============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 4 1.040 59.541 82.727 1.416 -99.200 -91.000 TRP6 4 1.020 60.715 81.654 3.168 -99.200 -91.000 HIS 8 0.900 75.915 92.760 2.571 -99.200 -91.000 HIS 9 0.900 76.539 93.194 7.114 -99.200 -91.000 TYR 18 0.840 63.317 95.311 18.772 -99.200 -91.000 PHE 28 1.000 67.450 79.424 17.234 -99.200 -91.000 TYR 36 0.840 72.244 80.903 22.152 -99.200 -91.000 HIS 49 0.900 73.932 88.274 1.464 -99.200 -91.000 HIS 50 0.900 71.092 88.836 8.840 -99.200 -91.000 TRP 53 1.040 59.473 89.916 7.179 -99.200 -91.000 TRP6 53 1.020 59.095 91.118 9.188 -99.200 -91.000 TYR 61 0.840 67.236 85.139 10.551 -99.200 -91.000 HIS 70 0.900 82.145 82.087 9.255 -99.200 -91.000 HIS 91 0.900 60.953 69.272 3.913 -99.200 -91.000 TRP 104 1.040 79.170 83.769 -0.785 -99.200 -91.000 TRP6 104 1.020 77.299 83.854 0.649 -99.200 -91.000 TYR 110 0.840 80.038 73.067 9.275 -99.200 -91.000 HIS 116 0.900 66.690 65.872 17.050 -99.200 -91.000 TYR 120 0.840 64.903 68.150 7.724 -99.200 -91.000 TYR 121 0.840 69.647 69.698 8.916 -99.200 -91.000 TYR 124 0.840 66.511 69.495 2.177 -99.200 -91.000 PHE 126 1.000 73.646 70.497 4.144 -99.200 -91.000 TYR 133 0.840 79.636 70.151 17.490 -99.200 -91.000 HIS 140 0.900 73.587 71.108 18.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xebB1 SER 2 HA 0.06 -0.05 0.20 -0.75 4.49 3.94 1xebB1 SER 2 HB2 0.08 -0.01 0.05 -0.04 3.95 4.03 1xebB1 SER 2 HB3 0.13 -0.07 0.08 -0.04 3.93 4.03 1xebB1 LEU 3 H 0.15 0.19 0.12 -0.55 8.37 8.28 1xebB1 LEU 3 HA -0.03 0.16 0.83 -0.75 4.35 4.56 1xebB1 LEU 3 HB2 0.05 -0.04 -0.10 -0.04 1.64 1.51 1xebB1 LEU 3 HB3 -0.12 -0.01 -0.09 -0.04 1.64 1.38 1xebB1 LEU 3 HG -0.49 -0.02 -0.24 -0.04 1.64 0.85 1xebB1 LEU 3 HD13 -0.09 0.02 -0.15 -0.04 0.93 0.66 1xebB1 LEU 3 HD23 -0.20 -0.00 -0.13 -0.04 0.89 0.52 1xebB1 ASP 4 H -0.07 0.70 0.29 -0.55 8.40 8.77 1xebB1 ASP 4 HA 0.10 0.16 0.93 -0.75 4.63 5.07 1xebB1 ASP 4 HB2 0.06 -0.01 0.08 -0.04 2.71 2.80 1xebB1 ASP 4 HB3 0.11 -0.03 0.26 -0.04 2.70 3.01 1xebB1 TRP 5 H 0.34 0.22 0.21 -0.55 7.97 8.20 1xebB1 TRP 5 HA 0.16 0.21 0.98 -0.75 4.62 5.21 1xebB1 TRP 5 HB2 0.08 -0.00 0.07 -0.04 3.23 3.33 1xebB1 TRP 5 HB3 0.09 0.00 -0.03 -0.04 3.23 3.25 1xebB1 TRP 5 HD1 0.07 0.10 -0.03 -0.04 7.22 7.32 1xebB1 TRP 5 HE1 0.06 -0.02 -0.09 -0.04 10.20 10.10 1xebB1 TRP 5 HE3 0.08 -0.04 -0.07 -0.04 7.59 7.51 1xebB1 TRP 5 HZ2 0.05 -0.04 -0.14 -0.04 7.44 7.26 1xebB1 TRP 5 HZ3 0.04 0.01 -0.27 -0.04 7.13 6.87 1xebB1 TRP 5 HH2 0.04 -0.01 -0.21 -0.04 7.19 6.96 1xebB1 THR 6 H 0.39 0.34 0.26 -0.55 8.28 8.73 1xebB1 THR 6 HA 0.20 0.09 0.65 -0.75 4.39 4.58 1xebB1 THR 6 HB 0.13 0.05 0.03 -0.04 4.32 4.50 1xebB1 THR 6 HG23 0.22 0.01 -0.33 -0.04 1.22 1.07 1xebB1 CYS 7 H 0.17 0.21 0.11 -0.55 8.50 8.43 1xebB1 CYS 7 HA 0.22 0.31 0.98 -0.75 4.58 5.34 1xebB1 CYS 7 HB2 0.14 -0.01 -0.05 -0.04 2.97 3.01 1xebB1 CYS 7 HB3 0.13 -0.01 0.13 -0.04 2.97 3.18 1xebB1 LYS 8 H 0.25 0.65 0.24 -0.55 8.42 9.01 1xebB1 LYS 8 HA 0.16 0.22 1.15 -0.75 4.32 5.09 1xebB1 LYS 8 HB2 0.21 0.00 0.02 -0.04 1.87 2.06 1xebB1 LYS 8 HB3 0.14 0.12 -0.16 -0.04 1.79 1.84 1xebB1 LYS 8 HG2 0.11 0.03 -0.13 -0.04 1.46 1.43 1xebB1 LYS 8 HG3 0.15 -0.04 -0.23 -0.04 1.46 1.30 1xebB1 LYS 8 HD2 0.11 -0.09 -0.12 -0.04 1.69 1.55 1xebB1 LYS 8 HD3 0.08 0.11 -0.31 -0.04 1.68 1.52 1xebB1 LYS 8 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 1xebB1 LYS 8 HE3 0.05 -0.04 -0.07 -0.04 2.99 2.89 1xebB1 HIS 9 H 0.07 0.14 0.18 -0.55 8.41 8.26 1xebB1 HIS 9 HA -0.93 0.22 0.52 -0.75 4.63 3.69 1xebB1 HIS 9 HB2 -0.31 0.08 0.13 -0.04 3.26 3.12 1xebB1 HIS 9 HB3 -0.17 -0.08 0.14 -0.04 3.20 3.04 1xebB1 HIS 9 HD2 0.03 0.05 0.04 -0.04 6.97 7.04 1xebB1 HIS 9 HE1 -0.52 0.07 0.02 -0.04 7.75 7.28 1xebB1 HIS 10 H -0.23 0.60 0.25 -0.55 8.41 8.49 1xebB1 HIS 10 HA 0.24 0.02 0.31 -0.75 4.63 4.43 1xebB1 HIS 10 HB2 0.19 -0.06 0.13 -0.04 3.26 3.47 1xebB1 HIS 10 HB3 0.17 0.24 0.21 -0.04 3.20 3.78 1xebB1 HIS 10 HD2 -0.29 0.06 -0.09 -0.04 6.97 6.61 1xebB1 HIS 10 HE1 0.12 -0.00 -0.19 -0.04 7.75 7.63 1xebB1 ALA 11 H 0.05 0.08 -0.37 -0.55 8.40 7.61 1xebB1 ALA 11 HA 0.04 0.08 0.39 -0.75 4.34 4.10 1xebB1 ALA 11 HB3 -0.14 0.00 0.03 -0.04 1.41 1.26 1xebB1 ASP 12 H 0.07 0.53 -0.32 -0.55 8.40 8.13 1xebB1 ASP 12 HA 0.02 0.19 0.80 -0.75 4.63 4.88 1xebB1 ASP 12 HB2 0.05 0.04 0.08 -0.04 2.71 2.84 1xebB1 ASP 12 HB3 0.03 -0.04 0.14 -0.04 2.70 2.78 1xebB1 LEU 13 H 0.09 0.39 -0.33 -0.55 8.37 7.97 1xebB1 LEU 13 HA 0.07 -0.01 0.43 -0.75 4.35 4.09 1xebB1 LEU 13 HB2 0.07 0.13 0.06 -0.04 1.64 1.85 1xebB1 LEU 13 HB3 0.05 -0.04 -0.00 -0.04 1.64 1.60 1xebB1 LEU 13 HG 0.15 0.05 -0.06 -0.04 1.64 1.73 1xebB1 LEU 13 HD13 -0.21 0.00 -0.03 -0.04 0.93 0.65 1xebB1 LEU 13 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 1xebB1 THR 14 H 0.04 0.02 0.17 -0.55 8.28 7.96 1xebB1 THR 14 HA 0.01 0.27 0.73 -0.75 4.39 4.65 1xebB1 THR 14 HB -0.01 -0.09 0.16 -0.04 4.32 4.34 1xebB1 THR 14 HG23 -0.02 0.06 0.02 -0.04 1.22 1.24 1xebB1 LEU 15 H 0.01 0.21 0.14 -0.55 8.37 8.18 1xebB1 LEU 15 HA 0.04 0.14 0.40 -0.75 4.35 4.18 1xebB1 LEU 15 HB2 -0.01 -0.06 0.15 -0.04 1.64 1.69 1xebB1 LEU 15 HB3 -0.00 0.05 0.03 -0.04 1.64 1.67 1xebB1 LEU 15 HG 0.00 -0.00 0.11 -0.04 1.64 1.71 1xebB1 LEU 15 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 1xebB1 LEU 15 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1xebB1 LYS 16 H 0.01 0.12 -0.05 -0.55 8.42 7.94 1xebB1 LYS 16 HA 0.07 0.09 0.33 -0.75 4.32 4.05 1xebB1 LYS 16 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.82 1xebB1 LYS 16 HB3 0.04 0.09 -0.02 -0.04 1.79 1.86 1xebB1 LYS 16 HG2 -0.02 0.08 0.03 -0.04 1.46 1.51 1xebB1 LYS 16 