============================================================================= 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 2 1.000 29.308 100.110 88.544 -99.200 -91.000 PHE 6 1.000 23.547 91.658 98.807 -99.200 -91.000 TRP 11 1.040 20.209 77.864 108.242 -99.200 -91.000 TRP6 11 1.020 21.942 78.388 109.742 -99.200 -91.000 HIS 12 0.900 20.148 81.420 111.355 -99.200 -91.000 PHE 23 1.000 25.704 96.065 98.069 -99.200 -91.000 PHE 40 1.000 20.606 87.276 90.394 -99.200 -91.000 TYR 46 0.840 29.006 73.001 99.802 -99.200 -91.000 HIS 51 0.900 22.467 81.149 91.858 -99.200 -91.000 TYR 61 0.840 24.740 90.557 87.099 -99.200 -91.000 PHE 69 1.000 24.815 84.548 111.719 -99.200 -91.000 TYR 76 0.840 25.573 67.542 113.713 -99.200 -91.000 HIS 78 0.900 27.455 74.015 111.707 -99.200 -91.000 PHE 80 1.000 35.399 69.854 108.497 -99.200 -91.000 HIS 108 0.900 36.145 82.773 116.997 -99.200 -91.000 HIS 109 0.900 30.039 77.480 119.484 -99.200 -91.000 PHE 110 1.000 24.251 82.969 117.145 -99.200 -91.000 HIS 111 0.900 23.935 79.870 123.829 -99.200 -91.000 HIS 116 0.900 24.407 86.503 122.496 -99.200 -91.000 HIS 117 0.900 18.022 87.190 116.204 -99.200 -91.000 PHE 119 1.000 27.790 91.869 118.420 -99.200 -91.000 PHE 120 1.000 25.869 87.438 116.188 -99.200 -91.000 HIS 121 0.900 18.324 91.204 112.991 -99.200 -91.000 HIS 123 0.900 29.732 92.476 112.515 -99.200 -91.000 PHE 124 1.000 25.312 89.296 108.670 -99.200 -91.000 HIS 133 0.900 30.622 103.435 102.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1di0C1 SER 12 HA -0.09 0.52 0.41 -0.75 4.49 4.57 1di0C1 SER 12 HB2 0.02 -0.08 0.12 -0.04 3.95 3.98 1di0C1 SER 12 HB3 0.07 -0.05 0.18 -0.04 3.93 4.08 1di0C1 PHE 13 H -0.33 0.27 0.37 -0.55 8.34 8.10 1di0C1 PHE 13 HA 0.02 0.06 0.60 -0.75 4.62 4.55 1di0C1 PHE 13 HB2 0.04 -0.07 0.12 -0.04 3.15 3.20 1di0C1 PHE 13 HB3 0.02 0.24 -0.11 -0.04 3.06 3.18 1di0C1 PHE 13 HD2 0.05 0.10 -0.39 -0.04 7.28 7.00 1di0C1 PHE 13 HE2 0.05 -0.02 -0.15 -0.04 7.38 7.22 1di0C1 PHE 13 HZ 0.04 -0.03 -0.08 -0.04 7.32 7.20 1di0C1 LYS 14 H 0.24 0.22 0.25 -0.55 8.42 8.57 1di0C1 LYS 14 HA 0.17 0.40 1.17 -0.75 4.32 5.31 1di0C1 LYS 14 HB2 0.08 0.15 0.11 -0.04 1.87 2.16 1di0C1 LYS 14 HB3 0.34 -0.05 -0.03 -0.04 1.79 2.01 1di0C1 LYS 14 HG2 0.11 -0.05 -0.06 -0.04 1.46 1.42 1di0C1 LYS 14 HG3 0.08 -0.05 -0.18 -0.04 1.46 1.26 1di0C1 LYS 14 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 1di0C1 LYS 14 HD3 -0.11 0.07 0.02 -0.04 1.68 1.61 1di0C1 LYS 14 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.90 1di0C1 LYS 14 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1di0C1 ILE 15 H 0.28 0.50 0.35 -0.55 8.25 8.83 1di0C1 ILE 15 HA 0.31 0.28 1.01 -0.75 4.18 5.02 1di0C1 ILE 15 HB 0.31 -0.03 -0.02 -0.04 1.89 2.10 1di0C1 ILE 15 HG12 0.33 0.05 -0.13 -0.04 1.49 1.70 1di0C1 ILE 15 HG13 0.41 0.01 -0.52 -0.04 1.21 1.06 1di0C1 ILE 15 HG23 0.36 -0.01 -0.35 -0.04 0.93 0.88 1di0C1 ILE 15 HD13 0.35 -0.01 -0.21 -0.04 0.88 0.97 1di0C1 ALA 16 H -0.03 0.46 0.29 -0.55 8.40 8.57 1di0C1 ALA 16 HA 0.10 0.15 0.84 -0.75 4.34 4.68 1di0C1 ALA 16 HB3 -0.86 -0.01 0.02 -0.04 1.41 0.53 1di0C1 PHE 17 H 0.32 0.72 0.29 -0.55 8.34 9.11 1di0C1 PHE 17 HA -0.10 0.13 0.90 -0.75 4.62 4.80 1di0C1 PHE 17 HB2 -0.03 0.04 -0.11 -0.04 3.15 3.01 1di0C1 PHE 17 HB3 0.02 -0.03 0.14 -0.04 3.06 3.14 1di0C1 PHE 17 HD2 -0.56 -0.01 -0.24 -0.04 7.28 6.42 1di0C1 PHE 17 HE2 -0.50 -0.01 -0.17 -0.04 7.38 6.66 1di0C1 PHE 17 HZ -0.11 -0.05 -0.29 -0.04 7.32 6.83 1di0C1 ILE 18 H -0.25 0.85 0.28 -0.55 8.25 8.58 1di0C1 ILE 18 HA 0.15 0.19 0.84 -0.75 4.18 4.61 1di0C1 ILE 18 HB -0.12 -0.02 0.24 -0.04 1.89 1.95 1di0C1 ILE 18 HG12 0.02 0.02 -0.15 -0.04 1.49 1.35 1di0C1 ILE 18 HG13 -0.09 -0.01 -0.19 -0.04 1.21 0.88 1di0C1 ILE 18 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.67 1di0C1 ILE 18 HD13 -0.09 -0.00 -0.17 -0.04 0.88 0.57 1di0C1 GLN 19 H 0.12 0.73 0.32 -0.55 8.47 9.09 1di0C1 GLN 19 HA 0.02 0.23 1.20 -0.75 4.36 5.05 1di0C1 GLN 19 HB2 0.17 0.01 -0.04 -0.04 2.15 2.26 1di0C1 GLN 19 HB3 0.42 -0.03 -0.17 -0.04 2.02 2.20 1di0C1 GLN 19 HG2 0.19 0.10 0.02 -0.04 2.40 2.66 1di0C1 GLN 19 HG3 0.10 -0.05 -0.02 -0.04 2.39 2.38 1di0C1 GLN 19 HE21 0.03 -0.01 -0.09 -0.04 6.97 6.85 1di0C1 GLN 19 HE22 0.06 -0.01 -0.14 -0.04 7.69 7.55 1di0C1 ALA 20 H 0.06 0.52 0.31 -0.55 8.40 8.74 1di0C1 ALA 20 HA 0.05 0.24 0.43 -0.75 4.34 4.30 1di0C1 ALA 20 HB3 0.10 -0.05 0.04 -0.04 1.41 1.45 1di0C1 ARG 21 H 0.08 0.46 0.32 -0.55 8.46 8.77 1di0C1 ARG 21 HA 0.05 0.21 0.99 -0.75 4.34 4.84 1di0C1 ARG 21 HB2 0.06 0.03 0.17 -0.04 1.90 2.12 1di0C1 ARG 21 HB3 0.04 -0.08 0.13 -0.04 1.80 1.84 1di0C1 ARG 21 HG2 0.04 0.12 -0.04 -0.04 1.67 1.75 1di0C1 ARG 21 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.56 1di0C1 ARG 21 HD2 0.03 0.00 -0.07 -0.04 3.22 3.15 1di0C1 ARG 21 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 1di0C1 TRP 22 H 0.29 0.21 0.17 -0.55 7.97 8.08 1di0C1 TRP 22 HA -0.04 0.02 0.57 -0.75 4.62 4.42 1di0C1 TRP 22 HB2 0.02 0.06 0.24 -0.04 3.23 3.51 1di0C1 TRP 22 HB3 0.07 -0.02 0.20 -0.04 3.23 3.43 1di0C1 TRP 22 HD1 -0.02 0.03 0.09 -0.04 7.22 7.28 1di0C1 TRP 22 HE1 0.01 0.03 0.05 -0.04 10.20 10.25 1di0C1 TRP 22 HE3 0.16 0.12 0.06 -0.04 7.59 7.89 1di0C1 TRP 22 HZ2 0.13 0.03 0.03 -0.04 7.44 7.59 1di0C1 TRP 22 HZ3 -0.13 -0.15 0.03 -0.04 7.13 6.84 1di0C1 TRP 22 HH2 -0.03 0.06 0.05 -0.04 7.19 7.22 1di0C1 HIS 23 H -0.66 0.14 0.28 -0.55 8.41 7.63 1di0C1 HIS 23 HA -0.38 -0.01 0.38 -0.75 4.63 3.87 1di0C1 HIS 23 HB2 -0.22 0.25 -0.09 -0.04 3.26 3.16 1di0C1 HIS 23 HB3 -0.48 -0.12 0.27 -0.04 3.20 2.82 1di0C1 HIS 23 HD2 -0.33 -0.04 0.05 -0.04 