============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 21 1.000 60.272 -70.098 113.761 -99.200 -91.000 TYR 38 0.840 45.497 -58.156 124.702 -99.200 -91.000 PHE 43 1.000 40.924 -64.103 118.804 -99.200 -91.000 HIS 49 0.900 41.900 -53.879 111.908 -99.200 -91.000 PHE 60 1.000 46.598 -65.126 118.278 -99.200 -91.000 PHE 94 1.000 61.617 -61.332 115.798 -99.200 -91.000 PHE 107 1.000 41.551 -67.695 94.333 -99.200 -91.000 PHE 115 1.000 25.316 -72.273 85.895 -99.200 -91.000 TYR 129 0.840 18.794 -73.566 95.737 -99.200 -91.000 PHE 134 1.000 24.748 -68.063 101.022 -99.200 -91.000 TYR 139 0.840 31.033 -79.128 93.481 -99.200 -91.000 PHE 151 1.000 26.320 -66.748 95.472 -99.200 -91.000 TRP 168 1.040 41.973 -70.562 87.967 -99.200 -91.000 TRP6 168 1.020 40.271 -70.025 86.412 -99.200 -91.000 TYR 181 0.840 23.932 -84.840 78.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d3uA1 MET 1 HA 0.02 -0.05 0.14 -0.75 4.52 3.87 1d3uA1 MET 1 HB2 0.03 -0.00 0.00 -0.04 2.15 2.14 1d3uA1 MET 1 HB3 0.02 -0.01 -0.08 -0.04 2.03 1.92 1d3uA1 MET 1 HG2 0.02 -0.02 0.02 -0.04 2.63 2.61 1d3uA1 MET 1 HG3 0.02 -0.00 0.01 -0.04 2.56 2.55 1d3uA1 MET 1 HE3 0.01 -0.01 0.00 -0.04 2.10 2.07 1d3uA1 VAL 2 H 0.03 0.18 0.02 -0.55 8.24 7.92 1d3uA1 VAL 2 HA 0.03 0.01 0.45 -0.75 4.13 3.86 1d3uA1 VAL 2 HB 0.04 0.05 0.04 -0.04 2.12 2.21 1d3uA1 VAL 2 HG13 0.04 -0.01 -0.00 -0.04 0.97 0.96 1d3uA1 VAL 2 HG23 0.05 0.01 -0.24 -0.04 0.95 0.72 1d3uA1 ASP 3 H 0.02 0.14 0.23 -0.55 8.40 8.24 1d3uA1 ASP 3 HA 0.02 0.01 0.44 -0.75 4.63 4.34 1d3uA1 ASP 3 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 1d3uA1 ASP 3 HB3 0.01 0.03 0.21 -0.04 2.70 2.90 1d3uA1 MET 4 H 0.03 0.16 0.23 -0.55 8.47 8.35 1d3uA1 MET 4 HA 0.07 0.21 0.83 -0.75 4.52 4.87 1d3uA1 MET 4 HB2 0.06 -0.01 0.08 -0.04 2.15 2.23 1d3uA1 MET 4 HB3 0.12 -0.04 0.16 -0.04 2.03 2.23 1d3uA1 MET 4 HG2 0.07 -0.01 -0.20 -0.04 2.63 2.45 1d3uA1 MET 4 HG3 0.05 0.52 -0.00 -0.04 2.56 3.08 1d3uA1 MET 4 HE3 0.03 0.00 -0.01 -0.04 2.10 2.09 1d3uA1 SER 5 H 0.03 0.08 -0.12 -0.55 8.46 7.90 1d3uA1 SER 5 HA 0.02 0.08 0.28 -0.75 4.49 4.12 1d3uA1 SER 5 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 1d3uA1 SER 5 HB3 0.01 -0.05 0.11 -0.04 3.93 3.96 1d3uA1 LYS 6 H 0.05 0.04 -0.53 -0.55 8.42 7.43 1d3uA1 LYS 6 HA 0.05 0.18 0.88 -0.75 4.32 4.68 1d3uA1 LYS 6 HB2 0.04 0.09 0.02 -0.04 1.87 1.98 1d3uA1 LYS 6 HB3 0.05 -0.03 0.03 -0.04 1.79 1.80 1d3uA1 LYS 6 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 1d3uA1 LYS 6 HG3 0.02 -0.11 -0.16 -0.04 1.46 1.18 1d3uA1 LYS 6 HD2 0.01 0.04 -0.00 -0.04 1.69 1.70 1d3uA1 LYS 6 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 1d3uA1 LYS 6 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1d3uA1 LYS 6 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1d3uA1 VAL 7 H 0.12 0.30 -0.08 -0.55 8.24 8.03 1d3uA1 VAL 7 HA 0.11 0.28 0.61 -0.75 4.13 4.38 1d3uA1 VAL 7 HB 0.31 0.02 0.13 -0.04 2.12 2.54 1d3uA1 VAL 7 HG13 0.08 -0.03 -0.13 -0.04 0.97 0.84 1d3uA1 VAL 7 HG23 0.11 -0.03 0.11 -0.04 0.95 1.11 1d3uA1 LYS 8 H 0.09 0.41 0.39 -0.55 8.42 8.76 1d3uA1 LYS 8 HA 0.51 0.12 0.72 -0.75 4.32 4.90 1d3uA1 LYS 8 HB2 0.16 -0.03 0.07 -0.04 1.87 2.03 1d3uA1 LYS 8 HB3 0.18 0.12 -0.07 -0.04 1.79 1.98 1d3uA1 LYS 8 HG2 0.09 0.19 0.07 -0.04 1.46 1.78 1d3uA1 LYS 8 HG3 0.08 -0.14 -0.04 -0.04 1.46 1.32 1d3uA1 LYS 8 HD2 0.08 -0.05 -0.05 -0.04 1.69 1.63 1d3uA1 LYS 8 HD3 0.08 0.09 -0.08 -0.04 1.68 1.73 1d3uA1 LYS 8 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.94 1d3uA1 LYS 8 HE3 0.05 0.07 -0.03 -0.04 2.99 3.04 1d3uA1 LEU 9 H 0.28 0.27 0.23 -0.55 8.37 8.60 1d3uA1 LEU 9 HA -0.04 0.27 1.02 -0.75 4.35 4.85 1d3uA1 LEU 9 HB2 -0.21 -0.05 -0.01 -0.04 1.64 1.33 1d3uA1 LEU 9 HB3 -0.15 -0.02 -0.03 -0.04 1.64 1.40 1d3uA1 LEU 9 HG -1.30 -0.00 -0.40 -0.04 1.64 -0.10 1d3uA1 LEU 9 HD13 -1.76 -0.01 -0.19 -0.04 0.93 -1.07 1d3uA1 LEU 9 HD23 -0.34 0.01 -0.20 -0.04 0.89 0.32 1d3uA1 ARG 10 H 0.13 0.72 0.40 -0.55 8.46 9.16 1d3uA1 ARG 10 HA 0.15 0.10 0.84 -0.75 4.34 4.68 1d3uA1 ARG 10 HB2 0.06 -0.04 0.10 -0.04 1.90 1.98 1d3uA1 ARG 10 HB3 0.05 0.11 0.03 -0.04 1.80 1.95 1d3uA1 ARG 10 HG2 0.07 0.02 0.02 -0.04 1.67 1.74 1d3uA1 ARG 10 HG3 0.08 -0.03 -0.29 -0.04 1.67 1.39 1d3uA1 ARG 10 HD2 0.03 0.02 -0.02 -0.04 3.22 3.22 1d3uA1 ARG 10 HD3 0.04 0.01 -0.05 -0.04 3.22 3.18 1d3uA1 ILE 11 H 0.09 0.12 0.18 -0.55 8.25 8.09 1d3uA1 ILE 11 HA -0.59 0.05 0.63 -0.75 4.18 3.52 1d3uA1 ILE 11 HB -0.12 -0.08 0.10 -0.04 1.89 1.75 1d3uA1 ILE 11 HG12 -0.15 0.01 -0.15 -0.04 1.49 1.16 1d3uA1 ILE 11 HG13 -0.21 0.06 -0.26 -0.04 1.21 0.77 1d3uA1 ILE 11 HG23 -0.00 0.03 0.13 -0.04 0.93 1.05 1d3uA1 ILE 11 HD13 -0.65 0.03 -0.01 -0.04 0.88 0.21 1d3uA1 GLU 12 H -0.32 0.54 0.52 -0.55 8.60 8.80 1d3uA1 GLU 12 HA -0.07 0.27 1.19 -0.75 4.29 4.92 1d3uA1 GLU 12 HB2 -0.07 0.03 -0.01 -0.04 2.09 2.00 1d3uA1 GLU 12 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.93 1d3uA1 GLU 12 HG2 -0.02 -0.02 -0.23 -0.04 2.34 2.03 1d3uA1 GLU 12 HG3 -0.01 -0.04 -0.09 -0.04 2.34 2.16 1d3uA1 ASN 13 H -0.21 0.15 0.34 -0.55 8.53 8.27 1d3uA1 ASN 13 HA -0.07 0.26 0.58 -0.75 4.76 4.78 1d3uA1 ASN 13 HB2 -0.05 0.19 -0.18 -0.04 2.88 2.80 1d3uA1 ASN 13 HB3 -0.07 -0.09 -0.03 -0.04 2.79 2.56 1d3uA1 ASN 13 HD21 -0.03 -0.01 -0.11 -0.04 7.03 6.84 1d3uA1 ASN 13 HD22 -0.03 0.01 -0.11 -0.04 7.74 7.56 1d3uA1 ILE 14 H -0.06 0.30 0.19 -0.55 8.25 8.14 1d3uA1 ILE 14 HA -0.07 0.23 1.04 -0.75 4.18 4.62 1d3uA1 ILE 14 HB -0.04 -0.11 -0.14 -0.04 1.89 1.56 1d3uA1 ILE 14 HG12 -0.10 0.02 -0.08 -0.04 1.49 1.28 1d3uA1 ILE 14 HG13 -0.12 0.05 -0.52 -0.04 1.21 0.58 1d3uA1 ILE 14 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.69 1d3uA1 ILE 14 HD13 -0.04 -0.04 -0.45 -0.04 0.88 0.31 1d3uA1 VAL 15 H -0.02 0.74 0.39 -0.55 8.24 8.79 1d3uA1 VAL 15 HA -0.02 0.37 1.24 -0.75 4.13 4.96 1d3uA1 VAL 15 HB -0.01 -0.06 0.15 -0.04 2.12 2.17 1d3uA1 VAL 15 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 1d3uA1 VAL 15 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.69 1d3uA1 ALA 16 H -0.00 0.69 0.44 -0.55 8.40 8.98 1d3uA1 ALA 16 HA 0.00 0.13 1.25 -0.75 4.34 4.97 1d3uA1 ALA 16 HB3 -0.01 -0.02 -0.11 -0.04 1.41 1.23 1d3uA1 SER 17 H -0.00 0.59 0.41 -0.55 8.46 8.91 1d3uA1 SER 17 HA 0.02 0.28 1.14 -0.75 4.49 5.17 1d3uA1 SER 17 HB2 -0.01 0.05 0.13 -0.04 3.95 4.08 1d3uA1 SER 17 HB3 0.00 -0.03 0.10 -0.04 3.93 3.97 1d3uA1 VAL 18 H -0.01 0.65 0.31 -0.55 8.24 8.65 1d3uA1 VAL 18 HA -0.05 0.38 1.16 -0.75 4.13 4.86 1d3uA1 VAL 18 HB -0.04 -0.07 -0.03 -0.04 2.12 1.94 1d3uA1 VAL 18 HG13 -0.07 0.01 -0.33 -0.04 0.97 0.53 1d3uA1 VAL 18 HG23 -0.02 -0.00 -0.33 -0.04 0.95 0.55 1d3uA1 ASP 19 H -0.17 0.64 0.28 -0.55 8.40 8.60 1d3uA1 ASP 19 HA -0.24 0.11 0.95 -0.75 4.63 4.70 1d3uA1 ASP 19 HB2 -0.32 0.02 0.06 -0.04 2.71 2.43 1d3uA1 ASP 19 HB3 -0.82 -0.00 0.21 -0.04 2.70 2.05 1d3uA1 LEU 20 H -0.15 0.65 0.20 -0.55 8.37 8.53 1d3uA1 LEU 20 HA -0.15 0.06 0.62 -0.75 4.35 4.12 1d3uA1 LEU 20 HB2 0.02 0.25 0.17 -0.04 1.64 2.04 1d3uA1 LEU 20 HB3 -0.08 0.00 -0.01 -0.04 1.64 1.51 1d3uA1 LEU 20 HG -0.09 -0.04 -0.10 -0.04 1.64 1.38 1d3uA1 LEU 20 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.75 1d3uA1 LEU 20 HD23 -0.29 -0.01 -0.04 -0.04 0.89 0.51 1d3uA1 PHE 21 H -0.20 0.01 -0.16 -0.55 8.34 7.43 1d3uA1 PHE 21 HA 0.06 -0.02 0.26 -0.75 4.62 4.17 1d3uA1 PHE 21 HB2 0.09 0.35 0.25 -0.04 3.15 3.80 1d3uA1 PHE 21 HB3 0.07 -0.09 0.17 -0.04 3.06 3.17 1d3uA1 PHE 21 HD2 0.01 0.07 -0.28 -0.04 