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.40 1xebB1 LYS 16 HD2 -0.06 0.06 0.01 -0.04 1.69 1.66 1xebB1 LYS 16 HD3 -0.04 0.05 0.03 -0.04 1.68 1.67 1xebB1 LYS 16 HE2 -0.03 -0.08 0.05 -0.04 2.99 2.89 1xebB1 LYS 16 HE3 -0.04 0.09 0.04 -0.04 2.99 3.04 1xebB1 GLU 17 H 0.07 0.04 -0.37 -0.55 8.60 7.80 1xebB1 GLU 17 HA 0.38 0.08 0.42 -0.75 4.29 4.42 1xebB1 GLU 17 HB2 0.09 -0.04 0.12 -0.04 2.09 2.23 1xebB1 GLU 17 HB3 0.20 0.09 -0.04 -0.04 1.99 2.19 1xebB1 GLU 17 HG2 0.17 0.08 -0.02 -0.04 2.34 2.54 1xebB1 GLU 17 HG3 -0.03 -0.08 -0.01 -0.04 2.34 2.18 1xebB1 LEU 18 H 0.08 0.50 -0.12 -0.55 8.37 8.28 1xebB1 LEU 18 HA -0.03 0.04 0.33 -0.75 4.35 3.93 1xebB1 LEU 18 HB2 0.05 0.14 0.13 -0.04 1.64 1.92 1xebB1 LEU 18 HB3 0.08 0.01 0.04 -0.04 1.64 1.73 1xebB1 LEU 18 HG 0.00 0.05 -0.04 -0.04 1.64 1.62 1xebB1 LEU 18 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1xebB1 LEU 18 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 1xebB1 TYR 19 H 0.20 0.71 -0.10 -0.55 8.29 8.55 1xebB1 TYR 19 HA -0.01 -0.00 0.34 -0.75 4.56 4.13 1xebB1 TYR 19 HB2 0.01 0.06 0.05 -0.04 3.06 3.14 1xebB1 TYR 19 HB3 0.04 0.08 0.09 -0.04 2.98 3.15 1xebB1 TYR 19 HD2 0.01 0.01 -0.08 -0.04 7.15 7.05 1xebB1 TYR 19 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 1xebB1 ALA 20 H 0.22 0.73 -0.08 -0.55 8.40 8.73 1xebB1 ALA 20 HA 0.05 -0.02 0.39 -0.75 4.34 4.00 1xebB1 ALA 20 HB3 0.23 0.01 0.12 -0.04 1.41 1.73 1xebB1 LEU 21 H -0.03 0.75 -0.07 -0.55 8.37 8.47 1xebB1 LEU 21 HA -0.34 0.01 0.39 -0.75 4.35 3.66 1xebB1 LEU 21 HB2 -0.95 -0.02 0.03 -0.04 1.64 0.66 1xebB1 LEU 21 HB3 -0.17 0.03 0.07 -0.04 1.64 1.52 1xebB1 LEU 21 HG -0.16 0.25 0.13 -0.04 1.64 1.82 1xebB1 LEU 21 HD13 -0.29 -0.03 -0.21 -0.04 0.93 0.36 1xebB1 LEU 21 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.62 1xebB1 LEU 22 H -0.15 0.65 -0.16 -0.55 8.37 8.16 1xebB1 LEU 22 HA -0.14 0.02 0.50 -0.75 4.35 3.98 1xebB1 LEU 22 HB2 -0.19 0.09 0.10 -0.04 1.64 1.60 1xebB1 LEU 22 HB3 -0.15 -0.09 0.03 -0.04 1.64 1.39 1xebB1 LEU 22 HG -0.09 0.17 0.01 -0.04 1.64 1.69 1xebB1 LEU 22 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.73 1xebB1 LEU 22 HD23 -0.06 -0.03 -0.06 -0.04 0.89 0.70 1xebB1 GLN 23 H -0.21 0.57 -0.25 -0.55 8.47 8.03 1xebB1 GLN 23 HA -0.21 -0.01 0.46 -0.75 4.36 3.85 1xebB1 GLN 23 HB2 -0.29 0.11 0.10 -0.04 2.15 2.04 1xebB1 GLN 23 HB3 -0.13 0.12 0.22 -0.04 2.02 2.19 1xebB1 GLN 23 HG2 -0.12 -0.06 0.04 -0.04 2.40 2.22 1xebB1 GLN 23 HG3 -0.09 -0.03 0.00 -0.04 2.39 2.23 1xebB1 GLN 23 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 1xebB1 GLN 23 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 1xebB1 LEU 24 H -0.18 0.70 0.06 -0.55 8.37 8.40 1xebB1 LEU 24 HA -0.15 -0.01 0.42 -0.75 4.35 3.86 1xebB1 LEU 24 HB2 -0.21 0.05 0.06 -0.04 1.64 1.50 1xebB1 LEU 24 HB3 -0.22 0.07 0.04 -0.04 1.64 1.49 1xebB1 LEU 24 HG -0.17 -0.04 -0.41 -0.04 1.64 0.99 1xebB1 LEU 24 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.68 1xebB1 LEU 24 HD23 -0.16 0.05 -0.40 -0.04 0.89 0.34 1xebB1 ARG 25 H -0.15 0.55 -0.24 -0.55 8.46 8.07 1xebB1 ARG 25 HA -0.14 0.02 0.41 -0.75 4.34 3.88 1xebB1 ARG 25 HB2 -0.02 0.10 0.14 -0.04 1.90 2.07 1xebB1 ARG 25 HB3 0.27 -0.07 -0.01 -0.04 1.80 1.95 1xebB1 ARG 25 HG2 0.40 -0.02 0.00 -0.04 1.67 2.01 1xebB1 ARG 25 HG3 -0.09 0.01 0.01 -0.04 1.67 1.56 1xebB1 ARG 25 HD2 0.09 0.00 -0.06 -0.04 3.22 3.21 1xebB1 ARG 25 HD3 -0.27 0.09 -0.13 -0.04 3.22 2.87 1xebB1 THR 26 H -0.07 0.54 -0.23 -0.55 8.28 7.96 1xebB1 THR 26 HA 0.03 -0.00 0.45 -0.75 4.39 4.11 1xebB1 THR 26 HB -0.09 0.13 0.17 -0.04 4.32 4.49 1xebB1 THR 26 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.05 1xebB1 GLU 27 H -0.09 0.57 -0.17 -0.55 8.60 8.35 1xebB1 GLU 27 HA -0.05 -0.02 0.44 -0.75 4.29 3.90 1xebB1 GLU 27 HB2 -0.08 0.07 0.15 -0.04 2.09 2.19 1xebB1 GLU 27 HB3 -0.11 0.17 0.20 -0.04 1.99 2.21 1xebB1 GLU 27 HG2 -0.08 -0.03 -0.14 -0.04 2.34 2.05 1xebB1 GLU 27 HG3 -0.06 -0.03 0.08 -0.04 2.34 2.29 1xebB1 VAL 28 H -0.18 0.44 -0.23 -0.55 8.24 7.72 1xebB1 VAL 28 HA -0.12 0.06 0.79 -0.75 4.13 4.11 1xebB1 VAL 28 HB -0.62 0.03 0.16 -0.04 2.12 1.64 1xebB1 VAL 28 HG13 -0.30 0.00 -0.13 -0.04 0.97 0.50 1xebB1 VAL 28 HG23 -0.20 0.03 0.00 -0.04 0.95 0.74 1xebB1 PHE 29 H -0.32 0.46 0.16 -0.55 8.34 8.09 1xebB1 PHE 29 HA 0.07 0.05 0.40 -0.75 4.62 4.38 1xebB1 PHE 29 HB2 0.16 0.14 0.12 -0.04 3.15 3.53 1xebB1 PHE 29 HB3 0.31 -0.03 0.04 -0.04 3.06 3.33 1xebB1 PHE 29 HD2 0.07 0.00 0.03 -0.04 7.28 7.34 1xebB1 PHE 29 HE2 0.08 0.04 -0.04 -0.04 7.38 7.42 1xebB1 PHE 29 HZ 0.07 0.24 -0.33 -0.04 7.32 7.26 1xebB1 VAL 30 H 0.13 0.28 -0.21 -0.55 8.24 7.89 1xebB1 VAL 30 HA 0.21 0.31 0.95 -0.75 4.13 4.84 1xebB1 VAL 30 HB 0.04 0.18 0.23 -0.04 2.12 2.52 1xebB1 VAL 30 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 1xebB1 VAL 30 HG23 0.05 -0.00 0.05 -0.04 0.95 1.00 1xebB1 VAL 31 H 0.02 0.53 0.07 -0.55 8.24 8.31 1xebB1 VAL 31 HA 0.02 0.09 0.55 -0.75 4.13 4.03 1xebB1 VAL 31 HB -0.02 0.21 0.33 -0.04 2.12 2.60 1xebB1 VAL 31 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1xebB1 VAL 31 HG23 -0.01 0.00 0.00 -0.04 0.95 0.90 1xebB1 GLU 32 H -0.02 0.57 0.28 -0.55 8.60 8.88 1xebB1 GLU 32 HA -0.01 0.04 0.46 -0.75 4.29 4.03 1xebB1 GLU 32 HB2 -0.02 -0.05 0.16 -0.04 2.09 2.14 1xebB1 GLU 32 HB3 -0.03 -0.02 0.22 -0.04 1.99 2.11 1xebB1 GLU 32 HG2 -0.06 0.10 0.28 -0.04 2.34 2.62 1xebB1 GLU 32 HG3 -0.03 0.04 -0.16 -0.04 2.34 2.15 1xebB1 GLN 33 H 0.03 0.31 -0.45 -0.55 8.47 7.82 1xebB1 GLN 33 HA 0.03 0.10 0.66 -0.75 4.36 4.39 1xebB1 GLN 33 HB2 0.11 0.14 -0.02 -0.04 2.15 2.34 1xebB1 GLN 33 HB3 0.07 -0.02 0.06 -0.04 2.02 2.09 1xebB1 GLN 33 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.35 