.55 8.25 8.49 1di0A1 ILE 75 HA -0.07 0.21 0.90 -0.75 4.18 4.47 1di0A1 ILE 75 HB -0.08 0.03 0.05 -0.04 1.89 1.85 1di0A1 ILE 75 HG12 -0.21 -0.04 -0.07 -0.04 1.49 1.14 1di0A1 ILE 75 HG13 -0.02 0.00 -0.56 -0.04 1.21 0.59 1di0A1 ILE 75 HG23 -0.16 -0.03 -0.14 -0.04 0.93 0.56 1di0A1 ILE 75 HD13 -0.10 -0.00 -0.13 -0.04 0.88 0.61 1di0A1 VAL 76 H -0.18 0.62 0.37 -0.55 8.24 8.50 1di0A1 VAL 76 HA -0.20 0.26 0.93 -0.75 4.13 4.37 1di0A1 VAL 76 HB -0.63 -0.04 0.07 -0.04 2.12 1.48 1di0A1 VAL 76 HG13 -0.52 -0.01 -0.26 -0.04 0.97 0.14 1di0A1 VAL 76 HG23 -0.18 0.00 -0.25 -0.04 0.95 0.49 1di0A1 GLY 77 H -0.23 0.56 0.28 -0.55 8.43 8.49 1di0A1 GLY 77 HA2 -0.26 0.29 1.02 -0.51 4.01 4.55 1di0A1 GLY 77 HA3 -0.16 -0.05 0.28 -0.51 4.01 3.57 1di0A1 ALA 78 H -0.22 0.69 0.32 -0.55 8.40 8.64 1di0A1 ALA 78 HA -0.07 0.20 0.71 -0.75 4.34 4.42 1di0A1 ALA 78 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.28 1di0A1 ALA 79 H 0.13 0.68 0.49 -0.55 8.40 9.15 1di0A1 ALA 79 HA 0.14 0.11 0.61 -0.75 4.34 4.44 1di0A1 ALA 79 HB3 0.07 0.01 -0.14 -0.04 1.41 1.31 1di0A1 PHE 80 H 0.29 0.27 0.14 -0.55 8.34 8.49 1di0A1 PHE 80 HA 0.11 0.21 0.82 -0.75 4.62 5.01 1di0A1 PHE 80 HB2 -0.31 -0.01 0.01 -0.04 3.15 2.80 1di0A1 PHE 80 HB3 -0.09 0.00 0.17 -0.04 3.06 3.10 1di0A1 PHE 80 HD2 -0.30 0.01 -0.05 -0.04 7.28 6.90 1di0A1 PHE 80 HE2 -0.87 -0.02 -0.06 -0.04 7.38 6.39 1di0A1 PHE 80 HZ -1.94 -0.06 -0.05 -0.04 7.32 5.23 1di0A1 VAL 81 H -0.29 0.73 0.20 -0.55 8.24 8.33 1di0A1 VAL 81 HA -0.11 0.07 0.86 -0.75 4.13 4.20 1di0A1 VAL 81 HB -0.15 0.08 0.06 -0.04 2.12 2.08 1di0A1 VAL 81 HG13 -0.15 -0.02 -0.16 -0.04 0.97 0.61 1di0A1 VAL 81 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.61 1di0A1 ILE 82 H -0.05 0.17 0.03 -0.55 8.25 7.85 1di0A1 ILE 82 HA -0.48 0.08 0.60 -0.75 4.18 3.63 1di0A1 ILE 82 HB -0.11 -0.06 0.03 -0.04 1.89 1.70 1di0A1 ILE 82 HG12 0.05 -0.05 -0.02 -0.04 1.49 1.42 1di0A1 ILE 82 HG13 0.46 -0.07 -0.04 -0.04 1.21 1.52 1di0A1 ILE 82 HG23 0.27 -0.00 0.10 -0.04 0.93 1.26 1di0A1 ILE 82 HD13 0.05 0.01 -0.59 -0.04 0.88 0.32 1di0A1 ASP 83 H -0.24 0.32 0.22 -0.55 8.40 8.16 1di0A1 ASP 83 HA -0.07 -0.06 0.59 -0.75 4.63 4.34 1di0A1 ASP 83 HB2 -0.13 -0.02 -0.05 -0.04 2.71 2.47 1di0A1 ASP 83 HB3 -0.15 0.21 0.07 -0.04 2.70 2.80 1di0A1 GLY 84 H 0.19 0.04 0.13 -0.55 8.43 8.24 1di0A1 GLY 84 HA2 -0.04 -0.02 0.41 -0.51 4.01 3.86 1di0A1 GLY 84 HA3 -1.19 0.24 0.88 -0.51 4.01 3.43 1di0A1 GLY 85 H 0.29 0.40 0.20 -0.55 8.43 8.78 1di0A1 GLY 85 HA2 0.28 0.07 0.30 -0.51 4.01 4.15 1di0A1 GLY 85 HA3 0.28 0.09 0.57 -0.51 4.01 4.45 1di0A1 ILE 86 H 0.21 0.15 0.14 -0.55 8.25 8.19 1di0A1 ILE 86 HA 0.01 0.11 0.44 -0.75 4.18 3.97 1di0A1 ILE 86 HB 0.11 -0.01 0.07 -0.04 1.89 2.02 1di0A1 ILE 86 HG12 0.18 -0.05 0.14 -0.04 1.49 1.72 1di0A1 ILE 86 HG13 0.12 0.05 0.06 -0.04 1.21 1.40 1di0A1 ILE 86 HG23 -0.12 0.01 0.05 -0.04 0.93 0.83 1di0A1 ILE 86 HD13 0.06 0.00 -0.00 -0.04 0.88 0.90 1di0A1 TYR 87 H 0.33 0.01 -0.28 -0.55 8.29 7.80 1di0A1 TYR 87 HA -0.06 0.12 0.71 -0.75 4.56 4.59 1di0A1 TYR 87 HB2 -0.20 -0.03 -0.01 -0.04 3.06 2.78 1di0A1 TYR 87 HB3 -0.33 0.10 -0.08 -0.04 2.98 