6.97 6.60 1di0C1 HIS 23 HE1 -1.00 0.05 0.02 -0.04 7.75 6.78 1di0C1 ALA 24 H -0.13 0.38 -0.06 -0.55 8.40 8.05 1di0C1 ALA 24 HA -0.05 0.11 0.19 -0.75 4.34 3.84 1di0C1 ALA 24 HB3 -0.03 0.05 0.13 -0.04 1.41 1.51 1di0C1 ASP 25 H -0.12 0.03 -0.35 -0.55 8.40 7.42 1di0C1 ASP 25 HA -0.04 0.10 0.30 -0.75 4.63 4.23 1di0C1 ASP 25 HB2 0.10 0.06 0.06 -0.04 2.71 2.89 1di0C1 ASP 25 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.71 1di0C1 ILE 26 H -0.34 0.36 -0.19 -0.55 8.25 7.53 1di0C1 ILE 26 HA -0.95 0.12 0.62 -0.75 4.18 3.21 1di0C1 ILE 26 HB -0.86 0.09 0.15 -0.04 1.89 1.23 1di0C1 ILE 26 HG12 -0.93 0.02 -0.09 -0.04 1.49 0.45 1di0C1 ILE 26 HG13 -0.61 -0.07 -0.05 -0.04 1.21 0.44 1di0C1 ILE 26 HG23 -1.68 0.01 -0.23 -0.04 0.93 -1.01 1di0C1 ILE 26 HD13 -1.27 -0.01 -0.03 -0.04 0.88 -0.48 1di0C1 VAL 27 H -0.35 0.33 -0.01 -0.55 8.24 7.67 1di0C1 VAL 27 HA -0.05 0.02 0.31 -0.75 4.13 3.65 1di0C1 VAL 27 HB -0.01 0.09 0.03 -0.04 2.12 2.19 1di0C1 VAL 27 HG13 0.17 0.00 -0.15 -0.04 0.97 0.95 1di0C1 VAL 27 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 1di0C1 ASP 28 H -0.10 0.77 -0.29 -0.55 8.40 8.24 1di0C1 ASP 28 HA 0.01 -0.04 0.26 -0.75 4.63 4.10 1di0C1 ASP 28 HB2 -0.05 0.14 0.03 -0.04 2.71 2.79 1di0C1 ASP 28 HB3 -0.02 -0.04 -0.05 -0.04 2.70 2.55 1di0C1 GLU 29 H -0.11 0.38 -0.36 -0.55 8.60 7.98 1di0C1 GLU 29 HA 0.02 0.00 0.38 -0.75 4.29 3.93 1di0C1 GLU 29 HB2 -0.13 0.08 0.21 -0.04 2.09 2.20 1di0C1 GLU 29 HB3 0.06 -0.03 -0.08 -0.04 1.99 1.90 1di0C1 GLU 29 HG2 0.09 0.17 0.09 -0.04 2.34 2.65 1di0C1 GLU 29 HG3 0.06 -0.05 0.08 -0.04 2.34 2.39 1di0C1 ALA 30 H 0.16 0.50 -0.24 -0.55 8.40 8.26 1di0C1 ALA 30 HA 0.11 0.10 0.45 -0.75 4.34 4.25 1di0C1 ALA 30 HB3 0.27 0.02 0.09 -0.04 1.41 1.75 1di0C1 ARG 31 H 0.07 0.34 -0.12 -0.55 8.46 8.20 1di0C1 ARG 31 HA -0.61 0.08 0.39 -0.75 4.34 3.45 1di0C1 ARG 31 HB2 -0.28 -0.01 -0.01 -0.04 1.90 1.56 1di0C1 ARG 31 HB3 -0.11 0.06 0.09 -0.04 1.80 1.81 1di0C1 ARG 31 HG2 -0.24 0.02 -0.51 -0.04 1.67 0.90 1di0C1 ARG 31 HG3 -0.78 -0.02 -0.06 -0.04 1.67 0.77 1di0C1 ARG 31 HD2 -0.16 0.01 -0.10 -0.04 3.22 2.93 1di0C1 ARG 31 HD3 -0.22 0.00 -0.09 -0.04 3.22 2.87 1di0C1 LYS 32 H -0.04 0.58 -0.12 -0.55 8.42 8.29 1di0C1 LYS 32 HA -0.06 0.02 0.34 -0.75 4.32 3.87 1di0C1 LYS 32 HB2 -0.00 0.12 0.14 -0.04 1.87 2.09 1di0C1 LYS 32 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 1di0C1 LYS 32 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.35 1di0C1 LYS 32 HG3 -0.02 0.22 0.04 -0.04 1.46 1.65 1di0C1 LYS 32 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1di0C1 LYS 32 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1di0C1 LYS 32 HE2 0.01 -0.04 -0.13 -0.04 2.99 2.78 1di0C1 LYS 32 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 1di0C1 SER 33 H 0.02 0.44 -0.25 -0.55 8.46 8.12 1di0C1 SER 33 HA -0.01 -0.01 0.36 -0.75 4.49 4.08 1di0C1 SER 33 HB2 0.03 -0.01 0.21 -0.04 3.95 4.13 1di0C1 SER 33 HB3 0.05 0.07 0.24 -0.04 3.93 4.26 1di0C1 PHE 34 H 0.11 0.50 -0.30 -0.55 8.34 8.10 1di0C1 PHE 34 HA -0.05 0.09 0.36 -0.75 4.62 4.27 1di0C1 PHE 34 HB2 0.06 0.05 0.16 -0.04 3.15 3.37 1di0C1 PHE 34 HB3 -0.26 0.11 0.21 -0.04 3.06 3.08 1di0C1 PHE 34 HD2 -0.05 0.07 -0.11 -0.04 7.28 7.15 1di0C1 PHE 34 HE2 0.13 0.04 -0.36 -0.04 7.38 7.14 1di0C1 PHE 34 HZ 0.16 0.03 -0.18 -0.04 7.32 7.28 1di0C1 VAL 35 H -0.00 0.69 -0.06 -0.55 8.24 8.33 1di0C1 VAL 35 HA -0.13 0.04 0.34 -0.75 4.13 3.63 1di0C1 VAL 35 HB -0.06 0.09 0.11 -0.04 2.12 2.21 1di0C1 VAL 35 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.77 1di0C1 VAL 35 HG23 -0.06 0.03 -0.01 -0.04 0.95 0.87 1di0C1 ALA 36 H -0.07 0.46 -0.23 -0.55 8.40 8.01 1di0C1 ALA 36 HA -0.06 0.04 0.46 -0.75 4.34 4.02 1di0C1 ALA 36 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 1di0C1 GLU 37 H -0.11 0.59 -0.02 -0.55 8.60 8.52 1di0C1 GLU 37 HA -0.06 -0.02 0.43 -0.75 4.29 3.89 1di0C1 GLU 37 HB2 -0.16 0.23 0.25 -0.04 2.09 2.37 1di0C1 GLU 37 HB3 -0.23 0.01 0.04 -0.04 1.99 1.77 1di0C1 GLU 37 HG2 -0.04 -0.04 0.07 -0.04 2.34 2.29 1di0C1 GLU 37 HG3 -0.11 -0.03 0.09 -0.04 2.34 2.25 1di0C1 LEU 38 H -0.28 0.54 -0.31 -0.55 8.37 7.77 1di0C1 LEU 38 HA -0.18 -0.01 0.21 -0.75 4.35 3.61 1di0C1 LEU 38 HB2 -0.41 0.20 0.13 -0.04 1.64 1.53 1di0C1 LEU 38 HB3 -0.20 0.05 -0.10 -0.04 1.64 1.35 1di0C1 LEU 38 HG -0.85 -0.04 -0.07 -0.04 1.64 0.64 1di0C1 LEU 38 HD13 -0.12 -0.01 -0.16 -0.04 0.93 0.60 1di0C1 LEU 38 HD23 -0.20 -0.03 -0.07 -0.04 0.89 0.55 1di0C1 ALA 39 H -0.11 0.44 -0.27 -0.55 8.40 7.91 1di0C1 ALA 39 HA -0.07 0.01 0.35 -0.75 4.34 3.88 1di0C1 ALA 39 HB3 -0.05 0.02 0.15 -0.04 1.41 1.48 1di0C1 ALA 40 H -0.05 0.68 0.04 -0.55 8.40 8.52 1di0C1 ALA 40 HA -0.02 -0.02 0.41 -0.75 4.34 3.95 1di0C1 ALA 40 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.47 1di0C1 LYS 41 H -0.03 0.63 -0.01 -0.55 8.42 8.46 1di0C1 LYS 41 HA -0.00 -0.00 0.37 -0.75 4.32 3.93 1di0C1 LYS 41 HB2 0.01 0.13 0.07 -0.04 1.87 2.04 1di0C1 LYS 41 HB3 0.00 0.02 -0.11 -0.04 1.79 1.67 1di0C1 LYS 41 HG2 0.08 -0.03 -0.01 -0.04 1.46 1.46 1di0C1 LYS 41 HG3 0.02 -0.01 0.08 -0.04 1.46 1.52 1di0C1 LYS 41 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 1di0C1 LYS 41 HD3 0.14 0.00 0.01 -0.04 1.68 1.78 1di0C1 LYS 41 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1di0C1 LYS 41 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1di0C1 THR 42 H -0.05 0.30 -0.48 -0.55 8.28 7.50 1di0C1 THR 42 HA -0.03 0.32 1.33 -0.75 4.39 5.25 1di0C1 THR 42 HB -0.09 -0.11 0.10 -0.04 4.32 4.18 1di0C1 THR 42 HG23 -0.08 0.02 -0.16 -0.04 1.22 0.95 1di0C1 GLY 43 H -0.04 0.65 0.06 -0.55 8.43 8.55 1di0C1 GLY 43 HA2 -0.03 0.02 0.46 -0.51 