1xebB1 GLN 33 HG3 0.03 -0.03 -0.12 -0.04 2.39 2.23 1xebB1 GLN 33 HE21 0.26 -0.04 -0.04 -0.04 6.97 7.11 1xebB1 GLN 33 HE22 0.05 -0.02 -0.09 -0.04 7.69 7.58 1xebB1 LYS 34 H 0.03 0.33 -0.69 -0.55 8.42 7.53 1xebB1 LYS 34 HA 0.04 0.07 0.38 -0.75 4.32 4.05 1xebB1 LYS 34 HB2 0.02 0.08 -0.02 -0.04 1.87 1.91 1xebB1 LYS 34 HB3 0.02 -0.11 0.18 -0.04 1.79 1.84 1xebB1 LYS 34 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1xebB1 LYS 34 HG3 0.01 0.12 -0.14 -0.04 1.46 1.42 1xebB1 LYS 34 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1xebB1 LYS 34 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 1xebB1 LYS 34 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1xebB1 LYS 34 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1xebB1 CYS 35 H 0.10 0.43 -0.01 -0.55 8.50 8.46 1xebB1 CYS 35 HA 0.07 0.17 0.87 -0.75 4.58 4.93 1xebB1 CYS 35 HB2 0.04 0.16 -0.15 -0.04 2.97 2.98 1xebB1 CYS 35 HB3 0.13 0.22 0.21 -0.04 2.97 3.49 1xebB1 PRO 36 HA 0.07 0.08 0.53 -0.51 4.44 4.61 1xebB1 PRO 36 HB2 0.04 -0.02 0.18 -0.04 2.28 2.44 1xebB1 PRO 36 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1xebB1 PRO 36 HG2 0.05 -0.01 0.07 -0.04 2.03 2.11 1xebB1 PRO 36 HG3 0.03 0.02 0.05 -0.04 2.03 2.10 1xebB1 PRO 36 HD2 0.06 0.17 0.13 -0.04 3.68 4.00 1xebB1 PRO 36 HD3 0.05 0.15 -0.13 -0.04 3.65 3.68 1xebB1 TYR 37 H 0.33 0.55 0.12 -0.55 8.29 8.74 1xebB1 TYR 37 HA -0.00 0.18 0.81 -0.75 4.56 4.79 1xebB1 TYR 37 HB2 -0.01 -0.06 0.02 -0.04 3.06 2.96 1xebB1 TYR 37 HB3 -0.00 0.03 -0.17 -0.04 2.98 2.81 1xebB1 TYR 37 HD2 -0.00 0.17 -0.09 -0.04 7.15 7.20 1xebB1 TYR 37 HE2 0.01 0.02 -0.20 -0.04 6.85 6.64 1xebB1 GLN 38 H 0.02 0.16 0.03 -0.55 8.47 8.13 1xebB1 GLN 38 HA -0.21 0.08 0.50 -0.75 4.36 3.99 1xebB1 GLN 38 HB2 -0.05 0.03 0.05 -0.04 2.15 2.14 1xebB1 GLN 38 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 1xebB1 GLN 38 HG2 -0.04 0.02 -0.05 -0.04 2.40 2.29 1xebB1 GLN 38 HG3 -0.07 -0.07 -0.44 -0.04 2.39 1.77 1xebB1 GLN 38 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.84 1xebB1 GLN 38 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.59 1xebB1 GLU 39 H -0.53 0.41 0.16 -0.55 8.60 8.09 1xebB1 GLU 39 HA -0.57 0.07 0.28 -0.75 4.29 3.32 1xebB1 GLU 39 HB2 -0.34 0.09 0.03 -0.04 2.09 1.82 1xebB1 GLU 39 HB3 -0.20 -0.03 0.07 -0.04 1.99 1.79 1xebB1 GLU 39 HG2 -0.02 0.00 -0.14 -0.04 2.34 2.14 1xebB1 GLU 39 HG3 -0.05 -0.04 -0.28 -0.04 2.34 1.93 1xebB1 VAL 40 H -0.15 0.11 -0.32 -0.55 8.24 7.33 1xebB1 VAL 40 HA -0.04 0.08 0.62 -0.75 4.13 4.03 1xebB1 VAL 40 HB -0.05 0.03 0.16 -0.04 2.12 2.22 1xebB1 VAL 40 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.88 1xebB1 VAL 40 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.83 1xebB1 ASP 41 H -0.01 0.35 -0.05 -0.55 8.40 8.14 1xebB1 ASP 41 HA -0.02 0.19 0.44 -0.75 4.63 4.48 1xebB1 ASP 41 HB2 0.02 0.01 0.12 -0.04 2.71 2.81 1xebB1 ASP 41 HB3 0.02 0.20 0.02 -0.04 2.70 2.90 1xebB1 GLY 42 H 0.00 0.06 -0.34 -0.55 8.43 7.60 1xebB1 GLY 42 HA2 -0.00 0.00 0.25 -0.51 4.01 3.75 1xebB1 GLY 42 HA3 -0.00 0.21 0.45 -0.51 4.01 4.15 1xebB1 LEU 43 H 0.02 0.07 -0.35 -0.55 8.37 7.56 1xebB1 LEU 43 HA 0.02 0.22 0.70 -0.75 4.35 4.53 1xebB1 LEU 43 HB2 0.03 -0.01 -0.07 -0.04 1.64 1.55 1xebB1 LEU 43 HB3 0.05 0.02 0.07 -0.04 1.64 1.74 1xebB1 LEU 43 HG 0.03 0.07 -0.19 -0.04 1.64 1.51 1xebB1 LEU 43 HD13 0.02 0.00 -0.06 -0.04 0.93 0.86 1xebB1 LEU 43 HD23 0.07 0.02 -0.11 -0.04 0.89 0.83 1xebB1 ASP 44 H 0.04 -0.05 -0.25 -0.55 8.40 7.58 1xebB1 ASP 44 HA 0.17 0.19 0.42 -0.75 4.63 4.66 1xebB1 ASP 44 HB2 0.06 -0.07 0.02 -0.04 2.71 2.67 1xebB1 ASP 44 HB3 0.14 0.07 -0.08 -0.04 2.70 2.79 1xebB1 LEU 45 H -0.05 0.07 -0.27 -0.55 8.37 7.58 1xebB1 LEU 45 HA -0.40 0.27 0.91 -0.75 4.35 4.38 1xebB1 LEU 45 HB2 -0.04 0.00 0.08 -0.04 1.64 1.64 1xebB1 LEU 45 HB3 0.03 0.05 0.09 -0.04 1.64 1.77 1xebB1 LEU 45 HG 0.02 -0.13 -0.15 -0.04 1.64 1.33 1xebB1 LEU 45 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 1xebB1 LEU 45 HD23 0.10 0.07 -0.24 -0.04 0.89 0.77 1xebB1 VAL 46 H -0.30 0.28 -0.34 -0.55 8.24 7.32 1xebB1 VAL 46 HA -0.13 0.24 0.95 -0.75 4.13 4.44 1xebB1 VAL 46 HB -0.02 -0.04 0.07 -0.04 2.12 2.08 1xebB1 VAL 46 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 1xebB1 VAL 46 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.78 1xebB1 GLY 47 H 0.09 0.14 0.12 -0.55 8.43 8.23 1xebB1 GLY 47 HA2 0.16 0.05 0.35 -0.51 4.01 4.07 1xebB1 GLY 47 HA3 0.11 -0.05 0.37 -0.51 4.01 3.94 1xebB1 ASP 48 H 0.19 0.04 0.19 -0.55 8.40 8.27 1xebB1 ASP 48 HA -0.01 0.22 1.00 -0.75 4.63 5.09 1xebB1 ASP 48 HB2 0.50 -0.07 0.14 -0.04 2.71 3.23 1xebB1 ASP 48 HB3 0.53 0.05 0.21 -0.04 2.70 3.45 1xebB1 THR 49 H 0.13 0.47 0.10 -0.55 8.28 8.43 1xebB1 THR 49 HA 0.21 0.13 0.74 -0.75 4.39 4.72 1xebB1 THR 49 HB 0.00 0.02 0.21 -0.04 4.32 4.51 1xebB1 THR 49 HG23 0.00 0.13 0.18 -0.04 1.22 1.49 1xebB1 HIS 50 H 0.28 0.41 0.42 -0.55 8.41 8.98 1xebB1 HIS 50 HA 0.01 0.20 1.03 -0.75 4.63 5.11 1xebB1 HIS 50 HB2 0.13 -0.02 0.04 -0.04 3.26 3.37 1xebB1 HIS 50 HB3 0.07 -0.05 -0.17 -0.04 3.20 3.02 1xebB1 HIS 50 HD2 0.05 0.02 -0.33 -0.04 6.97 6.67 1xebB1 HIS 50 HE1 0.13 -0.03 0.01 -0.04 7.75 7.82 1xebB1 HIS 51 H 0.23 0.61 0.28 -0.55 8.41 8.99 1xebB1 HIS 51 HA 0.07 0.21 1.06 -0.75 4.63 5.21 1xebB1 HIS 51 HB2 0.25 -0.06 0.15 -0.04 3.26 3.56 1xebB1 HIS 51 HB3 0.53 0.03 0.04 -0.04 3.20 3.76 1xebB1 HIS 51 HD2 0.15 0.02 -0.13 -0.04 6.97 6.97 1xebB1 HIS 51 HE1 0.16 -0.13 -0.03 -0.04 7.75 7.71 1xebB1 LEU 52 H -0.09 0.67 0.30 -0.55 8.37 8.70 1xebB1 LEU 52 HA 0.23 0.25 0.78 -0.75 4.35 4.86 1xebB1 LEU 52 HB2 0.10 -0.03 -0.04 -0.04 1.64 1.62 1xebB1 LEU 52 HB3 0.04 -0.01 0.13 -0.04 1.64 1.75 1xebB1 