============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 18 1.000 18.271 1.821 -19.379 -99.200 -91.000 HIS 20 0.900 12.862 1.897 -16.670 -99.200 -91.000 PHE 53 1.000 40.536 -1.770 -8.205 -99.200 -91.000 TYR 60 0.840 40.954 0.343 -17.276 -99.200 -91.000 PHE 62 1.000 37.635 -3.832 -12.667 -99.200 -91.000 PHE 97 1.000 27.927 11.374 -9.359 -99.200 -91.000 HIS 107 0.900 31.164 6.932 -13.962 -99.200 -91.000 TYR 114 0.840 36.557 -4.596 -17.469 -99.200 -91.000 TYR 122 0.840 22.025 -12.044 -6.259 -99.200 -91.000 TRP 126 1.040 17.925 -3.106 -4.320 -99.200 -91.000 TRP6 126 1.020 16.281 -1.407 -4.096 -99.200 -91.000 PHE 136 1.000 20.699 2.959 -10.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cx5B1 SER 2 HA 0.02 -0.08 0.17 -0.75 4.49 3.85 2cx5B1 SER 2 HB2 0.02 -0.01 0.03 -0.04 3.95 3.95 2cx5B1 SER 2 HB3 0.01 -0.04 0.03 -0.04 3.93 3.90 2cx5B1 LEU 3 H 0.02 0.06 0.07 -0.55 8.37 7.97 2cx5B1 LEU 3 HA 0.03 0.02 0.46 -0.75 4.35 4.11 2cx5B1 LEU 3 HB2 0.03 -0.01 0.11 -0.04 1.64 1.72 2cx5B1 LEU 3 HB3 0.03 0.02 -0.08 -0.04 1.64 1.58 2cx5B1 LEU 3 HG 0.04 -0.04 -0.09 -0.04 1.64 1.51 2cx5B1 LEU 3 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.89 2cx5B1 LEU 3 HD23 0.03 0.06 -0.01 -0.04 0.89 0.94 2cx5B1 SER 4 H 0.04 0.05 0.14 -0.55 8.46 8.14 2cx5B1 SER 4 HA 0.03 0.21 0.43 -0.75 4.49 4.40 2cx5B1 SER 4 HB2 0.04 0.03 0.14 -0.04 3.95 4.12 2cx5B1 SER 4 HB3 0.04 0.10 0.13 -0.04 3.93 4.15 2cx5B1 PRO 5 HA 0.03 0.12 0.44 -0.51 4.44 4.51 2cx5B1 PRO 5 HB2 0.02 -0.00 0.11 -0.04 2.28 2.37 2cx5B1 PRO 5 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 2cx5B1 PRO 5 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 2cx5B1 PRO 5 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 2cx5B1 PRO 5 HD2 0.03 0.07 0.23 -0.04 3.68 3.96 2cx5B1 PRO 5 HD3 0.02 0.22 0.20 -0.04 3.65 4.05 2cx5B1 SER 6 H 0.07 0.10 -0.15 -0.55 8.46 7.94 2cx5B1 SER 6 HA 0.19 0.14 0.43 -0.75 4.49 4.50 2cx5B1 SER 6 HB2 0.14 -0.14 -0.02 -0.04 3.95 3.89 2cx5B1 SER 6 HB3 0.34 0.13 -0.04 -0.04 3.93 4.32 2cx5B1 ALA 7 H 0.09 0.00 -0.28 -0.55 8.40 7.67 2cx5B1 ALA 7 HA 0.07 0.45 0.56 -0.75 4.34 4.67 2cx5B1 ALA 7 HB3 0.06 -0.00 -0.01 -0.04 1.41 1.42 2cx5B1 ARG 8 H 0.06 0.52 -0.25 -0.55 8.46 8.24 2cx5B1 ARG 8 HA 0.03 0.02 0.44 -0.75 4.34 4.07 2cx5B1 ARG 8 HB2 0.04 0.09 0.09 -0.04 1.90 2.08 2cx5B1 