4.01 3.95 1di0C1 GLY 43 HA3 -0.03 0.09 0.84 -0.51 4.01 4.39 1di0C1 GLY 44 H -0.05 -0.23 -0.06 -0.55 8.43 7.54 1di0C1 GLY 44 HA2 -0.06 0.10 0.32 -0.51 4.01 3.86 1di0C1 GLY 44 HA3 -0.04 0.06 0.37 -0.51 4.01 3.89 1di0C1 SER 45 H -0.07 -0.09 0.11 -0.55 8.46 7.87 1di0C1 SER 45 HA -0.06 0.11 0.50 -0.75 4.49 4.29 1di0C1 SER 45 HB2 -0.06 0.07 0.19 -0.04 3.95 4.11 1di0C1 SER 45 HB3 -0.04 -0.03 0.16 -0.04 3.93 3.98 1di0C1 VAL 46 H -0.14 0.11 -0.53 -0.55 8.24 7.14 1di0C1 VAL 46 HA -0.38 0.16 0.91 -0.75 4.13 4.06 1di0C1 VAL 46 HB -0.23 -0.04 0.04 -0.04 2.12 1.84 1di0C1 VAL 46 HG13 -0.36 0.01 -0.19 -0.04 0.97 0.40 1di0C1 VAL 46 HG23 -0.73 -0.00 -0.10 -0.04 0.95 0.07 1di0C1 GLU 47 H -0.06 0.24 0.00 -0.55 8.60 8.23 1di0C1 GLU 47 HA -0.02 0.19 1.04 -0.75 4.29 4.75 1di0C1 GLU 47 HB2 0.02 -0.01 -0.04 -0.04 2.09 2.02 1di0C1 GLU 47 HB3 -0.01 0.09 -0.03 -0.04 1.99 2.00 1di0C1 GLU 47 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 1di0C1 GLU 47 HG3 0.06 -0.06 -0.09 -0.04 2.34 2.20 1di0C1 VAL 48 H 0.04 0.16 0.13 -0.55 8.24 8.02 1di0C1 VAL 48 HA 0.19 0.25 0.97 -0.75 4.13 4.79 1di0C1 VAL 48 HB 0.08 -0.05 0.09 -0.04 2.12 2.20 1di0C1 VAL 48 HG13 0.23 -0.01 -0.26 -0.04 0.97 0.89 1di0C1 VAL 48 HG23 0.13 0.01 -0.15 -0.04 0.95 0.90 1di0C1 GLU 49 H 0.23 0.53 0.34 -0.55 8.60 9.16 1di0C1 GLU 49 HA 0.01 0.10 0.84 -0.75 4.29 4.49 1di0C1 GLU 49 HB2 0.38 -0.03 0.11 -0.04 2.09 2.50 1di0C1 GLU 49 HB3 -0.03 0.01 0.02 -0.04 1.99 1.95 1di0C1 GLU 49 HG2 0.11 0.03 -0.13 -0.04 2.34 2.31 1di0C1 GLU 49 HG3 0.26 0.02 -0.17 -0.04 2.34 2.41 1di0C1 ILE 50 H -0.16 0.15 0.16 -0.55 8.25 7.85 1di0C1 ILE 50 HA 0.14 0.30 1.18 -0.75 4.18 5.05 1di0C1 ILE 50 HB -0.07 -0.03 0.12 -0.04 1.89 1.86 1di0C1 ILE 50 HG12 -0.07 -0.04 -0.06 -0.04 1.49 1.27 1di0C1 ILE 50 HG13 0.01 0.04 -0.03 -0.04 1.21 1.19 1di0C1 ILE 50 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.69 1di0C1 ILE 50 HD13 -0.02 -0.00 -0.44 -0.04 0.88 0.37 1di0C1 PHE 51 H 0.32 0.83 0.41 -0.55 8.34 9.36 1di0C1 PHE 51 HA 0.07 0.20 1.12 -0.75 4.62 5.26 1di0C1 PHE 51 HB2 0.10 -0.07 -0.00 -0.04 3.15 3.13 1di0C1 PHE 51 HB3 0.17 0.05 -0.02 -0.04 3.06 3.22 1di0C1 PHE 51 HD2 0.07 0.00 -0.18 -0.04 7.28 7.14 1di0C1 PHE 51 HE2 -0.02 0.00 -0.10 -0.04 7.38 7.22 1di0C1 PHE 51 HZ 0.16 0.03 -0.10 -0.04 7.32 7.37 1di0C1 ASP 52 H 0.11 0.16 0.15 -0.55 8.40 8.27 1di0C1 ASP 52 HA 0.06 0.35 0.97 -0.75 4.63 5.26 1di0C1 ASP 52 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 1di0C1 ASP 52 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.65 1di0C1 VAL 53 H 0.01 0.49 0.24 -0.55 8.24 8.43 1di0C1 VAL 53 HA -0.12 0.15 0.61 -0.75 4.13 4.02 1di0C1 VAL 53 HB -0.11 0.04 -0.40 -0.04 2.12 1.60 1di0C1 VAL 53 HG13 -0.05 -0.08 -0.30 -0.04 0.97 0.50 1di0C1 VAL 53 HG23 -0.51 0.06 -0.11 -0.04 0.95 0.34 1di0C1 PRO 54 HA 0.04 0.05 0.49 -0.51 4.44 4.52 1di0C1 PRO 54 HB2 0.01 -0.06 0.14 -0.04 2.28 2.33 1di0C1 PRO 54 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1di0C1 PRO 54 HG2 0.00 0.08 0.09 -0.04 2.03 2.16 1di0C1 PRO 54 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1di0C1 PRO 54 HD2 -0.04 0.07 0.17 -0.04 3.68 3.84 1di0C1 PRO 54 HD3 -0.05 0.22 0.20 -0.04 3.65 3.98 1di0C1 GLY 55 H 0.02 0.17 0.01 -0.55 8.43 8.07 1di0C1 GLY 55 HA2 0.08 0.19 0.99 -0.51 4.01 4.76 1di0C1 GLY 55 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 1di0C1 ALA 56 H 0.01 0.21 0.15 -0.55 8.40 8.23 1di0C1 ALA 56 HA 0.02 0.15 0.32 -0.75 4.34 4.07 1di0C1 ALA 56 HB3 0.02 0.03 -0.00 -0.04 1.41 1.41 1di0C1 TYR 57 H 0.11 0.03 -0.22 -0.55 8.29 7.66 1di0C1 TYR 57 HA -0.03 0.13 0.19 -0.75 4.56 4.09 1di0C1 TYR 57 HB2 -0.05 -0.06 0.06 -0.04 3.06 2.96 1di0C1 TYR 57 HB3 -0.04 0.02 -0.06 -0.04 2.98 2.86 1di0C1 TYR 57 HD2 -0.03 -0.02 -0.05 -0.04 7.15 7.02 1di0C1 TYR 57 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1di0C1 GLU 58 H 0.04 0.23 -0.61 -0.55 8.60 7.71 1di0C1 GLU 58 HA -0.02 0.14 0.56 -0.75 4.29 4.22 1di0C1 GLU 58 HB2 -0.02 0.04 0.03 -0.04 2.09 2.10 1di0C1 GLU 58 HB3 -0.05 0.05 0.07 -0.04 1.99 2.02 1di0C1 GLU 58 HG2 -0.00 0.02 0.05 -0.04 2.34 2.36 1di0C1 GLU 58 HG3 0.03 0.09 -0.00 -0.04 2.34 2.41 1di0C1 ILE 59 H -0.04 0.51 -0.23 -0.55 8.25 7.94 1di0C1 ILE 59 HA -0.03 0.04 0.38 -0.75 4.18 3.81 1di0C1 ILE 59 HB -0.05 0.17 0.12 -0.04 1.89 2.09 1di0C1 ILE 59 HG12 -0.05 -0.00 -0.15 -0.04 1.49 1.25 1di0C1 ILE 59 HG13 -0.02 0.02 -0.01 -0.04 1.21 1.16 1di0C1 ILE 59 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.61 1di0C1 ILE 59 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.62 1di0C1 PRO 60 HA -0.07 0.06 0.32 -0.51 4.44 4.24 1di0C1 PRO 60 HB2 -0.12 0.02 -0.02 -0.04 2.28 2.12 1di0C1 PRO 60 HB3 -0.08 0.11 -0.12 -0.04 2.02 1.88 1di0C1 PRO 60 HG2 -0.14 0.05 0.01 -0.04 2.03 1.91 1di0C1 PRO 60 HG3 -0.08 0.09 -0.01 -0.04 2.03 1.98 1di0C1 PRO 60 HD2 -0.16 0.26 -0.09 -0.04 3.68 3.65 1di0C1 PRO 60 HD3 -0.09 0.11 0.07 -0.04 3.65 3.70 1di0C1 LEU 61 H -0.06 0.19 -0.23 -0.55 8.37 7.73 1di0C1 LEU 61 HA -0.05 0.09 0.44 -0.75 4.35 4.08 1di0C1 LEU 61 HB2 -0.04 0.00 0.06 -0.04 1.64 1.62 1di0C1 LEU 61 HB3 -0.00 0.03 0.06 -0.04 1.64 1.68 1di0C1 LEU 61 HG -0.00 0.01 -0.16 -0.04 1.64 1.45 1di0C1 LEU 61 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 1di0C1 LEU 61 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 1di0C1 HIS 62 H 0.06 0.28 -0.24 -0.55 8.41 7.97 1di0C1 HIS 62 HA -0.08 0.03 0.40 -0.75 4.63 4.22 1di0C1 HIS 62 HB2 -0.06 0.20 0.14 -0.04 3.26 3.50 1di0C1 HIS 62 HB3 -0.10 0.00 -0.01 -0.04 3.20 3.04 1di0C1 HIS 62 HD2 -0.14 -0.02 -0.14 -0.04 6.97 6.63 1di0C1 HIS 62 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 