LEU 52 HG 0.46 0.05 -0.04 -0.04 1.64 2.06 1xebB1 LEU 52 HD13 0.17 0.01 -0.12 -0.04 0.93 0.94 1xebB1 LEU 52 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.77 1xebB1 ALA 54 HA -0.76 0.11 0.29 -0.75 4.34 3.22 1xebB1 ALA 54 HB3 -1.53 -0.06 0.01 -0.04 1.41 -0.21 1xebB1 TRP 55 H 0.04 0.82 0.40 -0.55 7.97 8.68 1xebB1 TRP 55 HA -0.13 0.28 1.23 -0.75 4.62 5.24 1xebB1 TRP 55 HB2 -0.07 -0.00 0.13 -0.04 3.23 3.25 1xebB1 TRP 55 HB3 -0.06 -0.11 -0.04 -0.04 3.23 2.98 1xebB1 TRP 55 HD1 -0.03 0.10 -0.01 -0.04 7.22 7.24 1xebB1 TRP 55 HE1 0.04 -0.00 -0.09 -0.04 10.20 10.11 1xebB1 TRP 55 HE3 -0.03 -0.05 -0.52 -0.04 7.59 6.95 1xebB1 TRP 55 HZ2 0.01 -0.05 -0.06 -0.04 7.44 7.30 1xebB1 TRP 55 HZ3 -0.01 0.22 -0.29 -0.04 7.13 7.02 1xebB1 TRP 55 HH2 0.01 -0.01 -0.10 -0.04 7.19 7.04 1xebB1 ARG 56 H 0.12 0.67 0.34 -0.55 8.46 9.04 1xebB1 ARG 56 HA 0.06 0.12 0.79 -0.75 4.34 4.56 1xebB1 ARG 56 HB2 -0.01 0.12 0.04 -0.04 1.90 2.01 1xebB1 ARG 56 HB3 -0.03 -0.00 0.02 -0.04 1.80 1.75 1xebB1 ARG 56 HG2 0.02 -0.02 -0.46 -0.04 1.67 1.16 1xebB1 ARG 56 HG3 0.02 -0.03 0.00 -0.04 1.67 1.63 1xebB1 ARG 56 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.07 1xebB1 ARG 56 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 1xebB1 ASP 57 H 0.05 0.20 0.14 -0.55 8.40 8.25 1xebB1 ASP 57 HA 0.05 0.03 0.35 -0.75 4.63 4.31 1xebB1 ASP 57 HB2 0.03 0.08 -0.10 -0.04 2.71 2.68 1xebB1 ASP 57 HB3 0.03 0.02 0.20 -0.04 2.70 2.91 1xebB1 GLY 58 H 0.13 0.03 -0.31 -0.55 8.43 7.74 1xebB1 GLY 58 HA2 0.17 -0.03 0.23 -0.51 4.01 3.87 1xebB1 GLY 58 HA3 0.11 0.07 0.37 -0.51 4.01 4.05 1xebB1 GLN 59 H 0.19 0.73 -0.22 -0.55 8.47 8.62 1xebB1 GLN 59 HA 0.08 0.15 0.96 -0.75 4.36 4.79 1xebB1 GLN 59 HB2 -0.02 0.04 0.03 -0.04 2.15 2.16 1xebB1 GLN 59 HB3 -0.07 -0.01 -0.04 -0.04 2.02 1.85 1xebB1 GLN 59 HG2 0.03 0.00 -0.09 -0.04 2.40 2.31 1xebB1 GLN 59 HG3 0.04 0.18 -0.11 -0.04 2.39 2.47 1xebB1 GLN 59 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1xebB1 GLN 59 HE22 0.01 0.07 -0.02 -0.04 7.69 7.71 1xebB1 LEU 60 H -0.41 0.17 0.11 -0.55 8.37 7.70 1xebB1 LEU 60 HA -1.39 0.18 0.70 -0.75 4.35 3.09 1xebB1 LEU 60 HB2 -1.60 -0.06 0.00 -0.04 1.64 -0.06 1xebB1 LEU 60 HB3 -0.58 -0.03 0.11 -0.04 1.64 1.11 1xebB1 LEU 60 HG -0.62 -0.08 -0.16 -0.04 1.64 0.73 1xebB1 LEU 60 HD13 -0.30 -0.00 -0.31 -0.04 0.93 0.27 1xebB1 LEU 60 HD23 -1.11 0.03 -0.10 -0.04 0.89 -0.32 1xebB1 LEU 61 H -0.44 0.70 0.37 -0.55 8.37 8.45 1xebB1 LEU 61 HA -0.20 0.06 0.90 -0.75 4.35 4.35 1xebB1 LEU 61 HB2 -0.22 0.14 0.06 -0.04 1.64 1.58 1xebB1 LEU 61 HB3 -0.13 -0.08 0.04 -0.04 1.64 1.43 1xebB1 LEU 61 HG -0.15 0.07 -0.09 -0.04 1.64 1.43 1xebB1 LEU 61 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.74 1xebB1 LEU 61 HD23 -0.10 -0.01 -0.19 -0.04 0.89 0.55 1xebB1 ALA 62 H -0.31 0.49 0.31 -0.55 8.40 8.34 1xebB1 ALA 62 HA -0.04 0.17 0.93 -0.75 4.34 4.64 1xebB1 ALA 62 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 1xebB1 TYR 63 H 0.14 0.69 0.44 -0.55 8.29 9.00 1xebB1 TYR 63 HA 0.10 0.40 0.92 -0.75 4.56 5.22 1xebB1 TYR 63 HB2 -0.05 0.06 -0.08 -0.04 3.06 2.95 1xebB1 TYR 63 HB3 -0.02 -0.11 -0.13 -0.04 2.98 2.67 1xebB1 TYR 63 HD2 0.12 0.06 -0.14 -0.04 7.15 7.15 1xebB1 TYR 63 HE2 0.24 -0.07 -0.07 -0.04 6.85 6.92 1xebB1 LEU 64 H -0.74 0.52 0.37 -0.55 8.37 7.97 1xebB1 LEU 64 HA -0.16 0.31 0.46 -0.75 4.35 4.21 1xebB1 LEU 64 HB2 -0.03 0.00 0.09 -0.04 1.64 1.66 1xebB1 LEU 64 HB3 0.01 0.03 -0.09 -0.04 1.64 1.55 1xebB1 LEU 64 HG -0.01 -0.06 -0.05 -0.04 1.64 1.48 1xebB1 LEU 64 HD13 -0.04 -0.01 -0.46 -0.04 0.93 0.38 1xebB1 LEU 64 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1xebB1 ARG 65 H -0.10 0.69 0.30 -0.55 8.46 8.80 1xebB1 ARG 65 HA -0.16 0.21 1.17 -0.75 4.34 4.80 1xebB1 ARG 65 HB2 0.21 -0.03 -0.07 -0.04 1.90 1.98 1xebB1 ARG 65 HB3 0.07 -0.02 0.01 -0.04 1.80 1.81 1xebB1 ARG 65 HG2 -0.02 -0.03 -0.36 -0.04 1.67 1.22 1xebB1 ARG 65 HG3 -0.12 0.14 -0.01 -0.04 1.67 1.64 1xebB1 ARG 65 HD2 0.09 0.03 -0.19 -0.04 3.22 3.11 1xebB1 ARG 65 HD3 0.26 -0.03 -0.12 -0.04 3.22 3.29 1xebB1 LEU 66 H -0.02 0.66 0.33 -0.55 8.37 8.79 1xebB1 LEU 66 HA 0.00 0.37 1.12 -0.75 4.35 5.08 1xebB1 LEU 66 HB2 0.26 -0.11 0.15 -0.04 1.64 1.90 1xebB1 LEU 66 HB3 0.24 0.06 -0.04 -0.04 1.64 1.85 1xebB1 LEU 66 HG 0.06 0.03 -0.23 -0.04 1.64 1.47 1xebB1 LEU 66 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.81 1xebB1 LEU 66 HD23 0.21 0.03 -0.09 -0.04 0.89 0.99 1xebB1 LEU 67 H -0.11 0.83 0.33 -0.55 8.37 8.88 1xebB1 LEU 67 HA -0.01 0.03 0.80 -0.75 4.35 4.42 1xebB1 LEU 67 HB2 -0.25 0.06 0.18 -0.04 1.64 1.58 1xebB1 LEU 67 HB3 -0.34 0.07 0.00 -0.04 1.64 1.34 1xebB1 LEU 67 HG 0.09 -0.00 0.02 -0.04 1.64 1.70 1xebB1 LEU 67 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1xebB1 LEU 67 HD23 -0.35 -0.01 -0.07 -0.04 0.89 0.42 1xebB1 ASP 68 H 0.03 0.03 0.07 -0.55 8.40 7.98 1xebB1 ASP 68 HA -1.14 0.22 0.39 -0.75 4.63 3.34 1xebB1 ASP 68 HB2 0.11 0.07 0.08 -0.04 2.71 2.93 1xebB1 ASP 68 HB3 0.33 0.14 -0.04 -0.04 2.70 3.09 1xebB1 PRO 69 HA -0.17 0.28 0.46 -0.51 4.44 4.50 1xebB1 PRO 69 HB2 -0.15 -0.01 -0.17 -0.04 2.28 1.90 1xebB1 PRO 69 HB3 -0.30 0.13 -0.42 -0.04 2.02 1.39 1xebB1 PRO 69 HG2 -0.22 -0.03 0.02 -0.04 2.03 1.75 1xebB1 PRO 69 HG3 -0.51 0.17 -0.02 -0.04 2.03 1.63 1xebB1 PRO 69 HD2 -1.36 0.07 0.17 -0.04 3.68 2.52 1xebB1 PRO 69 HD3 -1.90 0.23 0.10 -0.04 3.65 2.04 1xebB1 VAL 70 H -0.06 0.16 -0.10 -0.55 8.24 7.68 1xebB1 VAL 70 HA -0.05 0.14 0.53 -0.75 4.13 4.00 1xebB1 VAL 70 HB -0.00 0.04 0.11 -0.04 2.12 2.22 1xebB1 VAL 70 HG13 0.05 0.01 0.02 -0.04 0.97 1.02 1xebB1 VAL 70 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 1xebB1 ARG 71 H -0.13 0.14 -0.43 -0.55 8.46 