============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 8 0.900 115.921 116.547 214.371 -99.200 -91.000 HIS 10 0.900 118.799 114.759 204.431 -99.200 -91.000 HIS 22 0.900 104.030 124.240 190.476 -99.200 -91.000 HIS 26 0.900 98.881 129.443 181.509 -99.200 -91.000 HIS 35 0.900 79.983 123.198 192.139 -99.200 -91.000 PHE 38 1.000 82.125 130.015 190.620 -99.200 -91.000 TYR 41 0.840 91.092 128.903 191.240 -99.200 -91.000 HIS 46 0.900 87.150 133.294 207.362 -99.200 -91.000 TYR 58 0.840 101.077 123.332 217.348 -99.200 -91.000 HIS 59 0.900 107.131 129.237 216.674 -99.200 -91.000 TRP 66 1.040 106.324 144.943 213.530 -99.200 -91.000 TRP6 66 1.020 104.454 144.019 212.403 -99.200 -91.000 PHE 71 1.000 94.911 143.670 220.109 -99.200 -91.000 TRP 79 1.040 86.981 153.585 222.279 -99.200 -91.000 TRP6 79 1.020 88.902 154.245 223.492 -99.200 -91.000 TRP 83 1.040 88.183 148.735 211.918 -99.200 -91.000 TRP6 83 1.020 89.782 147.744 210.471 -99.200 -91.000 TYR 101 0.840 94.207 133.415 205.786 -99.200 -91.000 TYR 106 0.840 97.539 137.049 214.373 -99.200 -91.000 TYR 107 0.840 99.428 141.179 215.947 -99.200 -91.000 TRP 110 1.040 95.677 141.040 213.160 -99.200 -91.000 TRP6 110 1.020 94.163 141.735 214.849 -99.200 -91.000 PHE 123 1.000 86.917 157.477 207.873 -99.200 -91.000 HIS 130 0.900 100.439 154.956 196.929 -99.200 -91.000 TYR 149 0.840 108.160 151.045 215.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dd5B1 SER 3 HA 0.01 -0.02 0.26 -0.75 4.49 3.98 2dd5B1 SER 3 HB2 0.01 0.13 0.09 -0.04 3.95 4.13 2dd5B1 SER 3 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 2dd5B1 SER 4 H 0.01 0.17 0.14 -0.55 8.46 8.22 2dd5B1 SER 4 HA 0.01 0.15 0.49 -0.75 4.49 4.39 2dd5B1 SER 4 HB2 0.00 0.06 0.13 -0.04 3.95 4.10 2dd5B1 SER 4 HB3 0.00 -0.03 0.12 -0.04 3.93 3.98 2dd5B1 ILE 5 H -0.00 0.08 -0.06 -0.55 8.25 7.72 2dd5B1 ILE 5 HA -0.02 0.13 0.43 -0.75 4.18 3.96 2dd5B1 ILE 5 HB -0.01 -0.03 0.09 -0.04 1.89 1.89 2dd5B1 ILE 5 HG12 -0.01 -0.08 0.08 -0.04 1.49 1.44 2dd5B1 ILE 5 HG13 -0.01 0.06 0.04 -0.04 1.21 1.25 2dd5B1 ILE 5 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 2dd5B1 ILE 5 HD13 -0.02 0.02 -0.00 -0.04 0.88 0.84 2dd5B1 ARG 6 H 0.00 0.08 -0.22 -0.55 8.46 7.78 2dd5B1 ARG 6 HA -0.07 0.05 0.40 -0.75 4.34 3.96 2dd5B1 ARG 6 HB2 0.06 0.18 0.08 -0.04 1.90 2.18 2dd5B1 ARG 6 HB3 0.11 0.03 0.03 -0.04 1.80 1.92 2dd5B1 ARG 6 HG2 0.01 -0.09 0.05 -0.04 1.67 1.60 2dd5B1 ARG 6 HG3 0.04 0.07 0.04 -0.04 1.67 1.77 2dd5B1 ARG 6 HD2 -0.04 -0.06 -0.04 -0.04 3.22 3.03 2dd5B1 ARG 6 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 2dd5B1 GLU 7 H 0.04 0.50 -0.32 -0.55 8.60 8.26 2dd5B1 GLU 7 HA 0.12 0.02 0.42 -0.75 4.29 4.10 2dd5B1 GLU 7 HB2 0.03 0.07 0.22 -0.04 2.09 2.37 2dd5B1 GLU 7 HB3 0.04 -0.04 0.01 -0.04 1.99 1.95 2dd5B1 GLU 7 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 2dd5B1 GLU 7 HG3 0.05 0.12 0.06 -0.04 2.34 2.53 2dd5B1 GLU 8 H 0.01 0.43 -0.23 -0.55 8.60 8.26 2dd5B1 GLU 8 HA 0.03 0.05 0.53 -0.75 4.29 4.14 2dd5B1 GLU 8 HB2 0.00 0.05 0.14 -0.04 2.09 2.24 2dd5B1 GLU 8 HB3 -0.02 0.08 0.13 -0.04 1.99 2.14 2dd5B1 GLU 8 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.23 2dd5B1 GLU 8 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 2dd5B1 VAL 9 H -0.05 0.46 -0.14 -0.55 8.24 7.96 2dd5B1 VAL 9 HA -0.05 0.03 0.45 -0.75 4.13 3.80 2dd5B1 VAL 9 HB -0.26 0.12 0.25 -0.04 2.12 2.19 2dd5B1 VAL 9 HG13 -0.25 -0.01 -0.12 -0.04 0.97 0.55 2dd5B1 VAL 9 HG23 -0.10 0.04 0.01 -0.04 0.95 0.86 2dd5B1 HIS 10 H -0.12 0.64 -0.01 -0.55 8.41 8.38 2dd5B1 HIS 10 HA 0.03 0.02 0.44 -0.75 4.63 4.36 2dd5B1 HIS 10 HB2 0.01 0.09 0.13 -0.04 3.26 3.45 2dd5B1 HIS 10 HB3 0.01 -0.02 0.03 -0.04 3.20 3.18 2dd5B1 HIS 10 HD2 0.00 0.01 -0.11 -0.04 6.97 6.83 2dd5B1 HIS 10 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 2dd5B1 ARG 11 H 0.09 0.42 -0.29 -0.55 8.46 8.12 2dd5B1 ARG 11 HA 0.05 0.03 0.45 -0.75 4.34 4.11 2dd5B1 ARG 11 HB2 0.05 0.09 0.17 -0.04 1.90 2.16 2dd5B1 ARG 11 HB3 0.05 0.08 0.18 -0.04 1.80 2.07 2dd5B1 ARG 11 HG2 0.03 -0.03 -0.12 -0.04 1.67 1.51 2dd5B1 ARG 11 HG3 0.03 -0.02 0.07 -0.04 1.67 1.70 2dd5B1 ARG 11 HD2 0.03 -0.01 0.00 -0.04 3.22 3.21 2dd5B1 ARG 11 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 2dd5B1 HIS 12 H 0.13 0.54 -0.23 -0.55 8.41 8.29 2dd5B1 HIS 12 HA -0.00 -0.02 0.45 -0.75 4.63 4.30 2dd5B1 HIS 12 HB2 -0.02 0.05 0.18 -0.04 3.26 3.43 2dd5B1 HIS 12 HB3 -0.03 0.21 0.26 -0.04 3.20 3.60 2dd5B1 HIS 12 HD2 -0.02 0.02 -0.11 -0.04 6.97 6.81 2dd5B1 HIS 12 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 2dd5B1 LEU 13 H 0.09 0.55 -0.03 -0.55 8.37 8.43 2dd5B1 LEU 13 HA -0.04 -0.00 0.40 -0.75 4.35 3.95 2dd5B1 LEU 13 HB2 0.08 0.10 0.12 -0.04 1.64 1.90 2dd5B1 LEU 13 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 2dd5B1 LEU 13 HG 0.05 0.16 0.06 -0.04 1.64 1.88 2dd5B1 LEU 13 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 2dd5B1 LEU 13 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 2dd5B1 GLY 14 H 0.01 0.36 -0.46 -0.55 8.43 7.79 2dd5B1 GLY 14 HA2 -0.01 0.06 0.59 -0.51 4.01 4.15 2dd5B1 GLY 14 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 2dd5B1 THR 15 H -0.05 0.53 0.04 -0.55 8.28 8.25 2dd5B1 THR 15 HA -0.03 0.04 0.47 -0.75 4.39 4.11 2dd5B1 THR 15 HB -0.10 0.05 0.19 -0.04 4.32 4.41 2dd5B1 THR 15 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.06 2dd5B1 VAL 16 H -0.21 0.59 -0.04 -0.55 8.24 8.04 2dd5B1 VAL 16 HA -0.11 0.01 0.36 -0.75 4.13 3.64 2dd5B1 VAL 16 HB -0.10 -0.03 0.04 -0.04 2.12 1.99 2dd5B1 VAL 16 HG13 -0.41 0.03 0.04 -0.04 0.97 0.58 2dd5B1 VAL 16 HG23 -0.12 0.04 -0.05 -0.04 0.95 0.77 2dd5B1 ALA 17 H -0.06 0.30 -0.69 -0.55 8.40 7.41 2dd5B1 ALA 17 HA -0.03 0.02 0.40 -0.75 4.34 3.98 2dd5B1 ALA 17 HB3 -0.02 0.06 0.09 -0.04 1.41 1.50 2dd5B1 LEU 18 H -0.03 0.50 -0.20 -0.55 8.37 8.09 2dd5B1 LEU 18 HA -0.02 0.04 0.44 -0.75 4.35 4.06 2dd5B1 LEU 18 HB2 -0.03 0.11 0.10 -0.04 1.64 1.78 2dd5B1 LEU 18 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.59 2dd5B1 LEU 18 HG -0.02 0.07 0.14 -0.04 1.64 1.79 2dd5B1 LEU 18 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 2dd5B1 LEU 18 