2.63 1di0A1 TYR 87 HD2 -0.02 -0.04 0.01 -0.04 7.15 7.05 1di0A1 TYR 87 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 1di0A1 ASP 88 H -0.06 0.17 0.18 -0.55 8.40 8.13 1di0A1 ASP 88 HA -0.07 0.04 0.45 -0.75 4.63 4.30 1di0A1 ASP 88 HB2 0.03 0.09 0.21 -0.04 2.71 2.99 1di0A1 ASP 88 HB3 0.07 -0.05 0.10 -0.04 2.70 2.78 1di0A1 HIS 89 H -0.01 0.09 0.26 -0.55 8.41 8.21 1di0A1 HIS 89 HA -0.01 0.30 1.02 -0.75 4.63 5.18 1di0A1 HIS 89 HB2 -0.09 -0.06 0.06 -0.04 3.26 3.13 1di0A1 HIS 89 HB3 -0.10 -0.07 0.06 -0.04 3.20 3.04 1di0A1 HIS 89 HD2 -0.16 -0.10 0.02 -0.04 6.97 6.69 1di0A1 HIS 89 HE1 0.12 -0.04 -0.13 -0.04 7.75 7.66 1di0A1 ASP 90 H -0.19 0.09 0.14 -0.55 8.40 7.89 1di0A1 ASP 90 HA -0.09 0.11 0.47 -0.75 4.63 4.37 1di0A1 ASP 90 HB2 -0.15 0.09 0.07 -0.04 2.71 2.68 1di0A1 ASP 90 HB3 -0.14 0.07 0.12 -0.04 2.70 2.71 1di0A1 PHE 91 H -0.31 0.08 -0.37 -0.55 8.34 7.19 1di0A1 PHE 91 HA 0.00 0.11 0.28 -0.75 4.62 4.26 1di0A1 PHE 91 HB2 -0.03 -0.02 -0.02 -0.04 3.15 3.04 1di0A1 PHE 91 HB3 -0.01 0.08 -0.04 -0.04 3.06 3.05 1di0A1 PHE 91 HD2 -0.02 0.04 -0.04 -0.04 7.28 7.23 1di0A1 PHE 91 HE2 -0.02 0.04 -0.00 -0.04 7.38 7.36 1di0A1 PHE 91 HZ -0.01 0.05 0.00 -0.04 7.32 7.32 1di0A1 VAL 92 H 0.11 0.15 -0.33 -0.55 8.24 7.62 1di0A1 VAL 92 HA 0.16 0.11 0.49 -0.75 4.13 4.13 1di0A1 VAL 92 HB 0.02 0.12 0.09 -0.04 2.12 2.32 1di0A1 VAL 92 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.88 1di0A1 VAL 92 HG23 -0.12 0.01 -0.00 -0.04 0.95 0.80 1di0A1 ALA 93 H 0.01 0.32 -0.11 -0.55 8.40 8.08 1di0A1 ALA 93 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 1di0A1 ALA 93 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1di0A1 THR 94 H 0.02 0.65 -0.18 -0.55 8.28 8.22 1di0A1 THR 94 HA 0.01 0.03 0.42 -0.75 4.39 4.08 1di0A1 THR 94 HB 0.08 0.11 0.11 -0.04 4.32 4.58 1di0A1 THR 94 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.10 1di0A1 ALA 95 H 0.10 0.44 -0.11 -0.55 8.40 8.28 1di0A1 ALA 95 HA 0.03 0.03 0.43 -0.75 4.34 4.08 1di0A1 ALA 95 HB3 0.15 0.01 0.11 -0.04 1.41 1.64 1di0A1 VAL 96 H 0.04 0.56 -0.20 -0.55 8.24 8.10 1di0A1 VAL 96 HA -0.07 0.06 0.47 -0.75 4.13 3.84 1di0A1 VAL 96 HB 0.01 0.08 0.08 -0.04 2.12 2.24 1di0A1 VAL 96 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 1di0A1 VAL 96 HG23 0.05 0.00 -0.20 -0.04 0.95 0.76 1di0A1 ILE 97 H -0.01 0.66 0.08 -0.55 8.25 8.43 1di0A1 ILE 97 HA -0.03 0.03 0.49 -0.75 4.18 3.91 1di0A1 ILE 97 HB -0.02 0.07 0.11 -0.04 1.89 2.00 1di0A1 ILE 97 HG12 -0.04 -0.03 0.04 -0.04 1.49 1.42 1di0A1 ILE 97 HG13 -0.03 -0.07 0.03 -0.04 1.21 1.10 1di0A1 ILE 97 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.80 1di0A1 ILE 97 HD13 -0.04 0.02 0.00 -0.04 0.88 0.83 1di0A1 ASN 98 H -0.01 0.50 -0.16 -0.55 8.53 8.31 1di0A1 ASN 98 HA -0.02 0.07 0.59 -0.75 4.76 4.64 1di0A1 ASN 98 HB2 -0.01 0.19 0.18 -0.04 2.88 3.20 1di0A1 ASN 98 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.69 1di0A1 ASN 98 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.93 1di0A1 ASN 98 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 1di0A1 GLY 99 H -0.04 0.48 -0.20 -0.55 8.43 8.13 1di0A1 GLY 99 HA2 -0.05 