7.28 7.04 1d3uA1 PHE 21 HE2 0.00 0.03 -0.05 -0.04 7.38 7.32 1d3uA1 PHE 21 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 1d3uA1 ALA 22 H 0.13 0.14 -0.01 -0.55 8.40 8.12 1d3uA1 ALA 22 HA 0.12 -0.03 0.46 -0.75 4.34 4.12 1d3uA1 ALA 22 HB3 0.22 0.07 -0.04 -0.04 1.41 1.62 1d3uA1 GLN 23 H 0.05 0.06 0.13 -0.55 8.47 8.16 1d3uA1 GLN 23 HA 0.04 0.13 0.40 -0.75 4.36 4.18 1d3uA1 GLN 23 HB2 0.02 -0.02 0.07 -0.04 2.15 2.18 1d3uA1 GLN 23 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 1d3uA1 GLN 23 HG2 0.03 -0.05 0.08 -0.04 2.40 2.42 1d3uA1 GLN 23 HG3 0.02 -0.00 0.04 -0.04 2.39 2.41 1d3uA1 GLN 23 HE21 0.02 -0.03 0.00 -0.04 6.97 6.91 1d3uA1 GLN 23 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 1d3uA1 LEU 24 H 0.03 0.55 0.37 -0.55 8.37 8.78 1d3uA1 LEU 24 HA 0.01 0.16 0.76 -0.75 4.35 4.53 1d3uA1 LEU 24 HB2 0.01 -0.09 -0.04 -0.04 1.64 1.48 1d3uA1 LEU 24 HB3 0.00 -0.04 -0.14 -0.04 1.64 1.42 1d3uA1 LEU 24 HG 0.06 0.12 -0.36 -0.04 1.64 1.43 1d3uA1 LEU 24 HD13 0.04 0.00 -0.13 -0.04 0.93 0.80 1d3uA1 LEU 24 HD23 0.09 0.12 -0.10 -0.04 0.89 0.95 1d3uA1 ASP 25 H -0.01 0.28 0.06 -0.55 8.40 8.18 1d3uA1 ASP 25 HA -0.00 0.14 0.81 -0.75 4.63 4.82 1d3uA1 ASP 25 HB2 -0.01 0.11 0.09 -0.04 2.71 2.85 1d3uA1 ASP 25 HB3 -0.02 0.02 0.22 -0.04 2.70 2.88 1d3uA1 LEU 26 H -0.04 0.26 0.09 -0.55 8.37 8.14 1d3uA1 LEU 26 HA -0.15 0.09 0.24 -0.75 4.35 3.78 1d3uA1 LEU 26 HB2 -0.19 0.01 0.09 -0.04 1.64 1.51 1d3uA1 LEU 26 HB3 -0.56 0.06 0.02 -0.04 1.64 1.11 1d3uA1 LEU 26 HG -0.03 0.03 0.09 -0.04 1.64 1.68 1d3uA1 LEU 26 HD13 0.02 -0.09 0.17 -0.04 0.93 0.99 1d3uA1 LEU 26 HD23 -0.11 -0.03 -0.41 -0.04 0.89 0.29 1d3uA1 GLU 27 H -0.04 0.07 -0.24 -0.55 8.60 7.84 1d3uA1 GLU 27 HA -0.05 0.12 0.41 -0.75 4.29 4.01 1d3uA1 GLU 27 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 1d3uA1 GLU 27 HB3 0.01 0.08 -0.04 -0.04 1.99 2.00 1d3uA1 GLU 27 HG2 0.06 0.05 0.01 -0.04 2.34 2.43 1d3uA1 GLU 27 HG3 0.12 0.01 -0.00 -0.04 2.34 2.43 1d3uA1 LYS 28 H -0.03 0.16 -0.19 -0.55 8.42 7.80 1d3uA1 LYS 28 HA -0.02 0.11 0.48 -0.75 4.32 4.13 1d3uA1 LYS 28 HB2 -0.02 -0.11 0.12 -0.04 1.87 1.82 1d3uA1 LYS 28 HB3 -0.02 0.07 0.03 -0.04 1.79 1.83 1d3uA1 LYS 28 HG2 -0.01 0.06 0.06 -0.04 1.46 1.53 1d3uA1 LYS 28 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1d3uA1 LYS 28 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.59 1d3uA1 LYS 28 HD3 -0.02 0.05 0.03 -0.04 1.68 1.70 1d3uA1 LYS 28 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1d3uA1 LYS 28 HE3 -0.01 0.00 0.04 -0.04 2.99 2.97 1d3uA1 VAL 29 H -0.07 0.20 -0.37 -0.55 8.24 7.46 1d3uA1 VAL 29 HA -0.03 0.11 0.45 -0.75 4.13 3.90 1d3uA1 VAL 29 HB -0.11 0.08 0.01 -0.04 2.12 2.05 1d3uA1 VAL 29 HG13 -0.06 -0.00 -0.21 -0.04 0.97 0.66 1d3uA1 VAL 29 HG23 -0.04 0.07 -0.15 -0.04 0.95 0.79 1d3uA1 LEU 30 H -0.10 0.36 -0.17 -0.55 8.37 7.93 1d3uA1 LEU 30 HA -0.07 -0.02 0.24 -0.75 4.35 3.74 1d3uA1 LEU 30 HB2 -0.04 0.17 0.06 -0.04 1.64 1.79 1d3uA1 LEU 30 HB3 -0.01 0.03 -0.04 -0.04 1.64 1.57 1d3uA1 LEU 30 HG -0.21 0.07 0.03 -0.04 1.64 1.49 1d3uA1 LEU 30 HD13 0.08 -0.02 0.00 -0.04 0.93 0.95 1d3uA1 LEU 30 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1d3uA1 ASP 31 H -0.03 0.10 -0.92 -0.55 8.40 7.01 1d3uA1 ASP 31 HA -0.01 0.12 0.49 -0.75 4.63 4.47 1d3uA1 ASP 31 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 1d3uA1 ASP 31 HB3 -0.00 -0.04 -0.03 -0.04 2.70 2.59 1d3uA1 LEU 32 H -0.02 0.23 0.03 -0.55 8.37 8.06 1d3uA1 LEU 32 HA -0.00 -0.01 0.28 -0.75 4.35 3.87 1d3uA1 LEU 32 HB2 -0.01 0.06 0.00 -0.04 1.64 1.65 1d3uA1 LEU 32 HB3 -0.00 -0.08 -0.01 -0.04 1.64 1.51 1d3uA1 LEU 32 HG -0.01 0.01 0.09 -0.04 1.64 1.69 1d3uA1 LEU 32 HD13 0.01 -0.03 -0.19 -0.04 0.93 0.68 1d3uA1 LEU 32 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1d3uA1 CYS 33 H -0.02 0.23 -0.96 -0.55 8.50 7.20 1d3uA1 CYS 33 HA -0.00 0.14 0.87 -0.75 4.58 4.83 1d3uA1 CYS 33 HB2 -0.02 -0.09 -0.24 -0.04 2.97 2.59 1d3uA1 CYS 33 HB3 -0.02 0.02 -0.13 -0.04 2.97 2.81 1d3uA1 PRO 34 HA 0.01 0.10 0.42 -0.51 4.44 4.45 1d3uA1 PRO 34 HB2 0.01 -0.24 0.23 -0.04 2.28 2.24 1d3uA1 PRO 34 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 1d3uA1 PRO 34 HG2 0.01 -0.04 0.10 -0.04 2.03 2.06 1d3uA1 PRO 34 HG3 0.00 0.08 0.05 -0.04 2.03 2.13 1d3uA1 PRO 34 HD2 0.01 0.01 0.16 -0.04 3.68 3.82 1d3uA1 PRO 34 HD3 0.00 0.36 0.10 -0.04 3.65 4.06 1d3uA1 ASN 35 H 0.02 0.09 0.04 -0.55 8.53 8.13 1d3uA1 ASN 35 HA 0.01 0.03 0.46 -0.75 4.76 4.51 1d3uA1 ASN 35 HB2 0.05 -0.04 0.16 -0.04 2.88 3.01 1d3uA1 ASN 35 HB3 -0.00 -0.01 0.12 -0.04 2.79 2.86 1d3uA1 ASN 35 HD21 0.02 -0.05 0.08 -0.04 7.03 7.04 1d3uA1 ASN 35 HD22 0.00 -0.03 0.06 -0.04 7.74 7.74 1d3uA1 SER 36 H 0.03 0.29 0.41 -0.55 8.46 8.64 1d3uA1 SER 36 HA 0.07 0.25 0.94 -0.75 4.49 5.00 1d3uA1 SER 36 HB2 0.01 0.08 -0.37 -0.04 3.95 3.63 1d3uA1 SER 36 HB3 0.02 0.10 0.05 -0.04 3.93 4.05 1d3uA1 LYS 37 H 0.07 0.48 0.30 -0.55 8.42 8.72 1d3uA1 LYS 37 HA 0.08 0.13 0.85 -0.75 4.32 4.63 1d3uA1 LYS 37 HB2 0.07 0.04 -0.12 -0.04 1.87 1.82 1d3uA1 LYS 37 HB3 0.09 -0.05 0.13 -0.04 1.79 1.93 1d3uA1 LYS 37 HG2 0.07 -0.04 -0.14 -0.04 1.46 1.31 1d3uA1 LYS 37 HG3 0.05 0.04 0.08 -0.04 1.46 1.58 1d3uA1 LYS 37 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1d3uA1 LYS 37 HD3 0.04 0.02 -0.03 -0.04 1.68 1.66 1d3uA1 LYS 37 HE2 0.06 -0.00 -0.03 -0.04 2.99 2.98 1d3uA1 LYS 37 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.90 1d3uA1 TYR 38 H 0.15 0.29 0.17 -0.55 8.29 8.35 1d3uA1 TYR 38 HA 0.04 0.19 0.84 -0.75 4.56 4.87 1d3uA1 TYR 38 HB2 0.01 0.02 -0.18 -0.04 3.06 2.87 1d3uA1 TYR 38 HB3 0.01 0.01 0.05 -0.04 2.98 3.01 1d3uA1 TYR 38 HD2 0.01 0.13 -0.08 -0.04 7.15 7.17 1d3uA1 TYR 38 HE2 -0.01 0.02 -0.23 -0.04 6.85 6.60 1d3uA1 ASN 39 H -0.19 0.33 -0.02 -0.55 8.53 8.10 1d3uA1 ASN 39 HA -0.20 0.15 0.60 -0.75 4.76 4.55 1d3uA1 ASN 39 HB2 -0.01 -0.00 0.13 -0.04 2.88 2.96 1d3uA1 ASN 39 HB3 -0.05 -0.13 0.19 -0.04 2.79 2.76 1d3uA1 ASN 39 HD21 0.02 0.04 -0.07 -0.04 7.03 6.99 1d3uA1 ASN 39 HD22 0.03 -0.04 -0.18 -0.04 7.74 7.51 1d3uA1 PRO 40 HA -0.20 0.13 0.11 -0.51 4.44 3.96 1d3uA1 PRO 40 HB2 -0.15 0.02 -0.05 -0.04 2.28 2.06 1d3uA1 PRO 40 HB3 -0.12 0.04 0.04 -0.04 2.02 1.94 1d3uA1 PRO 40 HG2 -0.29 0.04 0.02 -0.04 2.03 1.75 1d3uA1 PRO 40 HG3 -1.03 0.06 0.02 -0.04 2.03 1.04 1d3uA1 PRO 40 HD2 -0.36 0.11 0.08 -0.04 3.68 3.46 1d3uA1 PRO 40 HD3 -1.24 0.12 -0.06 -0.04 3.65 2.43 1d3uA1 GLU 41 H -0.12 -0.03 -0.68 -0.55 8.60 7.22 1d3uA1 GLU 41 HA -0.04 0.04 0.31 -0.75 4.29 3.86 1d3uA1 GLU 41 HB2 -0.05 -0.05 0.03 -0.04 2.09 1.98 1d3uA1 GLU 41 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.92 1d3uA1 GLU 41 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 1d3uA1 GLU 41 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.28 1d3uA1 GLU 42 H -0.01 0.20 -0.03 -0.55 8.60 8.21 1d3uA1 GLU 42 HA 0.04 0.11 0.66 -0.75 4.29 4.35 1d3uA1 GLU 42 HB2 0.06 -0.01 0.03 -0.04 2.09 2.13 1d3uA1 GLU 42 HB3 0.03 -0.05 0.07 -0.04 1.99 1.99 1d3uA1 GLU 42 HG2 0.03 0.22 0.26 -0.04 2.34 2.81 1d3uA1 GLU 42 HG3 0.12 0.01 0.03 -0.04 2.34 2.47 1d3uA1 PHE 43 H 0.13 0.29 0.05 -0.55 8.34 8.26 1d3uA1 PHE 43 HA 0.05 0.26 0.91 -0.75 4.62 5.09 1d3uA1 PHE 43 HB2 0.04 -0.01 -0.13 -0.04 3.15 3.02 1d3uA1 PHE 43 HB3 0.06 0.00 0.06 -0.04 3.06 3.14 1d3uA1 PHE 43 HD2 0.07 0.10 -0.05 -0.04 7.28 7.37 1d3uA1 PHE 43 HE2 0.15 -0.01 -0.08 -0.04 7.38 7.40 1d3uA1 PHE 43 HZ 0.24 -0.02 -0.08 -0.04 7.32 7.43 1d3uA1 PRO 44 HA -0.02 0.04 0.39 -0.51 4.44 