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 2dd5B1 MET 19 H -0.03 0.31 -0.48 -0.55 8.47 7.72 2dd5B1 MET 19 HA -0.02 0.14 0.67 -0.75 4.52 4.56 2dd5B1 MET 19 HB2 -0.03 0.07 0.04 -0.04 2.15 2.19 2dd5B1 MET 19 HB3 -0.02 -0.07 0.11 -0.04 2.03 2.02 2dd5B1 MET 19 HG2 -0.02 -0.01 -0.13 -0.04 2.63 2.43 2dd5B1 MET 19 HG3 -0.03 0.05 -0.05 -0.04 2.56 2.48 2dd5B1 MET 19 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 2dd5B1 GLN 20 H -0.02 0.33 -0.41 -0.55 8.47 7.82 2dd5B1 GLN 20 HA -0.01 -0.02 0.42 -0.75 4.36 4.00 2dd5B1 GLN 20 HB2 -0.01 -0.06 0.15 -0.04 2.15 2.19 2dd5B1 GLN 20 HB3 -0.01 0.10 0.15 -0.04 2.02 2.23 2dd5B1 GLN 20 HG2 0.00 -0.09 -0.00 -0.04 2.40 2.27 2dd5B1 GLN 20 HG3 0.00 0.14 -0.27 -0.04 2.39 2.23 2dd5B1 GLN 20 HE21 0.00 -0.15 0.02 -0.04 6.97 6.80 2dd5B1 GLN 20 HE22 0.01 0.50 -0.02 -0.04 7.69 8.14 2dd5B1 PRO 21 HA 0.00 0.03 0.43 -0.51 4.44 4.39 2dd5B1 PRO 21 HB2 0.01 -0.04 0.03 -0.04 2.28 2.23 2dd5B1 PRO 21 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2dd5B1 PRO 21 HG2 0.00 -0.05 0.10 -0.04 2.03 2.05 2dd5B1 PRO 21 HG3 -0.00 0.09 0.14 -0.04 2.03 2.22 2dd5B1 PRO 21 HD2 0.00 0.01 0.21 -0.04 3.68 3.86 2dd5B1 PRO 21 HD3 -0.00 0.20 0.30 -0.04 3.65 4.10 2dd5B1 ALA 22 H 0.02 0.25 0.24 -0.55 8.40 8.36 2dd5B1 ALA 22 HA 0.03 0.07 0.50 -0.75 4.34 4.18 2dd5B1 ALA 22 HB3 0.05 0.05 -0.14 -0.04 1.41 1.32 2dd5B1 LEU 23 H 0.04 0.23 0.07 -0.55 8.37 8.17 2dd5B1 LEU 23 HA 0.05 0.12 0.75 -0.75 4.35 4.52 2dd5B1 LEU 23 HB2 0.02 -0.00 0.20 -0.04 1.64 1.82 2dd5B1 LEU 23 HB3 0.02 0.01 0.05 -0.04 1.64 1.68 2dd5B1 LEU 23 HG 0.02 -0.02 -0.08 -0.04 1.64 1.52 2dd5B1 LEU 23 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 2dd5B1 LEU 23 HD23 0.02 0.03 -0.03 -0.04 0.89 0.88 2dd5B1 HIS 24 H 0.13 0.24 -0.02 -0.55 8.41 8.22 2dd5B1 HIS 24 HA 0.01 0.13 0.73 -0.75 4.63 4.75 2dd5B1 HIS 24 HB2 0.01 0.04 -0.07 -0.04 3.26 3.20 2dd5B1 HIS 24 HB3 0.01 -0.01 0.13 -0.04 3.20 3.29 2dd5B1 HIS 24 HD2 0.02 -0.05 -0.13 -0.04 6.97 6.76 2dd5B1 HIS 24 HE1 0.02 0.02 -0.06 -0.04 7.75 7.68 2dd5B1 GLN 25 H -0.19 0.24 0.07 -0.55 8.47 8.05 2dd5B1 GLN 25 HA -0.05 0.16 0.95 -0.75 4.36 4.66 2dd5B1 GLN 25 HB2 -0.04 -0.02 -0.07 -0.04 2.15 1.98 2dd5B1 GLN 25 HB3 -0.08 -0.01 0.13 -0.04 2.02 2.02 2dd5B1 GLN 25 HG2 -0.07 0.19 -0.15 -0.04 2.40 2.33 2dd5B1 GLN 25 HG3 -0.03 -0.04 -0.02 -0.04 2.39 2.27 2dd5B1 GLN 25 HE21 -0.06 -0.06 -0.06 -0.04 6.97 6.75 2dd5B1 GLN 25 HE22 -0.14 0.25 -0.17 -0.04 7.69 7.59 2dd5B1 GLN 26 H -0.04 0.15 0.07 -0.55 8.47 8.11 2dd5B1 GLN 26 HA -0.13 0.06 0.43 -0.75 4.36 3.97 2dd5B1 GLN 26 HB2 0.09 -0.02 0.02 -0.04 2.15 2.20 2dd5B1 GLN 26 HB3 0.06 0.04 -0.02 -0.04 2.02 2.06 2dd5B1 GLN 26 HG2 0.11 0.01 -0.04 -0.04 2.40 2.45 2dd5B1 GLN 26 HG3 0.12 0.02 0.02 -0.04 2.39 2.51 2dd5B1 GLN 26 HE21 0.09 -0.00 -0.01 -0.04 6.97 7.00 2dd5B1 GLN 26 HE22 0.19 0.01 -0.02 -0.04 7.69 7.82 2dd5B1 THR 27 H -0.07 0.17 0.18 -0.55 8.28 8.01 2dd5B1 THR 27 HA -0.30 0.16 0.88 -0.75 4.39 4.37 2dd5B1 THR 27 HB -0.08 -0.03 0.03 -0.04 4.32 4.20 2dd5B1 THR 27 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.17 2dd5B1 HIS 28 H -0.63 0.20 -0.05 -0.55 8.41 7.38 2dd5B1 HIS 28 HA -0.01 0.19 0.87 -0.75 4.63 4.93 2dd5B1 HIS 28 HB2 -0.00 0.03 0.11 -0.04 3.26 3.35 2dd5B1 HIS 28 HB3 0.00 0.03 -0.06 -0.04 3.20 3.13 2dd5B1 HIS 28 HD2 0.01 -0.02 -0.22 -0.04 6.97 6.70 2dd5B1 HIS 28 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2dd5B1 ALA 29 H -0.03 0.14 -0.11 -0.55 8.40 7.85 2dd5B1 ALA 29 HA -0.04 0.04 0.31 -0.75 4.34 3.90 2dd5B1 ALA 29 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 2dd5B1 PRO 30 HA 0.03 0.07 0.41 -0.51 4.44 4.43 2dd5B1 PRO 30 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.28 2dd5B1 PRO 30 HB3 -0.04 -0.00 0.04 -0.04 2.02 1.97 2dd5B1 PRO 30 HG2 -0.04 0.07 -0.09 -0.04 2.03 1.92 2dd5B1 PRO 30 HG3 -0.03 0.05 -0.03 -0.04 2.03 1.97 2dd5B1 PRO 30 HD2 -0.10 0.07 0.10 -0.04 3.68 3.72 2dd5B1 PRO 30 HD3 -0.09 -0.02 -0.03 -0.04 3.65 3.46 2dd5B1 ALA 31 H 0.02 0.05 0.14 -0.55 8.40 8.07 2dd5B1 ALA 31 HA 0.01 0.19 0.48 -0.75 4.34 4.28 2dd5B1 ALA 31 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 2dd5B1 PRO 32 HA 0.04 0.13 0.42 -0.51 4.44 4.51 2dd5B1 PRO 32 HB2 0.02 -0.00 0.06 -0.04 2.28 2.31 2dd5B1 PRO 32 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2dd5B1 PRO 32 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 2dd5B1 PRO 32 HG3 0.02 0.10 0.09 -0.04 2.03 2.19 2dd5B1 PRO 32 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 2dd5B1 PRO 32 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 2dd5B1 THR 33 H 0.02 0.09 -0.28 -0.55 8.28 7.56 2dd5B1 THR 33 HA 0.02 0.13 0.39 -0.75 4.39 4.18 2dd5B1 THR 33 HB 0.01 0.03 0.06 -0.04 4.32 4.38 2dd5B1 THR 33 HG23 0.01 0.00 0.01 -0.04 1.22 1.21 2dd5B1 GLU 34 H 0.03 0.50 -0.59 -0.55 8.60 7.99 2dd5B1 GLU 34 HA 0.03 0.15 0.74 -0.75 4.29 4.45 2dd5B1 GLU 34 HB2 0.02 0.15 -0.01 -0.04 2.09 2.20 2dd5B1 GLU 34 HB3 0.02 -0.02 0.11 -0.04 1.99 2.05 2dd5B1 GLU 34 HG2 0.02 -0.10 -0.13 -0.04 2.34 2.09 2dd5B1 GLU 34 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 2dd5B1 ILE 35 H 0.05 0.46 -0.28 -0.55 8.25 7.94 2dd5B1 ILE 35 HA 0.10 0.08 0.86 -0.75 4.18 4.46 2dd5B1 ILE 35 HB 0.10 0.12 0.20 -0.04 1.89 2.27 2dd5B1 ILE 35 HG12 0.05 0.05 -0.17 -0.04 1.49 1.38 2dd5B1 ILE 35 HG13 0.06 -0.00 -0.07 -0.04 1.21 1.16 2dd5B1 ILE 35 HG23 0.23 -0.00 -0.14 -0.04 0.93 0.97 2dd5B1 ILE 35 HD13 0.08 0.02 -0.15 -0.04 0.88 0.79 2dd5B1 THR 36 H 0.08 0.12 0.10 -0.55 8.28 8.03 2dd5B1 THR 36 HA 0.06 0.22 0.54 -0.75 4.39 4.45 2dd5B1 THR 36 HB 0.07 -0.08 0.17 -0.04 4.32 4.44 2dd5B1 THR 36 HG23 0.04 0.07 -0.01 -0.04 1.22 1.28 2dd5B1 HIS 37 H 0.15 0.20 0.17 -0.55 8.41 8.37 2dd5B1 HIS 37 HA 0.07 0.15 0.43 -0.75 4.63 4.52 2dd5B1 HIS 37 HB2 -0.01 0.07 0.13 -0.04 3.26 3.41 2dd5B1 HIS 37 HB3 0.02 -0.03 0.13 -0.04 3.20 3.28 2dd5B1 HIS 37 HD2 -0.05 0.03 0.02 -0.04 6.97 6.93 2dd5B1 HIS 37 HE1 0.03 0.03 -0.05 -0.04 7.75 7.72 2dd5B1 THR 38 H 0.10 0.07 -0.11 -0.55 8.28 7.80 2dd5B1 THR 38 HA -0.02 0.12 0.38 -0.75 4.39 4.12 2dd5B1 THR 38 HB 0.02 -0.05 0.06 -0.04 4.32 4.31 2dd5B1 THR 38 HG23 -0.01 0.03 -0.09 -0.04 1.22 1.11 2dd5B1 LEU 39 