0.00 0.38 -0.51 4.01 3.84 1di0A1 GLY 99 HA3 -0.07 0.08 0.35 -0.51 4.01 3.86 1di0A1 MET 100 H -0.05 0.51 -0.23 -0.55 8.47 8.15 1di0A1 MET 100 HA -0.05 0.02 0.48 -0.75 4.52 4.21 1di0A1 MET 100 HB2 -0.05 0.09 0.12 -0.04 2.15 2.28 1di0A1 MET 100 HB3 -0.05 0.04 -0.09 -0.04 2.03 1.89 1di0A1 MET 100 HG2 -0.07 -0.02 -0.08 -0.04 2.63 2.42 1di0A1 MET 100 HG3 -0.06 0.03 -0.04 -0.04 2.56 2.45 1di0A1 MET 100 HE3 -0.06 -0.00 -0.11 -0.04 2.10 1.90 1di0A1 MET 101 H -0.03 0.37 -0.21 -0.55 8.47 8.05 1di0A1 MET 101 HA -0.03 0.04 0.44 -0.75 4.52 4.22 1di0A1 MET 101 HB2 -0.02 0.03 0.18 -0.04 2.15 2.30 1di0A1 MET 101 HB3 -0.02 0.16 0.24 -0.04 2.03 2.37 1di0A1 MET 101 HG2 -0.01 -0.04 0.01 -0.04 2.63 2.55 1di0A1 MET 101 HG3 -0.02 -0.00 -0.18 -0.04 2.56 2.32 1di0A1 MET 101 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.08 1di0A1 GLN 102 H -0.03 0.57 -0.11 -0.55 8.47 8.35 1di0A1 GLN 102 HA -0.02 0.03 0.38 -0.75 4.36 4.00 1di0A1 GLN 102 HB2 -0.03 0.01 0.10 -0.04 2.15 2.19 1di0A1 GLN 102 HB3 -0.03 0.13 0.13 -0.04 2.02 2.21 1di0A1 GLN 102 HG2 -0.03 0.00 -0.18 -0.04 2.40 2.15 1di0A1 GLN 102 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 1di0A1 GLN 102 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 1di0A1 GLN 102 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.58 1di0A1 VAL 103 H -0.04 0.44 -0.25 -0.55 8.24 7.84 1di0A1 VAL 103 HA -0.03 0.02 0.43 -0.75 4.13 3.80 1di0A1 VAL 103 HB -0.05 0.11 0.15 -0.04 2.12 2.29 1di0A1 VAL 103 HG13 -0.05 -0.02 -0.27 -0.04 0.97 0.60 1di0A1 VAL 103 HG23 -0.05 0.05 0.04 -0.04 0.95 0.95 1di0A1 GLN 104 H -0.03 0.50 -0.12 -0.55 8.47 8.27 1di0A1 GLN 104 HA -0.02 0.07 0.61 -0.75 4.36 4.26 1di0A1 GLN 104 HB2 -0.02 0.13 0.11 -0.04 2.15 2.33 1di0A1 GLN 104 HB3 -0.03 -0.03 0.13 -0.04 2.02 2.05 1di0A1 GLN 104 HG2 -0.02 0.18 0.23 -0.04 2.40 2.75 1di0A1 GLN 104 HG3 -0.02 -0.01 -0.13 -0.04 2.39 2.19 1di0A1 GLN 104 HE21 -0.02 0.06 0.09 -0.04 6.97 7.06 1di0A1 GLN 104 HE22 -0.02 0.08 0.04 -0.04 7.69 7.75 1di0A1 LEU 105 H -0.02 0.41 -0.28 -0.55 8.37 7.93 1di0A1 LEU 105 HA -0.01 0.07 0.38 -0.75 4.35 4.04 1di0A1 LEU 105 HB2 -0.02 0.09 0.14 -0.04 1.64 1.81 1di0A1 LEU 105 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1di0A1 LEU 105 HG -0.02 0.09 0.01 -0.04 1.64 1.68 1di0A1 LEU 105 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.80 1di0A1 LEU 105 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 1di0A1 GLU 106 H -0.02 0.27 -0.31 -0.55 8.60 7.99 1di0A1 GLU 106 HA -0.01 0.05 0.55 -0.75 4.29 4.13 1di0A1 GLU 106 HB2 -0.02 0.00 0.11 -0.04 2.09 2.14 1di0A1 GLU 106 HB3 -0.02 0.05 0.16 -0.04 1.99 2.14 1di0A1 GLU 106 HG2 -0.02 0.02 -0.13 -0.04 2.34 2.17 1di0A1 GLU 106 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.27 1di0A1 THR 107 H -0.02 0.42 -0.02 -0.55 8.28 8.11 1di0A1 THR 107 HA -0.01 0.14 0.67 -0.75 4.39 4.43 1di0A1 THR 107 HB -0.01 0.03 -0.02 -0.04 4.32 4.27 1di0A1 THR 107 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.15 1di0A1 GLU 108 H -0.01 0.31 -0.20 -0.55 8.60 8.15 1di0A1 GLU 108 HA -0.01 0.12 0.29 -0.75 4.29 3.93 1di0A1 GLU 108 HB2 -0.01 0.25 0.03 -0.04 2.09 2.32 1di0A1 GLU 108 HB3 -0.01 -0.07 0.18 -0.04 1.99 2.05 1di0A1 GLU 108 HG2 -0.01 0.11 -0.15 -0.04 2.34 2.24 1di0A1 GLU 108 HG3 -0.01 0.03 -0.50 -0.04 2.34 1.82 1di0A1 VAL 109 H -0.01 0.04 -0.22 -0.55 8.24 7.50 1di0A1 VAL 109 HA 0.00 0.25 0.74 -0.75 4.13 4.37 1di0A1 VAL 109 HB -0.00 -0.15 -0.04 -0.04 2.12 1.88 1di0A1 VAL 109 HG13 0.04 0.04 -0.22 -0.04 0.97 0.78 1di0A1 VAL 109 HG23 0.01 0.03 -0.17 -0.04 0.95 0.79 1di0A1 PRO 110 HA -0.01 -0.01 0.40 -0.51 4.44 4.31 1di0A1 PRO 110 HB2 0.01 -0.07 0.08 -0.04 2.28 2.26 1di0A1 PRO 110 HB3 -0.00 -0.04 0.02 -0.04 2.02 1.96 1di0A1 PRO 110 HG2 -0.02 0.10 0.07 -0.04 2.03 2.13 1di0A1 PRO 110 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 1di0A1 PRO 110 HD2 0.00 0.33 0.19 -0.04 3.68 4.17 1di0A1 PRO 110 HD3 -0.01 0.26 0.15 -0.04 3.65 4.01 1di0A1 VAL 111 H -0.02 0.18 0.15 -0.55 8.24 8.00 1di0A1 VAL 111 HA -0.04 0.26 0.99 -0.75 4.13 4.59 1di0A1 VAL 111 HB -0.04 -0.02 0.10 -0.04 2.12 2.11 1di0A1 VAL 111 HG13 -0.07 -0.04 -0.23 -0.04 0.97 0.58 1di0A1 VAL 111 HG23 -0.05 0.04 -0.18 -0.04 0.95 0.72 1di0A1 LEU 112 H -0.05 0.80 0.35 -0.55 8.37 8.92 1di0A1 LEU 112 HA -0.03 0.14 0.95 -0.75 4.35 4.66 1di0A1 LEU 112 HB2 -0.03 0.00 0.07 -0.04 1.64 1.64 1di0A1 LEU 112 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 1di0A1 LEU 112 HG 0.01 0.01 -0.09 -0.04 1.64 1.54 1di0A1 LEU 112 HD13 0.03 -0.01 -0.22 -0.04 0.93 0.69 1di0A1 LEU 112 HD23 0.08 0.00 -0.15 -0.04 0.89 0.78 1di0A1 SER 113 H -0.05 0.18 0.17 -0.55 8.46 8.21 1di0A1 SER 113 HA -0.10 0.24 1.18 -0.75 4.49 5.05 1di0A1 SER 113 HB2 -0.06 0.06 0.02 -0.04 3.95 3.93 1di0A1 SER 113 HB3 -0.05 0.04 0.19 -0.04 3.93 4.07 1di0A1 VAL 114 H -0.13 0.78 0.23 -0.55 8.24 8.57 1di0A1 VAL 114 HA -0.13 0.18 0.73 -0.75 4.13 4.15 1di0A1 VAL 114 HB -0.12 -0.04 0.15 -0.04 2.12 2.07 1di0A1 VAL 114 HG13 -0.17 -0.02 0.03 -0.04 0.97 0.77 1di0A1 VAL 114 HG23 -0.10 0.03 -0.24 -0.04 0.95 0.60 1di0A1 VAL 115 H -0.07 0.21 -0.23 -0.55 8.24 7.59 1di0A1 VAL 115 HA 0.02 0.14 0.95 -0.75 4.13 4.48 1di0A1 VAL 115 HB -0.04 0.02 0.14 -0.04 2.12 2.19 1di0A1 VAL 115 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.71 1di0A1 VAL 115 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.68 1di0A1 LEU 116 H 0.07 0.43 0.14 -0.55 8.37 8.46 1di0A1 LEU 116 HA -0.06 0.14 0.68 -0.75 4.35 4.36 1di0A1 LEU 116 HB2 0.13 0.01 0.11 -0.04 1.64 1.85 1di0A1 LEU 116 HB3 0.04 -0.03 -0.07 -0.04 1.64 1.54 1di0A1 LEU 116 HG -0.18 0.00 -0.07 -0.04 1.64 1.35 1di0A1 LEU 116 HD13 -0.14 -0.02 -0.31 -0.04 0.93 0.41 1di0A1 LEU 116 HD23 -1.16 0.03 -0.09 -0.04 0.89 -0.37 1di0A1 THR 117 H -0.09 0.22 0.09 -0.55 8.28 7.95 1di0A1 THR 117 HA -0.31 0.33 1.10 -0.75 4.39 4.75 1di0A1 THR 117 HB -0.15 -0.02 0.19 -0.04 4.32 4.30 1di0A1 THR 117 HG23 -0.19 0.09 -0.03 -0.04 1.22 1.06 1di0A1 PRO 118 HA 0.03 0.09 0.54 -0.51 4.44 4.58 1di0A1 PRO 118 HB2 0.22 -0.07 0.06 -0.04 2.28 2.46 1di0A1 PRO 118 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 1di0A1 PRO 118 HG2 -0.26 0.01 0.09 -0.04 2.03 1.82 1di0A1 PRO 118 HG3 -0.82 0.00 0.03 -0.04 2.03 1.20 1di0A1 PRO 118 HD2 -0.73 0.27 