1di0C1 ALA 63 H -0.03 0.61 -0.06 -0.55 8.40 8.38 1di0C1 ALA 63 HA -0.14 -0.02 0.36 -0.75 4.34 3.78 1di0C1 ALA 63 HB3 -0.08 0.03 0.00 -0.04 1.41 1.33 1di0C1 LYS 64 H -0.06 0.57 -0.16 -0.55 8.42 8.20 1di0C1 LYS 64 HA -0.05 0.06 0.47 -0.75 4.32 4.05 1di0C1 LYS 64 HB2 -0.05 -0.00 0.11 -0.04 1.87 1.89 1di0C1 LYS 64 HB3 -0.05 0.04 0.14 -0.04 1.79 1.88 1di0C1 LYS 64 HG2 -0.04 0.01 -0.18 -0.04 1.46 1.20 1di0C1 LYS 64 HG3 -0.04 0.02 0.04 -0.04 1.46 1.45 1di0C1 LYS 64 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1di0C1 LYS 64 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1di0C1 LYS 64 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1di0C1 LYS 64 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 1di0C1 THR 65 H -0.11 0.61 -0.10 -0.55 8.28 8.13 1di0C1 THR 65 HA -0.07 0.03 0.34 -0.75 4.39 3.94 1di0C1 THR 65 HB -0.25 0.08 0.17 -0.04 4.32 4.29 1di0C1 THR 65 HG23 -0.11 -0.02 -0.10 -0.04 1.22 0.95 1di0C1 LEU 66 H -0.21 0.51 -0.10 -0.55 8.37 8.02 1di0C1 LEU 66 HA -0.08 0.01 0.45 -0.75 4.35 3.98 1di0C1 LEU 66 HB2 -0.31 0.04 0.09 -0.04 1.64 1.42 1di0C1 LEU 66 HB3 -0.39 -0.04 -0.07 -0.04 1.64 1.09 1di0C1 LEU 66 HG -0.56 0.07 0.00 -0.04 1.64 1.11 1di0C1 LEU 66 HD13 -0.99 -0.03 -0.15 -0.04 0.93 -0.29 1di0C1 LEU 66 HD23 -0.64 -0.01 -0.05 -0.04 0.89 0.14 1di0C1 ALA 67 H -0.08 0.76 -0.01 -0.55 8.40 8.52 1di0C1 ALA 67 HA 0.06 -0.03 0.36 -0.75 4.34 3.97 1di0C1 ALA 67 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.40 1di0C1 ARG 68 H -0.03 0.53 -0.39 -0.55 8.46 8.03 1di0C1 ARG 68 HA -0.01 0.06 0.39 -0.75 4.34 4.03 1di0C1 ARG 68 HB2 -0.03 0.18 0.14 -0.04 1.90 2.15 1di0C1 ARG 68 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 1di0C1 ARG 68 HG2 -0.02 -0.09 0.02 -0.04 1.67 1.55 1di0C1 ARG 68 HG3 -0.01 -0.01 0.13 -0.04 1.67 1.73 1di0C1 ARG 68 HD2 -0.01 0.04 0.01 -0.04 3.22 3.21 1di0C1 ARG 68 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.14 1di0C1 THR 69 H 0.03 0.51 -0.37 -0.55 8.28 7.90 1di0C1 THR 69 HA -0.00 0.07 0.51 -0.75 4.39 4.22 1di0C1 THR 69 HB 0.00 -0.06 0.17 -0.04 4.32 4.39 1di0C1 THR 69 HG23 0.04 0.04 0.12 -0.04 1.22 1.37 1di0C1 GLY 70 H 0.01 0.47 -0.31 -0.55 8.43 8.06 1di0C1 GLY 70 HA2 -0.01 0.08 0.32 -0.51 4.01 3.89 1di0C1 GLY 70 HA3 -0.02 0.05 0.46 -0.51 4.01 3.99 1di0C1 ARG 71 H -0.12 0.04 -0.63 -0.55 8.46 7.20 1di0C1 ARG 71 HA -0.18 0.16 0.62 -0.75 4.34 4.18 1di0C1 ARG 71 HB2 -0.87 -0.04 -0.01 -0.04 1.90 0.95 1di0C1 ARG 71 HB3 -0.63 -0.06 0.02 -0.04 1.80 1.09 1di0C1 ARG 71 HG2 -0.14 0.04 -0.03 -0.04 1.67 1.50 1di0C1 ARG 71 HG3 -0.13 0.09 -0.02 -0.04 1.67 1.57 1di0C1 ARG 71 HD2 -0.17 -0.03 -0.02 -0.04 3.22 2.95 1di0C1 ARG 71 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.10 1di0C1 TYR 72 H 0.04 0.12 -0.21 -0.55 8.29 7.68 1di0C1 TYR 72 HA 0.09 0.26 1.11 -0.75 4.56 5.27 1di0C1 TYR 72 HB2 0.02 0.00 -0.14 -0.04 3.06 2.90 1di0C1 TYR 72 HB3 0.09 0.05 -0.03 -0.04 2.98 3.04 1di0C1 TYR 72 HD2 0.06 0.07 -0.39 -0.04 7.15 6.85 1di0C1 TYR 72 HE2 0.09 0.01 -0.13 -0.04 6.85 6.78 1di0C1 ALA 73 H 0.24 0.62 0.34 -0.55 8.40 9.05 1di0C1 ALA 73 HA -0.01 0.13 0.53 -0.75 4.34 4.23 1di0C1 ALA 73 HB3 -0.18 -0.00 0.06 -0.04 1.41 1.25 1di0C1 ALA 74 H 0.20 0.17 -0.00 -0.55 8.40 8.21 1di0C1 ALA 74 HA 0.04 0.21 0.44 -0.75 4.34 4.29 1di0C1 ALA 74 HB3 0.10 0.03 -0.08 -0.04 1.41 1.42 1di0C1 ILE 75 H -0.01 0.69 0.28 -0.55 8.25 8.66 1di0C1 ILE 75 HA -0.07 0.24 1.02 -0.75 4.18 4.62 1di0C1 ILE 75 HB -0.08 0.02 0.10 -0.04 1.89 1.89 1di0C1 ILE 75 HG12 -0.21 -0.05 -0.08 -0.04 1.49 1.11 1di0C1 ILE 75 HG13 -0.03 -0.03 -0.46 -0.04 1.21 0.66 1di0C1 ILE 75 HG23 -0.16 -0.04 -0.15 -0.04 0.93 0.54 1di0C1 ILE 75 HD13 -0.09 0.00 -0.07 -0.04 0.88 0.67 1di0C1 VAL 76 H -0.18 0.70 0.39 -0.55 8.24 8.60 1di0C1 VAL 76 HA -0.23 0.23 0.87 -0.75 4.13 4.25 1di0C1 VAL 76 HB -0.67 -0.06 0.12 -0.04 2.12 1.47 1di0C1 VAL 76 HG13 -0.69 -0.01 -0.24 -0.04 0.97 -0.01 1di0C1 VAL 76 HG23 -0.18 0.01 -0.24 -0.04 0.95 0.50 1di0C1 GLY 77 H -0.25 0.60 0.24 -0.55 8.43 8.48 1di0C1 GLY 77 HA2 -0.26 0.29 0.95 -0.51 4.01 4.48 1di0C1 GLY 77 HA3 -0.17 -0.05 0.31 -0.51 4.01 3.60 1di0C1 ALA 78 H -0.24 0.76 0.29 -0.55 8.40 8.67 1di0C1 ALA 78 HA -0.09 0.21 0.80 -0.75 4.34 4.50 1di0C1 ALA 78 HB3 -0.09 0.00 0.00 -0.04 1.41 1.28 1di0C1 ALA 79 H 0.11 0.66 0.47 -0.55 8.40 9.09 1di0C1 ALA 79 HA 0.16 0.11 0.54 -0.75 4.34 4.39 1di0C1 ALA 79 HB3 0.08 0.00 -0.06 -0.04 1.41 1.40 1di0C1 PHE 80 H 0.29 0.29 0.16 -0.55 8.34 8.53 1di0C1 PHE 80 HA 0.10 0.25 0.93 -0.75 4.62 5.14 1di0C1 PHE 80 HB2 -0.32 -0.01 -0.00 -0.04 3.15 2.78 1di0C1 PHE 80 HB3 -0.11 0.00 0.16 -0.04 3.06 3.08 1di0C1 PHE 80 HD2 -0.37 0.01 -0.04 -0.04 7.28 6.84 1di0C1 PHE 80 HE2 -0.95 -0.02 -0.06 -0.04 7.38 6.31 1di0C1 PHE 80 HZ -2.07 -0.06 -0.05 -0.04 7.32 5.10 1di0C1 VAL 81 H -0.30 0.73 0.20 -0.55 8.24 8.31 1di0C1 VAL 81 HA -0.09 0.07 0.86 -0.75 4.13 4.22 1di0C1 VAL 81 HB -0.14 0.09 0.07 -0.04 2.12 2.09 1di0C1 VAL 81 HG13 -0.12 -0.02 -0.16 -0.04 0.97 0.63 1di0C1 VAL 81 HG23 -0.03 -0.02 -0.24 -0.04 0.95 0.62 1di0C1 ILE 82 H -0.05 0.17 0.04 -0.55 8.25 7.86 1di0C1 ILE 82 HA -0.52 0.09 0.59 -0.75 4.18 3.58 1di0C1 ILE 82 HB -0.18 -0.06 0.03 -0.04 1.89 1.64 1di0C1 ILE 82 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.34 1di0C1 ILE 82 HG13 0.41 -0.07 -0.05 -0.04 1.21 1.46 1di0C1 ILE 82 HG23 0.21 -0.00 0.10 -0.04 0.93 1.20 1di0C1 ILE 82 HD13 0.02 0.01 -0.61 -0.04 0.88 0.27 1di0C1 ASP 83 H -0.24 0.32 0.23 -0.55 8.40 8.16 1di0C1 ASP 83 HA -0.05 -0.04 0.64 -0.75 4.63 4.43 1di0C1 ASP 83 HB2 -0.11 -0.03 -0.07 -0.04 2.71 2.46 1di0C1 ASP 83 HB3 -0.13 0.22 0.08 -0.04 2.70 2.83 1di0C1 GLY 