H 0.03 0.03 -0.28 -0.55 8.37 7.60 2dd5B1 LEU 39 HA -0.12 0.10 0.46 -0.75 4.35 4.04 2dd5B1 LEU 39 HB2 0.10 -0.03 0.13 -0.04 1.64 1.80 2dd5B1 LEU 39 HB3 0.14 0.06 0.02 -0.04 1.64 1.82 2dd5B1 LEU 39 HG 0.01 -0.10 0.05 -0.04 1.64 1.55 2dd5B1 LEU 39 HD13 0.07 -0.00 0.10 -0.04 0.93 1.07 2dd5B1 LEU 39 HD23 -0.12 0.02 0.01 -0.04 0.89 0.76 2dd5B1 PHE 40 H 0.15 0.50 -0.21 -0.55 8.34 8.23 2dd5B1 PHE 40 HA 0.08 0.03 0.37 -0.75 4.62 4.34 2dd5B1 PHE 40 HB2 -0.00 0.07 0.03 -0.04 3.15 3.20 2dd5B1 PHE 40 HB3 -0.14 0.07 0.13 -0.04 3.06 3.07 2dd5B1 PHE 40 HD2 -0.04 0.01 -0.13 -0.04 7.28 7.09 2dd5B1 PHE 40 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 2dd5B1 PHE 40 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 2dd5B1 ARG 41 H -0.07 0.53 -0.19 -0.55 8.46 8.18 2dd5B1 ARG 41 HA -0.05 0.04 0.38 -0.75 4.34 3.96 2dd5B1 ARG 41 HB2 -0.20 -0.03 0.07 -0.04 1.90 1.70 2dd5B1 ARG 41 HB3 -0.12 0.08 0.12 -0.04 1.80 1.84 2dd5B1 ARG 41 HG2 -0.04 0.03 -0.21 -0.04 1.67 1.41 2dd5B1 ARG 41 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 2dd5B1 ARG 41 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 2dd5B1 ARG 41 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2dd5B1 ALA 42 H -0.11 0.39 -0.17 -0.55 8.40 7.96 2dd5B1 ALA 42 HA -0.11 0.04 0.45 -0.75 4.34 3.97 2dd5B1 ALA 42 HB3 -0.22 -0.01 0.11 -0.04 1.41 1.25 2dd5B1 TYR 43 H -0.12 0.65 -0.07 -0.55 8.29 8.19 2dd5B1 TYR 43 HA -0.09 0.03 0.50 -0.75 4.56 4.24 2dd5B1 TYR 43 HB2 -0.19 0.09 0.13 -0.04 3.06 3.05 2dd5B1 TYR 43 HB3 -0.15 -0.04 0.01 -0.04 2.98 2.76 2dd5B1 TYR 43 HD2 -0.06 0.01 -0.03 -0.04 7.15 7.04 2dd5B1 TYR 43 HE2 -0.04 -0.03 -0.01 -0.04 6.85 6.73 2dd5B1 THR 44 H -0.18 0.39 -0.25 -0.55 8.28 7.68 2dd5B1 THR 44 HA -0.13 0.14 0.77 -0.75 4.39 4.41 2dd5B1 THR 44 HB -0.18 -0.09 0.15 -0.04 4.32 4.16 2dd5B1 THR 44 HG23 -0.65 -0.02 -0.00 -0.04 1.22 0.51 2dd5B1 ARG 45 H -0.08 0.23 -0.50 -0.55 8.46 7.55 2dd5B1 ARG 45 HA -0.05 -0.04 0.39 -0.75 4.34 3.89 2dd5B1 ARG 45 HB2 -0.04 -0.06 0.05 -0.04 1.90 1.81 2dd5B1 ARG 45 HB3 -0.06 0.09 0.14 -0.04 1.80 1.92 2dd5B1 ARG 45 HG2 -0.06 0.37 0.03 -0.04 1.67 1.97 2dd5B1 ARG 45 HG3 -0.06 -0.13 -0.53 -0.04 1.67 0.91 2dd5B1 ARG 45 HD2 -0.06 -0.05 0.03 -0.04 3.22 3.10 2dd5B1 ARG 45 HD3 -0.04 -0.08 -0.05 -0.04 3.22 3.00 2dd5B1 VAL 46 H -0.03 0.09 0.16 -0.55 8.24 7.91 2dd5B1 VAL 46 HA -0.14 0.21 0.73 -0.75 4.13 4.17 2dd5B1 VAL 46 HB -0.30 -0.08 0.04 -0.04 2.12 1.74 2dd5B1 VAL 46 HG13 -0.10 0.02 0.02 -0.04 0.97 0.87 2dd5B1 VAL 46 HG23 0.09 -0.02 0.14 -0.04 0.95 1.12 2dd5B1 PRO 47 HA -0.15 0.08 0.31 -0.51 4.44 4.17 2dd5B1 PRO 47 HB2 -0.73 0.21 0.04 -0.04 2.28 1.77 2dd5B1 PRO 47 HB3 -0.34 -0.03 -0.04 -0.04 2.02 1.58 2dd5B1 PRO 47 HG2 -0.16 0.03 0.05 -0.04 2.03 1.91 2dd5B1 PRO 47 HG3 -0.11 0.00 0.06 -0.04 2.03 1.94 2dd5B1 PRO 47 HD2 -0.27 -0.01 0.33 -0.04 3.68 3.70 2dd5B1 PRO 47 HD3 -0.15 0.38 0.34 -0.04 3.65 4.18 2dd5B1 HIS 48 H -0.31 0.09 -0.24 -0.55 8.41 7.40 2dd5B1 HIS 48 HA -0.23 0.12 0.40 -0.75 4.63 4.17 2dd5B1 HIS 48 HB2 -0.00 -0.07 0.09 -0.04 3.26 3.24 2dd5B1 HIS 48 HB3 -0.21 0.19 0.07 -0.04 3.20 3.21 2dd5B1 HIS 48 HD2 -0.06 -0.04 -0.09 -0.04 6.97 6.74 2dd5B1 HIS 48 HE1 -0.06 -0.00 -0.05 -0.04 7.75 7.60 2dd5B1 ASP 49 H 0.17 0.43 -0.35 -0.55 8.40 8.10 2dd5B1 ASP 49 HA -0.08 -0.03 0.56 -0.75 4.63 4.32 2dd5B1 ASP 49 HB2 0.07 -0.08 0.09 -0.04 2.71 2.75 2dd5B1 ASP 49 HB3 0.04 0.14 0.22 -0.04 2.70 3.06 2dd5B1 VAL 50 H 0.02 0.27 0.20 -0.55 8.24 8.18 2dd5B1 VAL 50 HA 0.03 0.27 0.88 -0.75 4.13 4.55 2dd5B1 VAL 50 HB 0.06 -0.03 0.08 -0.04 2.12 2.20 2dd5B1 VAL 50 HG13 0.15 0.03 -0.17 -0.04 0.97 0.94 2dd5B1 VAL 50 HG23 0.07 0.00 -0.07 -0.04 0.95 0.91 2dd5B1 GLY 51 H -0.01 0.03 0.03 -0.55 8.43 7.93 2dd5B1 GLY 51 HA2 0.01 0.00 0.40 -0.51 4.01 3.91 2dd5B1 GLY 51 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 2dd5B1 GLY 52 H 0.01 0.13 0.18 -0.55 8.43 8.21 2dd5B1 GLY 52 HA2 0.01 -0.04 0.33 -0.51 4.01 3.80 2dd5B1 GLY 52 HA3 0.00 0.14 0.68 -0.51 4.01 4.33 2dd5B1 GLU 53 H 0.01 0.47 -0.16 -0.55 8.60 8.38 2dd5B1 GLU 53 HA 0.01 -0.02 0.48 -0.75 4.29 4.01 2dd5B1 GLU 53 HB2 0.03 0.08 0.14 -0.04 2.09 2.30 2dd5B1 GLU 53 HB3 0.02 0.05 -0.00 -0.04 1.99 2.01 2dd5B1 GLU 53 HG2 0.01 -0.06 0.03 -0.04 2.34 2.27 2dd5B1 GLU 53 HG3 0.01 0.03 -0.06 -0.04 2.34 2.28 2dd5B1 ALA 54 H 0.01 0.06 0.19 -0.55 8.40 8.10 2dd5B1 ALA 54 HA 0.01 0.05 0.46 -0.75 4.34 4.10 2dd5B1 ALA 54 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 2dd5B1 ASP 55 H 0.01 0.28 0.26 -0.55 8.40 8.41 2dd5B1 ASP 55 HA 0.01 0.10 0.57 -0.75 4.63 4.55 2dd5B1 ASP 55 HB2 0.02 0.09 -0.28 -0.04 2.71 2.51 2dd5B1 ASP 55 HB3 0.02 0.01 -0.06 -0.04 2.70 2.64 2dd5B1 VAL 56 H 0.00 0.12 0.11 -0.55 8.24 7.92 2dd5B1 VAL 56 HA -0.01 0.15 0.69 -0.75 4.13 4.20 2dd5B1 VAL 56 HB -0.02 0.07 0.13 -0.04 2.12 2.27 2dd5B1 VAL 56 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.91 2dd5B1 VAL 56 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.75 2dd5B1 PRO 57 HA -0.09 0.08 0.60 -0.51 4.44 4.52 2dd5B1 PRO 57 HB2 -0.06 -0.01 0.03 -0.04 2.28 2.20 2dd5B1 PRO 57 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 2dd5B1 PRO 57 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 2dd5B1 PRO 57 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 2dd5B1 PRO 57 HD2 -0.02 0.09 0.23 -0.04 3.68 3.93 2dd5B1 PRO 57 HD3 -0.02 0.12 0.24 -0.04 3.65 3.96 2dd5B1 ILE 58 H -0.34 0.23 0.21 -0.55 8.25 7.80 2dd5B1 ILE 58 HA -0.13 0.19 0.80 -0.75 4.18 4.28 2dd5B1 ILE 58 HB -0.11 0.01 -0.04 -0.04 1.89 1.71 2dd5B1 ILE 58 HG12 -0.34 0.03 0.02 -0.04 1.49 1.16 2dd5B1 ILE 58 HG13 -0.70 -0.08 -0.26 -0.04 1.21 0.14 2dd5B1 ILE 58 HG23 -0.06 0.04 -0.28 -0.04 0.93 0.60 2dd5B1 ILE 58 HD13 0.04 0.01 -0.08 -0.04 0.88 0.81 2dd5B1 GLU 59 H -0.11 0.18 0.06 -0.55 8.60 8.18 2dd5B1 GLU 59 HA -0.14 0.05 0.59 -0.75 4.29 4.03 2dd5B1 GLU 59 HB2 -0.07 -0.01 0.09 -0.04 2.09 2.06 2dd5B1 GLU 59 HB3 -0.04 -0.01 0.18 -0.04 1.99 2.07 2dd5B1 GLU 59 HG2 0.01 0.05 -0.14 -0.04 2.34 2.22 2dd5B1 GLU 59 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 2dd5B1 TYR 60 H -0.21 0.17 0.22 -0.55 8.29 7.92 2dd5B1 TYR 60 HA -0.09 0.02 0.37 -0.75 4.56 4.11 2dd5B1 TYR 