0.18 -0.04 3.68 3.36 1di0A1 PRO 118 HD3 -0.60 0.09 -0.02 -0.04 3.65 3.07 1di0A1 HIS 119 H 0.20 0.11 0.15 -0.55 8.41 8.33 1di0A1 HIS 119 HA 0.05 0.12 0.38 -0.75 4.63 4.43 1di0A1 HIS 119 HB2 0.14 -0.06 0.14 -0.04 3.26 3.44 1di0A1 HIS 119 HB3 0.15 0.07 -0.11 -0.04 3.20 3.27 1di0A1 HIS 119 HD2 0.07 -0.01 0.04 -0.04 6.97 7.02 1di0A1 HIS 119 HE1 0.03 -0.01 0.03 -0.04 7.75 7.75 1di0A1 HIS 120 H 0.35 -0.10 -0.32 -0.55 8.41 7.80 1di0A1 HIS 120 HA 0.22 0.22 0.35 -0.75 4.63 4.66 1di0A1 HIS 120 HB2 0.17 0.31 0.34 -0.04 3.26 4.04 1di0A1 HIS 120 HB3 0.14 -0.06 0.21 -0.04 3.20 3.45 1di0A1 HIS 120 HD2 0.09 0.01 0.09 -0.04 6.97 7.12 1di0A1 HIS 120 HE1 0.13 -0.03 -0.32 -0.04 7.75 7.49 1di0A1 PHE 121 H 0.58 0.12 0.07 -0.55 8.34 8.55 1di0A1 PHE 121 HA 0.47 0.12 0.51 -0.75 4.62 4.96 1di0A1 PHE 121 HB2 0.99 0.01 0.07 -0.04 3.15 4.17 1di0A1 PHE 121 HB3 0.35 -0.04 0.07 -0.04 3.06 3.40 1di0A1 PHE 121 HD2 0.61 0.03 -0.11 -0.04 7.28 7.77 1di0A1 PHE 121 HE2 0.15 0.03 -0.07 -0.04 7.38 7.45 1di0A1 PHE 121 HZ 0.05 0.03 -0.02 -0.04 7.32 7.34 1di0A1 HIS 121 H -0.25 0.10 -0.02 -0.55 8.41 7.69 1di0A1 HIS 121 HA -0.64 0.11 0.77 -0.75 4.63 4.12 1di0A1 HIS 121 HB2 -0.09 0.14 -0.45 -0.04 3.26 2.82 1di0A1 HIS 121 HB3 -0.24 -0.00 0.10 -0.04 3.20 3.02 1di0A1 HIS 121 HD2 -0.08 0.04 -0.01 -0.04 6.97 6.87 1di0A1 HIS 121 HE1 -0.06 -0.01 -0.02 -0.04 7.75 7.62 1di0A1 GLU 121 H -1.35 0.09 0.03 -0.55 8.60 6.83 1di0A1 GLU 121 HA -0.03 -0.07 0.33 -0.75 4.29 3.77 1di0A1 GLU 121 HB2 -0.17 0.02 0.02 -0.04 2.09 1.92 1di0A1 GLU 121 HB3 -0.10 0.01 0.11 -0.04 1.99 1.97 1di0A1 GLU 121 HG2 -0.29 0.06 -0.04 -0.04 2.34 2.04 1di0A1 GLU 121 HG3 -0.75 -0.23 -0.21 -0.04 2.34 1.10 1di0A1 SER 121 H 0.05 0.06 0.09 -0.55 8.46 8.12 1di0A1 SER 121 HA 0.01 0.06 0.45 -0.75 4.49 4.25 1di0A1 SER 121 HB2 0.01 0.05 0.20 -0.04 3.95 4.17 1di0A1 SER 121 HB3 -0.02 1.06 1.21 -0.04 3.93 6.13 1di0A1 LYS 122 H 0.04 0.27 0.17 -0.55 8.42 8.34 1di0A1 LYS 122 HA 0.13 0.01 0.32 -0.75 4.32 4.02 1di0A1 LYS 122 HB2 0.04 0.09 0.07 -0.04 1.87 2.03 1di0A1 LYS 122 HB3 0.02 0.04 0.15 -0.04 1.79 1.95 1di0A1 LYS 122 HG2 0.04 0.07 -0.14 -0.04 1.46 1.39 1di0A1 LYS 122 HG3 0.02 0.09 0.01 -0.04 1.46 1.54 1di0A1 LYS 122 HD2 0.05 -0.33 0.03 -0.04 1.69 1.41 1di0A1 LYS 122 HD3 0.03 0.12 0.02 -0.04 1.68 1.80 1di0A1 LYS 122 HE2 0.00 0.10 0.05 -0.04 2.99 3.10 1di0A1 LYS 122 HE3 0.00 -0.04 0.12 -0.04 2.99 3.04 1di0A1 GLU 123 H 0.13 -0.04 -0.93 -0.55 8.60 7.21 1di0A1 GLU 123 HA 0.05 0.09 0.41 -0.75 4.29 4.08 1di0A1 GLU 123 HB2 0.26 -0.03 0.09 -0.04 2.09 2.36 1di0A1 GLU 123 HB3 0.14 0.05 0.00 -0.04 1.99 2.14 1di0A1 GLU 123 HG2 0.06 -0.04 0.02 -0.04 2.34 2.35 1di0A1 GLU 123 HG3 0.10 0.06 0.04 -0.04 2.34 2.49 1di0A1 HIS 124 H 0.48 0.42 0.05 -0.55 8.41 8.81 1di0A1 HIS 124 HA 0.11 0.11 0.52 -0.75 4.63 4.61 1di0A1 HIS 124 HB2 0.34 -0.03 -0.13 -0.04 3.26 3.40 1di0A1 HIS 124 HB3 0.60 -0.09 -0.09 -0.04 3.20 3.58 1di0A1 HIS 124 HD2 0.44 -0.12 0.02 -0.04 6.97 7.26 1di0A1 HIS 124 HE1 0.08 0.03 0.04 -0.04 7.75 7.86 1di0A1 HIS 125 H 0.42 0.45 -0.19 -0.55 8.41 8.55 1di0A1 HIS 125 HA 0.36 0.01 0.30 -0.75 4.63 4.54 1di0A1 