7.49 1xebB1 ARG 71 HA -0.21 0.17 0.72 -0.75 4.34 4.26 1xebB1 ARG 71 HB2 -0.22 0.04 0.00 -0.04 1.90 1.68 1xebB1 ARG 71 HB3 -0.49 0.03 0.07 -0.04 1.80 1.37 1xebB1 ARG 71 HG2 -0.11 0.05 -0.00 -0.04 1.67 1.56 1xebB1 ARG 71 HG3 -0.07 -0.06 -0.16 -0.04 1.67 1.34 1xebB1 ARG 71 HD2 0.00 -0.10 -0.05 -0.04 3.22 3.02 1xebB1 ARG 71 HD3 -0.05 0.06 -0.07 -0.04 3.22 3.12 1xebB1 HIS 72 H -0.15 0.15 -0.49 -0.55 8.41 7.39 1xebB1 HIS 72 HA -0.10 0.17 0.81 -0.75 4.63 4.75 1xebB1 HIS 72 HB2 -0.16 0.24 0.08 -0.04 3.26 3.38 1xebB1 HIS 72 HB3 -0.15 -0.03 0.10 -0.04 3.20 3.08 1xebB1 HIS 72 HD2 -0.13 0.20 -0.23 -0.04 6.97 6.76 1xebB1 HIS 72 HE1 -0.06 -0.05 -0.04 -0.04 7.75 7.56 1xebB1 GLU 73 H -0.09 0.14 -0.19 -0.55 8.60 7.91 1xebB1 GLU 73 HA -0.06 0.01 0.30 -0.75 4.29 3.79 1xebB1 GLU 73 HB2 -0.07 0.10 -0.14 -0.04 2.09 1.94 1xebB1 GLU 73 HB3 -0.05 0.01 0.13 -0.04 1.99 2.03 1xebB1 GLU 73 HG2 -0.06 -0.00 -0.04 -0.04 2.34 2.20 1xebB1 GLU 73 HG3 -0.06 0.01 0.00 -0.04 2.34 2.24 1xebB1 GLY 74 H -0.06 0.39 -0.08 -0.55 8.43 8.13 1xebB1 GLY 74 HA2 -0.05 -0.07 0.25 -0.51 4.01 3.63 1xebB1 GLY 74 HA3 -0.03 0.06 0.50 -0.51 4.01 4.03 1xebB1 GLN 75 H -0.07 0.37 -0.20 -0.55 8.47 8.02 1xebB1 GLN 75 HA -0.05 0.33 0.87 -0.75 4.36 4.76 1xebB1 GLN 75 HB2 -0.07 -0.02 -0.08 -0.04 2.15 1.94 1xebB1 GLN 75 HB3 0.03 -0.03 -0.17 -0.04 2.02 1.81 1xebB1 GLN 75 HG2 -0.01 0.12 -0.38 -0.04 2.40 2.09 1xebB1 GLN 75 HG3 -0.06 0.12 -0.31 -0.04 2.39 2.11 1xebB1 GLN 75 HE21 -0.23 -0.07 -0.09 -0.04 6.97 6.54 1xebB1 GLN 75 HE22 -0.23 0.02 -0.12 -0.04 7.69 7.33 1xebB1 VAL 76 H -0.10 0.63 0.22 -0.55 8.24 8.44 1xebB1 VAL 76 HA -0.42 0.16 0.69 -0.75 4.13 3.80 1xebB1 VAL 76 HB -0.85 -0.03 0.05 -0.04 2.12 1.25 1xebB1 VAL 76 HG13 -0.10 0.06 -0.00 -0.04 0.97 0.89 1xebB1 VAL 76 HG23 -0.00 -0.04 -0.17 -0.04 0.95 0.70 1xebB1 VAL 77 H -0.22 0.41 0.25 -0.55 8.24 8.13 1xebB1 VAL 77 HA 0.02 0.29 1.09 -0.75 4.13 4.78 1xebB1 VAL 77 HB -0.30 -0.13 0.10 -0.04 2.12 1.74 1xebB1 VAL 77 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 1xebB1 VAL 77 HG23 -0.24 0.03 -0.13 -0.04 0.95 0.57 1xebB1 ILE 78 H -0.00 0.77 0.40 -0.55 8.25 8.86 1xebB1 ILE 78 HA -0.03 0.30 1.09 -0.75 4.18 4.79 1xebB1 ILE 78 HB -0.07 0.01 0.12 -0.04 1.89 1.92 1xebB1 ILE 78 HG12 0.03 0.02 -0.06 -0.04 1.49 1.43 1xebB1 ILE 78 HG13 0.04 0.01 -0.21 -0.04 1.21 1.01 1xebB1 ILE 78 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.66 1xebB1 ILE 78 HD13 0.09 -0.00 -0.17 -0.04 0.88 0.76 1xebB1 GLY 79 H -0.03 0.66 0.35 -0.55 8.43 8.86 1xebB1 GLY 79 HA2 -0.05 0.12 0.74 -0.51 4.01 4.31 1xebB1 GLY 79 HA3 -0.04 0.02 0.29 -0.51 4.01 3.78 1xebB1 ARG 80 H -0.06 0.17 0.16 -0.55 8.46 8.17 1xebB1 ARG 80 HA -0.06 0.07 0.32 -0.75 4.34 3.91 1xebB1 ARG 80 HB2 0.28 0.07 -0.08 -0.04 1.90 2.14 1xebB1 ARG 80 HB3 0.48 0.02 0.15 -0.04 1.80 2.41 1xebB1 ARG 80 HG2 0.04 -0.06 -0.11 -0.04 1.67 1.51 1xebB1 ARG 80 HG3 0.18 0.00 -0.05 -0.04 1.67 1.77 1xebB1 ARG 80 HD2 -0.04 0.02 0.03 -0.04 3.22 3.19 1xebB1 ARG 80 HD3 -0.34 0.00 0.06 -0.04 3.22 2.90 1xebB1 VAL 81 H 0.12 0.01 -0.17 -0.55 8.24 7.65 1xebB1 VAL 81 HA 0.12 0.18 0.68 -0.75 4.13 4.36 1xebB1 VAL 81 HB 0.11 -0.05 0.10 -0.04 2.12 2.24 1xebB1 VAL 81 HG13 0.08 0.01 -0.06 -0.04 0.97 0.96 1xebB1 VAL 81 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.84 1xebB1 VAL 82 H 0.17 0.76 0.48 -0.55 8.24 9.10 1xebB1 VAL 82 HA 0.03 0.08 0.69 -0.75 4.13 4.18 1xebB1 VAL 82 HB -0.08 0.02 -0.36 -0.04 2.12 1.67 1xebB1 VAL 82 HG13 0.15 0.04 -0.17 -0.04 0.97 0.95 1xebB1 VAL 82 HG23 -0.34 -0.01 -0.07 -0.04 0.95 0.49 1xebB1 SER 83 H -0.08 0.28 0.18 -0.55 8.46 8.29 1xebB1 SER 83 HA -0.05 0.26 0.85 -0.75 4.49 4.80 1xebB1 SER 83 HB2 -0.03 0.09 -0.00 -0.04 3.95 3.97 1xebB1 SER 83 HB3 0.01 0.00 -0.15 -0.04 3.93 3.75 1xebB1 SER 84 H -0.10 0.85 0.32 -0.55 8.46 8.99 1xebB1 SER 84 HA -0.10 0.03 0.50 -0.75 4.49 4.16 1xebB1 SER 84 HB2 -0.12 0.19 0.23 -0.04 3.95 4.21 1xebB1 SER 84 HB3 -0.09 -0.06 0.18 -0.04 3.93 3.93 1xebB1 SER 85 H -0.07 0.16 0.21 -0.55 8.46 8.20 1xebB1 SER 85 HA -0.05 0.11 0.40 -0.75 4.49 4.19 1xebB1 SER 85 HB2 -0.06 0.03 0.19 -0.04 3.95 4.07 1xebB1 SER 85 HB3 -0.04 -0.05 0.12 -0.04 3.93 3.91 1xebB1 ALA 86 H -0.05 0.02 -0.21 -0.55 8.40 7.62 1xebB1 ALA 86 HA -0.02 0.10 0.41 -0.75 4.34 4.07 1xebB1 ALA 86 HB3 -0.03 -0.00 0.03 -0.04 1.41 1.37 1xebB1 ALA 87 H -0.04 0.15 -0.34 -0.55 8.40 7.62 1xebB1 ALA 87 HA -0.02 0.22 0.80 -0.75 4.34 4.58 1xebB1 ALA 87 HB3 -0.04 -0.03 0.04 -0.04 1.41 1.34 1xebB1 ARG 88 H -0.03 0.27 -0.41 -0.55 8.46 7.73 1xebB1 ARG 88 HA -0.02 0.04 0.18 -0.75 4.34 3.78 1xebB1 ARG 88 HB2 -0.04 0.08 -0.12 -0.04 1.90 1.79 1xebB1 ARG 88 HB3 -0.03 0.09 0.07 -0.04 1.80 1.89 1xebB1 ARG 88 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.61 1xebB1 ARG 88 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.55 1xebB1 ARG 88 HD2 -0.04 -0.00 0.01 -0.04 3.22 3.15 1xebB1 ARG 88 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1xebB1 GLN 90 HA -0.01 -0.07 0.35 -0.75 4.36 3.87 1xebB1 GLN 90 HB2 0.06 0.03 0.01 -0.04 2.15 2.21 1xebB1 GLN 90 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.05 1xebB1 GLN 90 HG2 0.01 0.05 -0.11 -0.04 2.40 2.31 1xebB1 GLN 90 HG3 0.01 0.03 -0.02 -0.04 2.39 2.37 1xebB1 GLN 90 HE21 -0.03 -0.03 0.03 -0.04 6.97 6.89 1xebB1 GLN 90 HE22 -0.01 0.10 -0.35 -0.04 7.69 7.39 1xebB1 GLY 91 H 0.08 0.34 0.16 -0.55 8.43 8.47 1xebB1 GLY 91 HA2 0.27 0.10 0.53 -0.51 4.01 4.40 1xebB1 GLY 91 HA3 0.14 0.08 0.33 -0.51 4.01 4.05 1xebB1 LEU 92 H 0.08 0.21 -0.23 -0.55 8.37 7.88 1xebB1 LEU 92 HA 0.20 0.08 0.32 -0.75 4.35 4.19 1xebB1 LEU 92 HB2 0.07 0.11 0.03 -0.04 1.64 1.81 1xebB1 LEU 92 HB3 0.07 -0.00 -0.11 -0.04 1.64 1.56 1xebB1 LEU 92 HG 0.10 0.00 -0.04 -0.04 1.64 1.66 1xebB1 LEU 92 HD13 0.01 0.12 -0.11 -0.04 0.93 0.91 1xebB1 LEU 92 HD23 0.24 -0.02 -0.06 -0.04 0.89 1.01 1xebB1 GLY 93 H 0.01 0.15 -0.33 -0.55 8.43 7.71 1xebB1 GLY 93 HA2 0.04 0.04 0.33 -0.51 4.01 3.90 1xebB1 GLY 93 HA3 -0.06 0.07 0.23 -0.51 4.01 3.73 1xebB1 HIS 94 H 0.00 0.23 -0.36 -0.55 8.41 7.74 1xebB1 HIS 94 HA 0.18 0.07 0.42 -0.75 4.63 4.55 1xebB1 HIS 94 HB2 0.11 0.06 0.15 -0.04 3.26 3.54 1xebB1 HIS 94 HB3 0.13 -0.01 0.02 -0.04 3.20 3.30 1xebB1 HIS 94 HD2 0.10 -0.06 -0.04 -0.04 6.97 6.92 1xebB1 HIS 94 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 1xebB1 GLN 95 H 0.17 0.54 -0.13 -0.55 8.47 8.50 1xebB1 GLN 95 HA -0.00 -0.02 0.37 -0.75 4.36 3.95 1xebB1 GLN 95 HB2 0.29 0.08 0.14 -0.04 2.15 2.62 1xebB1 GLN 95 HB3 0.14 -0.08 -0.04 -0.04 2.02 2.01 1xebB1 GLN 95 HG2 0.15 0.15 0.01 -0.04 2.40 2.68 1xebB1 GLN 95 HG3 0.22 -0.15 -0.24 -0.04 2.39 2.18 1xebB1 GLN 95 HE21 0.21 -0.01 -0.05 -0.04 6.97 7.08 1xebB1 GLN 95 HE22 0.24 -0.03 -0.10 -0.04 7.69 7.76 1xebB1 LEU 96 H 0.14 0.72 -0.22 -0.55 8.37 8.46 1xebB1 LEU 96 HA 0.03 -0.03 0.19 -0.75 4.35 3.78 1xebB1 LEU 96 HB2 0.12 0.16 0.12 -0.04 1.64 2.00 1xebB1 LEU 96 HB3 0.09 -0.08 0.05 -0.04 1.64 1.66 1xebB1 LEU 96 HG 0.39 0.01 -0.08 -0.04 1.64 1.91 1xebB1 LEU 96 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.92 1xebB1 LEU 96 HD23 0.32 -0.02 -0.17 -0.04 0.89 0.97 1xebB1 GLU 98 HA 0.08 -0.08 0.34 -0.75 4.29 3.87 1xebB1 GLU 98 HB2 0.08 0.04 0.11 -0.04 2.09 2.29 1xebB1 GLU 98 HB3 -0.05 0.08 0.06 -0.04 1.99 2.03 1xebB1 GLU 98 HG2 -0.03 -0.09 -0.21 -0.04 2.34 1.97 1xebB1 GLU 98 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1xebB1 ARG 99 H -0.18 0.63 -0.68 -0.55 8.46 7.69 1xebB1 ARG 99 HA -0.14 -0.02 0.48 -0.75 4.34 3.90 1xebB1 ARG 99 HB2 -0.39 0.18 0.08 -0.04 1.90 1.73 1xebB1 ARG 99 HB3 -0.25 -0.12 -0.00 -0.04 1.80 1.39 1xebB1 ARG 99 HG2 -0.43 -0.10 -0.01 -0.04 1.67 1.09 1xebB1 ARG 99 HG3 -0.46 0.09 -0.00 -0.04 1.67 1.25 1xebB1 ARG 99 HD2 -2.09 0.12 -0.15 -0.04 3.22 1.06 1xebB1 ARG 99 HD3 -1.67 -0.11 -0.08 -0.04 3.22 1.33 1xebB1 ALA 100 H -0.04 0.59 0.23 -0.55 8.40 8.63 1xebB1 ALA 100 HA 0.03 0.00 0.40 -0.75 4.34 4.01 1xebB1 ALA 100 HB3 0.02 0.02 -0.03 -0.04 1.41 1.39 1xebB1 LEU 101 H 0.03 0.22 -0.22 -0.55 8.37 7.85 1xebB1 LEU 101 HA 0.07 0.05 0.37 -0.75 4.35 4.09 1xebB1 LEU 101 HB2 0.07 0.12 0.11 -0.04 1.64 1.90 1xebB1 LEU 101 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.62 1xebB1 LEU 101 HG 0.09 -0.01 -0.00 -0.04 1.64 1.68 1xebB1 LEU 101 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.92 1xebB1 LEU 101 HD23 0.19 0.03 0.02 -0.04 0.89 1.09 1xebB1 GLN 102 H -0.00 0.54 -0.21 -0.55 8.47 8.25 1xebB1 GLN 102 HA -0.00 0.01 0.38 -0.75 4.36 3.99 1xebB1 GLN 102 HB2 -0.03 0.15 0.12 -0.04 2.15 2.34 1xebB1 GLN 102 HB3 -0.04 0.07 0.12 -0.04 2.02 2.13 1xebB1 GLN 102 HG2 -0.03 -0.03 -0.10 -0.04 2.40 2.19 1xebB1 GLN 102 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 1xebB1 GLN 102 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.85 1xebB1 GLN 102 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 1xebB1 ALA 103 H -0.00 0.69 -0.11 -0.55 8.40 8.43 1xebB1 ALA 103 HA -0.05 -0.03 0.37 -0.75 4.34 3.88 1xebB1 ALA 103 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1xebB1 ALA 104 H 0.08 0.67 -0.20 -0.55 8.40 8.40 1xebB1 ALA 104 HA 0.39 -0.05 0.31 -0.75 4.34 4.24 1xebB1 ALA 104 HB3 0.16 0.04 0.04 -0.04 1.41 1.61 1xebB1 GLU 105 H 0.05 0.58 -0.22 -0.55 8.60 8.47 1xebB1 GLU 105 HA 0.06 -0.01 0.33 -0.75 4.29 3.91 1xebB1 GLU 105 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1xebB1 GLU 105 HB3 0.01 0.12 0.16 -0.04 1.99 2.24 1xebB1 GLU 105 HG2 -0.00 0.00 -0.23 -0.04 2.34 2.06 1xebB1 GLU 105 HG3 0.01 -0.10 0.04 -0.04 2.34 2.25 1xebB1 ARG 106 H -0.04 0.55 -0.08 -0.55 8.46 8.33 1xebB1 ARG 106 HA -0.06 0.02 0.47 -0.75 4.34 4.02 1xebB1 ARG 106 HB2 -0.07 -0.08 0.10 -0.04 1.90 1.81 1xebB1 ARG 106 HB3 -0.05 0.03 0.11 -0.04 1.80 1.84 1xebB1 ARG 106 HG2 -0.10 0.01 0.08 -0.04 1.67 1.62 1xebB1 ARG 106 HG3 -0.19 0.09 -0.23 -0.04 1.67 1.30 1xebB1 ARG 106 HD2 -0.08 -0.03 -0.04 -0.04 3.22 3.03 1xebB1 ARG 106 HD3 -0.05 -0.04 -0.02 -0.04 3.22 3.07 1xebB1 LEU 107 H -0.24 0.63 -0.17 -0.55 8.37 8.04 1xebB1 LEU 107 HA -0.53 0.06 0.66 -0.75 4.35 3.78 1xebB1 LEU 107 HB2 -1.00 0.12 0.05 -0.04 1.64 0.77 1xebB1 LEU 107 HB3 -2.36 -0.08 -0.01 -0.04 1.64 -0.85 1xebB1 LEU 107 HG -0.47 0.02 -0.02 -0.04 1.64 1.13 1xebB1 LEU 107 HD13 -1.03 -0.02 -0.10 -0.04 0.93 -0.27 1xebB1 LEU 107 HD23 -0.54 -0.01 -0.01 -0.04 0.89 0.29 1xebB1 TRP 108 H 0.01 0.64 -0.12 -0.55 7.97 7.95 1xebB1 TRP 108 HA -0.00 0.10 0.74 -0.75 4.62 4.71 1xebB1 TRP 108 HB2 -0.01 0.08 0.12 -0.04 3.23 3.38 1xebB1 TRP 108 HB3 0.01 -0.04 0.14 -0.04 3.23 3.29 1xebB1 TRP 108 HD1 0.02 -0.02 0.05 -0.04 7.22 7.23 1xebB1 TRP 108 HE1 0.05 -0.11 0.02 -0.04 10.20 10.12 1xebB1 TRP 108 HE3 -0.03 0.11 -0.01 -0.04 7.59 7.62 1xebB1 TRP 108 HZ2 0.09 0.03 0.00 -0.04 7.44 7.53 1xebB1 TRP 108 HZ3 -0.07 -0.03 -0.15 -0.04 7.13 6.84 1xebB1 TRP 108 HH2 -0.00 0.01 -0.09 -0.04 7.19 7.06 1xebB1 LEU 109 H 0.02 0.16 -0.11 -0.55 8.37 7.90 1xebB1 LEU 109 HA 0.05 0.01 0.47 -0.75 4.35 4.13 1xebB1 LEU 109 HB2 0.00 0.11 0.15 -0.04 1.64 1.87 1xebB1 LEU 109 HB3 0.03 -0.07 0.09 -0.04 1.64 1.65 1xebB1 LEU 109 HG 0.02 0.00 -0.24 -0.04 1.64 1.39 1xebB1 LEU 109 HD13 0.01 -0.03 0.05 -0.04 0.93 0.92 1xebB1 LEU 109 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.82 1xebB1 ASP 110 H 0.05 0.08 0.18 -0.55 8.40 8.15 1xebB1 ASP 110 HA 0.03 -0.01 0.34 -0.75 4.63 4.23 1xebB1 ASP 110 HB2 0.04 0.28 0.05 -0.04 2.71 