60 HB2 -0.05 -0.04 0.11 -0.04 3.06 3.04 2dd5B1 TYR 60 HB3 -0.10 0.03 0.01 -0.04 2.98 2.87 2dd5B1 TYR 60 HD2 -0.07 -0.02 0.05 -0.04 7.15 7.06 2dd5B1 TYR 60 HE2 -0.04 -0.01 0.03 -0.04 6.85 6.79 2dd5B1 HIS 61 H -0.28 0.18 0.22 -0.55 8.41 7.98 2dd5B1 HIS 61 HA 0.02 0.15 0.92 -0.75 4.63 4.98 2dd5B1 HIS 61 HB2 -0.00 0.02 0.14 -0.04 3.26 3.39 2dd5B1 HIS 61 HB3 0.01 0.07 -0.05 -0.04 3.20 3.18 2dd5B1 HIS 61 HD2 0.01 0.12 0.02 -0.04 6.97 7.07 2dd5B1 HIS 61 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.59 2dd5B1 GLU 62 H 0.10 0.11 0.17 -0.55 8.60 8.43 2dd5B1 GLU 62 HA -0.04 0.14 0.68 -0.75 4.29 4.32 2dd5B1 GLU 62 HB2 0.02 -0.01 0.01 -0.04 2.09 2.06 2dd5B1 GLU 62 HB3 -0.02 -0.01 0.07 -0.04 1.99 2.00 2dd5B1 GLU 62 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 2dd5B1 GLU 62 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 2dd5B1 LYS 63 H -0.02 0.24 0.13 -0.55 8.42 8.22 2dd5B1 LYS 63 HA 0.05 0.14 0.74 -0.75 4.32 4.50 2dd5B1 LYS 63 HB2 0.13 0.07 -0.16 -0.04 1.87 1.87 2dd5B1 LYS 63 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 2dd5B1 LYS 63 HG2 -0.00 0.26 -0.07 -0.04 1.46 1.61 2dd5B1 LYS 63 HG3 0.04 -0.01 0.08 -0.04 1.46 1.53 2dd5B1 LYS 63 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 2dd5B1 LYS 63 HD3 0.07 0.01 -0.01 -0.04 1.68 1.70 2dd5B1 LYS 63 HE2 0.01 -0.09 0.01 -0.04 2.99 2.88 2dd5B1 LYS 63 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.84 2dd5B1 GLU 64 H -0.00 0.13 0.10 -0.55 8.60 8.28 2dd5B1 GLU 64 HA -0.04 0.05 0.46 -0.75 4.29 4.01 2dd5B1 GLU 64 HB2 -0.02 -0.01 0.00 -0.04 2.09 2.02 2dd5B1 GLU 64 HB3 -0.03 0.06 0.04 -0.04 1.99 2.02 2dd5B1 GLU 64 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 2dd5B1 GLU 64 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 2dd5B1 GLU 65 H -0.07 0.12 0.17 -0.55 8.60 8.28 2dd5B1 GLU 65 HA -0.13 0.07 0.61 -0.75 4.29 4.08 2dd5B1 GLU 65 HB2 -0.11 0.05 0.11 -0.04 2.09 2.10 2dd5B1 GLU 65 HB3 -0.10 -0.01 0.11 -0.04 1.99 1.96 2dd5B1 GLU 65 HG2 -0.22 0.15 -0.14 -0.04 2.34 2.10 2dd5B1 GLU 65 HG3 -0.22 -0.03 0.01 -0.04 2.34 2.06 2dd5B1 GLU 66 H -0.30 0.10 0.19 -0.55 8.60 8.04 2dd5B1 GLU 66 HA -0.09 0.20 0.58 -0.75 4.29 4.23 2dd5B1 GLU 66 HB2 -0.97 -0.16 0.13 -0.04 2.09 1.05 2dd5B1 GLU 66 HB3 -0.30 -0.05 0.11 -0.04 1.99 1.70 2dd5B1 GLU 66 HG2 -0.14 0.10 0.03 -0.04 2.34 2.29 2dd5B1 GLU 66 HG3 -0.17 0.02 0.05 -0.04 2.34 2.19 2dd5B1 ILE 67 H 0.05 0.26 0.18 -0.55 8.25 8.20 2dd5B1 ILE 67 HA -0.00 0.12 0.41 -0.75 4.18 3.95 2dd5B1 ILE 67 HB 0.30 0.02 0.12 -0.04 1.89 2.29 2dd5B1 ILE 67 HG12 0.02 0.01 0.06 -0.04 1.49 1.54 2dd5B1 ILE 67 HG13 0.06 -0.01 0.12 -0.04 1.21 1.34 2dd5B1 ILE 67 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 2dd5B1 ILE 67 HD13 0.05 0.03 0.04 -0.04 0.88 0.96 2dd5B1 TRP 68 H 0.27 0.13 -0.14 -0.55 7.97 7.68 2dd5B1 TRP 68 HA 0.23 0.12 0.40 -0.75 4.62 4.62 2dd5B1 TRP 68 HB2 -0.06 0.07 0.04 -0.04 3.23 3.24 2dd5B1 TRP 68 HB3 -0.21 0.06 0.06 -0.04 3.23 3.10 2dd5B1 TRP 68 HD1 -0.06 0.02 0.03 -0.04 7.22 7.17 2dd5B1 TRP 68 HE1 -0.01 0.07 -0.01 -0.04 10.20 10.21 2dd5B1 TRP 68 HE3 0.00 -0.03 -0.29 -0.04 7.59 7.23 2dd5B1 TRP 68 HZ2 0.06 0.04 -0.05 -0.04 7.44 7.45 2dd5B1 TRP 68 HZ3 0.13 0.18 -0.18 -0.04 7.13 7.21 2dd5B1 TRP 68 HH2 0.15 -0.08 -0.37 -0.04 7.19 6.84 2dd5B1 GLU 69 H -0.80 0.11 -0.41 -0.55 8.60 6.96 2dd5B1 GLU 69 HA -0.95 0.09 0.46 -0.75 4.29 3.14 2dd5B1 GLU 69 HB2 -0.66 0.13 0.16 -0.04 2.09 1.67 2dd5B1 GLU 69 HB3 -1.21 0.03 0.05 -0.04 1.99 0.81 2dd5B1 GLU 69 HG2 -1.51 0.01 0.01 -0.04 2.34 0.81 2dd5B1 GLU 69 HG3 -1.86 -0.06 0.05 -0.04 2.34 0.42 2dd5B1 LEU 70 H -0.27 0.45 -0.15 -0.55 8.37 7.86 2dd5B1 LEU 70 HA -0.17 0.04 0.44 -0.75 4.35 3.91 2dd5B1 LEU 70 HB2 -0.11 0.00 0.07 -0.04 1.64 1.56 2dd5B1 LEU 70 HB3 -0.06 0.13 0.15 -0.04 1.64 1.82 2dd5B1 LEU 70 HG 0.01 0.00 -0.24 -0.04 1.64 1.38 2dd5B1 LEU 70 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 2dd5B1 LEU 70 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2dd5B1 ASN 71 H 0.03 0.47 -0.15 -0.55 8.53 8.33 2dd5B1 ASN 71 HA 0.07 0.04 0.42 -0.75 4.76 4.54 2dd5B1 ASN 71 HB2 0.24 0.03 0.14 -0.04 2.88 3.24 2dd5B1 ASN 71 HB3 0.16 -0.00 -0.02 -0.04 2.79 2.89 2dd5B1 ASN 71 HD21 -0.05 -0.04 -0.05 -0.04 7.03 6.85 2dd5B1 ASN 71 HD22 0.25 -0.04 -0.09 -0.04 7.74 7.82 2dd5B1 THR 72 H 0.06 0.46 -0.30 -0.55 8.28 7.95 2dd5B1 THR 72 HA 0.20 0.04 0.42 -0.75 4.39 4.29 2dd5B1 THR 72 HB -0.08 0.06 0.21 -0.04 4.32 4.47 2dd5B1 THR 72 HG23 0.43 0.00 -0.17 -0.04 1.22 1.44 2dd5B1 PHE 73 H -0.07 0.61 -0.08 -0.55 8.34 8.24 2dd5B1 PHE 73 HA 0.07 0.00 0.40 -0.75 4.62 4.33 2dd5B1 PHE 73 HB2 -0.37 0.02 0.13 -0.04 3.15 2.89 2dd5B1 PHE 73 HB3 -0.16 0.10 0.17 -0.04 3.06 3.14 2dd5B1 PHE 73 HD2 -0.27 0.01 -0.02 -0.04 7.28 6.96 2dd5B1 PHE 73 HE2 0.12 0.01 -0.03 -0.04 7.38 7.44 2dd5B1 PHE 73 HZ 0.08 0.01 -0.02 -0.04 7.32 7.35 2dd5B1 ALA 74 H 0.10 0.56 -0.16 -0.55 8.40 8.36 2dd5B1 ALA 74 HA -0.08 -0.01 0.38 -0.75 4.34 3.88 2dd5B1 ALA 74 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 2dd5B1 THR 75 H 0.10 0.52 -0.25 -0.55 8.28 8.10 2dd5B1 THR 75 HA 0.08 0.01 0.43 -0.75 4.39 4.16 2dd5B1 THR 75 HB 0.16 0.11 0.19 -0.04 4.32 4.74 2dd5B1 THR 75 HG23 0.08 -0.02 -0.15 -0.04 1.22 1.09 2dd5B1 CYS 76 H 0.23 0.60 -0.11 -0.55 8.50 8.67 2dd5B1 CYS 76 HA 0.50 0.02 0.41 -0.75 4.58 4.76 2dd5B1 CYS 76 HB2 0.50 0.11 0.16 -0.04 2.97 3.70 2dd5B1 CYS 76 HB3 0.49 -0.08 -0.02 -0.04 2.97 3.33 2dd5B1 GLU 77 H -0.02 0.60 -0.09 -0.55 8.60 8.55 2dd5B1 GLU 77 HA 0.11 0.01 0.52 -0.75 4.29 4.16 2dd5B1 GLU 77 HB2 -0.20 0.10 0.13 -0.04 2.09 2.08 2dd5B1 GLU 77 HB3 -0.05 -0.04 0.04 -0.04 1.99 1.90 2dd5B1 GLU 77 HG2 -0.62 0.07 0.04 -0.04 2.34 1.78 2dd5B1 GLU 77 HG3 -0.62 -0.02 -0.00 -0.04 2.34 1.67 2dd5B1 CYS 78 H 0.13 0.64 -0.14 -0.55 8.50 8.58 2dd5B1 CYS 78 HA 0.42 0.00 0.48 -0.75 4.58 4.73 2dd5B1 CYS 78 HB2 0.10 0.11 0.18 -0.04 2.97 3.31 2dd5B1 CYS 78 HB3 0.05 -0.04 0.01 -0.04 2.97 2.95 2dd5B1 LEU 79 H 0.17 0.57 -0.19 -0.55 8.37 8.37 2dd5B1 LEU 79 HA -0.07 0.05 0.41 -0.75 4.35 3.99 2dd5B1 LEU 79 HB2 0.17 0.12 0.11 -0.04 1.64 2.00 2dd5B1 LEU 79 HB3 -0.52 -0.08 -0.04 -0.04 1.64 0.96 2dd5B1 LEU 79 HG -0.05 0.18 0.06 -0.04 