ARG 8 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 2cx5B1 ARG 8 HG2 0.02 -0.04 -0.01 -0.04 1.67 1.60 2cx5B1 ARG 8 HG3 0.03 0.02 -0.13 -0.04 1.67 1.55 2cx5B1 ARG 8 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.13 2cx5B1 ARG 8 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 2cx5B1 ARG 9 H 0.10 0.44 -0.25 -0.55 8.46 8.20 2cx5B1 ARG 9 HA 0.06 0.00 0.44 -0.75 4.34 4.09 2cx5B1 ARG 9 HB2 0.08 -0.02 0.11 -0.04 1.90 2.03 2cx5B1 ARG 9 HB3 0.26 0.16 0.20 -0.04 1.80 2.38 2cx5B1 ARG 9 HG2 0.29 0.03 -0.21 -0.04 1.67 1.75 2cx5B1 ARG 9 HG3 0.09 -0.07 0.04 -0.04 1.67 1.69 2cx5B1 ARG 9 HD2 -0.05 -0.07 0.01 -0.04 3.22 3.07 2cx5B1 ARG 9 HD3 -0.10 0.01 0.01 -0.04 3.22 3.10 2cx5B1 VAL 10 H 0.11 0.49 -0.15 -0.55 8.24 8.14 2cx5B1 VAL 10 HA -0.01 0.06 0.40 -0.75 4.13 3.81 2cx5B1 VAL 10 HB -0.01 0.15 0.16 -0.04 2.12 2.37 2cx5B1 VAL 10 HG13 -0.13 -0.03 -0.13 -0.04 0.97 0.64 2cx5B1 VAL 10 HG23 -0.19 0.03 -0.23 -0.04 0.95 0.52 2cx5B1 GLN 11 H -0.01 0.58 -0.11 -0.55 8.47 8.38 2cx5B1 GLN 11 HA -0.12 0.03 0.43 -0.75 4.36 3.95 2cx5B1 GLN 11 HB2 -0.02 0.01 0.17 -0.04 2.15 2.27 2cx5B1 GLN 11 HB3 -0.01 0.11 0.15 -0.04 2.02 2.23 2cx5B1 GLN 11 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 2cx5B1 GLN 11 HG3 -0.03 -0.03 -0.09 -0.04 2.39 2.20 2cx5B1 GLN 11 HE21 -0.09 0.60 0.23 -0.04 6.97 7.67 2cx5B1 GLN 11 HE22 -0.06 -0.16 0.14 -0.04 7.69 7.57 2cx5B1 GLY 12 H 0.00 0.49 -0.31 -0.55 8.43 8.06 2cx5B1 GLY 12 HA2 -0.01 -0.02 0.49 -0.51 4.01 3.96 2cx5B1 GLY 12 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 2cx5B1 ALA 13 H -0.01 0.51 -0.16 -0.55 8.40 8.19 2cx5B1 ALA 13 HA -0.01 0.00 0.43 -0.75 4.34 4.01 2cx5B1 ALA 13 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2cx5B1 LEU 14 H -0.11 0.57 -0.22 -0.55 8.37 8.06 2cx5B1 LEU 14 HA -0.11 0.02 0.37 -0.75 4.35 3.88 2cx5B1 LEU 14 HB2 -0.18 0.14 0.11 -0.04 1.64 1.67 2cx5B1 LEU 14 HB3 -0.19 0.10 -0.10 -0.04 1.64 1.40 2cx5B1 LEU 14 HG -0.37 0.17 -0.05 -0.04 1.64 1.35 2cx5B1 LEU 14 HD13 -0.88 -0.02 -0.16 -0.04 0.93 -0.18 2cx5B1 LEU 14 HD23 -0.51 -0.02 -0.10 -0.04 0.89 0.22 2cx5B1 GLU 15 H -0.04 0.55 -0.21 -0.55 8.60 8.36 2cx5B1 GLU 15 HA 0.00 -0.15 0.38 -0.75 4.29 3.77 2cx5B1 GLU 15 HB2 -0.02 0.07 0.15 -0.04 2.09 2.26 2cx5B1 GLU 15 HB3 -0.01 0.15 0.21 -0.04 1.99 2.29 2cx5B1 GLU 15 