84 H 0.18 0.05 0.11 -0.55 8.43 8.22 1di0C1 GLY 84 HA2 -0.08 -0.02 0.40 -0.51 4.01 3.81 1di0C1 GLY 84 HA3 -1.24 0.26 0.92 -0.51 4.01 3.44 1di0C1 GLY 85 H 0.29 0.38 0.21 -0.55 8.43 8.76 1di0C1 GLY 85 HA2 0.27 0.07 0.30 -0.51 4.01 4.15 1di0C1 GLY 85 HA3 0.27 0.10 0.61 -0.51 4.01 4.48 1di0C1 ILE 86 H 0.22 0.15 0.14 -0.55 8.25 8.21 1di0C1 ILE 86 HA 0.02 0.11 0.42 -0.75 4.18 3.97 1di0C1 ILE 86 HB 0.10 -0.00 0.06 -0.04 1.89 2.00 1di0C1 ILE 86 HG12 0.17 -0.04 0.13 -0.04 1.49 1.71 1di0C1 ILE 86 HG13 0.11 0.04 0.06 -0.04 1.21 1.38 1di0C1 ILE 86 HG23 -0.12 0.01 0.05 -0.04 0.93 0.84 1di0C1 ILE 86 HD13 0.07 0.00 -0.01 -0.04 0.88 0.89 1di0C1 TYR 87 H 0.35 0.01 -0.30 -0.55 8.29 7.80 1di0C1 TYR 87 HA -0.06 0.17 0.83 -0.75 4.56 4.74 1di0C1 TYR 87 HB2 -0.15 -0.03 -0.01 -0.04 3.06 2.82 1di0C1 TYR 87 HB3 -0.33 0.11 -0.09 -0.04 2.98 2.62 1di0C1 TYR 87 HD2 -0.02 -0.05 -0.00 -0.04 7.15 7.04 1di0C1 TYR 87 HE2 0.00 0.01 -0.02 -0.04 6.85 6.81 1di0C1 ASP 88 H -0.07 0.17 0.17 -0.55 8.40 8.12 1di0C1 ASP 88 HA -0.06 0.03 0.42 -0.75 4.63 4.27 1di0C1 ASP 88 HB2 0.01 0.09 0.20 -0.04 2.71 2.98 1di0C1 ASP 88 HB3 0.09 -0.03 0.12 -0.04 2.70 2.84 1di0C1 HIS 89 H -0.00 0.09 0.25 -0.55 8.41 8.21 1di0C1 HIS 89 HA -0.00 0.31 1.06 -0.75 4.63 5.24 1di0C1 HIS 89 HB2 -0.09 -0.05 0.06 -0.04 3.26 3.14 1di0C1 HIS 89 HB3 -0.10 -0.08 0.07 -0.04 3.20 3.04 1di0C1 HIS 89 HD2 -0.17 -0.10 0.03 -0.04 6.97 6.69 1di0C1 HIS 89 HE1 0.11 -0.06 -0.12 -0.04 7.75 7.64 1di0C1 ASP 90 H -0.15 0.08 0.13 -0.55 8.40 7.92 1di0C1 ASP 90 HA -0.07 0.10 0.46 -0.75 4.63 4.36 1di0C1 ASP 90 HB2 -0.14 0.08 0.06 -0.04 2.71 2.67 1di0C1 ASP 90 HB3 -0.12 0.06 0.12 -0.04 2.70 2.72 1di0C1 PHE 91 H -0.29 0.09 -0.32 -0.55 8.34 7.27 1di0C1 PHE 91 HA 0.00 0.11 0.27 -0.75 4.62 4.24 1di0C1 PHE 91 HB2 -0.03 -0.02 -0.00 -0.04 3.15 3.06 1di0C1 PHE 91 HB3 -0.01 0.07 -0.02 -0.04 3.06 3.07 1di0C1 PHE 91 HD2 -0.02 0.04 -0.03 -0.04 7.28 7.22 1di0C1 PHE 91 HE2 -0.02 0.04 0.00 -0.04 7.38 7.36 1di0C1 PHE 91 HZ -0.02 0.05 0.00 -0.04 7.32 7.32 1di0C1 VAL 92 H 0.12 0.15 -0.31 -0.55 8.24 7.65 1di0C1 VAL 92 HA 0.17 0.08 0.45 -0.75 4.13 4.07 1di0C1 VAL 92 HB 0.03 0.12 0.09 -0.04 2.12 2.32 1di0C1 VAL 92 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.85 1di0C1 VAL 92 HG23 -0.08 0.00 0.01 -0.04 0.95 0.85 1di0C1 ALA 93 H 0.02 0.32 -0.07 -0.55 8.40 8.12 1di0C1 ALA 93 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 1di0C1 ALA 93 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 1di0C1 THR 94 H 0.02 0.67 -0.23 -0.55 8.28 8.19 1di0C1 THR 94 HA 0.01 0.03 0.52 -0.75 4.39 4.18 1di0C1 THR 94 HB 0.07 0.12 0.14 -0.04 4.32 4.62 1di0C1 THR 94 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.07 1di0C1 ALA 95 H 0.09 0.49 0.01 -0.55 8.40 8.44 1di0C1 ALA 95 HA 0.03 0.05 0.40 -0.75 4.34 4.06 1di0C1 ALA 95 HB3 0.12 0.02 0.14 -0.04 1.41 1.65 1di0C1 VAL 96 H 0.03 0.54 -0.22 -0.55 8.24 8.04 1di0C1 VAL 96 HA -0.07 0.07 0.38 -0.75 4.13 3.75 1di0C1 VAL 96 HB 0.00 0.07 0.07 -0.04 2.12 2.23 1di0C1 VAL 96 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.70 1di0C1 VAL 96 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.71 1di0C1 ILE 97 H -0.01 0.65 0.04 -0.55 8.25 8.38 1di0C1 ILE 97 HA -0.04 0.03 0.43 -0.75 4.18 3.85 1di0C1 ILE 97 HB -0.02 0.08 0.13 -0.04 1.89 2.04 1di0C1 ILE 97 HG12 -0.04 -0.02 0.05 -0.04 1.49 1.44 1di0C1 ILE 97 HG13 -0.03 -0.10 -0.01 -0.04 1.21 1.03 1di0C1 ILE 97 HG23 -0.02 0.00 -0.05 -0.04 0.93 0.81 1di0C1 ILE 97 HD13 -0.03 0.03 -0.00 -0.04 0.88 0.83 1di0C1 ASN 98 H -0.01 0.51 -0.14 -0.55 8.53 8.33 1di0C1 ASN 98 HA -0.02 0.07 0.55 -0.75 4.76 4.61 1di0C1 ASN 98 HB2 -0.01 0.22 0.19 -0.04 2.88 3.25 1di0C1 ASN 98 HB3 -0.01 -0.03 -0.04 -0.04 2.79 2.67 1di0C1 ASN 98 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 1di0C1 ASN 98 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.65 1di0C1 GLY 99 H -0.04 0.56 -0.18 -0.55 8.43 8.23 1di0C1 GLY 99 HA2 -0.05 -0.00 0.40 -0.51 4.01 3.85 1di0C1 GLY 99 HA3 -0.07 0.08 0.35 -0.51 4.01 3.86 1di0C1 MET 100 H -0.05 0.48 -0.25 -0.55 8.47 8.10 1di0C1 MET 100 HA -0.05 0.03 0.47 -0.75 4.52 4.21 1di0C1 MET 100 HB2 -0.05 0.09 0.11 -0.04 2.15 2.26 1di0C1 MET 100 HB3 -0.06 0.01 -0.04 -0.04 2.03 1.90 1di0C1 MET 100 HG2 -0.07 -0.04 -0.09 -0.04 2.63 2.39 1di0C1 MET 100 HG3 -0.06 0.10 -0.01 -0.04 2.56 2.54 1di0C1 MET 100 HE3 -0.06 0.00 -0.08 -0.04 2.10 1.92 1di0C1 MET 101 H -0.03 0.37 -0.25 -0.55 8.47 8.02 1di0C1 MET 101 HA -0.03 0.04 0.41 -0.75 4.52 4.20 1di0C1 MET 101 HB2 -0.02 0.01 0.16 -0.04 2.15 2.26 1di0C1 MET 101 HB3 -0.02 0.16 0.23 -0.04 2.03 2.36 1di0C1 MET 101 HG2 -0.01 -0.03 0.01 -0.04 2.63 2.55 1di0C1 MET 101 HG3 -0.02 0.00 -0.23 -0.04 2.56 2.27 1di0C1 MET 101 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.07 1di0C1 GLN 102 H -0.03 0.47 -0.17 -0.55 8.47 8.19 1di0C1 GLN 102 HA -0.02 0.04 0.41 -0.75 4.36 4.03 1di0C1 GLN 102 HB2 -0.02 0.02 0.10 -0.04 2.15 2.20 1di0C1 GLN 102 HB3 -0.03 0.13 0.10 -0.04 2.02 2.18 1di0C1 GLN 102 HG2 -0.02 -0.00 -0.13 -0.04 2.40 2.20 1di0C1 GLN 102 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 1di0C1 GLN 102 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 1di0C1 GLN 102 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.58 1di0C1 VAL 103 H -0.04 0.40 -0.28 -0.55 8.24 7.77 1di0C1 VAL 103 HA -0.03 0.04 0.47 -0.75 4.13 3.85 1di0C1 VAL 103 HB -0.05 0.10 0.16 -0.04 2.12 2.29 1di0C1 VAL 103 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.64 1di0C1 VAL 103 HG23 -0.05 0.06 0.04 -0.04 0.95 0.96 1di0C1 GLN 104 H -0.03 0.47 -0.13 -0.55 8.47 8.24 1di0C1 GLN 104 HA -0.02 0.09 0.47 -0.75 