HIS 125 HB2 0.14 -0.10 -0.20 -0.04 3.26 3.07 1di0A1 HIS 125 HB3 0.06 0.12 -0.12 -0.04 3.20 3.22 1di0A1 HIS 125 HD2 -0.07 0.08 -0.08 -0.04 6.97 6.86 1di0A1 HIS 125 HE1 0.08 -0.01 -0.01 -0.04 7.75 7.77 1di0A1 ASP 126 H 0.17 0.39 -0.51 -0.55 8.40 7.91 1di0A1 ASP 126 HA 0.06 0.08 0.54 -0.75 4.63 4.56 1di0A1 ASP 126 HB2 0.08 0.19 0.06 -0.04 2.71 2.99 1di0A1 ASP 126 HB3 0.06 -0.01 0.05 -0.04 2.70 2.76 1di0A1 PHE 127 H 0.17 0.17 -0.32 -0.55 8.34 7.81 1di0A1 PHE 127 HA -0.08 0.08 0.48 -0.75 4.62 4.35 1di0A1 PHE 127 HB2 -0.23 0.11 0.22 -0.04 3.15 3.22 1di0A1 PHE 127 HB3 -0.51 0.04 0.31 -0.04 3.06 2.87 1di0A1 PHE 127 HD2 -0.48 -0.02 0.06 -0.04 7.28 6.81 1di0A1 PHE 127 HE2 -0.12 0.00 -0.01 -0.04 7.38 7.22 1di0A1 PHE 127 HZ -0.15 0.03 -0.01 -0.04 7.32 7.14 1di0A1 PHE 128 H -0.22 0.60 0.04 -0.55 8.34 8.22 1di0A1 PHE 128 HA -0.16 -0.00 0.38 -0.75 4.62 4.08 1di0A1 PHE 128 HB2 -0.20 0.06 0.03 -0.04 3.15 3.00 1di0A1 PHE 128 HB3 -0.35 -0.03 0.01 -0.04 3.06 2.65 1di0A1 PHE 128 HD2 0.13 -0.01 -0.10 -0.04 7.28 7.25 1di0A1 PHE 128 HE2 0.68 -0.05 -0.04 -0.04 7.38 7.93 1di0A1 PHE 128 HZ 0.51 -0.04 0.01 -0.04 7.32 7.75 1di0A1 HIS 129 H 0.19 0.39 -0.43 -0.55 8.41 8.02 1di0A1 HIS 129 HA -0.06 0.02 0.50 -0.75 4.63 4.34 1di0A1 HIS 129 HB2 -0.00 0.07 0.16 -0.04 3.26 3.46 1di0A1 HIS 129 HB3 -0.00 0.00 -0.01 -0.04 3.20 3.14 1di0A1 HIS 129 HD2 -0.40 0.21 0.09 -0.04 6.97 6.82 1di0A1 HIS 129 HE1 -0.03 0.06 -0.07 -0.04 7.75 7.67 1di0A1 ALA 130 H 0.12 0.50 -0.21 -0.55 8.40 8.26 1di0A1 ALA 130 HA 0.09 0.04 0.50 -0.75 4.34 4.22 1di0A1 ALA 130 HB3 0.10 0.04 0.19 -0.04 1.41 1.71 1di0A1 HIS 131 H 0.04 0.66 0.05 -0.55 8.41 8.61 1di0A1 HIS 131 HA -0.04 0.01 0.34 -0.75 4.63 4.19 1di0A1 HIS 131 HB2 -0.43 0.06 0.08 -0.04 3.26 2.93 1di0A1 HIS 131 HB3 -0.06 0.00 0.10 -0.04 3.20 3.20 1di0A1 HIS 131 HD2 -0.03 0.02 0.03 -0.04 6.97 6.94 1di0A1 HIS 131 HE1 -0.06 -0.00 -0.05 -0.04 7.75 7.59 1di0A1 PHE 132 H 0.29 0.62 -0.19 -0.55 8.34 8.50 1di0A1 PHE 132 HA -0.16 -0.03 0.31 -0.75 4.62 3.98 1di0A1 PHE 132 HB2 -0.13 0.20 0.12 -0.04 3.15 3.30 1di0A1 PHE 132 HB3 -0.09 -0.07 -0.07 -0.04 3.06 2.79 1di0A1 PHE 132 HD2 -0.02 0.05 0.01 -0.04 7.28 7.28 1di0A1 PHE 132 HE2 0.14 -0.01 -0.06 -0.04 7.38 7.41 1di0A1 PHE 132 HZ 0.21 0.04 -0.04 -0.04 7.32 7.48 1di0A1 LYS 133 H 0.08 0.50 -0.41 -0.55 8.42 8.04 1di0A1 LYS 133 HA 0.06 0.02 0.27 -0.75 4.32 3.92 1di0A1 LYS 133 HB2 0.07 0.08 0.18 -0.04 1.87 2.15 1di0A1 LYS 133 HB3 0.05 0.13 0.19 -0.04 1.79 2.11 1di0A1 LYS 133 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.36 1di0A1 LYS 133 HG3 0.04 -0.03 0.09 -0.04 1.46 1.51 1di0A1 LYS 133 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 1di0A1 LYS 133 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1di0A1 LYS 133 HE2 0.05 -0.01 0.05 -0.04 2.99 3.03 1di0A1 LYS 133 HE3 0.07 0.10 0.06 -0.04 2.99 3.18 1di0A1 VAL 134 H -0.02 0.46 -0.16 -0.55 8.24 7.97 1di0A1 VAL 134 HA 0.00 0.05 0.45 -0.75 4.13 3.87 1di0A1 VAL 134 HB -0.07 0.14 0.22 -0.04 2.12 2.38 1di0A1 VAL 134 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.71 1di0A1 VAL 134 HG23 0.04 0.02 0.01 -0.04 0.95 0.98 1di0A1 LYS 135 H -0.26 0.61 0.08 -0.55 8.42 8.30 1di0A1 LYS 135 HA -0.12 -0.00 0.46 -0.75 4.32 3.91 1di0A1 LYS 135 HB2 -0.45 0.07 0.09 -0.04 1.87 1.54 1di0A1 LYS 135 HB3 -0.27 -0.01 0.03 -0.04 1.79 1.50 1di0A1 LYS 135 HG2 -0.76 0.05 0.02 -0.04 1.46 0.72 1di0A1 LYS 135 HG3 -0.47 -0.05 -0.02 -0.04 1.46 0.88 1di0A1 LYS 135 HD2 -0.12 -0.00 0.07 -0.04 1.69 1.59 1di0A1 LYS 135 HD3 -0.13 -0.01 -0.01 -0.04 1.68 1.49 1di0A1 LYS 135 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.83 1di0A1 LYS 135 HE3 -0.04 0.03 -0.00 -0.04 2.99 2.94 1di0A1 GLY 136 H -0.02 0.43 -0.58 -0.55 8.43 7.72 1di0A1 GLY 136 HA2 0.14 -0.00 0.39 -0.51 4.01 4.03 1di0A1 GLY 136 HA3 0.11 0.13 0.36 -0.51 4.01 4.09 1di0A1 VAL 137 H -0.00 0.42 -0.18 -0.55 8.24 7.93 1di0A1 VAL 137 HA -0.15 0.08 0.40 -0.75 4.13 3.71 1di0A1 VAL 137 HB -0.02 0.08 0.20 -0.04 2.12 2.34 1di0A1 VAL 137 HG13 -0.12 -0.02 -0.06 -0.04 0.97 0.72 1di0A1 VAL 137 HG23 -0.02 0.08 0.08 -0.04 0.95 1.05 1di0A1 GLU 138 H -0.01 0.57 0.04 -0.55 8.60 8.65 1di0A1 GLU 138 HA 0.11 0.03 0.40 -0.75 4.29 4.08 1di0A1 GLU 138 HB2 0.00 0.07 0.12 -0.04 2.09 2.24 1di0A1 GLU 138 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.96 1di0A1 GLU 138 HG2 0.07 -0.01 0.03 -0.04 2.34 2.38 1di0A1 GLU 138 HG3 0.02 0.13 -0.00 -0.04 2.34 2.45 1di0A1 ALA 139 H 0.06 0.60 -0.33 -0.55 8.40 8.18 1di0A1 ALA 139 HA 0.11 -0.04 0.33 -0.75 4.34 3.99 1di0A1 ALA 139 HB3 0.20 0.06 0.04 -0.04 1.41 1.66 1di0A1 ALA 140 H 0.04 0.42 -0.32 -0.55 8.40 8.00 1di0A1 ALA 140 HA -0.03 0.01 0.34 -0.75 4.34 3.91 1di0A1 ALA 140 HB3 -0.49 0.04 0.09 -0.04 1.41 1.00 1di0A1 HIS 141 H -0.17 0.45 -0.19 -0.55 8.41 7.96 1di0A1 HIS 141 HA 0.02 0.05 0.47 -0.75 4.63 4.41 1di0A1 HIS 141 HB2 0.03 0.10 0.20 -0.04 3.26 3.55 1di0A1 HIS 141 HB3 0.02 -0.05 0.04 -0.04 3.20 3.17 1di0A1 HIS 141 HD2 0.01 -0.07 -0.07 -0.04 6.97 6.79 1di0A1 HIS 141 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 1di0A1 ALA 142 H 0.12 0.66 -0.04 -0.55 8.40 8.59 1di0A1 ALA 142 HA 0.08 -0.02 0.33 -0.75 4.34 3.97 1di0A1 ALA 142 HB3 0.07 0.00 0.05 -0.04 1.41 1.50 1di0A1 ALA 143 H 0.16 0.80 -0.12 -0.55 8.40 8.69 1di0A1 ALA 143 HA 0.12 -0.04 0.30 -0.75 4.34 3.98 1di0A1 ALA 143 HB3 0.28 0.02 -0.00 -0.04 1.41 1.66 1di0A1 LEU 144 H 0.13 0.55 -0.32 -0.55 8.37 8.17 1di0A1 LEU 144 HA 0.23 0.01 0.25 -0.75 4.35 4.09 1di0A1 LEU 144 HB2 0.12 0.12 0.19 -0.04 1.64 2.03 1di0A1 LEU 144 HB3 0.12 -0.05 -0.04 -0.04 1.64 1.62 1di0A1 LEU 144 HG 0.09 0.06 0.01 -0.04 1.64 1.75 1di0A1 LEU 144 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 1di0A1 LEU 144 HD23 0.26 -0.01 -0.04 -0.04 0.89 1.06 1di0A1 GLN 145 H 0.08 0.59 -0.08 -0.55 8.47 8.52 1di0A1 GLN 145 HA 0.03 0.00 0.43 -0.75 4.36 4.07 1di0A1 GLN 145 HB2 0.06 0.17 0.14 -0.04 2.15 2.48 1di0A1 GLN 145 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 1di0A1 GLN 145 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 1di0A1 GLN 145 HG3 0.02 -0.01 0.03 -0.04 2.39 2.39 1di0A1 GLN 145 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1di0A1 GLN 145 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.61 