4.33 1d3uA1 PRO 44 HB2 -0.03 -0.07 0.08 -0.04 2.28 2.21 1d3uA1 PRO 44 HB3 -0.09 0.08 0.12 -0.04 2.02 2.09 1d3uA1 PRO 44 HG2 -0.52 -0.02 -0.02 -0.04 2.03 1.43 1d3uA1 PRO 44 HG3 -0.28 0.04 0.05 -0.04 2.03 1.80 1d3uA1 PRO 44 HD2 -1.01 0.08 0.20 -0.04 3.68 2.90 1d3uA1 PRO 44 HD3 -0.18 0.27 0.13 -0.04 3.65 3.83 1d3uA1 GLY 45 H -0.19 0.10 -0.48 -0.55 8.43 7.32 1d3uA1 GLY 45 HA2 -0.04 0.18 1.06 -0.51 4.01 4.71 1d3uA1 GLY 45 HA3 -0.61 -0.04 0.15 -0.51 4.01 3.00 1d3uA1 ILE 46 H -0.28 0.71 0.35 -0.55 8.25 8.48 1d3uA1 ILE 46 HA 0.09 0.20 0.85 -0.75 4.18 4.57 1d3uA1 ILE 46 HB -0.19 -0.10 0.15 -0.04 1.89 1.70 1d3uA1 ILE 46 HG12 -0.76 0.02 -0.06 -0.04 1.49 0.66 1d3uA1 ILE 46 HG13 -0.46 -0.03 0.02 -0.04 1.21 0.70 1d3uA1 ILE 46 HG23 -0.09 0.02 -0.24 -0.04 0.93 0.59 1d3uA1 ILE 46 HD13 -0.30 -0.02 -0.05 -0.04 0.88 0.47 1d3uA1 ILE 47 H 0.09 0.65 0.37 -0.55 8.25 8.80 1d3uA1 ILE 47 HA -0.04 0.14 0.79 -0.75 4.18 4.32 1d3uA1 ILE 47 HB 0.09 -0.05 0.27 -0.04 1.89 2.16 1d3uA1 ILE 47 HG12 0.15 0.12 0.09 -0.04 1.49 1.81 1d3uA1 ILE 47 HG13 0.06 -0.04 0.00 -0.04 1.21 1.19 1d3uA1 ILE 47 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1d3uA1 ILE 47 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.71 1d3uA1 CYS 48 H -0.11 0.83 0.42 -0.55 8.50 9.09 1d3uA1 CYS 48 HA 0.04 0.33 1.08 -0.75 4.58 5.28 1d3uA1 CYS 48 HB2 -0.04 -0.01 -0.17 -0.04 2.97 2.70 1d3uA1 CYS 48 HB3 -0.07 -0.04 0.04 -0.04 2.97 2.86 1d3uA1 HIS 49 H 0.14 0.55 0.19 -0.55 8.41 8.75 1d3uA1 HIS 49 HA -0.01 0.17 1.22 -0.75 4.63 5.26 1d3uA1 HIS 49 HB2 -0.01 -0.01 0.17 -0.04 3.26 3.36 1d3uA1 HIS 49 HB3 -0.01 0.08 -0.02 -0.04 3.20 3.20 1d3uA1 HIS 49 HD2 -0.01 0.03 -0.11 -0.04 6.97 6.83 1d3uA1 HIS 49 HE1 -0.01 -0.02 -0.16 -0.04 7.75 7.51 1d3uA1 LEU 50 H -0.01 0.37 0.23 -0.55 8.37 8.42 1d3uA1 LEU 50 HA 0.02 -0.01 0.47 -0.75 4.35 4.07 1d3uA1 LEU 50 HB2 -0.00 0.08 0.14 -0.04 1.64 1.82 1d3uA1 LEU 50 HB3 0.00 -0.12 0.06 -0.04 1.64 1.54 1d3uA1 LEU 50 HG -0.02 0.01 -0.03 -0.04 1.64 1.55 1d3uA1 LEU 50 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1d3uA1 LEU 50 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 1d3uA1 ASP 51 H 0.02 -0.01 0.19 -0.55 8.40 8.05 1d3uA1 ASP 51 HA 0.02 0.22 0.75 -0.75 4.63 4.87 1d3uA1 ASP 51 HB2 0.01 -0.06 0.17 -0.04 2.71 2.79 1d3uA1 ASP 51 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.62 1d3uA1 ASP 52 H 0.01 -0.01 0.05 -0.55 8.40 7.90 1d3uA1 ASP 52 HA 0.00 0.05 0.34 -0.75 4.63 4.27 1d3uA1 ASP 52 HB2 0.00 -0.02 0.12 -0.04 2.71 2.78 1d3uA1 ASP 52 HB3 0.00 0.01 0.19 -0.04 2.70 2.86 1d3uA1 PRO 53 HA -0.00 0.02 0.45 -0.51 4.44 4.40 1d3uA1 PRO 53 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1d3uA1 PRO 53 HB3 -0.00 -0.06 0.08 -0.04 2.02 2.00 1d3uA1 PRO 53 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 1d3uA1 PRO 53 HG3 -0.00 0.00 0.03 -0.04 2.03 2.02 1d3uA1 PRO 53 HD2 -0.00 0.06 0.07 -0.04 3.68 3.76 1d3uA1 PRO 53 HD3 0.00 0.07 0.13 -0.04 3.65 3.80 1d3uA1 LYS 54 H 0.00 0.06 0.12 -0.55 8.42 8.05 1d3uA1 LYS 54 HA 0.02 0.30 0.42 -0.75 4.32 4.31 1d3uA1 LYS 54 HB2 0.01 -0.02 0.17 -0.04 1.87 1.99 1d3uA1 LYS 54 HB3 0.01 0.08 0.15 -0.04 1.79 2.00 1d3uA1 LYS 54 HG2 0.00 -0.01 0.11 -0.04 1.46 1.52 1d3uA1 LYS 54 HG3 0.00 -0.09 0.17 -0.04 1.46 1.50 1d3uA1 LYS 54 HD2 -0.00 0.04 0.10 -0.04 1.69 1.78 1d3uA1 LYS 54 HD3 -0.00 0.04 0.10 -0.04 1.68 1.77 1d3uA1 LYS 54 HE2 -0.01 0.09 0.03 -0.04 2.99 3.06 1d3uA1 LYS 54 HE3 -0.01 0.00 0.04 -0.04 2.99 2.99 1d3uA1 VAL 55 H 0.00 0.61 -0.08 -0.55 8.24 8.22 1d3uA1 VAL 55 HA -0.02 0.17 0.91 -0.75 4.13 4.44 1d3uA1 VAL 55 HB -0.03 0.08 -0.03 -0.04 2.12 2.10 1d3uA1 VAL 55 HG13 -0.02 -0.06 -0.42 -0.04 0.97 0.43 1d3uA1 VAL 55 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.76 1d3uA1 ALA 56 H -0.07 0.56 0.37 -0.55 8.40 8.72 1d3uA1 ALA 56 HA -0.31 0.23 1.06 -0.75 4.34 4.56 1d3uA1 ALA 56 HB3 -0.26 -0.02 0.05 -0.04 1.41 1.14 1d3uA1 LEU 57 H -0.19 1.14 0.50 -0.55 8.37 9.28 1d3uA1 LEU 57 HA -0.07 0.26 1.17 -0.75 4.35 4.95 1d3uA1 LEU 57 HB2 -0.08 -0.01 0.07 -0.04 1.64 1.57 1d3uA1 LEU 57 HB3 -0.07 -0.01 -0.04 -0.04 1.64 1.47 1d3uA1 LEU 57 HG -0.06 -0.02 -0.28 -0.04 1.64 1.24 1d3uA1 LEU 57 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.72 1d3uA1 LEU 57 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 1d3uA1 LEU 58 H -0.05 0.50 0.36 -0.55 8.37 8.63 1d3uA1 LEU 58 HA -0.16 0.41 1.02 -0.75 4.35 4.87 1d3uA1 LEU 58 HB2 0.10 -0.12 0.20 -0.04 1.64 1.77 1d3uA1 LEU 58 HB3 -0.07 -0.01 -0.03 -0.04 1.64 1.48 1d3uA1 LEU 58 HG 0.01 -0.00 -0.17 -0.04 1.64 1.44 1d3uA1 LEU 58 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.95 1d3uA1 LEU 58 HD23 -0.05 0.07 -0.30 -0.04 0.89 0.56 1d3uA1 ILE 59 H -0.31 0.62 0.27 -0.55 8.25 8.29 1d3uA1 ILE 59 HA -0.22 0.27 1.16 -0.75 4.18 4.64 1d3uA1 ILE 59 HB -0.18 -0.06 0.06 -0.04 1.89 1.67 1d3uA1 ILE 59 HG12 -0.07 0.04 -0.15 -0.04 1.49 1.27 1d3uA1 ILE 59 HG13 -0.10 -0.00 -0.26 -0.04 1.21 0.81 1d3uA1 ILE 59 HG23 -0.07 0.01 -0.21 -0.04 0.93 0.62 1d3uA1 ILE 59 HD13 -0.11 0.03 -0.18 -0.04 0.88 0.59 1d3uA1 PHE 60 H 0.02 0.57 0.27 -0.55 8.34 8.65 1d3uA1 PHE 60 HA -0.02 0.21 1.05 -0.75 4.62 5.10 1d3uA1 PHE 60 HB2 -0.03 0.02 0.11 -0.04 3.15 3.20 1d3uA1 PHE 60 HB3 -0.04 -0.06 0.08 -0.04 3.06 3.00 1d3uA1 PHE 60 HD2 -0.06 0.15 -0.25 -0.04 7.28 7.08 1d3uA1 PHE 60 HE2 -0.23 -0.02 -0.19 -0.04 7.38 6.90 1d3uA1 PHE 60 HZ 0.29 0.02 -0.14 -0.04 7.32 7.44 1d3uA1 SER 61 H 0.12 0.27 0.24 -0.55 8.46 8.54 1d3uA1 SER 61 HA 0.03 0.13 0.46 -0.75 4.49 4.36 1d3uA1 SER 61 HB2 0.03 0.12 0.26 -0.04 3.95 4.32 1d3uA1 SER 61 HB3 0.06 -0.01 0.27 -0.04 3.93 4.20 1d3uA1 SER 62 H 0.10 0.04 -0.33 -0.55 8.46 7.72 1d3uA1 SER 62 HA 0.03 0.09 0.40 -0.75 4.49 4.26 1d3uA1 SER 62 HB2 0.00 0.04 0.13 -0.04 3.95 4.07 1d3uA1 SER 62 HB3 0.01 0.02 0.09 -0.04 3.93 4.00 1d3uA1 GLY 63 H 0.07 0.65 -0.39 -0.55 8.43 8.21 1d3uA1 GLY 63 HA2 0.06 0.09 0.30 -0.51 4.01 3.96 1d3uA1 GLY 63 HA3 0.05 0.14 0.65 -0.51 4.01 4.35 1d3uA1 LYS 64 H 0.07 -0.04 -0.28 -0.55 8.42 7.61 1d3uA1 LYS 64 HA -0.03 0.20 1.06 -0.75 4.32 4.79 1d3uA1 LYS 64 HB2 0.02 -0.10 0.05 -0.04 1.87 1.80 1d3uA1 LYS 64 HB3 0.01 0.08 0.09 -0.04 1.79 1.93 1d3uA1 LYS 64 HG2 -0.11 0.03 0.05 -0.04 1.46 1.39 1d3uA1 LYS 64 HG3 -0.07 -0.03 -0.10 -0.04 1.46 1.22 1d3uA1 LYS 64 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.53 1d3uA1 LYS 64 HD3 -0.07 0.02 -0.03 -0.04 1.68 1.56 1d3uA1 LYS 64 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.82 1d3uA1 LYS 64 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 1d3uA1 LEU 65 H 0.03 0.69 0.48 -0.55 8.37 9.02 1d3uA1 LEU 65 HA 0.17 0.34 1.04 -0.75 4.35 5.15 1d3uA1 LEU 65 HB2 0.00 -0.08 -0.12 -0.04 1.64 1.40 1d3uA1 LEU 65 HB3 -0.01 0.08 0.11 -0.04 1.64 1.78 1d3uA1 LEU 65 HG -0.02 0.02 -0.17 -0.04 1.64 1.42 1d3uA1 LEU 65 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1d3uA1 LEU 65 HD23 -0.01 0.06 -0.38 -0.04 0.89 0.52 1d3uA1 VAL 66 H 0.07 0.40 0.40 -0.55 8.24 8.56 1d3uA1 VAL 66 HA 0.06 0.29 1.08 -0.75 4.13 4.80 1d3uA1 VAL 66 HB 0.16 -0.05 0.13 -0.04 2.12 2.32 1d3uA1 VAL 66 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.81 1d3uA1 VAL 66 HG23 0.18 -0.00 -0.11 -0.04 0.95 0.98 1d3uA1 VAL 67 H 0.01 0.67 0.37 -0.55 8.24 8.74 1d3uA1 VAL 67 HA -0.03 0.34 1.12 -0.75 4.13 4.81 1d3uA1 VAL 67 HB -0.02 -0.12 0.13 -0.04 2.12 2.07 1d3uA1 VAL 67 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 1d3uA1 VAL 67 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.72 