4.36 4.15 1di0C1 GLN 104 HB2 -0.02 0.11 0.08 -0.04 2.15 2.28 1di0C1 GLN 104 HB3 -0.03 -0.02 0.14 -0.04 2.02 2.07 1di0C1 GLN 104 HG2 -0.02 0.18 0.22 -0.04 2.40 2.74 1di0C1 GLN 104 HG3 -0.02 0.01 -0.17 -0.04 2.39 2.16 1di0C1 GLN 104 HE21 -0.02 0.06 0.07 -0.04 6.97 7.04 1di0C1 GLN 104 HE22 -0.02 0.05 0.01 -0.04 7.69 7.70 1di0C1 LEU 105 H -0.02 0.35 -0.33 -0.55 8.37 7.82 1di0C1 LEU 105 HA -0.01 0.07 0.40 -0.75 4.35 4.05 1di0C1 LEU 105 HB2 -0.02 0.07 0.13 -0.04 1.64 1.79 1di0C1 LEU 105 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 1di0C1 LEU 105 HG -0.02 0.12 0.04 -0.04 1.64 1.75 1di0C1 LEU 105 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.81 1di0C1 LEU 105 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1di0C1 GLU 106 H -0.02 0.23 -0.37 -0.55 8.60 7.89 1di0C1 GLU 106 HA -0.01 0.05 0.49 -0.75 4.29 4.06 1di0C1 GLU 106 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1di0C1 GLU 106 HB3 -0.02 0.05 0.17 -0.04 1.99 2.14 1di0C1 GLU 106 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.18 1di0C1 GLU 106 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.27 1di0C1 THR 107 H -0.02 0.48 0.02 -0.55 8.28 8.21 1di0C1 THR 107 HA -0.01 0.16 0.71 -0.75 4.39 4.49 1di0C1 THR 107 HB -0.01 0.03 -0.03 -0.04 4.32 4.26 1di0C1 THR 107 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 1di0C1 GLU 108 H -0.02 0.38 -0.11 -0.55 8.60 8.31 1di0C1 GLU 108 HA -0.01 0.08 0.29 -0.75 4.29 3.88 1di0C1 GLU 108 HB2 -0.01 0.32 0.11 -0.04 2.09 2.47 1di0C1 GLU 108 HB3 -0.01 -0.09 0.18 -0.04 1.99 2.03 1di0C1 GLU 108 HG2 -0.01 0.11 -0.23 -0.04 2.34 2.17 1di0C1 GLU 108 HG3 -0.01 0.05 -0.58 -0.04 2.34 1.76 1di0C1 VAL 109 H -0.01 0.02 -0.22 -0.55 8.24 7.48 1di0C1 VAL 109 HA -0.01 0.27 0.77 -0.75 4.13 4.41 1di0C1 VAL 109 HB -0.00 -0.15 -0.04 -0.04 2.12 1.89 1di0C1 VAL 109 HG13 0.03 0.03 -0.25 -0.04 0.97 0.74 1di0C1 VAL 109 HG23 0.01 0.02 -0.18 -0.04 0.95 0.76 1di0C1 PRO 110 HA -0.01 -0.01 0.38 -0.51 4.44 4.29 1di0C1 PRO 110 HB2 0.01 -0.04 0.11 -0.04 2.28 2.31 1di0C1 PRO 110 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 1di0C1 PRO 110 HG2 -0.02 0.08 0.05 -0.04 2.03 2.10 1di0C1 PRO 110 HG3 -0.01 0.02 0.01 -0.04 2.03 2.00 1di0C1 PRO 110 HD2 -0.00 0.35 0.21 -0.04 3.68 4.20 1di0C1 PRO 110 HD3 -0.02 0.24 0.17 -0.04 3.65 4.00 1di0C1 VAL 111 H -0.02 0.16 0.18 -0.55 8.24 8.00 1di0C1 VAL 111 HA -0.05 0.31 1.00 -0.75 4.13 4.64 1di0C1 VAL 111 HB -0.05 -0.01 0.12 -0.04 2.12 2.15 1di0C1 VAL 111 HG13 -0.08 -0.04 -0.20 -0.04 0.97 0.60 1di0C1 VAL 111 HG23 -0.05 0.04 -0.12 -0.04 0.95 0.78 1di0C1 LEU 112 H -0.07 0.68 0.30 -0.55 8.37 8.74 1di0C1 LEU 112 HA -0.04 0.13 0.97 -0.75 4.35 4.66 1di0C1 LEU 112 HB2 -0.05 0.01 0.08 -0.04 1.64 1.64 1di0C1 LEU 112 HB3 -0.03 -0.00 -0.02 -0.04 1.64 1.55 1di0C1 LEU 112 HG 0.00 0.03 -0.11 -0.04 1.64 1.52 1di0C1 LEU 112 HD13 0.03 -0.00 -0.21 -0.04 0.93 0.71 1di0C1 LEU 112 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 1di0C1 SER 113 H -0.06 0.18 0.17 -0.55 8.46 8.21 1di0C1 SER 113 HA -0.11 0.19 1.08 -0.75 4.49 4.89 1di0C1 SER 113 HB2 -0.06 0.05 0.04 -0.04 3.95 3.93 1di0C1 SER 113 HB3 -0.05 0.04 0.18 -0.04 3.93 4.06 1di0C1 VAL 114 H -0.15 0.88 0.25 -0.55 8.24 8.68 1di0C1 VAL 114 HA -0.16 0.17 0.59 -0.75 4.13 3.98 1di0C1 VAL 114 HB -0.16 -0.05 0.15 -0.04 2.12 2.01 1di0C1 VAL 114 HG13 -0.24 -0.02 0.05 -0.04 0.97 0.72 1di0C1 VAL 114 HG23 -0.14 0.03 -0.23 -0.04 0.95 0.56 1di0C1 VAL 115 H -0.08 0.21 -0.15 -0.55 8.24 7.67 1di0C1 VAL 115 HA 0.02 0.10 0.91 -0.75 4.13 4.40 1di0C1 VAL 115 HB -0.04 0.02 0.14 -0.04 2.12 2.20 1di0C1 VAL 115 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.74 1di0C1 VAL 115 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.70 1di0C1 LEU 116 H 0.09 0.52 0.17 -0.55 8.37 8.61 1di0C1 LEU 116 HA -0.04 0.16 0.78 -0.75 4.35 4.50 1di0C1 LEU 116 HB2 0.18 0.04 0.13 -0.04 1.64 1.95 1di0C1 LEU 116 HB3 0.11 -0.03 -0.06 -0.04 1.64 1.61 1di0C1 LEU 116 HG -0.11 0.00 -0.07 -0.04 1.64 1.41 1di0C1 LEU 116 HD13 -0.13 -0.02 -0.32 -0.04 0.93 0.42 1di0C1 LEU 116 HD23 -1.10 0.02 -0.09 -0.04 0.89 -0.32 1di0C1 THR 117 H -0.07 0.22 0.09 -0.55 8.28 7.97 1di0C1 THR 117 HA -0.29 0.34 1.11 -0.75 4.39 4.81 1di0C1 THR 117 HB -0.14 -0.02 0.18 -0.04 4.32 4.30 1di0C1 THR 117 HG23 -0.18 0.11 -0.02 -0.04 1.22 1.09 1di0C1 PRO 118 HA 0.03 0.09 0.55 -0.51 4.44 4.61 1di0C1 PRO 118 HB2 0.25 -0.07 0.06 -0.04 2.28 2.47 1di0C1 PRO 118 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 1di0C1 PRO 118 HG2 -0.27 -0.01 0.09 -0.04 2.03 1.80 1di0C1 PRO 118 HG3 -0.86 0.00 0.03 -0.04 2.03 1.16 1di0C1 PRO 118 HD2 -0.67 0.30 0.22 -0.04 3.68 3.49 1di0C1 PRO 118 HD3 -0.67 0.10 -0.01 -0.04 3.65 3.02 1di0C1 HIS 119 H 0.20 0.11 0.15 -0.55 8.41 8.33 1di0C1 HIS 119 HA 0.07 0.13 0.41 -0.75 4.63 4.49 1di0C1 HIS 119 HB2 0.15 -0.05 0.14 -0.04 3.26 3.45 1di0C1 HIS 119 HB3 0.15 0.07 -0.08 -0.04 3.20 3.30 1di0C1 HIS 119 HD2 0.07 -0.01 0.04 -0.04 6.97 7.03 1di0C1 HIS 119 HE1 0.03 -0.01 0.02 -0.04 7.75 7.75 1di0C1 HIS 120 H 0.36 -0.10 -0.34 -0.55 8.41 7.79 1di0C1 HIS 120 HA 0.22 0.22 0.36 -0.75 4.63 4.67 1di0C1 HIS 120 HB2 0.17 0.43 0.44 -0.04 3.26 4.26 1di0C1 HIS 120 HB3 0.15 -0.07 0.20 -0.04 3.20 3.43 1di0C1 HIS 120 HD2 0.09 0.01 0.09 -0.04 6.97 7.12 1di0C1 HIS 120 HE1 0.13 -0.04 -0.24 -0.04 7.75 7.55 1di0C1 PHE 121 H 0.57 0.11 0.07 -0.55 8.34 8.54 1di0C1 PHE 121 HA 0.47 0.11 0.51 -0.75 4.62 4.97 1di0C1 PHE 121 HB2 1.03 0.01 0.07 -0.04 3.15 4.21 1di0C1 PHE 121 HB3 0.37 -0.04 0.08 -0.04 3.06 3.43 1di0C1 PHE 121 HD2 0.67 0.03 -0.10 -0.04 7.28 7.84 1di0C1 PHE 121 HE2 0.15 0.02 -0.08 -0.04 7.38 7.43 1di0C1 