1.64 1.79 2dd5B1 LEU 79 HD13 -0.31 -0.03 -0.07 -0.04 0.93 0.49 2dd5B1 LEU 79 HD23 -0.25 -0.01 -0.02 -0.04 0.89 0.56 2dd5B1 ALA 80 H 0.40 0.34 -0.35 -0.55 8.40 8.24 2dd5B1 ALA 80 HA 0.50 0.30 0.56 -0.75 4.34 4.96 2dd5B1 ALA 80 HB3 0.19 -0.02 0.08 -0.04 1.41 1.62 2dd5B1 TRP 81 H 0.36 0.68 0.04 -0.55 7.97 8.50 2dd5B1 TRP 81 HA 0.04 -0.03 0.43 -0.75 4.62 4.31 2dd5B1 TRP 81 HB2 0.03 -0.01 0.15 -0.04 3.23 3.35 2dd5B1 TRP 81 HB3 0.02 0.07 0.24 -0.04 3.23 3.53 2dd5B1 TRP 81 HD1 0.02 0.00 0.09 -0.04 7.22 7.29 2dd5B1 TRP 81 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.14 2dd5B1 TRP 81 HE3 0.00 -0.01 0.01 -0.04 7.59 7.55 2dd5B1 TRP 81 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 2dd5B1 TRP 81 HZ3 0.00 -0.02 -0.01 -0.04 7.13 7.06 2dd5B1 TRP 81 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.13 2dd5B1 ARG 82 H 0.07 0.57 -0.26 -0.55 8.46 8.29 2dd5B1 ARG 82 HA -0.16 0.11 0.64 -0.75 4.34 4.18 2dd5B1 ARG 82 HB2 -0.17 0.04 0.11 -0.04 1.90 1.84 2dd5B1 ARG 82 HB3 -0.22 -0.04 0.18 -0.04 1.80 1.68 2dd5B1 ARG 82 HG2 -0.47 0.09 0.05 -0.04 1.67 1.30 2dd5B1 ARG 82 HG3 -0.39 -0.06 0.02 -0.04 1.67 1.20 2dd5B1 ARG 82 HD2 -0.44 0.00 0.00 -0.04 3.22 2.74 2dd5B1 ARG 82 HD3 -0.91 0.04 -0.29 -0.04 3.22 2.01 2dd5B1 GLY 83 H 0.12 0.51 -0.64 -0.55 8.43 7.87 2dd5B1 GLY 83 HA2 0.11 0.02 0.29 -0.51 4.01 3.93 2dd5B1 GLY 83 HA3 0.04 0.01 0.32 -0.51 4.01 3.87 2dd5B1 VAL 84 H -0.01 0.62 -0.03 -0.55 8.24 8.28 2dd5B1 VAL 84 HA -0.05 0.08 0.52 -0.75 4.13 3.93 2dd5B1 VAL 84 HB -0.34 -0.01 0.04 -0.04 2.12 1.76 2dd5B1 VAL 84 HG13 -0.29 -0.03 -0.13 -0.04 0.97 0.48 2dd5B1 VAL 84 HG23 -0.47 0.01 -0.01 -0.04 0.95 0.43 2dd5B1 TRP 85 H 0.36 0.34 -0.07 -0.55 7.97 8.05 2dd5B1 TRP 85 HA 0.04 0.12 0.35 -0.75 4.62 4.38 2dd5B1 TRP 85 HB2 0.02 -0.13 0.10 -0.04 3.23 3.18 2dd5B1 TRP 85 HB3 0.05 0.18 -0.10 -0.04 3.23 3.31 2dd5B1 TRP 85 HD1 0.03 -0.02 -0.34 -0.04 7.22 6.85 2dd5B1 TRP 85 HE1 0.04 0.23 -0.05 -0.04 10.20 10.38 2dd5B1 TRP 85 HE3 0.01 0.02 -0.14 -0.04 7.59 7.43 2dd5B1 TRP 85 HZ2 0.06 -0.04 -0.02 -0.04 7.44 7.40 2dd5B1 TRP 85 HZ3 -0.01 0.06 -0.09 -0.04 7.13 7.05 2dd5B1 TRP 85 HH2 0.01 -0.00 -0.28 -0.04 7.19 6.88 2dd5B1 THR 86 H 0.14 0.09 0.17 -0.55 8.28 8.13 2dd5B1 THR 86 HA 0.05 0.29 0.83 -0.75 4.39 4.81 2dd5B1 THR 86 HB -0.01 -0.04 0.16 -0.04 4.32 4.39 2dd5B1 THR 86 HG23 0.06 0.06 -0.01 -0.04 1.22 1.29 2dd5B1 ALA 87 H -0.09 0.25 0.15 -0.55 8.40 8.16 2dd5B1 ALA 87 HA -0.45 0.12 0.38 -0.75 4.34 3.64 2dd5B1 ALA 87 HB3 -0.11 0.04 0.09 -0.04 1.41 1.39 2dd5B1 GLU 88 H -0.11 0.10 -0.18 -0.55 8.60 7.87 2dd5B1 GLU 88 HA -0.12 0.10 0.43 -0.75 4.29 3.94 2dd5B1 GLU 88 HB2 -0.05 -0.03 0.08 -0.04 2.09 2.05 2dd5B1 GLU 88 HB3 -0.05 0.08 -0.07 -0.04 1.99 1.91 2dd5B1 GLU 88 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.25 2dd5B1 GLU 88 HG3 -0.03 0.07 0.01 -0.04 2.34 2.35 2dd5B1 GLU 89 H -0.12 0.09 -0.24 -0.55 8.60 7.78 2dd5B1 GLU 89 HA -0.04 0.08 0.44 -0.75 4.29 4.01 2dd5B1 GLU 89 HB2 0.03 0.05 0.17 -0.04 2.09 2.30 2dd5B1 GLU 89 HB3 0.13 0.08 0.03 -0.04 1.99 2.19 2dd5B1 GLU 89 HG2 0.04 0.06 0.05 -0.04 2.34 2.45 2dd5B1 GLU 89 HG3 0.02 -0.11 0.07 -0.04 2.34 2.28 2dd5B1 ARG 90 H -0.58 0.36 -0.24 -0.55 8.46 7.45 2dd5B1 ARG 90 HA -0.74 0.06 0.37 -0.75 4.34 3.27 2dd5B1 ARG 90 HB2 -2.44 0.02 0.01 -0.04 1.90 -0.54 2dd5B1 ARG 90 HB3 -0.87 0.12 0.17 -0.04 1.80 1.17 2dd5B1 ARG 90 HG2 -0.78 -0.02 -0.31 -0.04 1.67 0.52 2dd5B1 ARG 90 HG3 -0.94 -0.00 -0.05 -0.04 1.67 0.64 2dd5B1 ARG 90 HD2 -0.60 -0.02 -0.07 -0.04 3.22 2.50 2dd5B1 ARG 90 HD3 -0.59 0.03 -0.07 -0.04 3.22 2.56 2dd5B1 ARG 91 H -0.35 0.62 -0.02 -0.55 8.46 8.16 2dd5B1 ARG 91 HA -0.30 0.00 0.36 -0.75 4.34 3.66 2dd5B1 ARG 91 HB2 -0.13 0.06 0.13 -0.04 1.90 1.92 2dd5B1 ARG 91 HB3 -0.07 -0.01 -0.01 -0.04 1.80 1.66 2dd5B1 ARG 91 HG2 -0.24 -0.03 0.01 -0.04 1.67 1.36 2dd5B1 ARG 91 HG3 -0.22 0.21 0.02 -0.04 1.67 1.64 2dd5B1 ARG 91 HD2 -0.06 -0.02 -0.04 -0.04 3.22 3.06 2dd5B1 ARG 91 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.13 2dd5B1 ARG 92 H -0.14 0.55 -0.18 -0.55 8.46 8.13 2dd5B1 ARG 92 HA -0.16 0.01 0.41 -0.75 4.34 3.85 2dd5B1 ARG 92 HB2 -0.08 0.01 0.12 -0.04 1.90 1.91 2dd5B1 ARG 92 HB3 -0.07 0.11 0.17 -0.04 1.80 1.97 2dd5B1 ARG 92 HG2 -0.10 -0.05 0.04 -0.04 1.67 1.52 2dd5B1 ARG 92 HG3 -0.05 -0.00 0.01 -0.04 1.67 1.58 2dd5B1 ARG 92 HD2 -0.05 0.01 -0.48 -0.04 3.22 2.66 2dd5B1 ARG 92 HD3 -0.04 0.00 -0.07 -0.04 3.22 3.07 2dd5B1 LYS 93 H -0.09 0.55 -0.11 -0.55 8.42 8.21 2dd5B1 LYS 93 HA -0.02 0.00 0.51 -0.75 4.32 4.06 2dd5B1 LYS 93 HB2 0.06 0.07 0.14 -0.04 1.87 2.10 2dd5B1 LYS 93 HB3 0.09 -0.04 0.03 -0.04 1.79 1.82 2dd5B1 LYS 93 HG2 0.05 -0.04 0.02 -0.04 1.46 1.46 2dd5B1 LYS 93 HG3 0.04 0.16 0.11 -0.04 1.46 1.73 2dd5B1 LYS 93 HD2 0.19 -0.02 -0.04 -0.04 1.69 1.78 2dd5B1 LYS 93 HD3 0.39 -0.01 -0.08 -0.04 1.68 1.94 2dd5B1 LYS 93 HE2 0.18 -0.03 -0.10 -0.04 2.99 3.00 2dd5B1 LYS 93 HE3 0.17 -0.00 -0.05 -0.04 2.99 3.06 2dd5B1 GLN 94 H -0.15 0.76 -0.02 -0.55 8.47 8.51 2dd5B1 GLN 94 HA -0.03 0.09 0.50 -0.75 4.36 4.17 2dd5B1 GLN 94 HB2 -0.21 -0.05 0.03 -0.04 2.15 1.87 2dd5B1 GLN 94 HB3 -0.34 0.05 0.05 -0.04 2.02 1.74 2dd5B1 GLN 94 HG2 -0.24 0.04 -0.41 -0.04 2.40 1.75 2dd5B1 GLN 94 HG3 -0.21 0.02 -0.37 -0.04 2.39 1.79 2dd5B1 GLN 94 HE21 -1.59 -0.05 -0.09 -0.04 6.97 5.20 2dd5B1 GLN 94 HE22 -0.53 0.05 -0.15 -0.04 7.69 7.02 2dd5B1 ASN 95 H -0.13 0.76 0.06 -0.55 8.53 8.67 2dd5B1 ASN 95 HA 0.15 0.21 0.78 -0.75 4.76 5.15 2dd5B1 ASN 95 HB2 -0.04 0.06 0.03 -0.04 2.88 2.89 2dd5B1 ASN 95 HB3 0.14 -0.03 0.11 -0.04 2.79 2.96 2dd5B1 ASN 95 HD21 -0.13 -0.05 -0.02 -0.04 7.03 6.78 2dd5B1 ASN 95 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 2dd5B1 CYS 96 H -0.15 0.18 -0.24 -0.55 8.50 7.74 2dd5B1 CYS 96 HA -0.32 0.13 1.00 -0.75 4.58 4.63 2dd5B1 CYS 96 HB2 -0.23 0.25 0.26 -0.04 2.97 3.21 2dd5B1 CYS 96 HB3 -0.25 0.01 0.07 -0.04 2.97 2.76 2dd5B1 ASP 97 H -0.10 0.59 0.28 -0.55 8.40 8.63 2dd5B1 ASP 97 HA -0.05 0.05 0.40 -0.75 4.63 4.26 2dd5B1 ASP 97 HB2 -0.02 0.16 0.29 -0.04 2.71 3.10 2dd5B1 ASP 97 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.69 2dd5B1 VAL 98 H -0.01 0.13 -0.43 -0.55 8.24 7.37 2dd5B1 