1d3uA1 THR 68 H -0.04 0.71 0.39 -0.55 8.28 8.80 1d3uA1 THR 68 HA -0.02 0.33 1.18 -0.75 4.39 5.12 1d3uA1 THR 68 HB -0.03 -0.01 0.03 -0.04 4.32 4.27 1d3uA1 THR 68 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.06 1d3uA1 GLY 69 H -0.03 0.18 0.21 -0.55 8.43 8.24 1d3uA1 GLY 69 HA2 -0.02 0.06 0.43 -0.51 4.01 3.97 1d3uA1 GLY 69 HA3 -0.02 0.19 0.86 -0.51 4.01 4.52 1d3uA1 ALA 70 H -0.03 0.13 -0.22 -0.55 8.40 7.74 1d3uA1 ALA 70 HA -0.02 0.12 0.29 -0.75 4.34 3.97 1d3uA1 ALA 70 HB3 -0.02 0.00 -0.07 -0.04 1.41 1.28 1d3uA1 LYS 71 H -0.02 0.10 0.14 -0.55 8.42 8.09 1d3uA1 LYS 71 HA -0.05 0.20 0.64 -0.75 4.32 4.35 1d3uA1 LYS 71 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.82 1d3uA1 LYS 71 HB3 -0.02 0.01 0.11 -0.04 1.79 1.85 1d3uA1 LYS 71 HG2 -0.02 0.09 -0.11 -0.04 1.46 1.38 1d3uA1 LYS 71 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 1d3uA1 LYS 71 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.53 1d3uA1 LYS 71 HD3 -0.05 0.13 -0.31 -0.04 1.68 1.41 1d3uA1 LYS 71 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 1d3uA1 LYS 71 HE3 -0.01 -0.06 0.05 -0.04 2.99 2.92 1d3uA1 SER 72 H -0.02 0.13 -0.04 -0.55 8.46 7.98 1d3uA1 SER 72 HA -0.00 0.18 0.50 -0.75 4.49 4.41 1d3uA1 SER 72 HB2 0.01 -0.12 0.09 -0.04 3.95 3.88 1d3uA1 SER 72 HB3 0.01 0.28 0.00 -0.04 3.93 4.18 1d3uA1 VAL 73 H 0.01 0.26 0.11 -0.55 8.24 8.08 1d3uA1 VAL 73 HA -0.00 0.11 0.36 -0.75 4.13 3.85 1d3uA1 VAL 73 HB 0.01 0.02 0.07 -0.04 2.12 2.18 1d3uA1 VAL 73 HG13 0.01 0.02 -0.05 -0.04 0.97 0.92 1d3uA1 VAL 73 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 1d3uA1 GLN 74 H 0.01 0.06 -0.31 -0.55 8.47 7.68 1d3uA1 GLN 74 HA 0.00 0.13 0.40 -0.75 4.36 4.14 1d3uA1 GLN 74 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 1d3uA1 GLN 74 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 1d3uA1 GLN 74 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 1d3uA1 GLN 74 HG3 0.01 0.06 -0.01 -0.04 2.39 2.41 1d3uA1 GLN 74 HE21 0.01 0.04 -0.05 -0.04 6.97 6.93 1d3uA1 GLN 74 HE22 0.01 0.03 -0.03 -0.04 7.69 7.65 1d3uA1 ASP 75 H -0.00 0.10 -0.19 -0.55 8.40 7.76 1d3uA1 ASP 75 HA -0.00 0.09 0.34 -0.75 4.63 4.30 1d3uA1 ASP 75 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.74 1d3uA1 ASP 75 HB3 -0.01 0.06 -0.04 -0.04 2.70 2.67 1d3uA1 ILE 76 H -0.01 0.24 -0.65 -0.55 8.25 7.28 1d3uA1 ILE 76 HA -0.02 0.09 0.48 -0.75 4.18 3.98 1d3uA1 ILE 76 HB -0.01 0.16 0.08 -0.04 1.89 2.08 1d3uA1 ILE 76 HG12 -0.02 0.02 -0.13 -0.04 1.49 1.32 1d3uA1 ILE 76 HG13 -0.01 -0.01 -0.11 -0.04 1.21 1.03 1d3uA1 ILE 76 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 1d3uA1 ILE 76 HD13 -0.01 -0.00 -0.22 -0.04 0.88 0.61 1d3uA1 GLU 77 H -0.01 0.44 0.00 -0.55 8.60 8.48 1d3uA1 GLU 77 HA -0.01 0.05 0.39 -0.75 4.29 3.97 1d3uA1 GLU 77 HB2 -0.00 0.06 0.21 -0.04 2.09 2.33 1d3uA1 GLU 77 HB3 -0.00 0.01 0.01 -0.04 1.99 1.96 1d3uA1 GLU 77 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 1d3uA1 GLU 77 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 1d3uA1 ARG 78 H -0.01 0.49 -0.21 -0.55 8.46 8.18 1d3uA1 ARG 78 HA -0.01 0.06 0.40 -0.75 4.34 4.04 1d3uA1 ARG 78 HB2 -0.00 0.05 0.09 -0.04 1.90 2.00 1d3uA1 ARG 78 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.72 1d3uA1 ARG 78 HG2 -0.00 0.01 0.01 -0.04 1.67 1.64 1d3uA1 ARG 78 HG3 -0.00 0.01 -0.01 -0.04 1.67 1.64 1d3uA1 ARG 78 HD2 0.00 -0.00 -0.06 -0.04 3.22 3.12 1d3uA1 ARG 78 HD3 -0.00 -0.07 -0.16 -0.04 3.22 2.95 1d3uA1 ALA 79 H -0.01 0.37 -0.28 -0.55 8.40 7.93 1d3uA1 ALA 79 HA -0.01 0.01 0.43 -0.75 4.34 4.01 1d3uA1 ALA 79 HB3 -0.02 0.03 0.07 -0.04 1.41 1.46 1d3uA1 VAL 80 H -0.02 0.62 -0.19 -0.55 8.24 8.10 1d3uA1 VAL 80 HA -0.04 0.01 0.31 -0.75 4.13 3.65 1d3uA1 VAL 80 HB -0.04 0.11 0.03 -0.04 2.12 2.19 1d3uA1 VAL 80 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.75 1d3uA1 VAL 80 HG23 -0.03 0.10 -0.06 -0.04 0.95 0.92 1d3uA1 ALA 81 H -0.02 0.29 -0.57 -0.55 8.40 7.55 1d3uA1 ALA 81 HA -0.03 0.03 0.47 -0.75 4.34 4.06 1d3uA1 ALA 81 HB3 -0.01 0.06 0.14 -0.04 1.41 1.55 1d3uA1 LYS 82 H -0.01 0.57 0.12 -0.55 8.42 8.56 1d3uA1 LYS 82 HA 0.01 -0.01 0.36 -0.75 4.32 3.92 1d3uA1 LYS 82 HB2 -0.00 0.06 0.08 -0.04 1.87 1.96 1d3uA1 LYS 82 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1d3uA1 LYS 82 HG2 -0.00 0.08 0.07 -0.04 1.46 1.56 1d3uA1 LYS 82 HG3 0.00 -0.06 0.06 -0.04 1.46 1.42 1d3uA1 LYS 82 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1d3uA1 LYS 82 HD3 -0.00 -0.11 0.12 -0.04 1.68 1.65 1d3uA1 LYS 82 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1d3uA1 LYS 82 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1d3uA1 LEU 83 H -0.01 0.45 -0.37 -0.55 8.37 7.89 1d3uA1 LEU 83 HA 0.01 0.04 0.30 -0.75 4.35 3.94 1d3uA1 LEU 83 HB2 -0.02 -0.02 -0.01 -0.04 1.64 1.55 1d3uA1 LEU 83 HB3 -0.03 0.07 0.02 -0.04 1.64 1.66 1d3uA1 LEU 83 HG 0.02 0.02 -0.48 -0.04 1.64 1.16 1d3uA1 LEU 83 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1d3uA1 LEU 83 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 1d3uA1 ALA 84 H -0.03 0.57 -0.07 -0.55 8.40 8.32 1d3uA1 ALA 84 HA 0.05 -0.03 0.37 -0.75 4.34 3.98 1d3uA1 ALA 84 HB3 -0.14 0.01 0.15 -0.04 1.41 1.38 1d3uA1 GLN 85 H 0.03 0.70 -0.25 -0.55 8.47 8.41 1d3uA1 GLN 85 HA 0.07 -0.04 0.38 -0.75 4.36 4.03 1d3uA1 GLN 85 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1d3uA1 GLN 85 HB3 0.03 0.24 0.28 -0.04 2.02 2.52 1d3uA1 GLN 85 HG2 0.02 -0.05 0.02 -0.04 2.40 2.35 1d3uA1 GLN 85 HG3 0.03 0.02 -0.13 -0.04 2.39 2.26 1d3uA1 GLN 85 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1d3uA1 GLN 85 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1d3uA1 LYS 86 H 0.03 0.52 0.11 -0.55 8.42 8.53 1d3uA1 LYS 86 HA 0.02 -0.04 0.32 -0.75 4.32 3.87 1d3uA1 LYS 86 HB2 0.02 0.10 0.09 -0.04 1.87 2.05 1d3uA1 LYS 86 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 1d3uA1 LYS 86 HG2 0.01 -0.06 0.09 -0.04 1.46 1.46 1d3uA1 LYS 86 HG3 0.02 0.09 0.15 -0.04 1.46 1.67 1d3uA1 LYS 86 HD2 0.01 -0.09 -0.07 -0.04 1.69 1.50 1d3uA1 LYS 86 HD3 0.01 0.12 0.06 -0.04 1.68 1.82 1d3uA1 LYS 86 HE2 0.01 -0.11 0.04 -0.04 2.99 2.89 1d3uA1 LYS 86 HE3 0.00 0.02 0.08 -0.04 2.99 3.05 1d3uA1 LEU 87 H 0.10 0.39 -0.82 -0.55 8.37 7.50 1d3uA1 LEU 87 HA 0.05 0.02 0.48 -0.75 4.35 4.14 1d3uA1 LEU 87 HB2 0.36 0.24 0.18 -0.04 1.64 2.38 1d3uA1 LEU 87 HB3 0.17 -0.10 -0.06 -0.04 1.64 1.61 1d3uA1 LEU 87 HG 0.11 0.17 -0.12 -0.04 1.64 1.76 1d3uA1 LEU 87 HD13 0.31 -0.03 -0.13 -0.04 0.93 1.03 1d3uA1 LEU 87 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.77 1d3uA1 LYS 88 H 0.13 0.63 0.26 -0.55 8.42 8.88 1d3uA1 LYS 88 HA -0.08 0.09 0.61 -0.75 4.32 4.18 1d3uA1 LYS 88 HB2 0.07 0.11 0.22 -0.04 1.87 2.23 1d3uA1 LYS 88 HB3 0.01 -0.09 0.11 -0.04 1.79 1.78 1d3uA1 LYS 88 HG2 -0.07 0.23 0.23 -0.04 1.46 1.81 1d3uA1 LYS 88 HG3 0.26 0.08 0.16 -0.04 1.46 1.92 1d3uA1 LYS 88 HD2 0.04 -0.05 0.08 -0.04 1.69 1.72 1d3uA1 LYS 88 HD3 0.14 -0.05 0.07 -0.04 1.68 1.81 1d3uA1 LYS 88 HE2 0.07 0.01 0.04 -0.04 2.99 3.07 1d3uA1 LYS 88 HE3 0.07 -0.06 0.02 -0.04 2.99 2.98 1d3uA1 SER 89 H 0.03 0.39 -0.60 -0.55 8.46 7.73 1d3uA1 SER 89 HA 0.00 0.01 0.40 -0.75 4.49 4.15 1d3uA1 SER 89 HB2 0.01 0.23 0.02 -0.04 3.95 4.18 1d3uA1 SER 89 HB3 0.01 -0.06 0.14 -0.04 3.93 3.97 1d3uA1 ILE 90 H -0.02 0.37 -0.59 -0.55 8.25 7.46 1d3uA1 ILE 90 HA -0.01 0.11 0.66 -0.75 4.18 4.18 1d3uA1 ILE 90 HB -0.01 0.07 -0.09 -0.04 1.89 1.82 1d3uA1 ILE 90 HG12 -0.02 -0.06 0.20 -0.04 1.49 1.58 1d3uA1 ILE 90 HG13 -0.01 0.01 