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.28 2cx5B1 GLU 15 HG3 -0.00 0.01 -0.19 -0.04 2.34 2.12 2cx5B1 THR 16 H -0.00 0.65 -0.10 -0.55 8.28 8.27 2cx5B1 THR 16 HA 0.01 -0.01 0.40 -0.75 4.39 4.04 2cx5B1 THR 16 HB 0.00 0.09 0.12 -0.04 4.32 4.50 2cx5B1 THR 16 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.11 2cx5B1 ARG 17 H 0.03 0.34 -0.47 -0.55 8.46 7.81 2cx5B1 ARG 17 HA 0.06 0.08 0.50 -0.75 4.34 4.22 2cx5B1 ARG 17 HB2 0.15 -0.01 0.03 -0.04 1.90 2.03 2cx5B1 ARG 17 HB3 0.12 -0.01 0.11 -0.04 1.80 1.98 2cx5B1 ARG 17 HG2 -0.01 0.51 0.13 -0.04 1.67 2.26 2cx5B1 ARG 17 HG3 -0.06 -0.10 -0.04 -0.04 1.67 1.43 2cx5B1 ARG 17 HD2 -0.01 0.05 0.04 -0.04 3.22 3.25 2cx5B1 ARG 17 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 2cx5B1 GLY 18 H 0.06 0.37 -0.40 -0.55 8.43 7.92 2cx5B1 GLY 18 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.80 2cx5B1 GLY 18 HA3 -0.04 0.14 0.71 -0.51 4.01 4.31 2cx5B1 PHE 19 H 0.19 0.69 0.02 -0.55 8.34 8.69 2cx5B1 PHE 19 HA 0.09 0.14 0.87 -0.75 4.62 4.97 2cx5B1 PHE 19 HB2 -0.12 0.10 0.06 -0.04 3.15 3.15 2cx5B1 PHE 19 HB3 -0.22 -0.10 0.17 -0.04 3.06 2.86 2cx5B1 PHE 19 HD2 -0.02 -0.02 -0.23 -0.04 7.28 6.97 2cx5B1 PHE 19 HE2 0.03 0.00 -0.07 -0.04 7.38 7.31 2cx5B1 PHE 19 HZ 0.02 -0.04 -0.18 -0.04 7.32 7.08 2cx5B1 GLY 20 H 0.04 0.17 -0.23 -0.55 8.43 7.86 2cx5B1 GLY 20 HA2 -0.03 0.12 0.23 -0.51 4.01 3.82 2cx5B1 GLY 20 HA3 0.01 0.02 0.26 -0.51 4.01 3.79 2cx5B1 HIS 21 H 0.20 0.04 -0.46 -0.55 8.41 7.64 2cx5B1 HIS 21 HA -0.02 0.09 0.42 -0.75 4.63 4.37 2cx5B1 HIS 21 HB2 -0.02 -0.02 0.06 -0.04 3.26 3.24 2cx5B1 HIS 21 HB3 -0.04 -0.02 0.02 -0.04 3.20 3.12 2cx5B1 HIS 21 HD2 -0.00 -0.03 -0.13 -0.04 6.97 6.76 2cx5B1 HIS 21 HE1 -0.25 0.07 0.04 -0.04 7.75 7.56 2cx5B1 LEU 22 H -0.37 0.43 -0.36 -0.55 8.37 7.53 2cx5B1 LEU 22 HA -0.14 0.04 0.65 -0.75 4.35 4.14 2cx5B1 LEU 22 HB2 -0.30 0.10 0.08 -0.04 1.64 1.48 2cx5B1 LEU 22 HB3 -0.09 0.03 -0.01 -0.04 1.64 1.52 2cx5B1 LEU 22 HG -0.54 -0.05 0.02 -0.04 1.64 1.03 2cx5B1 LEU 22 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2cx5B1 LEU 22 HD23 -0.12 0.05 -0.00 -0.04 0.89 0.78 2cx5B1 LYS 23 H -0.02 0.11 0.17 -0.55 8.42 8.13 2cx5B1 LYS 23 HA -0.04 0.22 1.05 -0.75 4.32 4.79 2cx5B1 LYS 23 HB2 0.05 -0.07 0.07 -0.04 1.87 1.88 2cx5B1 LYS 23 HB3 0.03 0.05 -0.05 -0.04 1.79 1.78 2cx5B1 LYS 23 HG2 0.01 0.09 -0.12 -0.04 1.46 1.40 2cx5B1 LYS 23 HG3 0.03 -0.06 -0.04 -0.04 1.46 1.34 2cx5B1 LYS 23 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.54 2cx5B1 LYS 23 HD3 -0.03 0.26 -0.57 -0.04 1.68 1.30 2cx5B1 LYS 23 HE2 0.02 0.03 -0.07 -0.04 2.99 2.93 2cx5B1 LYS 23 HE3 0.02 -0.10 -0.04 -0.04 2.99 2.82 2cx5B1 VAL 24 H -0.01 0.15 0.15 -0.55 8.24 7.98 2cx5B1 VAL 24 HA 0.19 0.23 0.63 -0.75 4.13 4.42 2cx5B1 VAL 24 HB 0.03 -0.05 0.13 -0.04 2.12 2.19 2cx5B1 VAL 24 HG13 0.10 0.00 -0.04 -0.04 0.97 0.99 2cx5B1 VAL 24 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.80 2cx5B1 VAL 25 H 0.18 0.75 0.50 -0.55 8.24 9.12 2cx5B1 VAL 25 HA 0.08 0.15 0.90 -0.75 4.13 4.51 2cx5B1 VAL 25 HB 0.09 -0.01 0.06 -0.04 2.12 2.22 2cx5B1 VAL 25 HG13 0.14 0.03 -0.16 -0.04 0.97 0.94 2cx5B1 VAL 25 HG23 0.23 0.03 -0.06 -0.04 0.95 1.10 2cx5B1 GLU 26 H 0.05 0.21 0.15 -0.55 8.60 8.45 2cx5B1 GLU 26 HA 0.04 0.30 1.13 -0.75 4.29 5.00 2cx5B1 GLU 26 HB2 0.03 -0.04 0.02 -0.04 2.09 2.07 2cx5B1 GLU 26 HB3 0.03 0.11 -0.07 -0.04 1.99 2.01 2cx5B1 GLU 26 HG2 0.05 0.02 -0.19 -0.04 2.34 2.18 2cx5B1 GLU 26 HG3 0.05 -0.00 -0.35 -0.04 2.34 2.00 2cx5B1 LEU 27 H 0.00 0.78 0.29 -0.55 8.37 8.89 2cx5B1 LEU 27 HA -0.02 0.11 0.67 -0.75 4.35 4.35 2cx5B1 LEU 27 HB2 -0.03 0.01 0.07 -0.04 1.64 1.65 2cx5B1 LEU 27 HB3 -0.05 -0.04 0.12 -0.04 1.64 1.63 2cx5B1 LEU 27 HG -0.05 0.13 -0.02 -0.04 1.64 1.66 2cx5B1 LEU 27 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.72 2cx5B1 LEU 27 HD23 -0.10 -0.01 -0.18 -0.04 0.89 0.56 2cx5B1 PRO 28 HA -0.01 0.06 0.42 -0.51 4.44 4.41 2cx5B1 PRO 28 HB2 -0.02 -0.06 0.03 -0.04 2.28 2.19 2cx5B1 PRO 28 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 2cx5B1 PRO 28 HG2 -0.02 0.05 0.08 -0.04 2.03 2.09 2cx5B1 PRO 28 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 2cx5B1 PRO 28 HD2 -0.04 0.07 0.17 -0.04 3.68 3.85 2cx5B1 PRO 28 HD3 -0.03 0.19 0.23 -0.04 3.65 3.99 2cx5B1 ALA 29 H -0.00 0.14 0.17 -0.55 8.40 8.16 2cx5B1 ALA 29 HA 0.00 0.11 0.37 -0.75 4.34 4.07 2cx5B1 ALA 29 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2cx5B1 SER 30 H -0.01 0.01 -0.35 -0.55 8.46 7.56 2cx5B1 SER 30 HA -0.01 0.09 0.33 -0.75 4.49 4.14 2cx5B1 SER 30 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.94 2cx5B1 SER 30 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 2cx5B1 THR 31 H -0.02 