3.04 1xebB1 ASP 110 HB3 0.03 -0.04 0.20 -0.04 2.70 2.85 1xebB1 THR 111 H 0.11 0.54 -0.17 -0.55 8.28 8.20 1xebB1 THR 111 HA 0.04 0.11 0.77 -0.75 4.39 4.54 1xebB1 THR 111 HB 0.13 -0.02 0.13 -0.04 4.32 4.52 1xebB1 THR 111 HG23 -0.06 0.04 -0.10 -0.04 1.22 1.06 1xebB1 PRO 112 HA -0.01 0.11 0.62 -0.51 4.44 4.65 1xebB1 PRO 112 HB2 0.02 -0.04 -0.03 -0.04 2.28 2.19 1xebB1 PRO 112 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 1xebB1 PRO 112 HG2 0.00 0.12 0.18 -0.04 2.03 2.29 1xebB1 PRO 112 HG3 0.00 -0.05 0.10 -0.04 2.03 2.05 1xebB1 PRO 112 HD2 0.01 0.07 0.37 -0.04 3.68 4.09 1xebB1 PRO 112 HD3 0.01 0.21 0.21 -0.04 3.65 4.03 1xebB1 VAL 113 H -0.03 0.53 0.38 -0.55 8.24 8.57 1xebB1 VAL 113 HA 0.05 0.25 1.03 -0.75 4.13 4.70 1xebB1 VAL 113 HB 0.00 -0.07 0.13 -0.04 2.12 2.14 1xebB1 VAL 113 HG13 0.20 -0.02 -0.14 -0.04 0.97 0.97 1xebB1 VAL 113 HG23 0.06 0.01 -0.08 -0.04 0.95 0.90 1xebB1 TYR 114 H 0.15 0.77 0.36 -0.55 8.29 9.02 1xebB1 TYR 114 HA 0.15 0.17 1.01 -0.75 4.56 5.13 1xebB1 TYR 114 HB2 0.01 0.05 -0.11 -0.04 3.06 2.97 1xebB1 TYR 114 HB3 -0.03 0.02 -0.05 -0.04 2.98 2.87 1xebB1 TYR 114 HD2 -0.02 0.01 -0.24 -0.04 7.15 6.86 1xebB1 TYR 114 HE2 -0.00 -0.05 -0.15 -0.04 6.85 6.60 1xebB1 LEU 115 H -0.86 0.32 0.26 -0.55 8.37 7.55 1xebB1 LEU 115 HA -0.18 0.17 0.69 -0.75 4.35 4.28 1xebB1 LEU 115 HB2 -0.38 0.11 0.13 -0.04 1.64 1.46 1xebB1 LEU 115 HB3 -0.36 0.01 -0.28 -0.04 1.64 0.98 1xebB1 LEU 115 HG -1.17 0.02 -0.14 -0.04 1.64 0.31 1xebB1 LEU 115 HD13 -0.80 -0.01 -0.09 -0.04 0.93 -0.01 1xebB1 LEU 115 HD23 -1.00 -0.02 -0.38 -0.04 0.89 -0.56 1xebB1 SER 116 H -0.15 0.26 0.15 -0.55 8.46 8.17 1xebB1 SER 116 HA -0.05 0.14 0.73 -0.75 4.49 4.56 1xebB1 SER 116 HB2 0.15 0.01 0.01 -0.04 3.95 4.08 1xebB1 SER 116 HB3 0.02 -0.02 0.19 -0.04 3.93 4.08 1xebB1 ALA 117 H -0.18 0.62 0.21 -0.55 8.40 8.52 1xebB1 ALA 117 HA -0.17 0.14 0.81 -0.75 4.34 4.36 1xebB1 ALA 117 HB3 -0.24 0.04 -0.07 -0.04 1.41 1.10 1xebB1 GLN 118 H -0.18 0.16 0.13 -0.55 8.47 8.03 1xebB1 GLN 118 HA -0.84 0.17 0.55 -0.75 4.36 3.50 1xebB1 GLN 118 HB2 -0.46 -0.05 0.15 -0.04 2.15 1.75 1xebB1 GLN 118 HB3 -0.35 -0.02 0.05 -0.04 2.02 1.66 1xebB1 GLN 118 HG2 -0.52 0.08 -0.00 -0.04 2.40 1.91 1xebB1 GLN 118 HG3 -0.20 0.00 0.07 -0.04 2.39 2.22 1xebB1 GLN 118 HE21 0.09 0.03 0.01 -0.04 6.97 7.05 1xebB1 GLN 118 HE22 0.04 0.00 0.03 -0.04 7.69 7.72 1xebB1 ALA 119 H -0.28 0.80 0.43 -0.55 8.40 8.81 1xebB1 ALA 119 HA -0.12 0.04 0.22 -0.75 4.34 3.72 1xebB1 ALA 119 HB3 -0.09 0.01 -0.07 -0.04 1.41 1.22 1xebB1 HIS 120 H -0.10 0.14 -0.24 -0.55 8.41 7.67 1xebB1 HIS 120 HA -0.04 0.07 0.38 -0.75 4.63 4.29 1xebB1 HIS 120 HB2 -0.05 0.02 0.09 -0.04 3.26 3.28 1xebB1 HIS 120 HB3 -0.06 0.01 0.08 -0.04 3.20 3.20 1xebB1 HIS 120 HD2 -0.11 0.02 -0.00 -0.04 6.97 6.83 1xebB1 HIS 120 HE1 -0.10 0.01 -0.06 -0.04 7.75 7.56 1xebB1 LEU 121 H -0.52 0.46 -0.46 -0.55 8.37 7.30 1xebB1 LEU 121 HA -0.06 0.17 0.96 -0.75 4.35 4.67 1xebB1 LEU 121 HB2 -0.28 -0.06 0.19 -0.04 1.64 1.44 1xebB1 LEU 121 HB3 -0.20 0.05 -0.01 -0.04 1.64 1.45 1xebB1 LEU 121 HG -0.96 -0.05 -0.01 -0.04 1.64 0.58 1xebB1 LEU 121 HD13 -0.09 0.10 0.04 -0.04 0.93 0.93 1xebB1 LEU 121 HD23 -0.29 0.01 0.01 -0.04 0.89 0.58 1xebB1 GLN 122 H -0.03 0.40 -0.26 -0.55 8.47 8.04 1xebB1 GLN 122 HA 0.10 0.11 0.46 -0.75 4.36 4.27 1xebB1 GLN 122 HB2 -0.01 0.09 0.07 -0.04 2.15 2.25 1xebB1 GLN 122 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1xebB1 GLN 122 HG2 0.05 -0.02 -0.21 -0.04 2.40 2.17 1xebB1 GLN 122 HG3 0.04 0.01 -0.03 -0.04 2.39 2.37 1xebB1 GLN 122 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1xebB1 GLN 122 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 1xebB1 ALA 123 H 0.03 0.16 -0.09 -0.55 8.40 7.95 1xebB1 ALA 123 HA 0.05 0.13 0.44 -0.75 4.34 4.20 1xebB1 ALA 123 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1xebB1 TYR 124 H 0.09 0.09 -0.47 -0.55 8.29 7.45 1xebB1 TYR 124 HA -0.02 0.09 0.44 -0.75 4.56 4.31 1xebB1 TYR 124 HB2 -0.13 -0.03 0.05 -0.04 3.06 2.90 1xebB1 TYR 124 HB3 -0.35 0.18 0.07 -0.04 2.98 2.83 1xebB1 TYR 124 HD2 -0.76 0.00 -0.15 -0.04 7.15 6.20 1xebB1 TYR 124 HE2 -0.32 0.01 -0.09 -0.04 6.85 6.41 1xebB1 TYR 125 H 0.07 0.25 -0.27 -0.55 8.29 7.79 1xebB1 TYR 125 HA 0.09 0.11 0.47 -0.75 4.56 4.48 1xebB1 TYR 125 HB2 -0.03 0.09 0.02 -0.04 3.06 3.09 1xebB1 TYR 125 HB3 -0.20 -0.00 -0.07 -0.04 2.98 2.66 1xebB1 TYR 125 HD2 -0.18 0.05 -0.04 -0.04 7.15 6.94 1xebB1 TYR 125 HE2 -0.13 -0.04 -0.04 -0.04 6.85 6.60 1xebB1 GLY 126 H 0.14 0.26 -0.30 -0.55 8.43 7.99 1xebB1 GLY 126 HA2 0.17 0.42 0.44 -0.51 4.01 4.54 1xebB1 GLY 126 HA3 0.09 0.01 0.31 -0.51 4.01 3.91 1xebB1 ARG 127 H 0.03 0.33 -0.37 -0.55 8.46 7.91 1xebB1 ARG 127 HA -0.05 0.02 0.36 -0.75 4.34 3.93 1xebB1 ARG 127 HB2 -0.15 0.19 0.05 -0.04 1.90 1.96 1xebB1 ARG 127 HB3 -0.20 -0.05 0.07 -0.04 1.80 1.58 1xebB1 ARG 127 HG2 -0.06 -0.07 0.04 -0.04 1.67 1.55 1xebB1 ARG 127 HG3 -0.02 0.12 0.10 -0.04 1.67 1.83 1xebB1 ARG 127 HD2 -0.08 0.02 0.06 -0.04 3.22 3.18 1xebB1 ARG 127 HD3 -0.07 -0.05 0.01 -0.04 3.22 3.07 1xebB1 TYR 128 H 0.27 0.34 -0.67 -0.55 8.29 7.68 1xebB1 TYR 128 HA 0.02 0.12 0.72 -0.75 4.56 4.67 1xebB1 TYR 128 HB2 0.31 0.09 0.08 -0.04 3.06 3.50 1xebB1 TYR 128 HB3 0.29 -0.05 0.11 -0.04 2.98 3.29 1xebB1 TYR 128 HD2 -0.09 0.07 0.01 -0.04 7.15 7.10 1xebB1 TYR 128 HE2 -0.16 -0.01 -0.01 -0.04 6.85 6.63 1xebB1 GLY 129 H 0.10 0.58 -0.28 -0.55 8.43 8.28 1xebB1 GLY 129 HA2 -0.00 0.00 0.30 -0.51 4.01 3.80 1xebB1 GLY 129 HA3 -0.06 0.05 0.68 -0.51 4.01 4.17 1xebB1 PHE 130 H 0.36 0.28 -0.07 -0.55 8.34 8.35 1xebB1 PHE 130 HA 0.02 0.21 0.36 -0.75 4.62 4.45 1xebB1 PHE 130 HB2 0.11 0.02 -0.27 -0.04 3.15 2.97 