PHE 121 HZ 0.04 0.03 -0.03 -0.04 7.32 7.31 1di0C1 HIS 121 H -0.26 0.10 -0.02 -0.55 8.41 7.68 1di0C1 HIS 121 HA -0.61 0.11 0.75 -0.75 4.63 4.13 1di0C1 HIS 121 HB2 -0.08 0.14 -0.42 -0.04 3.26 2.86 1di0C1 HIS 121 HB3 -0.23 -0.00 0.11 -0.04 3.20 3.03 1di0C1 HIS 121 HD2 -0.12 0.00 0.07 -0.04 6.97 6.88 1di0C1 HIS 121 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.62 1di0C1 GLU 121 H -1.35 0.09 0.02 -0.55 8.60 6.82 1di0C1 GLU 121 HA -0.09 -0.08 0.32 -0.75 4.29 3.69 1di0C1 GLU 121 HB2 -0.18 0.02 0.02 -0.04 2.09 1.91 1di0C1 GLU 121 HB3 -0.12 0.01 0.11 -0.04 1.99 1.95 1di0C1 GLU 121 HG2 -0.29 0.06 -0.03 -0.04 2.34 2.04 1di0C1 GLU 121 HG3 -0.75 -0.21 -0.15 -0.04 2.34 1.18 1di0C1 SER 121 H 0.04 0.06 0.10 -0.55 8.46 8.11 1di0C1 SER 121 HA 0.00 0.06 0.45 -0.75 4.49 4.25 1di0C1 SER 121 HB2 0.01 0.05 0.20 -0.04 3.95 4.18 1di0C1 SER 121 HB3 -0.02 1.05 1.20 -0.04 3.93 6.12 1di0C1 LYS 122 H 0.04 0.26 0.17 -0.55 8.42 8.33 1di0C1 LYS 122 HA 0.11 0.01 0.30 -0.75 4.32 3.99 1di0C1 LYS 122 HB2 0.04 0.09 0.08 -0.04 1.87 2.03 1di0C1 LYS 122 HB3 0.02 0.04 0.15 -0.04 1.79 1.95 1di0C1 LYS 122 HG2 0.04 0.08 -0.14 -0.04 1.46 1.40 1di0C1 LYS 122 HG3 0.02 0.09 0.01 -0.04 1.46 1.54 1di0C1 LYS 122 HD2 0.05 -0.38 0.01 -0.04 1.69 1.33 1di0C1 LYS 122 HD3 0.03 0.12 0.02 -0.04 1.68 1.81 1di0C1 LYS 122 HE2 0.00 0.10 0.05 -0.04 2.99 3.11 1di0C1 LYS 122 HE3 -0.00 -0.05 0.13 -0.04 2.99 3.03 1di0C1 GLU 123 H 0.13 -0.06 -0.98 -0.55 8.60 7.14 1di0C1 GLU 123 HA 0.05 0.08 0.41 -0.75 4.29 4.08 1di0C1 GLU 123 HB2 0.25 -0.02 0.09 -0.04 2.09 2.36 1di0C1 GLU 123 HB3 0.16 0.04 -0.02 -0.04 1.99 2.13 1di0C1 GLU 123 HG2 0.06 -0.04 0.02 -0.04 2.34 2.34 1di0C1 GLU 123 HG3 0.10 0.05 0.03 -0.04 2.34 2.48 1di0C1 HIS 124 H 0.48 0.49 0.06 -0.55 8.41 8.88 1di0C1 HIS 124 HA 0.11 0.12 0.59 -0.75 4.63 4.70 1di0C1 HIS 124 HB2 0.32 -0.05 -0.13 -0.04 3.26 3.37 1di0C1 HIS 124 HB3 0.56 -0.09 -0.09 -0.04 3.20 3.54 1di0C1 HIS 124 HD2 0.41 -0.12 0.01 -0.04 6.97 7.23 1di0C1 HIS 124 HE1 0.07 0.03 0.04 -0.04 7.75 7.84 1di0C1 HIS 125 H 0.42 0.38 -0.22 -0.55 8.41 8.44 1di0C1 HIS 125 HA 0.36 0.01 0.31 -0.75 4.63 4.56 1di0C1 HIS 125 HB2 0.14 -0.10 -0.18 -0.04 3.26 3.08 1di0C1 HIS 125 HB3 0.06 0.12 -0.13 -0.04 3.20 3.21 1di0C1 HIS 125 HD2 -0.08 0.08 -0.07 -0.04 6.97 6.85 1di0C1 HIS 125 HE1 0.08 -0.01 -0.01 -0.04 7.75 7.77 1di0C1 ASP 126 H 0.17 0.38 -0.56 -0.55 8.40 7.84 1di0C1 ASP 126 HA 0.05 0.08 0.53 -0.75 4.63 4.53 1di0C1 ASP 126 HB2 0.08 0.18 0.05 -0.04 2.71 2.98 1di0C1 ASP 126 HB3 0.06 -0.01 0.05 -0.04 2.70 2.76 1di0C1 PHE 127 H 0.17 0.16 -0.33 -0.55 8.34 7.79 1di0C1 PHE 127 HA -0.07 0.09 0.54 -0.75 4.62 4.43 1di0C1 PHE 127 HB2 -0.21 0.12 0.23 -0.04 3.15 3.25 1di0C1 PHE 127 HB3 -0.46 0.02 0.31 -0.04 3.06 2.88 1di0C1 PHE 127 HD2 -0.45 -0.02 0.06 -0.04 7.28 6.83 1di0C1 PHE 127 HE2 -0.10 0.00 -0.01 -0.04 7.38 7.23 1di0C1 PHE 127 HZ -0.14 0.03 -0.02 -0.04 7.32 7.14 1di0C1 PHE 128 H -0.27 0.53 0.04 -0.55 8.34 8.09 1di0C1 PHE 128 HA -0.17 0.01 0.42 -0.75 4.62 4.13 1di0C1 PHE 128 HB2 -0.21 0.05 0.03 -0.04 3.15 2.97 1di0C1 PHE 128 HB3 -0.42 -0.02 -0.03 -0.04 3.06 2.55 1di0C1 PHE 128 HD2 0.15 -0.01 -0.10 -0.04 7.28 7.28 1di0C1 PHE 128 HE2 0.78 -0.05 -0.04 -0.04 7.38 8.03 1di0C1 PHE 128 HZ 0.54 -0.04 0.01 -0.04 7.32 7.78 1di0C1 HIS 129 H 0.18 0.46 -0.28 -0.55 8.41 8.23 1di0C1 HIS 129 HA -0.08 0.03 0.52 -0.75 4.63 4.35 1di0C1 HIS 129 HB2 -0.01 0.07 0.16 -0.04 3.26 3.44 1di0C1 HIS 129 HB3 -0.01 0.01 -0.02 -0.04 3.20 3.14 1di0C1 HIS 129 HD2 -0.45 0.15 0.10 -0.04 6.97 6.73 1di0C1 HIS 129 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.67 1di0C1 ALA 130 H 0.12 0.46 -0.25 -0.55 8.40 8.19 1di0C1 ALA 130 HA 0.09 0.02 0.44 -0.75 4.34 4.13 1di0C1 ALA 130 HB3 0.10 0.04 0.19 -0.04 1.41 1.70 1di0C1 HIS 131 H 0.03 0.65 0.03 -0.55 8.41 8.58 1di0C1 HIS 131 HA -0.03 0.00 0.35 -0.75 4.63 4.19 1di0C1 HIS 131 HB2 -0.44 0.05 0.08 -0.04 3.26 2.91 1di0C1 HIS 131 HB3 -0.05 -0.00 0.10 -0.04 3.20 3.19 1di0C1 HIS 131 HD2 -0.02 0.02 0.03 -0.04 6.97 6.95 1di0C1 HIS 131 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.61 1di0C1 PHE 132 H 0.30 0.66 -0.15 -0.55 8.34 8.60 1di0C1 PHE 132 HA -0.16 -0.03 0.43 -0.75 4.62 4.11 1di0C1 PHE 132 HB2 -0.13 0.20 0.15 -0.04 3.15 3.33 1di0C1 PHE 132 HB3 -0.09 -0.03 -0.06 -0.04 3.06 2.83 1di0C1 PHE 132 HD2 -0.03 0.04 0.01 -0.04 7.28 7.26 1di0C1 PHE 132 HE2 0.13 -0.03 -0.07 -0.04 7.38 7.37 1di0C1 PHE 132 HZ 0.19 0.07 -0.02 -0.04 7.32 7.52 1di0C1 LYS 133 H 0.09 0.54 -0.23 -0.55 8.42 8.26 1di0C1 LYS 133 HA 0.05 0.06 0.33 -0.75 4.32 4.00 1di0C1 LYS 133 HB2 0.07 0.05 0.17 -0.04 1.87 2.11 1di0C1 LYS 133 HB3 0.05 0.14 0.17 -0.04 1.79 2.12 1di0C1 LYS 133 HG2 0.03 -0.02 -0.08 -0.04 1.46 1.35 1di0C1 LYS 133 HG3 0.03 -0.02 0.09 -0.04 1.46 1.52 1di0C1 LYS 133 HD2 0.04 -0.01 0.01 -0.04 1.69 1.70 1di0C1 LYS 133 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1di0C1 LYS 133 HE2 0.05 -0.01 0.04 -0.04 2.99 3.03 1di0C1 LYS 133 HE3 0.07 0.08 0.03 -0.04 2.99 3.13 1di0C1 VAL 134 H -0.02 0.45 -0.18 -0.55 8.24 7.94 1di0C1 VAL 134 HA -0.00 0.05 0.51 -0.75 4.13 3.93 1di0C1 VAL 134 HB -0.05 0.14 0.20 -0.04 2.12 2.37 1di0C1 VAL 134 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.78 1di0C1 VAL 134 HG23 0.04 0.01 0.01 -0.04 0.95 0.98 1di0C1 LYS 135 H -0.24 0.61 0.05 -0.55 8.42 8.29 1di0C1 LYS 135 HA -0.13 -0.01 0.38 -0.75 4.32 3.80 1di0C1 LYS 135 HB2 -0.47 0.08 0.17 -0.04 1.87 1.61 1di0C1 LYS 135 HB3 -0.31 -0.02 0.04 -0.04 1.79 1.46 1di0C1 LYS 135 HG2 -0.78 0.07 0.03 -0.04 1.46 0.73 1di0C1 LYS 135 HG3 -0.47 -0.05 -0.01 -0.04 1.46 0.89 1di0C1 LYS 135 HD2 -0.13 -0.01 0.07 -0.04 1.69 1.58 1di0C1 LYS 135 HD3 -0.14 -0.01 -0.02 -0.04 1.68 1.47 1di0C1 LYS 135 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.82 1di0C1 LYS 135 HE3 -0.05 0.03 0.00 -0.04 2.99 2.93 1di0C1 GLY 136 H -0.04 0.51 -0.41 -0.55 8.43 7.94 1di0C1 GLY 136 HA2 0.13 -0.01 0.43 -0.51 4.01 4.05 1di0C1 GLY 136 HA3 0.10 0.12 0.34 -0.51 4.01 4.07 1di0C1 VAL 137 H -0.01 0.49 -0.15 -0.55 8.24 8.02 1di0C1 VAL 137 HA -0.14 0.05 0.48 -0.75 4.13 3.77 1di0C1 VAL 137 HB -0.03 0.11 0.21 -0.04 2.12 2.36 1di0C1 VAL 137 HG13 -0.14 -0.02 -0.05 -0.04 0.97 0.72 1di0C1 VAL 137 HG23 -0.03 0.07 0.10 -0.04 0.95 1.05 1di0C1 GLU 138 H -0.03 0.53 -0.01 -0.55 8.60 8.55 1di0C1 GLU 138 HA 0.06 0.02 0.39 -0.75 4.29 4.01 1di0C1 GLU 138 HB2 -0.01 0.11 0.13 -0.04 2.09 2.28 1di0C1 GLU 138 HB3 0.03 -0.02 -0.03 -0.04 1.99 1.92 1di0C1 GLU 138 HG2 0.06 -0.01 0.02 -0.04 2.34 2.36 1di0C1 GLU 138 HG3 0.01 0.11 -0.03 -0.04 2.34 2.39 1di0C1 ALA 139 H 0.04 0.60 -0.23 -0.55 8.40 8.27 1di0C1 ALA 139 HA 0.09 -0.03 0.39 -0.75 4.34 4.04 1di0C1 ALA 139 HB3 0.16 0.05 0.06 -0.04 1.41 1.63 1di0C1 ALA 140 H 0.07 0.39 -0.29 -0.55 8.40 8.03 1di0C1 ALA 140 HA -0.01 0.02 0.47 -0.75 4.34 4.06 1di0C1 ALA 140 HB3 -0.47 0.04 0.11 -0.04 1.41 1.05 1di0C1 HIS 141 H -0.31 0.53 -0.03 -0.55 8.41 8.06 1di0C1 HIS 141 HA 0.01 0.03 0.47 -0.75 4.63 4.39 1di0C1 HIS 141 HB2 0.03 0.10 0.17 -0.04 3.26 3.52 1di0C1 HIS 141 HB3 0.02 -0.05 0.02 -0.04 3.20 3.15 1di0C1 HIS 141 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.89 1di0C1 HIS 141 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.61 1di0C1 ALA 142 H 0.12 0.59 -0.22 -0.55 8.40 8.34 1di0C1 ALA 142 HA 0.08 -0.02 0.39 -0.75 4.34 4.04 1di0C1 ALA 142 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 1di0C1 ALA 143 H 0.16 0.70 -0.03 -0.55 8.40 8.68 1di0C1 ALA 143 HA 0.12 -0.03 0.29 -0.75 4.34 3.97 1di0C1 ALA 143 HB3 0.26 0.02 0.02 -0.04 1.41 1.67 1di0C1 LEU 144 H 0.13 0.56 -0.25 -0.55 8.37 8.26 1di0C1 LEU 144 HA 0.24 0.03 0.30 -0.75 4.35 4.17 1di0C1 LEU 144 HB2 0.11 0.12 0.15 -0.04 1.64 1.98 1di0C1 LEU 144 HB3 0.11 -0.04 -0.06 -0.04 1.64 1.61 1di0C1 LEU 144 HG 0.06 0.02 -0.02 -0.04 1.64 1.65 1di0C1 LEU 144 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1di0C1 LEU 144 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 1di0C1 GLN 145 H 0.10 0.59 -0.09 -0.55 8.47 8.52 1di0C1 GLN 145 HA 0.05 0.00 0.41 -0.75 4.36 4.07 1di0C1 GLN 145 HB2 0.07 0.15 0.17 -0.04 2.15 2.49 1di0C1 GLN 145 HB3 0.05 0.04 0.17 -0.04 2.02 2.24 1di0C1 GLN 145 HG2 0.03 -0.04 0.01 -0.04 2.40 2.36 1di0C1 GLN 145 HG3 0.03 -0.02 0.05 -0.04 2.39 2.40 1di0C1 GLN 145 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1di0C1 GLN 145 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.62 1di0C1 ILE 146 H 0.06 0.64 -0.07 -0.55 8.25 8.33 1di0C1 ILE 146 HA 0.01 -0.02 0.38 -0.75 4.18 3.81 1di0C1 ILE 146 HB 0.03 -0.01 0.05 -0.04 1.89 1.92 1di0C1 ILE 146 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.39 1di0C1 ILE 146 HG13 -0.00 0.05 -0.04 -0.04 1.21 1.18 1di0C1 ILE 146 HG23 0.03 0.03 -0.02 -0.04 0.93 0.93 1di0C1 ILE 146 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1di0C1 VAL 147 H 0.03 0.64 -0.11 -0.55 8.24 8.25 1di0C1 VAL 147 HA -0.10 0.05 0.32 -0.75 4.13 3.65 1di0C1 VAL 147 HB -0.08 0.08 0.12 -0.04 2.12 2.20 1di0C1 VAL 147 HG13 -0.86 -0.01 -0.09 -0.04 0.97 -0.03 1di0C1 VAL 147 HG23 -0.12 0.02 -0.02 -0.04 0.95 0.79 1di0C1 SER 148 H 0.01 0.44 -0.31 -0.55 8.46 8.05 1di0C1 SER 148 HA -0.01 0.05 0.41 -0.75 4.49 4.18 1di0C1 SER 148 HB2 0.06 -0.01 0.09 -0.04 3.95 4.05 1di0C1 SER 148 HB3 0.04 0.15 0.20 -0.04 3.93 4.27 1di0C1 GLU 149 H 0.00 0.60 -0.04 -0.55 8.60 8.61 1di0C1 GLU 149 HA 0.00 -0.01 0.54 -0.75 4.29 4.07 1di0C1 GLU 149 HB2 0.01 0.18 0.18 -0.04 2.09 2.42 1di0C1 GLU 149 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 1di0C1 GLU 149 HG2 0.00 -0.05 0.01 -0.04 2.34 2.27 1di0C1 GLU 149 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.29 1di0C1 ARG 150 H -0.03 0.58 -0.22 -0.55 8.46 8.23 1di0C1 ARG 150 HA -0.02 -0.00 0.47 -0.75 4.34 4.03 1di0C1 ARG 150 HB2 -0.05 0.11 0.02 -0.04 1.90 1.94 1di0C1 ARG 150 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.70 1di0C1 ARG 150 HG2 -0.02 -0.12 0.01 -0.04 1.67 1.50 1di0C1 ARG 150 HG3 -0.03 0.36 0.06 -0.04 1.67 2.03 1di0C1 ARG 150 HD2 -0.02 -0.08 -0.03 -0.04 3.22 3.05 1di0C1 ARG 150 HD3 -0.04 0.07 0.01 -0.04 3.22 3.22 1di0C1 SER 151 H -0.04 0.41 -0.18 -0.55 8.46 8.10 1di0C1 SER 151 HA -0.03 0.05 0.53 -0.75 4.49 4.28 1di0C1 SER 151 HB2 -0.03 -0.06 0.13 -0.04 3.95 3.94 1di0C1 SER 151 HB3 -0.07 0.10 0.15 -0.04 3.93 4.06 1di0C1 ARG 152 H -0.01 0.24 -0.44 -0.55 8.46 7.70 1di0C1 ARG 152 HA -0.00 0.07 0.64 -0.75 4.34 4.30 1di0C1 ARG 152 HB2 -0.00 0.15 0.26 -0.04 1.90 2.26 1di0C1 ARG 152 HB3 -0.00 0.00 0.06 -0.04 1.80 1.81 1di0C1 ARG 152 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 1di0C1 ARG 152 HG3 0.00 0.10 0.06 -0.04 1.67 1.79 1di0C1 ARG 152 HD2 0.00 -0.06 0.02 -0.04 3.22 3.14 1di0C1 ARG 152 HD3 0.00 -0.01 0.04 -0.04 3.22 3.22 1di0C1 ILE 153 H -0.01 0.32 0.06 -0.55 8.25 8.07 1di0C1 ILE 153 HA -0.00 -0.03 0.24 -0.75 4.18 3.63 1di0C1 ILE 153 HB -0.01 -0.08 0.19 -0.04 1.89 1.95 1di0C1 ILE 153 HG12 -0.01 0.14 0.13 -0.04 1.49 1.71 1di0C1 ILE 153 HG13 -0.01 0.13 -0.31 -0.04 1.21 0.97 1di0C1 ILE 153 HG23 -0.00 0.00 0.11 -0.04 0.93 0.99 1di0C1 ILE 153 HD13 -0.01 -0.04 -0.00 -0.04 0.88 0.78 1di0C1 ALA 154 H -0.01 0.18 -1.41 -0.55 8.40 6.61 1di0C1 ALA 154 HA -0.01 0.14 0.70 -0.75 4.34 4.42 1di0C1 ALA 154 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44