0.51 -0.52 -0.55 8.28 7.70 2cx5B1 THR 31 HA -0.03 -0.12 0.42 -0.75 4.39 3.91 2cx5B1 THR 31 HB -0.02 0.09 -0.01 -0.04 4.32 4.34 2cx5B1 THR 31 HG23 -0.04 -0.03 -0.19 -0.04 1.22 0.92 2cx5B1 ARG 32 H -0.02 -0.15 0.27 -0.55 8.46 8.00 2cx5B1 ARG 32 HA -0.01 0.25 0.83 -0.75 4.34 4.66 2cx5B1 ARG 32 HB2 -0.01 -0.08 0.04 -0.04 1.90 1.81 2cx5B1 ARG 32 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.78 2cx5B1 ARG 32 HG2 -0.01 0.17 -0.30 -0.04 1.67 1.49 2cx5B1 ARG 32 HG3 -0.01 0.26 -0.57 -0.04 1.67 1.31 2cx5B1 ARG 32 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 2cx5B1 ARG 32 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.09 2cx5B1 THR 33 H -0.02 -0.05 0.25 -0.55 8.28 7.91 2cx5B1 THR 33 HA -0.01 0.32 0.99 -0.75 4.39 4.94 2cx5B1 THR 33 HB -0.02 -0.04 0.16 -0.04 4.32 4.38 2cx5B1 THR 33 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.20 2cx5B1 ALA 34 H -0.02 0.25 0.19 -0.55 8.40 8.27 2cx5B1 ALA 34 HA -0.04 0.16 0.38 -0.75 4.34 4.09 2cx5B1 ALA 34 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 2cx5B1 LYS 35 H -0.03 0.10 -0.14 -0.55 8.42 7.80 2cx5B1 LYS 35 HA -0.04 0.05 0.38 -0.75 4.32 3.96 2cx5B1 LYS 35 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 2cx5B1 LYS 35 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2cx5B1 LYS 35 HG2 -0.03 0.03 -0.25 -0.04 1.46 1.18 2cx5B1 LYS 35 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.42 2cx5B1 LYS 35 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.63 2cx5B1 LYS 35 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 2cx5B1 LYS 35 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 2cx5B1 LYS 35 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 2cx5B1 GLU 36 H -0.04 0.05 -0.30 -0.55 8.60 7.77 2cx5B1 GLU 36 HA -0.05 0.08 0.41 -0.75 4.29 3.97 2cx5B1 GLU 36 HB2 -0.04 0.10 0.21 -0.04 2.09 2.33 2cx5B1 GLU 36 HB3 -0.04 0.07 0.02 -0.04 1.99 2.00 2cx5B1 GLU 36 HG2 -0.03 0.08 0.05 -0.04 2.34 2.40 2cx5B1 GLU 36 HG3 -0.03 -0.09 0.09 -0.04 2.34 2.27 2cx5B1 ALA 37 H -0.07 0.41 -0.12 -0.55 8.40 8.07 2cx5B1 ALA 37 HA -0.13 0.04 0.38 -0.75 4.34 3.88 2cx5B1 ALA 37 HB3 -0.11 0.04 0.00 -0.04 1.41 1.30 2cx5B1 ALA 38 H -0.12 0.57 -0.20 -0.55 8.40 8.11 2cx5B1 ALA 38 HA -0.27 -0.02 0.20 -0.75 4.34 3.49 2cx5B1 ALA 38 HB3 -0.10 0.07 -0.20 -0.04 1.41 1.14 2cx5B1 GLN 39 H -0.10 0.47 -0.18 -0.55 8.47 8.11 2cx5B1 GLN 39 HA -0.08 0.02 0.40 -0.75 4.36 3.94 2cx5B1 GLN 39 HB2 -0.05 -0.04 0.12 -0.04 2.15 2.14 2cx5B1 GLN 39 HB3 -0.07 0.13 0.18 -0.04 2.02 2.22 2cx5B1 GLN 39 HG2 -0.06 0.05 -0.26 -0.04 2.40 2.09 2cx5B1 GLN 39 HG3 -0.04 -0.04 0.02 -0.04 2.39 2.28 2cx5B1 GLN 39 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.83 2cx5B1 GLN 39 HE22 -0.04 0.04 -0.09 -0.04 7.69 7.55 2cx5B1 ALA 40 H -0.13 0.41 -0.18 -0.55 8.40 7.96 2cx5B1 ALA 40 HA -0.10 -0.01 0.37 -0.75 4.34 3.84 2cx5B1 ALA 40 HB3 -0.13 0.02 0.10 -0.04 1.41 1.35 2cx5B1 VAL 41 H -0.35 0.38 -0.20 -0.55 8.24 7.52 2cx5B1 VAL 41 HA -0.27 0.18 0.82 -0.75 4.13 4.10 2cx5B1 VAL 41 HB -1.31 -0.04 0.06 -0.04 2.12 0.79 2cx5B1 VAL 41 HG13 -0.83 0.00 -0.12 -0.04 0.97 -0.02 2cx5B1 VAL 41 HG23 -1.24 0.02 -0.18 -0.04 0.95 -0.48 2cx5B1 GLY 42 H -0.16 0.39 -0.27 -0.55 8.43 7.85 2cx5B1 GLY 42 HA2 -0.05 0.00 0.29 -0.51 4.01 3.74 2cx5B1 GLY 42 HA3 -0.02 0.03 0.44 -0.51 4.01 3.94 2cx5B1 ALA 43 H -0.17 0.47 -0.00 -0.55 8.40 8.15 2cx5B1 ALA 43 HA 0.03 0.20 0.87 -0.75 4.34 4.69 2cx5B1 ALA 43 HB3 -0.01 -0.01 -0.08 -0.04 1.41 1.27 2cx5B1 GLU 44 H -0.03 0.14 0.14 -0.55 8.60 8.30 2cx5B1 GLU 44 HA -0.02 0.19 0.67 -0.75 4.29 4.37 2cx5B1 GLU 44 HB2 -0.03 -0.09 0.05 -0.04 2.09 1.98 2cx5B1 GLU 44 HB3 0.03 -0.02 0.11 -0.04 1.99 2.06 2cx5B1 GLU 44 HG2 0.03 0.08 -0.04 -0.04 2.34 2.38 2cx5B1 GLU 44 HG3 0.05 0.04 0.06 -0.04 2.34 2.44 2cx5B1 VAL 45 H -0.02 0.20 0.11 -0.55 8.24 7.98 2cx5B1 VAL 45 HA -0.06 0.15 0.22 -0.75 4.13 3.68 2cx5B1 VAL 45 HB -0.03 0.03 0.05 -0.04 2.12 2.13 2cx5B1 VAL 45 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 2cx5B1 VAL 45 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.68 2cx5B1 GLY 46 H -0.02 0.09 -0.35 -0.55 8.43 7.61 2cx5B1 GLY 46 HA2 0.01 -0.17 0.39 -0.51 4.01 3.74 2cx5B1 GLY 46 HA3 0.07 0.09 0.24 -0.51 4.01 3.89 2cx5B1 GLN 47 H -0.25 0.48 -0.39 -0.55 8.47 7.77 2cx5B1 GLN 47 HA -0.49 0.15 0.63 -0.75 4.36 3.90 2cx5B1 GLN 47 HB2 -0.07 0.08 0.06 -0.04 2.15 2.17 2cx5B1 GLN 47 HB3 -0.03 0.03 0.21 -0.04 2.02 2.18 2cx5B1 GLN 47 HG2 -0.97 0.10 0.07 -0.04 2.40 1.56 2cx5B1 GLN 47 HG3 -0.71 -0.18 0.01 -0.04 2.39 1.47 2cx5B1 GLN 47 HE21 0.11 -0.01 0.04 -0.04 6.97 7.07 2cx5B1 GLN 47 HE22 0.03 0.50 0.16 -0.04 7.69 8.33 2cx5B1 ILE 48 H -0.07 0.31 -0.34 -0.55 8.25 7.60 2cx5B1 