0.15 -0.04 1.21 1.32 1d3uA1 ILE 90 HG23 -0.02 0.03 -0.06 -0.04 0.93 0.85 1d3uA1 ILE 90 HD13 -0.01 -0.03 0.04 -0.04 0.88 0.83 1d3uA1 GLY 91 H -0.03 0.40 0.07 -0.55 8.43 8.31 1d3uA1 GLY 91 HA2 -0.05 0.01 0.32 -0.51 4.01 3.78 1d3uA1 GLY 91 HA3 -0.04 0.10 0.70 -0.51 4.01 4.26 1d3uA1 VAL 92 H -0.11 0.20 0.15 -0.55 8.24 7.93 1d3uA1 VAL 92 HA -0.17 0.18 1.00 -0.75 4.13 4.38 1d3uA1 VAL 92 HB -0.29 -0.07 -0.26 -0.04 2.12 1.45 1d3uA1 VAL 92 HG13 -0.36 0.01 -0.14 -0.04 0.97 0.44 1d3uA1 VAL 92 HG23 -0.06 0.03 -0.20 -0.04 0.95 0.68 1d3uA1 LYS 93 H -0.26 0.20 0.15 -0.55 8.42 7.95 1d3uA1 LYS 93 HA -0.32 0.17 0.98 -0.75 4.32 4.40 1d3uA1 LYS 93 HB2 -0.11 -0.03 0.08 -0.04 1.87 1.78 1d3uA1 LYS 93 HB3 -0.08 0.03 -0.08 -0.04 1.79 1.62 1d3uA1 LYS 93 HG2 -0.09 0.05 -0.05 -0.04 1.46 1.33 1d3uA1 LYS 93 HG3 -0.10 -0.00 -0.26 -0.04 1.46 1.06 1d3uA1 LYS 93 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.54 1d3uA1 LYS 93 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 1d3uA1 LYS 93 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1d3uA1 LYS 93 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.87 1d3uA1 PHE 94 H -0.07 0.15 0.14 -0.55 8.34 8.00 1d3uA1 PHE 94 HA 0.06 0.27 1.03 -0.75 4.62 5.23 1d3uA1 PHE 94 HB2 0.04 -0.07 0.16 -0.04 3.15 3.24 1d3uA1 PHE 94 HB3 0.09 0.25 0.16 -0.04 3.06 3.52 1d3uA1 PHE 94 HD2 0.05 0.06 -0.11 -0.04 7.28 7.23 1d3uA1 PHE 94 HE2 0.02 0.04 -0.05 -0.04 7.38 7.35 1d3uA1 PHE 94 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.24 1d3uA1 LYS 95 H 0.19 0.46 0.34 -0.55 8.42 8.85 1d3uA1 LYS 95 HA 0.03 0.03 0.45 -0.75 4.32 4.07 1d3uA1 LYS 95 HB2 0.06 -0.01 0.15 -0.04 1.87 2.04 1d3uA1 LYS 95 HB3 0.06 0.02 0.13 -0.04 1.79 1.96 1d3uA1 LYS 95 HG2 -0.08 -0.00 -0.01 -0.04 1.46 1.32 1d3uA1 LYS 95 HG3 -0.01 -0.02 0.11 -0.04 1.46 1.50 1d3uA1 LYS 95 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1d3uA1 LYS 95 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1d3uA1 LYS 95 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1d3uA1 LYS 95 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1d3uA1 ARG 96 H 0.10 0.28 -0.20 -0.55 8.46 8.09 1d3uA1 ARG 96 HA -0.10 0.09 0.56 -0.75 4.34 4.14 1d3uA1 ARG 96 HB2 -1.02 -0.01 -0.15 -0.04 1.90 0.68 1d3uA1 ARG 96 HB3 -0.39 0.01 0.07 -0.04 1.80 1.45 1d3uA1 ARG 96 HG2 -0.29 0.01 0.06 -0.04 1.67 1.41 1d3uA1 ARG 96 HG3 -0.38 0.00 -0.54 -0.04 1.67 0.71 1d3uA1 ARG 96 HD2 -1.29 -0.06 -0.10 -0.04 3.22 1.74 1d3uA1 ARG 96 HD3 -0.96 0.03 -0.05 -0.04 3.22 2.19 1d3uA1 ALA 97 H -0.05 0.07 0.11 -0.55 8.40 7.99 1d3uA1 ALA 97 HA 0.01 0.12 0.57 -0.75 4.34 4.29 1d3uA1 ALA 97 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1d3uA1 PRO 98 HA 0.08 0.20 0.41 -0.51 4.44 4.62 1d3uA1 PRO 98 HB2 -0.04 -0.07 -0.01 -0.04 2.28 2.12 1d3uA1 PRO 98 HB3 -0.09 -0.01 -0.05 -0.04 2.02 1.84 1d3uA1 PRO 98 HG2 -0.15 0.02 0.04 -0.04 2.03 1.90 1d3uA1 PRO 98 HG3 -0.28 0.12 0.11 -0.04 2.03 1.94 1d3uA1 PRO 98 HD2 -0.04 0.03 0.17 -0.04 3.68 3.80 1d3uA1 PRO 98 HD3 -0.09 0.17 0.28 -0.04 3.65 3.97 1d3uA1 GLN 99 H 0.02 0.49 0.24 -0.55 8.47 8.68 1d3uA1 GLN 99 HA 0.09 0.14 0.85 -0.75 4.36 4.70 1d3uA1 GLN 99 HB2 0.42 0.09 0.09 -0.04 2.15 2.71 1d3uA1 GLN 99 HB3 -0.05 -0.12 0.25 -0.04 2.02 2.06 1d3uA1 GLN 99 HG2 0.04 0.01 -0.24 -0.04 2.40 2.17 1d3uA1 GLN 99 HG3 0.11 0.03 0.01 -0.04 2.39 2.50 1d3uA1 GLN 99 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 1d3uA1 GLN 99 HE22 0.02 0.00 -0.13 -0.04 7.69 7.55 1d3uA1 ILE 100 H 0.02 0.22 0.12 -0.55 8.25 8.07 1d3uA1 ILE 100 HA -0.02 0.23 0.99 -0.75 4.18 4.62 1d3uA1 ILE 100 HB 0.00 -0.01 0.06 -0.04 1.89 1.89 1d3uA1 ILE 100 HG12 -0.02 0.01 -0.23 -0.04 1.49 1.21 1d3uA1 ILE 100 HG13 -0.01 0.03 -0.35 -0.04 1.21 0.84 1d3uA1 ILE 100 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 1d3uA1 ILE 100 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.71 1d3uA1 ASP 101 H -0.01 0.77 0.34 -0.55 8.40 8.95 1d3uA1 ASP 101 HA 0.01 0.14 0.98 -0.75 4.63 5.01 1d3uA1 ASP 101 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.80 1d3uA1 ASP 101 HB3 0.00 0.06 -0.01 -0.04 2.70 2.71 1d3uA1 VAL 102 H 0.01 0.17 0.15 -0.55 8.24 8.02 1d3uA1 VAL 102 HA 0.00 0.08 0.67 -0.75 4.13 4.13 1d3uA1 VAL 102 HB 0.02 0.03 0.22 -0.04 2.12 2.35 1d3uA1 VAL 102 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 1d3uA1 VAL 102 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 1d3uA1 GLN 103 H 0.00 0.70 0.55 -0.55 8.47 9.17 1d3uA1 GLN 103 HA 0.01 0.18 0.88 -0.75 4.36 4.68 1d3uA1 GLN 103 HB2 0.00 -0.02 -0.01 -0.04 2.15 2.09 1d3uA1 GLN 103 HB3 0.00 0.00 0.05 -0.04 2.02 2.03 1d3uA1 GLN 103 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1d3uA1 GLN 103 HG3 0.00 -0.01 -0.03 -0.04 2.39 2.31 1d3uA1 GLN 103 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.89 1d3uA1 GLN 103 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.61 1d3uA1 ASN 104 H 0.01 0.30 0.24 -0.55 8.53 8.52 1d3uA1 ASN 104 HA 0.02 0.25 0.53 -0.75 4.76 4.82 1d3uA1 ASN 104 HB2 0.01 0.22 -0.18 -0.04 2.88 2.88 1d3uA1 ASN 104 HB3 -0.00 -0.10 -0.14 -0.04 2.79 2.51 1d3uA1 ASN 104 HD21 -0.01 -0.01 -0.14 -0.04 7.03 6.84 1d3uA1 ASN 104 HD22 -0.01 -0.03 -0.15 -0.04 7.74 7.52 1d3uA1 MET 105 H 0.05 0.46 0.26 -0.55 8.47 8.69 1d3uA1 MET 105 HA -0.09 0.24 1.00 -0.75 4.52 4.92 1d3uA1 MET 105 HB2 0.18 -0.00 -0.11 -0.04 2.15 2.17 1d3uA1 MET 105 HB3 -0.32 -0.02 0.00 -0.04 2.03 1.66 1d3uA1 MET 105 HG2 -0.04 0.03 -0.04 -0.04 2.63 2.53 1d3uA1 MET 105 HG3 0.05 0.02 -0.43 -0.04 2.56 2.16 1d3uA1 MET 105 HE3 0.04 0.03 -0.08 -0.04 2.10 2.05 1d3uA1 VAL 106 H -0.25 0.54 0.39 -0.55 8.24 8.37 1d3uA1 VAL 106 HA 0.03 0.34 1.22 -0.75 4.13 4.96 1d3uA1 VAL 106 HB -0.08 -0.07 0.14 -0.04 2.12 2.07 1d3uA1 VAL 106 HG13 0.00 0.01 -0.16 -0.04 0.97 0.78 1d3uA1 VAL 106 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.73 1d3uA1 PHE 107 H 0.23 0.83 0.43 -0.55 8.34 9.27 1d3uA1 PHE 107 HA -0.02 0.20 1.23 -0.75 4.62 5.27 1d3uA1 PHE 107 HB2 -0.11 -0.07 0.08 -0.04 3.15 3.01 1d3uA1 PHE 107 HB3 -0.10 0.11 0.05 -0.04 3.06 3.08 1d3uA1 PHE 107 HD2 -0.04 0.10 -0.28 -0.04 7.28 7.01 1d3uA1 PHE 107 HE2 0.02 -0.01 -0.21 -0.04 7.38 7.15 1d3uA1 PHE 107 HZ 0.04 -0.16 -0.26 -0.04 7.32 6.90 1d3uA1 SER 108 H 0.09 0.50 0.39 -0.55 8.46 8.89 1d3uA1 SER 108 HA 0.06 0.26 1.14 -0.75 4.49 5.20 1d3uA1 SER 108 HB2 0.02 0.03 0.20 -0.04 3.95 4.17 1d3uA1 SER 108 HB3 0.03 -0.02 0.09 -0.04 3.93 3.98 1d3uA1 GLY 109 H 0.04 0.53 0.45 -0.55 8.43 8.90 1d3uA1 GLY 109 HA2 0.02 0.05 0.62 -0.51 4.01 4.19 1d3uA1 GLY 109 HA3 -0.04 0.11 0.44 -0.51 4.01 4.01 1d3uA1 ASP 110 H 0.02 0.57 0.34 -0.55 8.40 8.78 1d3uA1 ASP 110 HA 0.06 0.10 0.99 -0.75 4.63 5.02 1d3uA1 ASP 110 HB2 0.04 -0.02 -0.18 -0.04 2.71 2.51 1d3uA1 ASP 110 HB3 0.05 0.08 0.07 -0.04 2.70 2.86 1d3uA1 ILE 111 H 0.10 0.76 0.30 -0.55 8.25 8.87 1d3uA1 ILE 111 HA 0.08 0.09 0.75 -0.75 4.18 4.35 1d3uA1 ILE 111 HB 0.27 0.09 0.20 -0.04 1.89 2.40 1d3uA1 ILE 111 HG12 0.04 -0.02 -0.03 -0.04 1.49 1.44 1d3uA1 ILE 111 HG13 0.04 -0.04 -0.08 -0.04 1.21 1.09 1d3uA1 ILE 111 HG23 0.23 -0.01 -0.08 -0.04 0.93 1.03 1d3uA1 ILE 111 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.71 1d3uA1 GLY 112 H 0.08 0.05 -0.00 -0.55 8.43 8.01 1d3uA1 GLY 112 HA2 0.03 -0.02 0.24 -0.51 4.01 3.76 1d3uA1 GLY 112 HA3 0.04 0.20 0.67 -0.51 4.01 4.42 1d3uA1 ARG 113 H 0.04 0.24 0.05 -0.55 8.46 8.24 1d3uA1 ARG 113 HA -0.09 0.07 0.46 -0.75 4.34 4.02 1d3uA1 ARG 113 HB2 -0.26 0.00 0.10 -0.04 1.90 1.70 1d3uA1 ARG 113 HB3 -0.11 0.11 -0.03 -0.04 1.80 1.73 1d3uA1 ARG 113 HG2 -0.04 0.03 -0.28 -0.04 1.67 1.33 1d3uA1 ARG 113 HG3 -0.39 -0.04 -0.20 -0.04 1.67 1.00 1d3uA1 ARG 113 HD2 -0.17 -0.01 -0.06 -0.04 3.22 2.93 1d3uA1 ARG 113 HD3 -0.12 0.01 -0.10 -0.04 3.22 2.97 1d3uA1 GLU 114 H -0.19 0.09 0.12 -0.55 8.60 8.07 1d3uA1 GLU 114 HA 0.00 0.19 0.61 -0.75 4.29 4.34 1d3uA1 GLU 114 HB2 -0.09 -0.07 0.04 -0.04 2.09 1.93 1d3uA1 GLU 114 HB3 -0.01 0.11 0.15 -0.04 1.99 2.20 1d3uA1 GLU 114 HG2 -0.00 0.08 -0.02 -0.04 2.34 2.36 1d3uA1 GLU 114 HG3 -0.05 -0.06 -0.00 -0.04 2.34 2.19 1d3uA1 PHE 115 H 0.17 0.57 0.35 -0.55 8.34 8.87 1d3uA1 PHE 115 HA -0.03 0.23 0.94 -0.75 4.62 5.00 1d3uA1 PHE 115 HB2 -0.07 -0.04 -0.09 -0.04 3.15 2.91 1d3uA1 PHE 115 HB3 -0.07 -0.02 -0.14 -0.04 3.06 2.79 1d3uA1 PHE 115 HD2 -0.04 -0.03 -0.09 -0.04 7.28 7.08 1d3uA1 PHE 115 HE2 -0.03 0.03 -0.05 -0.04 7.38 7.29 1d3uA1 PHE 115 HZ -0.03 0.00 -0.11 -0.04 7.32 7.15 1d3uA1 ASN 116 H 0.08 0.26 0.10 -0.55 8.53 8.43 1d3uA1 ASN 116 HA 0.02 0.14 0.75 -0.75 4.76 4.91 1d3uA1 ASN 116 HB2 0.01 0.10 0.11 -0.04 2.88 3.07 1d3uA1 ASN 116 HB3 0.02 0.03 0.25 -0.04 2.79 3.05 1d3uA1 ASN 116 HD21 0.03 0.03 0.03 -0.04 7.03 7.08 1d3uA1 ASN 116 HD22 0.02 0.07 0.04 -0.04 7.74 7.83 1d3uA1 LEU 117 H -0.07 0.27 0.11 -0.55 8.37 8.13 1d3uA1 LEU 117 HA -0.24 0.09 0.38 -0.75 4.35 3.82 1d3uA1 LEU 117 HB2 -0.58 0.00 0.09 -0.04 1.64 1.12 1d3uA1 LEU 117 HB3 -1.27 0.05 0.02 -0.04 1.64 0.40 1d3uA1 LEU 117 HG -0.12 0.02 0.08 -0.04 1.64 1.58 1d3uA1 LEU 117 HD13 -0.22 -0.04 0.12 -0.04 0.93 0.76 1d3uA1 LEU 117 HD23 -0.19 -0.01 -0.26 -0.04 0.89 0.39 1d3uA1 ASP 118 H 0.00 0.07 -0.17 -0.55 8.40 7.75 1d3uA1 ASP 118 HA 0.17 0.12 0.42 -0.75 4.63 4.58 1d3uA1 ASP 118 HB2 0.07 -0.07 0.05 -0.04 2.71 2.72 1d3uA1 ASP 118 HB3 0.08 0.08 -0.06 -0.04 2.70 2.75 1d3uA1 VAL 119 H 0.01 0.06 -0.23 -0.55 8.24 7.53 1d3uA1 VAL 119 HA 0.02 0.09 0.47 -0.75 4.13 3.96 1d3uA1 VAL 119 HB 0.03 0.05 0.17 -0.04 2.12 2.33 1d3uA1 VAL 119 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 1d3uA1 VAL 119 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 1d3uA1 VAL 120 H -0.02 0.47 -0.02 -0.55 8.24 8.12 1d3uA1 VAL 120 HA -0.01 0.09 0.32 -0.75 4.13 3.78 1d3uA1 VAL 120 HB -0.15 -0.04 0.07 -0.04 2.12 1.96 1d3uA1 VAL 120 HG13 -0.17 0.01 -0.19 -0.04 0.97 0.58 1d3uA1 VAL 120 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 1d3uA1 ALA 121 H -0.06 0.56 -0.25 -0.55 8.40 8.11 1d3uA1 ALA 121 HA -0.00 0.05 0.29 -0.75 4.34 3.91 1d3uA1 ALA 121 HB3 0.08 -0.02 0.03 -0.04 1.41 1.46 1d3uA1 LEU 122 H 0.02 0.35 -0.54 -0.55 8.37 7.65 1d3uA1 LEU 122 HA 0.03 -0.00 0.43 -0.75 4.35 4.06 1d3uA1 LEU 122 HB2 0.03 0.13 0.22 -0.04 1.64 1.97 1d3uA1 LEU 122 HB3 0.02 -0.00 0.03 -0.04 1.64 1.65 1d3uA1 LEU 122 HG 0.02 -0.03 0.02 -0.04 1.64 1.61 1d3uA1 LEU 122 HD13 0.03 0.00 0.02 -0.04 0.93 0.95 1d3uA1 LEU 122 HD23 0.03 -0.03 0.01 -0.04 0.89 0.85 1d3uA1 THR 123 H 0.01 0.25 -0.09 -0.55 8.28 7.90 1d3uA1 THR 123 HA 0.01 0.22 1.01 -0.75 4.39 4.87 1d3uA1 THR 123 HB 0.01 -0.02 0.01 -0.04 4.32 4.27 1d3uA1 THR 123 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 1d3uA1 LEU 124 H -0.01 0.42 0.08 -0.55 8.37 8.32 1d3uA1 LEU 124 HA -0.01 0.08 0.45 -0.75 4.35 4.11 1d3uA1 LEU 124 HB2 -0.08 0.02 0.05 -0.04 1.64 1.58 1d3uA1 LEU 124 HB3 -0.02 -0.08 -0.00 -0.04 1.64 1.49 1d3uA1 LEU 124 HG 0.06 0.21 -0.26 -0.04 1.64 1.61 1d3uA1 LEU 124 HD13 -0.31 -0.01 -0.04 -0.04 0.93 0.53 1d3uA1 LEU 124 HD23 -0.24 -0.05 -0.15 -0.04 0.89 0.40 1d3uA1 PRO 125 HA 0.05 0.08 0.56 -0.51 4.44 4.62 1d3uA1 PRO 125 HB2 0.05 -0.04 0.06 -0.04 2.28 2.30 1d3uA1 PRO 125 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 1d3uA1 PRO 125 HG2 0.15 -0.01 0.02 -0.04 2.03 2.16 1d3uA1 PRO 125 HG3 0.06 0.01 0.08 -0.04 2.03 2.15 1d3uA1 PRO 125 HD2 0.06 0.01 0.21 -0.04 3.68 3.92 1d3uA1 PRO 125 HD3 0.03 0.31 0.30 -0.04 3.65 4.25 1d3uA1 ASN 126 H 0.03 0.10 0.17 -0.55 8.53 8.29 1d3uA1 ASN 126 HA -0.01 -0.01 0.38 -0.75 4.76 4.36 1d3uA1 ASN 126 HB2 -0.12 0.17 0.03 -0.04 2.88 2.91 1d3uA1 ASN 126 HB3 -0.14 0.00 0.32 -0.04 2.79 2.93 1d3uA1 ASN 126 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 1d3uA1 ASN 126 HD22 -0.06 0.07 -0.08 -0.04 7.74 7.64 1d3uA1 CYS 127 H 0.06 0.17 -0.14 -0.55 8.50 8.04 1d3uA1 CYS 127 HA 0.07 0.43 1.21 -0.75 4.58 5.54 1d3uA1 CYS 127 HB2 0.09 -0.09 -0.08 -0.04 2.97 2.85 1d3uA1 CYS 127 HB3 0.16 0.08 -0.36 -0.04 2.97 2.81 1d3uA1 GLU 128 H 0.06 0.43 0.36 -0.55 8.60 8.91 1d3uA1 GLU 128 HA 0.06 0.20 0.84 -0.75 4.29 4.63 1d3uA1 GLU 128 HB2 0.05 -0.05 0.09 -0.04 2.09 2.14 1d3uA1 GLU 128 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 1d3uA1 GLU 128 HG2 0.02 0.02 -0.04 -0.04 2.34 2.30 1d3uA1 GLU 128 HG3 0.02 0.02 -0.44 -0.04 2.34 1.90 1d3uA1 TYR 129 H 0.11 0.30 0.05 -0.55 8.29 8.20 1d3uA1 TYR 129 HA 0.02 0.17 0.68 -0.75 4.56 4.68 1d3uA1 TYR 129 HB2 -0.01 0.05 -0.11 -0.04 3.06 2.96 1d3uA1 TYR 129 HB3 0.00 0.03 0.09 -0.04 2.98 3.06 1d3uA1 TYR 129 HD2 -0.00 0.10 -0.17 -0.04 7.15 7.03 1d3uA1 TYR 129 HE2 -0.01 0.04 -0.14 -0.04 6.85 6.70 1d3uA1 GLU 130 H 0.02 0.29 -0.03 -0.55 8.60 8.33 1d3uA1 GLU 130 HA -0.24 0.23 0.87 -0.75 4.29 4.40 1d3uA1 GLU 130 HB2 -0.02 0.04 -0.09 -0.04 2.09 1.97 1d3uA1 GLU 130 HB3 0.01 -0.00 0.21 -0.04 1.99 2.16 1d3uA1 GLU 130 HG2 -0.02 0.06 0.02 -0.04 2.34 2.35 1d3uA1 GLU 130 HG3 -0.03 -0.15 0.02 -0.04 2.34 2.13 1d3uA1 PRO 131 HA -0.08 0.29 0.30 -0.51 4.44 4.43 1d3uA1 PRO 131 HB2 -0.09 0.03 0.01 -0.04 2.28 2.19 1d3uA1 PRO 131 HB3 -0.14 0.03 0.08 -0.04 2.02 1.95 1d3uA1 PRO 131 HG2 -0.24 0.04 -0.01 -0.04 2.03 1.78 1d3uA1 PRO 131 HG3 -0.49 0.03 0.00 -0.04 2.03 1.53 1d3uA1 PRO 131 HD2 -0.46 0.17 0.09 -0.04 3.68 3.43 1d3uA1 PRO 131 HD3 -1.71 0.13 -0.21 -0.04 3.65 1.81 1d3uA1 GLU 132 H -0.10 0.07 -0.50 -0.55 8.60 7.52 1d3uA1 GLU 132 HA -0.02 0.12 0.53 -0.75 4.29 4.17 1d3uA1 GLU 132 HB2 -0.05 -0.05 0.03 -0.04 2.09 1.98 1d3uA1 GLU 132 HB3 -0.03 0.03 -0.07 -0.04 1.99 1.88 1d3uA1 GLU 132 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1d3uA1 GLU 132 HG3 -0.01 0.02 0.07 -0.04 2.34 2.39 1d3uA1 GLN 133 H 0.00 0.50 -0.02 -0.55 8.47 8.40 1d3uA1 GLN 133 HA 0.05 0.20 0.97 -0.75 4.36 4.83 1d3uA1 GLN 133 HB2 0.05 0.05 0.10 -0.04 2.15 2.31 1d3uA1 GLN 133 HB3 0.06 -0.03 0.03 -0.04 2.02 2.04 1d3uA1 GLN 133 HG2 0.02 0.04 -0.07 -0.04 2.40 2.35 1d3uA1 GLN 133 HG3 0.01 -0.15 -0.47 -0.04 2.39 1.74 1d3uA1 GLN 133 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1d3uA1 GLN 133 HE22 -0.01 -0.03 -0.08 -0.04 7.69 7.53 1d3uA1 PHE 134 H 0.10 0.48 0.19 -0.55 8.34 8.56 1d3uA1 PHE 134 HA 0.06 0.14 0.59 -0.75 4.62 4.65 1d3uA1 PHE 134 HB2 0.03 0.09 -0.27 -0.04 3.15 2.95 1d3uA1 PHE 134 HB3 0.03 -0.02 -0.05 -0.04 3.06 2.98 1d3uA1 PHE 134 HD2 0.04 0.13 -0.01 -0.04 7.28 7.40 1d3uA1 PHE 134 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 1d3uA1 PHE 134 HZ 0.32 -0.01 -0.05 -0.04 7.32 7.54 1d3uA1 PRO 135 HA 0.02 0.11 0.59 -0.51 4.44 4.64 1d3uA1 PRO 135 HB2 0.03 -0.06 0.04 -0.04 2.28 2.25 1d3uA1 PRO 135 HB3 -0.06 0.06 0.10 -0.04 2.02 2.07 1d3uA1 PRO 135 HG2 -0.33 0.00 0.01 -0.04 2.03 1.68 1d3uA1 PRO 135 HG3 -0.22 0.05 0.04 -0.04 2.03 1.87 1d3uA1 PRO 135 HD2 -1.87 0.11 0.19 -0.04 3.68 2.08 1d3uA1 PRO 135 HD3 -0.28 0.19 0.11 -0.04 3.65 3.64 1d3uA1 GLY 136 H -0.54 0.08 -0.19 -0.55 8.43 7.24 1d3uA1 GLY 136 HA2 -0.31 0.19 1.01 -0.51 4.01 4.39 1d3uA1 GLY 136 HA3 -0.79 -0.02 0.18 -0.51 4.01 2.87 1d3uA1 VAL 137 H -0.28 0.63 0.38 -0.55 8.24 8.42 1d3uA1 