VAL 98 HA 0.03 0.02 0.37 -0.75 4.13 3.80 2dd5B1 VAL 98 HB 0.08 -0.11 0.01 -0.04 2.12 2.06 2dd5B1 VAL 98 HG13 0.05 0.04 0.06 -0.04 0.97 1.08 2dd5B1 VAL 98 HG23 0.13 0.01 -0.28 -0.04 0.95 0.77 2dd5B1 GLY 99 H -0.03 0.42 -0.47 -0.55 8.43 7.81 2dd5B1 GLY 99 HA2 -0.01 0.10 0.37 -0.51 4.01 3.95 2dd5B1 GLY 99 HA3 0.02 0.08 0.52 -0.51 4.01 4.12 2dd5B1 GLN 100 H 0.02 0.22 0.15 -0.55 8.47 8.32 2dd5B1 GLN 100 HA 0.11 0.09 0.33 -0.75 4.36 4.13 2dd5B1 GLN 100 HB2 0.03 0.11 0.16 -0.04 2.15 2.40 2dd5B1 GLN 100 HB3 0.06 -0.06 0.14 -0.04 2.02 2.11 2dd5B1 GLN 100 HG2 0.04 0.02 -0.02 -0.04 2.40 2.40 2dd5B1 GLN 100 HG3 0.08 -0.02 -0.21 -0.04 2.39 2.20 2dd5B1 GLN 100 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 2dd5B1 GLN 100 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 2dd5B1 THR 101 H 0.06 0.10 -0.11 -0.55 8.28 7.78 2dd5B1 THR 101 HA 0.07 0.10 0.39 -0.75 4.39 4.19 2dd5B1 THR 101 HB 0.05 -0.01 0.10 -0.04 4.32 4.42 2dd5B1 THR 101 HG23 0.05 0.01 -0.12 -0.04 1.22 1.11 2dd5B1 VAL 102 H 0.07 0.22 -0.10 -0.55 8.24 7.88 2dd5B1 VAL 102 HA 0.06 0.01 0.46 -0.75 4.13 3.91 2dd5B1 VAL 102 HB 0.08 0.28 0.05 -0.04 2.12 2.49 2dd5B1 VAL 102 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 2dd5B1 VAL 102 HG23 0.05 -0.03 0.03 -0.04 0.95 0.96 2dd5B1 TYR 103 H 0.19 0.54 -0.34 -0.55 8.29 8.13 2dd5B1 TYR 103 HA 0.04 -0.01 0.23 -0.75 4.56 4.07 2dd5B1 TYR 103 HB2 0.02 0.04 -0.18 -0.04 3.06 2.90 2dd5B1 TYR 103 HB3 0.03 0.08 -0.00 -0.04 2.98 3.04 2dd5B1 TYR 103 HD2 0.03 0.01 -0.11 -0.04 7.15 7.03 2dd5B1 TYR 103 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.77 2dd5B1 LEU 104 H 0.10 0.35 -0.22 -0.55 8.37 8.06 2dd5B1 LEU 104 HA -0.12 0.18 0.90 -0.75 4.35 4.56 2dd5B1 LEU 104 HB2 0.07 0.05 0.06 -0.04 1.64 1.78 2dd5B1 LEU 104 HB3 0.03 -0.05 0.07 -0.04 1.64 1.65 2dd5B1 LEU 104 HG 0.22 -0.03 -0.18 -0.04 1.64 1.62 2dd5B1 LEU 104 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 2dd5B1 LEU 104 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2dd5B1 GLY 105 H 0.05 0.30 -0.09 -0.55 8.43 8.14 2dd5B1 GLY 105 HA2 0.03 0.05 0.58 -0.51 4.01 4.17 2dd5B1 GLY 105 HA3 0.04 -0.01 0.33 -0.51 4.01 3.87 2dd5B1 MET 106 H 0.04 0.49 -0.02 -0.55 8.47 8.44 2dd5B1 MET 106 HA 0.07 0.12 0.76 -0.75 4.52 4.71 2dd5B1 MET 106 HB2 0.07 0.20 0.06 -0.04 2.15 2.44 2dd5B1 MET 106 HB3 0.10 -0.09 0.06 -0.04 2.03 2.06 2dd5B1 MET 106 HG2 0.05 -0.04 -0.09 -0.04 2.63 2.51 2dd5B1 MET 106 HG3 0.06 -0.04 -0.02 -0.04 2.56 2.53 2dd5B1 MET 106 HE3 0.04 -0.03 -0.01 -0.04 2.10 2.07 2dd5B1 PRO 107 HA 0.13 0.20 0.55 -0.51 4.44 4.80 2dd5B1 PRO 107 HB2 0.33 -0.24 0.00 -0.04 2.28 2.34 2dd5B1 PRO 107 HB3 0.21 0.05 0.10 -0.04 2.02 2.34 2dd5B1 PRO 107 HG2 0.22 0.02 0.07 -0.04 2.03 2.29 2dd5B1 PRO 107 HG3 0.14 0.15 0.04 -0.04 2.03 2.32 2dd5B1 PRO 107 HD2 0.17 -0.02 0.19 -0.04 3.68 3.98 2dd5B1 PRO 107 HD3 0.10 0.22 0.23 -0.04 3.65 4.16 2dd5B1 TYR 108 H 0.22 0.20 0.16 -0.55 8.29 8.31 2dd5B1 TYR 108 HA 0.08 0.20 0.40 -0.75 4.56 4.49 2dd5B1 TYR 108 HB2 -0.04 0.13 0.17 -0.04 3.06 3.27 2dd5B1 TYR 108 HB3 -0.09 -0.13 0.20 -0.04 2.98 2.92 2dd5B1 TYR 108 HD2 -0.51 -0.02 -0.01 -0.04 7.15 6.57 2dd5B1 TYR 108 HE2 -0.85 0.01 -0.03 -0.04 6.85 5.93 2dd5B1 TYR 109 H 0.33 0.13 -0.05 -0.55 8.29 8.15 2dd5B1 TYR 109 HA 0.07 0.09 0.45 -0.75 4.56 4.42 2dd5B1 TYR 109 HB2 -0.16 0.00 0.08 -0.04 3.06 2.95 2dd5B1 TYR 109 HB3 -0.17 0.00 0.03 -0.04 2.98 2.80 2dd5B1 TYR 109 HD2 -0.33 -0.03 0.04 -0.04 7.15 6.79 2dd5B1 TYR 109 HE2 -0.84 0.02 -0.02 -0.04 6.85 5.97 2dd5B1 GLY 110 H 0.41 0.20 -0.67 -0.55 8.43 7.82 2dd5B1 GLY 110 HA2 0.40 0.02 0.47 -0.51 4.01 4.39 2dd5B1 GLY 110 HA3 0.28 0.12 0.27 -0.51 4.01 4.17 2dd5B1 ARG 111 H 0.25 0.57 -0.12 -0.55 8.46 8.61 2dd5B1 ARG 111 HA 0.15 0.03 0.43 -0.75 4.34 4.19 2dd5B1 ARG 111 HB2 0.12 0.13 0.12 -0.04 1.90 2.22 2dd5B1 ARG 111 HB3 0.07 0.09 0.02 -0.04 1.80 1.93 2dd5B1 ARG 111 HG2 0.10 -0.08 -0.09 -0.04 1.67 1.56 2dd5B1 ARG 111 HG3 0.11 0.09 -0.10 -0.04 1.67 1.73 2dd5B1 ARG 111 HD2 0.16 0.05 -0.02 -0.04 3.22 3.36 2dd5B1 ARG 111 HD3 0.04 0.12 -0.08 -0.04 3.22 3.26 2dd5B1 TRP 112 H 0.54 0.25 -0.20 -0.55 7.97 8.02 2dd5B1 TRP 112 HA 0.12 0.05 0.36 -0.75 4.62 4.40 2dd5B1 TRP 112 HB2 0.38 0.05 0.12 -0.04 3.23 3.74 2dd5B1 TRP 112 HB3 0.31 -0.01 -0.10 -0.04 3.23 3.38 2dd5B1 TRP 112 HD1 -0.50 0.38 -0.06 -0.04 7.22 6.99 2dd5B1 TRP 112 HE1 -1.36 0.02 -0.08 -0.04 10.20 8.73 2dd5B1 TRP 112 HE3 0.28 0.01 -0.06 -0.04 7.59 7.78 2dd5B1 TRP 112 HZ2 0.03 0.02 -0.04 -0.04 7.44 7.40 2dd5B1 TRP 112 HZ3 0.20 -0.00 -0.03 -0.04 7.13 7.26 2dd5B1 TRP 112 HH2 0.31 -0.00 -0.03 -0.04 7.19 7.42 2dd5B1 LEU 113 H 0.50 0.49 -0.24 -0.55 8.37 8.58 2dd5B1 LEU 113 HA 0.32 0.01 0.43 -0.75 4.35 4.35 2dd5B1 LEU 113 HB2 0.45 -0.02 0.10 -0.04 1.64 2.13 2dd5B1 LEU 113 HB3 0.27 0.13 0.17 -0.04 1.64 2.18 2dd5B1 LEU 113 HG 0.08 0.02 -0.26 -0.04 1.64 1.44 2dd5B1 LEU 113 HD13 0.16 -0.02 0.02 -0.04 0.93 1.04 2dd5B1 LEU 113 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 2dd5B1 LEU 114 H 0.20 0.65 -0.06 -0.55 8.37 8.61 2dd5B1 LEU 114 HA 0.09 -0.00 0.41 -0.75 4.35 4.09 2dd5B1 LEU 114 HB2 0.12 0.11 0.15 -0.04 1.64 1.98 2dd5B1 LEU 114 HB3 0.08 -0.03 -0.00 -0.04 1.64 1.65 2dd5B1 LEU 114 HG 0.09 0.09 0.08 -0.04 1.64 1.86 2dd5B1 LEU 114 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 2dd5B1 LEU 114 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2dd5B1 THR 115 H 0.18 0.52 -0.37 -0.55 8.28 8.07 2dd5B1 THR 115 HA 0.14 0.03 0.44 -0.75 4.39 4.24 2dd5B1 THR 115 HB 0.20 0.10 0.07 -0.04 4.32 4.65 2dd5B1 THR 115 HG23 0.29 -0.02 -0.08 -0.04 1.22 1.37 2dd5B1 ALA 116 H 0.24 0.42 -0.22 -0.55 8.40 8.30 2dd5B1 ALA 116 HA -0.11 0.02 0.46 -0.75 4.34 3.96 2dd5B1 ALA 116 HB3 0.17 0.03 0.07 -0.04 1.41 1.64 2dd5B1 ALA 117 H 0.08 0.48 -0.19 -0.55 8.40 8.23 2dd5B1 ALA 117 HA -0.00 0.01 0.39 -0.75 4.34 3.98 2dd5B1 ALA 117 HB3 0.04 0.04 0.08 -0.04 1.41 1.54 2dd5B1 ARG 118 H 0.05 0.39 -0.27 -0.55 8.46 8.08 2dd5B1 ARG 118 HA 0.02 -0.02 0.38 -0.75 4.34 3.96 2dd5B1 ARG 118 HB2 0.07 0.13 0.11 -0.04 1.90 2.17 2dd5B1 ARG 118 HB3 0.10 0.14 0.17 -0.04 1.80 2.16 2dd5B1 ARG 118 HG2 0.07 0.02 -0.04 -0.04 1.67 1.67 2dd5B1 ARG 118 