1di0A1 ILE 146 H 0.04 0.78 -0.04 -0.55 8.25 8.48 1di0A1 ILE 146 HA -0.00 -0.02 0.34 -0.75 4.18 3.74 1di0A1 ILE 146 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 1di0A1 ILE 146 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.39 1di0A1 ILE 146 HG13 -0.01 0.05 -0.03 -0.04 1.21 1.18 1di0A1 ILE 146 HG23 0.02 0.05 -0.06 -0.04 0.93 0.89 1di0A1 ILE 146 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 1di0A1 VAL 147 H -0.03 0.50 -0.28 -0.55 8.24 7.88 1di0A1 VAL 147 HA -0.13 0.09 0.39 -0.75 4.13 3.72 1di0A1 VAL 147 HB -0.31 0.09 0.10 -0.04 2.12 1.95 1di0A1 VAL 147 HG13 -0.89 -0.02 -0.11 -0.04 0.97 -0.09 1di0A1 VAL 147 HG23 -0.18 0.04 -0.05 -0.04 0.95 0.72 1di0A1 SER 148 H -0.05 0.49 -0.15 -0.55 8.46 8.20 1di0A1 SER 148 HA -0.06 0.04 0.35 -0.75 4.49 4.07 1di0A1 SER 148 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 1di0A1 SER 148 HB3 0.00 0.14 0.26 -0.04 3.93 4.29 1di0A1 GLU 149 H -0.02 0.62 -0.06 -0.55 8.60 8.60 1di0A1 GLU 149 HA -0.01 -0.03 0.42 -0.75 4.29 3.91 1di0A1 GLU 149 HB2 -0.00 0.13 0.15 -0.04 2.09 2.32 1di0A1 GLU 149 HB3 -0.01 0.07 0.09 -0.04 1.99 2.10 1di0A1 GLU 149 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.26 1di0A1 GLU 149 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.27 1di0A1 ARG 150 H -0.04 0.55 -0.28 -0.55 8.46 8.14 1di0A1 ARG 150 HA -0.02 -0.03 0.41 -0.75 4.34 3.94 1di0A1 ARG 150 HB2 -0.05 0.11 0.03 -0.04 1.90 1.95 1di0A1 ARG 150 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.74 1di0A1 ARG 150 HG2 -0.02 -0.15 0.04 -0.04 1.67 1.50 1di0A1 ARG 150 HG3 -0.04 0.56 0.17 -0.04 1.67 2.33 1di0A1 ARG 150 HD2 -0.03 -0.08 -0.01 -0.04 3.22 3.07 1di0A1 ARG 150 HD3 -0.04 0.07 0.03 -0.04 3.22 3.24 1di0A1 SER 151 H -0.05 0.47 -0.21 -0.55 8.46 8.12 1di0A1 SER 151 HA -0.03 0.13 0.58 -0.75 4.49 4.42 1di0A1 SER 151 HB2 -0.03 -0.05 0.14 -0.04 3.95 3.96 1di0A1 SER 151 HB3 -0.07 0.07 0.13 -0.04 3.93 4.01 1di0A1 ARG 152 H -0.02 0.29 -0.41 -0.55 8.46 7.77 1di0A1 ARG 152 HA -0.01 0.08 0.55 -0.75 4.34 4.21 1di0A1 ARG 152 HB2 -0.01 0.15 0.23 -0.04 1.90 2.23 1di0A1 ARG 152 HB3 -0.01 0.00 -0.08 -0.04 1.80 1.67 1di0A1 ARG 152 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.59 1di0A1 ARG 152 HG3 -0.01 0.09 0.00 -0.04 1.67 1.71 1di0A1 ARG 152 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.12 1di0A1 ARG 152 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.17 1di0A1 ILE 153 H -0.01 0.49 0.11 -0.55 8.25 8.29 1di0A1 ILE 153 HA -0.01 -0.06 0.34 -0.75 4.18 3.70 1di0A1 ILE 153 HB -0.01 0.06 0.18 -0.04 1.89 2.08 1di0A1 ILE 153 HG12 -0.01 -0.06 0.12 -0.04 1.49 1.50 1di0A1 ILE 153 HG13 -0.01 -0.05 0.04 -0.04 1.21 1.15 1di0A1 ILE 153 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.86 1di0A1 ILE 153 HD13 -0.01 0.00 0.03 -0.04 0.88 0.86 1di0A1 ALA 154 H -0.01 0.16 -1.55 -0.55 8.40 6.45 1di0A1 ALA 154 HA -0.01 0.06 0.80 -0.75 4.34 4.44 1di0A1 ALA 154 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 1di0A1 ALA 155 H -0.01 0.14 -0.16 -0.55 8.40 7.82 1di0A1 ALA 155 HA -0.00 -0.03 0.18 -0.75 4.34 3.74 1di0A1 ALA 155 HB3 -0.01 0.07 0.18 -0.04 1.41 1.62