VAL 137 HA 0.07 0.21 0.84 -0.75 4.13 4.50 1d3uA1 VAL 137 HB -0.23 -0.03 0.20 -0.04 2.12 2.02 1d3uA1 VAL 137 HG13 -0.06 0.01 -0.22 -0.04 0.97 0.66 1d3uA1 VAL 137 HG23 -0.33 -0.01 0.01 -0.04 0.95 0.57 1d3uA1 ILE 138 H 0.06 0.65 0.36 -0.55 8.25 8.77 1d3uA1 ILE 138 HA 0.01 0.16 0.89 -0.75 4.18 4.49 1d3uA1 ILE 138 HB 0.03 -0.07 0.20 -0.04 1.89 2.00 1d3uA1 ILE 138 HG12 0.02 -0.01 -0.18 -0.04 1.49 1.29 1d3uA1 ILE 138 HG13 0.10 0.09 -0.12 -0.04 1.21 1.24 1d3uA1 ILE 138 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 1d3uA1 ILE 138 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.71 1d3uA1 TYR 139 H 0.09 0.76 0.33 -0.55 8.29 8.92 1d3uA1 TYR 139 HA -0.04 0.34 0.97 -0.75 4.56 5.08 1d3uA1 TYR 139 HB2 -0.08 -0.04 -0.07 -0.04 3.06 2.83 1d3uA1 TYR 139 HB3 -0.07 -0.04 0.19 -0.04 2.98 3.01 1d3uA1 TYR 139 HD2 -0.05 -0.00 -0.13 -0.04 7.15 6.92 1d3uA1 TYR 139 HE2 -0.03 0.07 -0.10 -0.04 6.85 6.74 1d3uA1 ARG 140 H -0.25 0.79 0.35 -0.55 8.46 8.80 1d3uA1 ARG 140 HA -0.21 0.16 1.08 -0.75 4.34 4.62 1d3uA1 ARG 140 HB2 -0.14 0.04 0.19 -0.04 1.90 1.95 1d3uA1 ARG 140 HB3 -0.12 -0.01 -0.02 -0.04 1.80 1.61 1d3uA1 ARG 140 HG2 -0.07 -0.01 -0.09 -0.04 1.67 1.45 1d3uA1 ARG 140 HG3 -0.07 -0.05 -0.28 -0.04 1.67 1.23 1d3uA1 ARG 140 HD2 -0.05 0.03 -0.07 -0.04 3.22 3.09 1d3uA1 ARG 140 HD3 -0.05 -0.02 -0.06 -0.04 3.22 3.04 1d3uA1 VAL 141 H -0.22 0.66 0.34 -0.55 8.24 8.47 1d3uA1 VAL 141 HA -0.27 0.10 0.76 -0.75 4.13 3.96 1d3uA1 VAL 141 HB -0.09 0.01 0.06 -0.04 2.12 2.06 1d3uA1 VAL 141 HG13 -0.03 -0.05 -0.26 -0.04 0.97 0.59 1d3uA1 VAL 141 HG23 -0.20 0.01 -0.15 -0.04 0.95 0.57 1d3uA1 LYS 142 H -0.09 0.17 0.10 -0.55 8.42 8.05 1d3uA1 LYS 142 HA -0.05 0.09 0.43 -0.75 4.32 4.03 1d3uA1 LYS 142 HB2 -0.04 -0.01 0.10 -0.04 1.87 1.88 1d3uA1 LYS 142 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.70 1d3uA1 LYS 142 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 1d3uA1 LYS 142 HG3 -0.05 0.01 -0.03 -0.04 1.46 1.35 1d3uA1 LYS 142 HD2 -0.09 -0.06 0.11 -0.04 1.69 1.61 1d3uA1 LYS 142 HD3 -0.04 0.00 0.04 -0.04 1.68 1.64 1d3uA1 LYS 142 HE2 -0.07 0.02 0.03 -0.04 2.99 2.93 1d3uA1 LYS 142 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 1d3uA1 GLU 143 H -0.03 0.15 -0.19 -0.55 8.60 7.98 1d3uA1 GLU 143 HA -0.01 -0.06 0.54 -0.75 4.29 4.00 1d3uA1 GLU 143 HB2 -0.01 -0.00 -0.01 -0.04 2.09 2.03 1d3uA1 GLU 143 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.90 1d3uA1 GLU 143 HG2 -0.01 0.26 -0.07 -0.04 2.34 2.48 1d3uA1 GLU 143 HG3 -0.01 -0.06 -0.36 -0.04 2.34 1.87 1d3uA1 PRO 144 HA 0.00 0.06 0.35 -0.51 4.44 4.34 1d3uA1 PRO 144 HB2 0.01 0.04 -0.09 -0.04 2.28 2.20 1d3uA1 PRO 144 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1d3uA1 PRO 144 HG2 0.00 0.03 -0.05 -0.04 2.03 1.97 1d3uA1 PRO 144 HG3 0.02 -0.01 0.08 -0.04 2.03 2.08 1d3uA1 PRO 144 HD2 0.02 0.13 0.26 -0.04 3.68 4.04 1d3uA1 PRO 144 HD3 0.02 0.07 0.15 -0.04 3.65 3.85 1d3uA1 LYS 145 H -0.01 0.06 0.11 -0.55 8.42 8.03 1d3uA1 LYS 145 HA -0.03 0.34 0.30 -0.75 4.32 4.18 1d3uA1 LYS 145 HB2 -0.02 0.08 0.22 -0.04 1.87 2.11 1d3uA1 LYS 145 HB3 -0.01 -0.09 0.21 -0.04 1.79 1.86 1d3uA1 LYS 145 HG2 -0.02 -0.04 -0.16 -0.04 1.46 1.20 1d3uA1 LYS 145 HG3 -0.03 0.08 0.01 -0.04 1.46 1.48 1d3uA1 LYS 145 HD2 -0.02 0.01 0.05 -0.04 1.69 1.69 1d3uA1 LYS 145 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 1d3uA1 LYS 145 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1d3uA1 LYS 145 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.90 1d3uA1 SER 146 H -0.05 0.57 0.40 -0.55 8.46 8.83 1d3uA1 SER 146 HA -0.01 0.09 0.66 -0.75 4.49 4.47 1d3uA1 SER 146 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 1d3uA1 SER 146 HB3 0.00 -0.04 -0.34 -0.04 3.93 3.51 1d3uA1 VAL 147 H -0.01 0.59 0.40 -0.55 8.24 8.67 1d3uA1 VAL 147 HA -0.06 0.33 1.17 -0.75 4.13 4.82 1d3uA1 VAL 147 HB -0.01 -0.08 0.09 -0.04 2.12 2.07 1d3uA1 VAL 147 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.66 1d3uA1 VAL 147 HG23 -0.05 -0.00 -0.19 -0.04 0.95 0.67 1d3uA1 ILE 148 H 0.04 0.80 0.40 -0.55 8.25 8.93 1d3uA1 ILE 148 HA 0.03 0.31 1.29 -0.75 4.18 5.05 1d3uA1 ILE 148 HB 0.21 0.03 0.11 -0.04 1.89 2.19 1d3uA1 ILE 148 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.35 1d3uA1 ILE 148 HG13 0.06 -0.05 -0.32 -0.04 1.21 0.86 1d3uA1 ILE 148 HG23 -0.02 -0.02 -0.27 -0.04 0.93 0.58 1d3uA1 ILE 148 HD13 0.06 -0.01 -0.26 -0.04 0.88 0.62 1d3uA1 LEU 149 H 0.05 0.71 0.41 -0.55 8.37 8.99 1d3uA1 LEU 149 HA -0.08 0.37 0.99 -0.75 4.35 4.88 1d3uA1 LEU 149 HB2 0.20 -0.11 0.17 -0.04 1.64 1.86 1d3uA1 LEU 149 HB3 -0.07 -0.01 -0.00 -0.04 1.64 1.52 1d3uA1 LEU 149 HG 0.07 0.03 -0.04 -0.04 1.64 1.67 1d3uA1 LEU 149 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.05 1d3uA1 LEU 149 HD23 -0.01 0.02 -0.17 -0.04 0.89 0.69 1d3uA1 LEU 150 H -0.28 0.69 0.30 -0.55 8.37 8.53 1d3uA1 LEU 150 HA -0.14 0.22 0.95 -0.75 4.35 4.63 1d3uA1 LEU 150 HB2 -0.24 0.02 -0.08 -0.04 1.64 1.31 1d3uA1 LEU 150 HB3 -0.26 -0.01 0.12 -0.04 1.64 1.45 1d3uA1 LEU 150 HG -0.32 -0.05 -0.32 -0.04 1.64 0.91 1d3uA1 LEU 150 HD13 -0.43 0.02 -0.05 -0.04 0.93 0.42 1d3uA1 LEU 150 HD23 -0.57 -0.00 -0.10 -0.04 0.89 0.18 1d3uA1 PHE 151 H 0.14 0.63 0.26 -0.55 8.34 8.81 1d3uA1 PHE 151 HA -0.04 0.21 0.90 -0.75 4.62 4.93 1d3uA1 PHE 151 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.17 1d3uA1 PHE 151 HB3 -0.03 -0.07 0.13 -0.04 3.06 3.05 1d3uA1 PHE 151 HD2 -0.06 0.14 -0.21 -0.04 7.28 7.11 1d3uA1 PHE 151 HE2 -0.17 0.00 -0.14 -0.04 7.38 7.03 1d3uA1 PHE 151 HZ 0.26 0.02 -0.10 -0.04 7.32 7.46 1d3uA1 SER 152 H 0.14 0.23 0.23 -0.55 8.46 8.51 1d3uA1 SER 152 HA 0.11 0.16 0.55 -0.75 4.49 4.55 1d3uA1 SER 152 HB2 0.06 0.06 0.20 -0.04 3.95 4.23 1d3uA1 SER 152 HB3 0.04 -0.01 0.26 -0.04 3.93 4.18 1d3uA1 SER 153 H 0.14 0.04 -0.19 -0.55 8.46 7.90 1d3uA1 SER 153 HA 0.06 0.12 0.45 -0.75 4.49 4.37 1d3uA1 SER 153 HB2 0.04 0.06 0.10 -0.04 3.95 4.11 1d3uA1 SER 153 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 1d3uA1 GLY 154 H 0.21 0.47 -0.39 -0.55 8.43 8.18 1d3uA1 GLY 154 HA2 0.41 0.07 0.39 -0.51 4.01 4.38 1d3uA1 GLY 154 HA3 0.20 0.32 0.91 -0.51 4.01 4.94 1d3uA1 LYS 155 H 0.14 -0.09 -0.24 -0.55 8.42 7.68 1d3uA1 LYS 155 HA 0.08 0.16 0.83 -0.75 4.32 4.64 1d3uA1 LYS 155 HB2 0.04 -0.15 0.09 -0.04 1.87 1.81 1d3uA1 LYS 155 HB3 0.03 0.06 0.02 -0.04 1.79 1.86 1d3uA1 LYS 155 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.41 1d3uA1 LYS 155 HG3 0.02 0.21 0.15 -0.04 1.46 1.80 1d3uA1 LYS 155 HD2 0.04 -0.04 -0.11 -0.04 1.69 1.55 1d3uA1 LYS 155 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.55 1d3uA1 LYS 155 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1d3uA1 LYS 155 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1d3uA1 ILE 156 H 0.09 0.59 0.34 -0.55 8.25 8.71 1d3uA1 ILE 156 HA 0.22 0.36 1.07 -0.75 4.18 5.08 1d3uA1 ILE 156 HB 0.01 0.01 -0.04 -0.04 1.89 1.83 1d3uA1 ILE 156 HG12 0.01 -0.05 -0.35 -0.04 1.49 1.06 1d3uA1 ILE 156 HG13 -0.02 -0.06 -0.33 -0.04 1.21 0.76 1d3uA1 ILE 156 HG23 -0.03 0.00 -0.28 -0.04 0.93 0.59 1d3uA1 ILE 156 HD13 -0.11 0.02 -0.21 -0.04 0.88 0.53 1d3uA1 VAL 157 H 0.15 0.55 0.36 -0.55 8.24 8.75 1d3uA1 VAL 157 HA 0.10 0.31 1.01 -0.75 4.13 4.80 1d3uA1 VAL 157 HB 0.25 -0.07 0.19 -0.04 2.12 2.44 1d3uA1 VAL 157 HG13 0.10 0.00 -0.13 -0.04 0.97 0.90 1d3uA1 VAL 157 HG23 0.16 -0.01 -0.07 -0.04 0.95 1.00 1d3uA1 CYS 158 H 0.10 0.64 0.32 -0.55 8.50 9.01 1d3uA1 CYS 158 HA 0.04 0.36 1.22 -0.75 4.58 5.44 1d3uA1 CYS 