HG3 0.05 -0.07 -0.14 -0.04 1.67 1.46 2dd5B1 ARG 118 HD2 0.03 -0.03 0.03 -0.04 3.22 3.20 2dd5B1 ARG 118 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 2dd5B1 ILE 119 H -0.05 0.60 -0.12 -0.55 8.25 8.12 2dd5B1 ILE 119 HA 0.00 -0.01 0.36 -0.75 4.18 3.79 2dd5B1 ILE 119 HB -0.28 0.03 0.07 -0.04 1.89 1.67 2dd5B1 ILE 119 HG12 -0.45 -0.01 -0.15 -0.04 1.49 0.83 2dd5B1 ILE 119 HG13 -0.11 0.00 -0.12 -0.04 1.21 0.95 2dd5B1 ILE 119 HG23 -0.88 0.05 -0.03 -0.04 0.93 0.02 2dd5B1 ILE 119 HD13 0.20 -0.01 0.01 -0.04 0.88 1.05 2dd5B1 LEU 120 H -0.11 0.39 -0.36 -0.55 8.37 7.75 2dd5B1 LEU 120 HA 0.09 0.03 0.34 -0.75 4.35 4.05 2dd5B1 LEU 120 HB2 -0.03 0.17 0.07 -0.04 1.64 1.82 2dd5B1 LEU 120 HB3 0.01 -0.09 -0.04 -0.04 1.64 1.47 2dd5B1 LEU 120 HG -0.11 0.36 0.09 -0.04 1.64 1.94 2dd5B1 LEU 120 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.78 2dd5B1 LEU 120 HD23 -0.13 -0.02 -0.05 -0.04 0.89 0.65 2dd5B1 VAL 121 H -0.02 0.37 -0.23 -0.55 8.24 7.81 2dd5B1 VAL 121 HA -0.04 0.29 0.62 -0.75 4.13 4.24 2dd5B1 VAL 121 HB -0.03 0.11 0.15 -0.04 2.12 2.31 2dd5B1 VAL 121 HG13 -0.05 -0.04 -0.08 -0.04 0.97 0.76 2dd5B1 VAL 121 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.80 2dd5B1 ASP 122 H -0.02 0.71 0.12 -0.55 8.40 8.66 2dd5B1 ASP 122 HA -0.04 0.01 0.43 -0.75 4.63 4.28 2dd5B1 ASP 122 HB2 0.01 0.04 0.10 -0.04 2.71 2.82 2dd5B1 ASP 122 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.65 2dd5B1 LYS 123 H -0.07 0.52 -0.24 -0.55 8.42 8.08 2dd5B1 LYS 123 HA -0.18 0.14 0.79 -0.75 4.32 4.32 2dd5B1 LYS 123 HB2 -0.05 0.13 0.12 -0.04 1.87 2.02 2dd5B1 LYS 123 HB3 -0.50 -0.02 0.19 -0.04 1.79 1.41 2dd5B1 LYS 123 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.37 2dd5B1 LYS 123 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.33 2dd5B1 LYS 123 HD2 0.19 0.10 0.10 -0.04 1.69 2.05 2dd5B1 LYS 123 HD3 0.14 -0.02 0.09 -0.04 1.68 1.85 2dd5B1 LYS 123 HE2 0.08 -0.06 0.03 -0.04 2.99 3.00 2dd5B1 LYS 123 HE3 0.14 -0.10 0.03 -0.04 2.99 3.02 2dd5B1 GLN 124 H -0.15 0.41 -0.62 -0.55 8.47 7.57 2dd5B1 GLN 124 HA -0.12 0.13 0.34 -0.75 4.36 3.95 2dd5B1 GLN 124 HB2 -0.22 0.12 -0.26 -0.04 2.15 1.74 2dd5B1 GLN 124 HB3 -0.13 -0.10 0.16 -0.04 2.02 1.91 2dd5B1 GLN 124 HG2 -0.09 -0.08 0.05 -0.04 2.40 2.24 2dd5B1 GLN 124 HG3 -0.11 0.14 -0.09 -0.04 2.39 2.29 2dd5B1 GLN 124 HE21 -0.06 -0.04 0.01 -0.04 6.97 6.85 2dd5B1 GLN 124 HE22 -0.06 -0.06 0.02 -0.04 7.69 7.55 2dd5B1 PHE 125 H -0.12 0.37 -0.12 -0.55 8.34 7.92 2dd5B1 PHE 125 HA -0.05 0.08 0.61 -0.75 4.62 4.51 2dd5B1 PHE 125 HB2 -0.08 0.01 0.12 -0.04 3.15 3.15 2dd5B1 PHE 125 HB3 -0.07 -0.08 0.06 -0.04 3.06 2.94 2dd5B1 PHE 125 HD2 -0.08 -0.03 0.01 -0.04 7.28 7.14 2dd5B1 PHE 125 HE2 -0.06 0.00 0.03 -0.04 7.38 7.32 2dd5B1 PHE 125 HZ -0.04 0.01 0.04 -0.04 7.32 7.30 2dd5B1 VAL 126 H 0.02 0.48 -0.00 -0.55 8.24 8.19 2dd5B1 VAL 126 HA 0.01 0.11 0.67 -0.75 4.13 4.17 2dd5B1 VAL 126 HB 0.00 -0.03 -0.19 -0.04 2.12 1.86 2dd5B1 VAL 126 HG13 -0.02 0.06 -0.13 -0.04 0.97 0.84 2dd5B1 VAL 126 HG23 0.02 0.00 -0.22 -0.04 0.95 0.71 2dd5B1 THR 127 H -0.03 0.08 0.11 -0.55 8.28 7.90 2dd5B1 THR 127 HA -0.05 0.27 0.67 -0.75 4.39 4.52 2dd5B1 THR 127 HB -0.05 -0.03 0.17 -0.04 4.32 4.37 2dd5B1 THR 127 HG23 -0.03 0.07 0.03 -0.04 1.22 1.24 2dd5B1 LEU 128 H -0.09 0.25 0.19 -0.55 8.37 8.17 2dd5B1 LEU 128 HA -0.18 0.13 0.41 -0.75 4.35 3.96 2dd5B1 LEU 128 HB2 -0.13 0.10 0.14 -0.04 1.64 1.70 2dd5B1 LEU 128 HB3 -0.17 -0.01 0.10 -0.04 1.64 1.51 2dd5B1 LEU 128 HG -0.99 -0.05 -0.07 -0.04 1.64 0.49 2dd5B1 LEU 128 HD13 -0.18 0.01 0.04 -0.04 0.93 0.77 2dd5B1 LEU 128 HD23 -0.06 0.02 -0.00 -0.04 0.89 0.81 2dd5B1 THR 129 H -0.10 0.08 -0.17 -0.55 8.28 7.54 2dd5B1 THR 129 HA -0.05 0.11 0.40 -0.75 4.39 4.09 2dd5B1 THR 129 HB -0.03 -0.04 0.06 -0.04 4.32 4.27 2dd5B1 THR 129 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2dd5B1 GLU 130 H -0.04 0.06 -0.26 -0.55 8.60 7.81 2dd5B1 GLU 130 HA -0.00 0.06 0.38 -0.75 4.29 3.98 2dd5B1 GLU 130 HB2 -0.02 0.09 0.13 -0.04 2.09 2.24 2dd5B1 GLU 130 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 2dd5B1 GLU 130 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 2dd5B1 GLU 130 HG3 -0.02 -0.09 0.07 -0.04 2.34 2.26 2dd5B1 LEU 131 H -0.07 0.38 -0.32 -0.55 8.37 7.82 2dd5B1 LEU 131 HA 0.01 0.05 0.41 -0.75 4.35 4.05 2dd5B1 LEU 131 HB2 -0.04 0.03 0.02 -0.04 1.64 1.62 2dd5B1 LEU 131 HB3 -0.10 0.09 0.14 -0.04 1.64 1.72 2dd5B1 LEU 131 HG 0.08 -0.01 -0.23 -0.04 1.64 1.43 2dd5B1 LEU 131 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 2dd5B1 LEU 131 HD23 0.00 0.01 -0.05 -0.04 0.89 0.82 2dd5B1 HIS 132 H -0.04 0.65 -0.03 -0.55 8.41 8.44 2dd5B1 HIS 132 HA -0.01 0.02 0.43 -0.75 4.63 4.32 2dd5B1 HIS 132 HB2 -0.00 0.07 0.20 -0.04 3.26 3.49 2dd5B1 HIS 132 HB3 -0.01 -0.03 0.01 -0.04 3.20 3.14 2dd5B1 HIS 132 HD2 -0.00 -0.04 -0.05 -0.04 6.97 6.83 2dd5B1 HIS 132 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.67 2dd5B1 ASN 133 H 0.07 0.66 -0.12 -0.55 8.53 8.61 2dd5B1 ASN 133 HA 0.04 0.01 0.41 -0.75 4.76 4.46 2dd5B1 ASN 133 HB2 0.02 0.09 0.13 -0.04 2.88 3.08 2dd5B1 ASN 133 HB3 0.02 -0.04 -0.00 -0.04 2.79 2.73 2dd5B1 ASN 133 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.89 2dd5B1 ASN 133 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 2dd5B1 LYS 134 H 0.03 0.54 -0.22 -0.55 8.42 8.22 2dd5B1 LYS 134 HA 0.01 -0.00 0.44 -0.75 4.32 4.02 2dd5B1 LYS 134 HB2 0.01 0.10 0.15 -0.04 1.87 2.08 2dd5B1 LYS 134 HB3 0.02 0.12 0.15 -0.04 1.79 2.05 2dd5B1 LYS 134 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 2dd5B1 LYS 134 HG3 0.02 -0.05 -0.11 -0.04 1.46 1.27 2dd5B1 LYS 134 HD2 0.01 -0.05 0.08 -0.04 1.69 1.69 2dd5B1 LYS 134 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2dd5B1 LYS 134 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2dd5B1 LYS 134 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2dd5B1 ILE 135 H 0.04 0.55 -0.16 -0.55 8.25 8.12 2dd5B1 ILE 135 HA 0.01 -0.01 0.42 -0.75 4.18 3.85 2dd5B1 ILE 135 HB 0.03 0.16 0.18 -0.04 1.89 2.22 2dd5B1 ILE 135 HG12 0.01 -0.06 0.02 -0.04 1.49 1.42 2dd5B1 ILE 135 HG13 0.04 0.19 0.08 -0.04 1.21 1.48 2dd5B1 ILE 135 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2dd5B1 