1xebB1 PHE 130 HB3 -0.01 0.01 -0.27 -0.04 3.06 2.76 1xebB1 PHE 130 HD2 0.03 0.11 -0.13 -0.04 7.28 7.25 1xebB1 PHE 130 HE2 -0.03 -0.00 -0.20 -0.04 7.38 7.11 1xebB1 PHE 130 HZ -0.04 -0.04 -0.16 -0.04 7.32 7.04 1xebB1 VAL 131 H 0.12 0.64 0.21 -0.55 8.24 8.66 1xebB1 VAL 131 HA 0.08 0.01 0.86 -0.75 4.13 4.32 1xebB1 VAL 131 HB 0.04 0.10 0.15 -0.04 2.12 2.37 1xebB1 VAL 131 HG13 0.04 0.05 -0.06 -0.04 0.97 0.96 1xebB1 VAL 131 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 1xebB1 ALA 132 H 0.05 0.02 0.11 -0.55 8.40 8.03 1xebB1 ALA 132 HA 0.03 0.22 0.49 -0.75 4.34 4.33 1xebB1 ALA 132 HB3 0.03 -0.02 0.11 -0.04 1.41 1.49 1xebB1 VAL 133 H 0.07 0.36 0.36 -0.55 8.24 8.48 1xebB1 VAL 133 HA 0.06 0.15 0.79 -0.75 4.13 4.38 1xebB1 VAL 133 HB 0.09 -0.08 0.13 -0.04 2.12 2.22 1xebB1 VAL 133 HG13 0.08 0.09 -0.15 -0.04 0.97 0.96 1xebB1 VAL 133 HG23 0.20 -0.00 -0.32 -0.04 0.95 0.79 1xebB1 THR 134 H 0.08 0.18 0.26 -0.55 8.28 8.26 1xebB1 THR 134 HA 0.08 0.18 0.73 -0.75 4.39 4.62 1xebB1 THR 134 HB 0.14 -0.03 0.18 -0.04 4.32 4.57 1xebB1 THR 134 HG23 0.17 0.03 -0.18 -0.04 1.22 1.20 1xebB1 GLU 135 H 0.09 0.10 0.15 -0.55 8.60 8.40 1xebB1 GLU 135 HA 0.05 0.09 0.60 -0.75 4.29 4.28 1xebB1 GLU 135 HB2 0.05 -0.01 0.11 -0.04 2.09 2.20 1xebB1 GLU 135 HB3 0.08 0.02 0.06 -0.04 1.99 2.11 1xebB1 GLU 135 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 1xebB1 GLU 135 HG3 0.05 0.16 0.12 -0.04 2.34 2.63 1xebB1 VAL 136 H 0.02 0.06 0.18 -0.55 8.24 7.95 1xebB1 VAL 136 HA -0.11 0.29 0.77 -0.75 4.13 4.33 1xebB1 VAL 136 HB -0.05 -0.02 0.08 -0.04 2.12 2.09 1xebB1 VAL 136 HG13 0.00 -0.02 0.09 -0.04 0.97 1.00 1xebB1 VAL 136 HG23 -0.08 0.03 -0.09 -0.04 0.95 0.76 1xebB1 TYR 137 H -0.52 0.57 0.36 -0.55 8.29 8.15 1xebB1 TYR 137 HA 0.02 0.13 0.72 -0.75 4.56 4.67 1xebB1 TYR 137 HB2 0.00 -0.04 0.11 -0.04 3.06 3.10 1xebB1 TYR 137 HB3 0.01 0.06 -0.10 -0.04 2.98 2.91 1xebB1 TYR 137 HD2 -0.00 0.16 -0.26 -0.04 7.15 7.01 1xebB1 TYR 137 HE2 -0.03 -0.04 -0.17 -0.04 6.85 6.57 1xebB1 LEU 138 H 0.18 0.17 0.14 -0.55 8.37 8.31 1xebB1 LEU 138 HA 0.05 0.24 0.86 -0.75 4.35 4.75 1xebB1 LEU 138 HB2 0.06 0.04 0.08 -0.04 1.64 1.78 1xebB1 LEU 138 HB3 0.04 -0.20 -0.07 -0.04 1.64 1.38 1xebB1 LEU 138 HG 0.03 0.02 -0.31 -0.04 1.64 1.34 1xebB1 LEU 138 HD13 0.03 0.02 -0.33 -0.04 0.93 0.61 1xebB1 LEU 138 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1xebB1 GLU 139 H 0.05 0.45 -0.00 -0.55 8.60 8.56 1xebB1 GLU 139 HA -0.05 0.14 0.78 -0.75 4.29 4.40 1xebB1 GLU 139 HB2 -0.61 0.02 -0.02 -0.04 2.09 1.44 1xebB1 GLU 139 HB3 -0.47 0.05 0.17 -0.04 1.99 1.71 1xebB1 GLU 139 HG2 -0.22 0.00 0.00 -0.04 2.34 2.09 1xebB1 GLU 139 HG3 -0.05 0.05 -0.02 -0.04 2.34 2.28 1xebB1 ASP 140 H -0.02 0.15 -0.05 -0.55 8.40 7.94 1xebB1 ASP 140 HA -0.01 0.03 0.28 -0.75 4.63 4.18 1xebB1 ASP 140 HB2 -0.08 0.30 0.19 -0.04 2.71 3.07 1xebB1 ASP 140 HB3 -0.03 0.07 0.20 -0.04 2.70 2.90 1xebB1 ASP 141 H 0.01 -0.03 -0.10 -0.55 8.40 7.74 1xebB1 ASP 141 HA 0.02 -0.05 0.21 -0.75 4.63 4.06 1xebB1 ASP 141 HB2 0.01 0.30 -0.01 -0.04 2.71 2.97 1xebB1 ASP 141 HB3 0.01 -0.00 0.19 -0.04 2.70 2.85 1xebB1 ILE 142 H 0.05 0.04 -0.59 -0.55 8.25 7.21 1xebB1 ILE 142 HA 0.03 0.21 0.81 -0.75 4.18 4.48 1xebB1 ILE 142 HB 0.05 0.10 -0.04 -0.04 1.89 1.96 1xebB1 ILE 142 HG12 0.05 -0.00 -0.03 -0.04 1.49 1.46 1xebB1 ILE 142 HG13 -0.03 -0.03 -0.28 -0.04 1.21 0.83 1xebB1 ILE 142 HG23 0.17 -0.02 -0.00 -0.04 0.93 1.04 1xebB1 ILE 142 HD13 0.03 -0.01 0.04 -0.04 0.88 0.91 1xebB1 PRO 143 HA -0.01 0.19 0.61 -0.51 4.44 4.72 1xebB1 PRO 143 HB2 -0.05 0.00 0.03 -0.04 2.28 2.22 1xebB1 PRO 143 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 1xebB1 PRO 143 HG2 -0.02 -0.08 0.16 -0.04 2.03 2.05 1xebB1 PRO 143 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1xebB1 PRO 143 HD2 0.01 0.14 0.23 -0.04 3.68 4.01 1xebB1 PRO 143 HD3 0.01 0.18 0.04 -0.04 3.65 3.83 1xebB1 HIS 144 H -0.17 0.76 0.49 -0.55 8.41 8.94 1xebB1 HIS 144 HA -0.23 0.05 1.13 -0.75 4.63 4.83 1xebB1 HIS 144 HB2 -0.68 -0.04 -0.04 -0.04 3.26 2.46 1xebB1 HIS 144 HB3 -0.37 -0.01 -0.05 -0.04 3.20 2.73 1xebB1 HIS 144 HD2 -0.10 0.07 -0.48 -0.04 6.97 6.42 1xebB1 HIS 144 HE1 -0.06 0.06 -0.03 -0.04 7.75 7.68 1xebB1 ILE 145 H -0.16 0.72 0.28 -0.55 8.25 8.54 1xebB1 ILE 145 HA -0.16 0.16 0.69 -0.75 4.18 4.12 1xebB1 ILE 145 HB -0.10 -0.03 -0.20 -0.04 1.89 1.52 1xebB1 ILE 145 HG12 -0.00 0.11 -0.08 -0.04 1.49 1.48 1xebB1 ILE 145 HG13 0.01 0.09 -0.08 -0.04 1.21 1.19 1xebB1 ILE 145 HG23 -0.08 0.00 -0.14 -0.04 0.93 0.68 1xebB1 ILE 145 HD13 -0.00 -0.02 -0.00 -0.04 0.88 0.81 1xebB1 GLY 146 H 0.18 0.18 0.05 -0.55 8.43 8.29 1xebB1 GLY 146 HA2 -0.06 0.26 0.64 -0.51 4.01 4.33 1xebB1 GLY 146 HA3 0.23 0.05 0.24 -0.51 4.01 4.02 1xebB1 ARG 148 HA 0.18 0.03 0.49 -0.75 4.34 4.28 1xebB1 ARG 148 HB2 0.11 0.06 -0.07 -0.04 1.90 1.96 1xebB1 ARG 148 HB3 0.25 -0.11 0.02 -0.04 1.80 1.92 1xebB1 ARG 148 HG2 0.11 -0.04 -0.05 -0.04 1.67 1.64 1xebB1 ARG 148 HG3 0.06 0.03 0.05 -0.04 1.67 1.77 1xebB1 ARG 148 HD2 0.03 -0.03 -0.10 -0.04 3.22 3.08 1xebB1 ARG 148 HD3 0.01 -0.01 -0.34 -0.04 3.22 2.85 1xebB1 ARG 149 H -0.13 0.76 0.35 -0.55 8.46 8.88 1xebB1 ARG 149 HA -0.30 0.27 0.88 -0.75 4.34 4.44 1xebB1 ARG 149 HB2 -1.92 -0.00 -0.20 -0.04 1.90 -0.27 1xebB1 ARG 149 HB3 -0.85 -0.03 0.14 -0.04 1.80 1.02 1xebB1 ARG 149 HG2 -0.28 -0.13 -0.23 -0.04 1.67 1.00 1xebB1 ARG 149 HG3 -0.34 0.05 -0.03 -0.04 1.67 1.31 1xebB1 ARG 149 HD2 -0.80 0.03 -0.12 -0.04 3.22 2.29 1xebB1 ARG 149 HD3 -0.33 -0.10 -0.04 -0.04 3.22 2.70 1xebB1 ALA 150 H -0.12 0.24 0.08 -0.55 8.40 8.06 1xebB1 ALA 150 HA -0.04 0.09 0.19 -0.75 4.34 3.83 1xebB1 ALA 150 HB3 -0.04 0.02 0.09 -0.04 1.41 1.43