158 HB2 -0.06 0.03 -0.04 -0.04 2.97 2.86 1d3uA1 CYS 158 HB3 0.00 -0.09 0.12 -0.04 2.97 2.96 1d3uA1 SER 159 H 0.04 0.72 0.44 -0.55 8.46 9.11 1d3uA1 SER 159 HA 0.07 0.30 1.21 -0.75 4.49 5.31 1d3uA1 SER 159 HB2 0.02 0.03 0.07 -0.04 3.95 4.03 1d3uA1 SER 159 HB3 0.02 -0.00 0.08 -0.04 3.93 3.98 1d3uA1 GLY 160 H 0.04 0.27 0.28 -0.55 8.43 8.46 1d3uA1 GLY 160 HA2 0.02 0.02 0.45 -0.51 4.01 3.99 1d3uA1 GLY 160 HA3 0.01 0.16 0.76 -0.51 4.01 4.44 1d3uA1 ALA 161 H 0.08 0.05 -0.28 -0.55 8.40 7.71 1d3uA1 ALA 161 HA 0.04 0.22 0.56 -0.75 4.34 4.40 1d3uA1 ALA 161 HB3 0.07 -0.02 -0.04 -0.04 1.41 1.38 1d3uA1 LYS 162 H 0.06 0.13 0.12 -0.55 8.42 8.17 1d3uA1 LYS 162 HA 0.06 0.17 0.65 -0.75 4.32 4.45 1d3uA1 LYS 162 HB2 0.04 -0.05 0.07 -0.04 1.87 1.89 1d3uA1 LYS 162 HB3 0.04 -0.00 0.12 -0.04 1.79 1.90 1d3uA1 LYS 162 HG2 0.02 0.12 -0.17 -0.04 1.46 1.40 1d3uA1 LYS 162 HG3 0.03 0.11 -0.26 -0.04 1.46 1.30 1d3uA1 LYS 162 HD2 0.02 -0.09 0.04 -0.04 1.69 1.62 1d3uA1 LYS 162 HD3 0.02 -0.02 0.05 -0.04 1.68 1.69 1d3uA1 LYS 162 HE2 0.01 0.10 0.06 -0.04 2.99 3.12 1d3uA1 LYS 162 HE3 0.01 -0.06 0.05 -0.04 2.99 2.95 1d3uA1 SER 163 H 0.12 0.20 -0.12 -0.55 8.46 8.12 1d3uA1 SER 163 HA 0.16 0.16 0.40 -0.75 4.49 4.45 1d3uA1 SER 163 HB2 0.10 -0.04 0.14 -0.04 3.95 4.10 1d3uA1 SER 163 HB3 0.08 0.29 -0.12 -0.04 3.93 4.14 1d3uA1 GLU 164 H 0.24 0.24 0.11 -0.55 8.60 8.65 1d3uA1 GLU 164 HA -0.25 0.11 0.41 -0.75 4.29 3.81 1d3uA1 GLU 164 HB2 0.46 0.04 0.07 -0.04 2.09 2.62 1d3uA1 GLU 164 HB3 0.23 -0.00 0.11 -0.04 1.99 2.29 1d3uA1 GLU 164 HG2 0.41 0.04 -0.21 -0.04 2.34 2.55 1d3uA1 GLU 164 HG3 0.20 -0.02 -0.02 -0.04 2.34 2.46 1d3uA1 ALA 165 H 0.13 0.07 -0.12 -0.55 8.40 7.93 1d3uA1 ALA 165 HA 0.14 0.15 0.33 -0.75 4.34 4.20 1d3uA1 ALA 165 HB3 0.06 0.03 0.02 -0.04 1.41 1.48 1d3uA1 ASP 166 H 0.07 0.01 -0.38 -0.55 8.40 7.55 1d3uA1 ASP 166 HA 0.05 0.15 0.48 -0.75 4.63 4.56 1d3uA1 ASP 166 HB2 0.05 -0.08 0.10 -0.04 2.71 2.74 1d3uA1 ASP 166 HB3 0.03 0.07 -0.04 -0.04 2.70 2.71 1d3uA1 ALA 167 H -0.07 0.42 -0.10 -0.55 8.40 8.11 1d3uA1 ALA 167 HA -0.13 0.04 0.33 -0.75 4.34 3.83 1d3uA1 ALA 167 HB3 -0.64 0.02 0.02 -0.04 1.41 0.76 1d3uA1 TRP 168 H 0.05 0.56 -0.29 -0.55 7.97 7.74 1d3uA1 TRP 168 HA -0.10 0.01 0.33 -0.75 4.62 4.11 1d3uA1 TRP 168 HB2 -0.08 0.11 0.08 -0.04 3.23 3.30 1d3uA1 TRP 168 HB3 -0.05 0.01 -0.04 -0.04 3.23 3.10 1d3uA1 TRP 168 HD1 -0.14 0.11 -0.14 -0.04 7.22 7.01 1d3uA1 TRP 168 HE1 -0.07 -0.05 -0.06 -0.04 10.20 9.98 1d3uA1 TRP 168 HE3 -0.04 -0.03 -0.03 -0.04 7.59 7.45 1d3uA1 TRP 168 HZ2 -0.01 -0.06 0.02 -0.04 7.44 7.35 1d3uA1 TRP 168 HZ3 -0.01 0.06 -0.13 -0.04 7.13 7.00 1d3uA1 TRP 168 HH2 -0.00 0.28 -0.24 -0.04 7.19 7.18 1d3uA1 GLU 169 H 0.11 0.26 -0.34 -0.55 8.60 8.08 1d3uA1 GLU 169 HA 0.09 0.03 0.48 -0.75 4.29 4.14 1d3uA1 GLU 169 HB2 0.06 0.00 0.20 -0.04 2.09 2.31 1d3uA1 GLU 169 HB3 0.04 0.08 0.20 -0.04 1.99 2.27 1d3uA1 GLU 169 HG2 0.04 0.04 0.00 -0.04 2.34 2.38 1d3uA1 GLU 169 HG3 0.05 -0.03 0.06 -0.04 2.34 2.38 1d3uA1 ALA 170 H 0.01 0.48 -0.08 -0.55 8.40 8.26 1d3uA1 ALA 170 HA 0.04 0.03 0.26 -0.75 4.34 3.92 1d3uA1 ALA 170 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1d3uA1 VAL 171 H -0.06 0.54 -0.18 -0.55 8.24 8.00 1d3uA1 VAL 171 HA -0.03 -0.00 0.34 -0.75 4.13 3.68 1d3uA1 VAL 171 HB -0.15 0.05 0.06 -0.04 2.12 2.04 1d3uA1 VAL 171 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.66 1d3uA1 VAL 171 HG23 -0.29 0.02 -0.11 -0.04 0.95 0.53 1d3uA1 ARG 172 H 0.10 0.60 -0.18 -0.55 8.46 8.43 1d3uA1 ARG 172 HA 0.09 -0.02 0.38 -0.75 4.34 4.04 1d3uA1 ARG 172 HB2 0.14 0.19 0.20 -0.04 1.90 2.39 1d3uA1 ARG 172 HB3 0.08 0.08 0.15 -0.04 1.80 2.06 1d3uA1 ARG 172 HG2 0.06 -0.02 -0.03 -0.04 1.67 1.64 1d3uA1 ARG 172 HG3 0.08 -0.02 0.05 -0.04 1.67 1.74 1d3uA1 ARG 172 HD2 0.05 -0.02 -0.00 -0.04 3.22 3.21 1d3uA1 ARG 172 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.18 1d3uA1 LYS 173 H 0.07 0.57 -0.15 -0.55 8.42 8.35 1d3uA1 LYS 173 HA 0.06 -0.00 0.40 -0.75 4.32 4.02 1d3uA1 LYS 173 HB2 0.10 0.15 0.14 -0.04 1.87 2.22 1d3uA1 LYS 173 HB3 0.18 -0.02 -0.09 -0.04 1.79 1.82 1d3uA1 LYS 173 HG2 0.06 -0.04 0.03 -0.04 1.46 1.47 1d3uA1 LYS 173 HG3 0.05 0.02 0.01 -0.04 1.46 1.50 1d3uA1 LYS 173 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1d3uA1 LYS 173 HD3 0.04 0.03 -0.05 -0.04 1.68 1.66 1d3uA1 LYS 173 HE2 0.00 -0.12 -0.01 -0.04 2.99 2.82 1d3uA1 LYS 173 HE3 0.17 0.06 -0.07 -0.04 2.99 3.10 1d3uA1 LEU 174 H 0.06 0.53 -0.13 -0.55 8.37 8.28 1d3uA1 LEU 174 HA -0.39 0.01 0.36 -0.75 4.35 3.58 1d3uA1 LEU 174 HB2 -0.17 -0.02 0.04 -0.04 1.64 1.45 1d3uA1 LEU 174 HB3 -0.10 0.13 0.15 -0.04 1.64 1.78 1d3uA1 LEU 174 HG -0.26 0.01 -0.36 -0.04 1.64 0.99 1d3uA1 LEU 174 HD13 -0.79 -0.01 -0.04 -0.04 0.93 0.04 1d3uA1 LEU 174 HD23 -0.20 -0.02 -0.11 -0.04 0.89 0.51 1d3uA1 LEU 175 H -0.02 0.72 -0.07 -0.55 8.37 8.45 1d3uA1 LEU 175 HA -0.01 -0.03 0.33 -0.75 4.35 3.89 1d3uA1 LEU 175 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 1d3uA1 LEU 175 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.59 1d3uA1 LEU 175 HG 0.02 0.18 -0.01 -0.04 1.64 1.80 1d3uA1 LEU 175 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 1d3uA1 LEU 175 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1d3uA1 ARG 176 H 0.01 0.60 -0.17 -0.55 8.46 8.35 1d3uA1 ARG 176 HA 0.03 -0.02 0.39 -0.75 4.34 3.98 1d3uA1 ARG 176 HB2 0.03 0.13 0.19 -0.04 1.90 2.21 1d3uA1 ARG 176 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 1d3uA1 ARG 176 HG2 0.03 -0.06 0.04 -0.04 1.67 1.64 1d3uA1 ARG 176 HG3 0.03 0.07 0.07 -0.04 1.67 1.80 1d3uA1 ARG 176 HD2 0.03 -0.00 -0.05 -0.04 3.22 3.16 1d3uA1 ARG 176 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.14 1d3uA1 GLU 177 H -0.04 0.54 -0.16 -0.55 8.60 8.40 1d3uA1 GLU 177 HA -0.00 0.00 0.49 -0.75 4.29 4.03 1d3uA1 GLU 177 HB2 -0.16 0.11 0.17 -0.04 2.09 2.16 1d3uA1 GLU 177 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.90 1d3uA1 GLU 177 HG2 0.04 0.13 0.04 -0.04 2.34 2.51 1d3uA1 GLU 177 HG3 0.09 -0.03 0.01 -0.04 2.34 2.37 1d3uA1 LEU 178 H -0.08 0.61 -0.06 -0.55 8.37 8.30 1d3uA1 LEU 178 HA -0.03 -0.02 0.35 -0.75 4.35 3.89 1d3uA1 LEU 178 HB2 -0.00 0.12 0.10 -0.04 1.64 1.82 1d3uA1 LEU 178 HB3 0.10 -0.09 0.04 -0.04 1.64 1.65 1d3uA1 LEU 178 HG -0.24 0.21 -0.01 -0.04 1.64 1.56 1d3uA1 LEU 178 HD13 -0.32 -0.04 -0.13 -0.04 0.93 0.40 1d3uA1 LEU 178 HD23 -0.24 -0.03 -0.04 -0.04 0.89 0.54 1d3uA1 ASP 179 H 0.03 0.25 -0.74 -0.55 8.40 7.39 1d3uA1 ASP 179 HA 0.08 0.06 0.62 -0.75 4.63 4.64 1d3uA1 ASP 179 HB2 0.05 0.14 0.09 -0.04 2.71 2.95 1d3uA1 ASP 179 HB3 0.07 0.00 -0.02 -0.04 2.70 2.71 1d3uA1 LYS 180 H 0.05 0.45 -0.14 -0.55 8.42 8.22 1d3uA1 LYS 180 HA 0.03 0.00 0.49 -0.75 4.32 4.08 1d3uA1 LYS 180 HB2 0.01 0.04 0.01 -0.04 1.87 1.89 1d3uA1 LYS 180 HB3 -0.04 -0.09 0.11 -0.04 1.79 1.72 1d3uA1 LYS 180 HG2 0.01 0.17 0.21 -0.04 1.46 1.81 1d3uA1 LYS 180 HG3 -0.00 -0.06 0.07 -0.04 1.46 1.42 1d3uA1 LYS 180 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.59 1d3uA1 LYS 180 HD3 0.01 0.03 -0.06 -0.04 1.68 1.62 1d3uA1 LYS 180 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 1d3uA1 LYS 180 HE3 0.01 0.09 -0.11 -0.04 2.99 2.94 1d3uA1 TYR 181 H -0.29 0.24 0.07 -0.55 8.29 7.76 1d3uA1 TYR 181 HA 0.01 0.17 0.30 -0.75 4.56 4.28 1d3uA1 TYR 181 HB2 0.00 -0.06 0.05 -0.04 3.06 3.01 1d3uA1 TYR 181 HB3 0.01 0.21 -0.20 -0.04 2.98 2.96 1d3uA1 TYR 181 HD2 0.00 0.17 -0.06 -0.04 7.15 7.22 1d3uA1 TYR 181 HE2 0.00 -0.01 0.01 -0.04 6.85 6.81