ILE 135 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.83 2dd5B1 VAL 136 H 0.02 0.47 -0.17 -0.55 8.24 8.00 2dd5B1 VAL 136 HA -0.01 0.01 0.42 -0.75 4.13 3.79 2dd5B1 VAL 136 HB 0.01 0.18 0.18 -0.04 2.12 2.44 2dd5B1 VAL 136 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 2dd5B1 VAL 136 HG23 -0.00 0.06 0.05 -0.04 0.95 1.02 2dd5B1 GLU 137 H 0.01 0.53 -0.16 -0.55 8.60 8.43 2dd5B1 GLU 137 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 2dd5B1 GLU 137 HB2 0.01 0.20 0.24 -0.04 2.09 2.50 2dd5B1 GLU 137 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.90 2dd5B1 GLU 137 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 2dd5B1 GLU 137 HG3 0.01 0.15 0.07 -0.04 2.34 2.53 2dd5B1 MET 138 H 0.01 0.61 -0.07 -0.55 8.47 8.47 2dd5B1 MET 138 HA 0.02 0.02 0.42 -0.75 4.52 4.22 2dd5B1 MET 138 HB2 -0.00 0.11 0.13 -0.04 2.15 2.35 2dd5B1 MET 138 HB3 0.01 -0.06 0.03 -0.04 2.03 1.98 2dd5B1 MET 138 HG2 0.01 0.33 0.08 -0.04 2.63 3.01 2dd5B1 MET 138 HG3 0.01 -0.06 -0.01 -0.04 2.56 2.46 2dd5B1 MET 138 HE3 0.02 0.04 -0.10 -0.04 2.10 2.01 2dd5B1 ARG 139 H -0.00 0.52 -0.23 -0.55 8.46 8.19 2dd5B1 ARG 139 HA -0.01 0.02 0.50 -0.75 4.34 4.09 2dd5B1 ARG 139 HB2 -0.01 0.15 0.20 -0.04 1.90 2.21 2dd5B1 ARG 139 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 2dd5B1 ARG 139 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.58 2dd5B1 ARG 139 HG3 -0.02 0.10 0.06 -0.04 1.67 1.77 2dd5B1 ARG 139 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.11 2dd5B1 ARG 139 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.12 2dd5B1 GLU 140 H 0.00 0.60 -0.05 -0.55 8.60 8.60 2dd5B1 GLU 140 HA -0.00 -0.02 0.48 -0.75 4.29 4.00 2dd5B1 GLU 140 HB2 0.00 0.11 0.13 -0.04 2.09 2.29 2dd5B1 GLU 140 HB3 0.00 -0.07 0.06 -0.04 1.99 1.95 2dd5B1 GLU 140 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.25 2dd5B1 GLU 140 HG3 -0.00 0.47 0.09 -0.04 2.34 2.85 2dd5B1 ARG 141 H 0.01 0.54 -0.22 -0.55 8.46 8.23 2dd5B1 ARG 141 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 2dd5B1 ARG 141 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 2dd5B1 ARG 141 HB3 0.02 0.11 0.14 -0.04 1.80 2.03 2dd5B1 ARG 141 HG2 0.02 0.34 -0.18 -0.04 1.67 1.80 2dd5B1 ARG 141 HG3 0.01 -0.08 0.01 -0.04 1.67 1.57 2dd5B1 ARG 141 HD2 0.03 -0.05 -0.00 -0.04 3.22 3.15 2dd5B1 ARG 141 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.09 2dd5B1 VAL 142 H 0.01 0.39 -0.25 -0.55 8.24 7.84 2dd5B1 VAL 142 HA 0.02 0.06 0.31 -0.75 4.13 3.76 2dd5B1 VAL 142 HB 0.00 0.09 0.16 -0.04 2.12 2.33 2dd5B1 VAL 142 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2dd5B1 VAL 142 HG23 0.01 0.11 0.04 -0.04 0.95 1.07 2dd5B1 ALA 143 H 0.00 0.56 -0.05 -0.55 8.40 8.36 2dd5B1 ALA 143 HA 0.00 0.02 0.43 -0.75 4.34 4.04 2dd5B1 ALA 143 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.49 2dd5B1 SER 144 H 0.00 0.60 -0.01 -0.55 8.46 8.51 2dd5B1 SER 144 HA 0.00 -0.02 0.31 -0.75 4.49 4.03 2dd5B1 SER 144 HB2 0.00 -0.07 0.11 -0.04 3.95 3.96 2dd5B1 SER 144 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 2dd5B1 GLY 145 H 0.01 0.28 -1.28 -0.55 8.43 6.88 2dd5B1 GLY 145 HA2 0.01 0.07 0.32 -0.51 4.01 3.91 2dd5B1 GLY 145 HA3 0.01 0.00 0.47 -0.51 4.01 3.98 2dd5B1 GLN 146 H 0.01 0.60 -0.09 -0.55 8.47 8.45 2dd5B1 GLN 146 HA 0.01 0.07 0.70 -0.75 4.36 4.39 2dd5B1 GLN 146 HB2 0.01 -0.02 -0.04 -0.04 2.15 2.06 2dd5B1 GLN 146 HB3 0.01 0.10 0.12 -0.04 2.02 2.22 2dd5B1 GLN 146 HG2 0.01 -0.03 0.18 -0.04 2.40 2.51 2dd5B1 GLN 146 HG3 0.01 -0.03 0.08 -0.04 2.39 2.41 2dd5B1 GLN 146 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.89 2dd5B1 GLN 146 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 2dd5B1 GLY 147 H 0.02 0.08 -0.50 -0.55 8.43 7.48 2dd5B1 GLY 147 HA2 0.02 0.22 -0.25 -0.51 4.01 3.50 2dd5B1 GLY 147 HA3 0.02 -0.02 0.26 -0.51 4.01 3.76 2dd5B1 LEU 148 H 0.03 0.57 0.05 -0.55 8.37 8.48 2dd5B1 LEU 148 HA 0.06 0.08 0.48 -0.75 4.35 4.22 2dd5B1 LEU 148 HB2 0.07 0.09 -0.51 -0.04 1.64 1.24 2dd5B1 LEU 148 HB3 0.16 -0.15 0.03 -0.04 1.64 1.64 2dd5B1 LEU 148 HG 0.15 -0.09 -0.04 -0.04 1.64 1.63 2dd5B1 LEU 148 HD13 0.04 0.03 0.01 -0.04 0.93 0.97 2dd5B1 LEU 148 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 2dd5B1 GLY 149 H 0.01 0.19 0.06 -0.55 8.43 8.15 2dd5B1 GLY 149 HA2 -0.05 0.08 0.32 -0.51 4.01 3.85 2dd5B1 GLY 149 HA3 -0.12 0.01 0.40 -0.51 4.01 3.79 2dd5B1 GLU 150 H -0.31 0.12 0.14 -0.55 8.60 8.00 2dd5B1 GLU 150 HA -0.06 0.21 0.69 -0.75 4.29 4.37 2dd5B1 GLU 150 HB2 -0.07 0.03 0.19 -0.04 2.09 2.20 2dd5B1 GLU 150 HB3 -0.09 0.02 0.06 -0.04 1.99 1.94 2dd5B1 GLU 150 HG2 -0.25 -0.04 0.07 -0.04 2.34 2.08 2dd5B1 GLU 150 HG3 -0.28 -0.01 -0.07 -0.04 2.34 1.93 2dd5B1 TYR 151 H -0.07 0.59 -0.32 -0.55 8.29 7.93 2dd5B1 TYR 151 HA 0.05 0.05 0.69 -0.75 4.56 4.59 2dd5B1 TYR 151 HB2 0.03 0.26 0.06 -0.04 3.06 3.36 2dd5B1 TYR 151 HB3 0.04 -0.04 0.06 -0.04 2.98 3.00 2dd5B1 TYR 151 HD2 0.06 0.07 -0.05 -0.04 7.15 7.20 2dd5B1 TYR 151 HE2 0.12 -0.09 -0.12 -0.04 6.85 6.72 2dd5B1 LEU 152 H 0.07 0.22 -0.34 -0.55 8.37 7.77 2dd5B1 LEU 152 HA 0.06 0.10 0.37 -0.75 4.35 4.13 2dd5B1 LEU 152 HB2 0.08 0.16 -0.14 -0.04 1.64 1.69 2dd5B1 LEU 152 HB3 0.07 -0.11 -0.17 -0.04 1.64 1.39 2dd5B1 LEU 152 HG 0.03 0.20 -0.22 -0.04 1.64 1.61 2dd5B1 LEU 152 HD13 0.03 -0.01 0.06 -0.04 0.93 0.97 2dd5B1 LEU 152 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.80 2dd5B1 PRO 153 HA 0.01 0.07 0.48 -0.51 4.44 4.49 2dd5B1 PRO 153 HB2 0.01 0.14 -0.01 -0.04 2.28 2.38 2dd5B1 PRO 153 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 2dd5B1 PRO 153 HG2 0.02 0.09 0.05 -0.04 2.03 2.15 2dd5B1 PRO 153 HG3 0.02 0.00 0.04 -0.04 2.03 2.05 2dd5B1 PRO 153 HD2 0.03 0.10 0.16 -0.04 3.68 3.93 2dd5B1 PRO 153 HD3 0.03 0.09 0.06 -0.04 3.65 3.79 2dd5B1 PRO 154 HA 0.01 0.03 0.11 -0.51 4.44 4.09 2dd5B1 PRO 154 HB2 0.01 0.08 -0.01 -0.04 2.28 2.31 2dd5B1 PRO 154 HB3 0.01 0.15 -0.38 -0.04 2.02 1.76 2dd5B1 PRO 154 HG2 0.01 0.02 0.03 -0.04 2.03 2.04 2dd5B1 PRO 154 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 2dd5B1 PRO 154 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 2dd5B1 PRO 154 HD3 0.01 0.11 0.14 -0.04 3.65 3.87