ILE 48 HA 0.05 0.20 0.73 -0.75 4.18 4.40 2cx5B1 ILE 48 HB -0.03 -0.02 0.18 -0.04 1.89 1.98 2cx5B1 ILE 48 HG12 -0.08 -0.04 -0.05 -0.04 1.49 1.28 2cx5B1 ILE 48 HG13 -0.08 0.03 0.02 -0.04 1.21 1.13 2cx5B1 ILE 48 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 2cx5B1 ILE 48 HD13 -0.12 0.02 -0.21 -0.04 0.88 0.53 2cx5B1 VAL 49 H 0.00 0.74 0.28 -0.55 8.24 8.70 2cx5B1 VAL 49 HA 0.01 0.15 0.73 -0.75 4.13 4.27 2cx5B1 VAL 49 HB -0.07 -0.05 0.05 -0.04 2.12 2.02 2cx5B1 VAL 49 HG13 -0.00 -0.01 -0.27 -0.04 0.97 0.65 2cx5B1 VAL 49 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.64 2cx5B1 LYS 50 H 0.03 0.80 0.28 -0.55 8.42 8.98 2cx5B1 LYS 50 HA 0.02 0.12 0.75 -0.75 4.32 4.46 2cx5B1 LYS 50 HB2 0.06 -0.04 0.11 -0.04 1.87 1.96 2cx5B1 LYS 50 HB3 0.05 -0.02 -0.04 -0.04 1.79 1.74 2cx5B1 LYS 50 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.38 2cx5B1 LYS 50 HG3 0.02 0.07 -0.13 -0.04 1.46 1.38 2cx5B1 LYS 50 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 2cx5B1 LYS 50 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2cx5B1 LYS 50 HE2 0.03 0.10 -0.31 -0.04 2.99 2.78 2cx5B1 LYS 50 HE3 0.05 -0.14 -0.10 -0.04 2.99 2.76 2cx5B1 SER 51 H 0.04 0.19 0.11 -0.55 8.46 8.25 2cx5B1 SER 51 HA 0.09 0.19 0.79 -0.75 4.49 4.80 2cx5B1 SER 51 HB2 0.04 -0.12 0.16 -0.04 3.95 3.99 2cx5B1 SER 51 HB3 0.06 -0.02 -0.13 -0.04 3.93 3.80 2cx5B1 LEU 52 H 0.20 0.74 0.27 -0.55 8.37 9.03 2cx5B1 LEU 52 HA 0.10 0.10 0.96 -0.75 4.35 4.75 2cx5B1 LEU 52 HB2 0.41 -0.01 0.12 -0.04 1.64 2.12 2cx5B1 LEU 52 HB3 0.31 -0.02 -0.01 -0.04 1.64 1.88 2cx5B1 LEU 52 HG 0.15 0.08 -0.25 -0.04 1.64 1.58 2cx5B1 LEU 52 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.98 2cx5B1 LEU 52 HD23 0.07 0.03 -0.16 -0.04 0.89 0.79 2cx5B1 VAL 53 H 0.02 0.13 0.19 -0.55 8.24 8.03 2cx5B1 VAL 53 HA 0.27 0.42 1.13 -0.75 4.13 5.20 2cx5B1 VAL 53 HB -0.01 -0.11 0.11 -0.04 2.12 2.07 2cx5B1 VAL 53 HG13 0.05 0.02 -0.20 -0.04 0.97 0.80 2cx5B1 VAL 53 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 2cx5B1 PHE 54 H 0.51 0.70 0.37 -0.55 8.34 9.37 2cx5B1 PHE 54 HA 0.11 0.11 1.09 -0.75 4.62 5.17 2cx5B1 PHE 54 HB2 0.37 0.02 -0.01 -0.04 3.15 3.50 2cx5B1 PHE 54 HB3 0.14 0.03 -0.10 -0.04 3.06 3.09 2cx5B1 PHE 54 HD2 0.11 0.04 -0.45 -0.04 7.28 6.94 2cx5B1 PHE 54 HE2 -0.05 -0.03 -0.17 -0.04 7.38 7.09 2cx5B1 PHE 54 HZ -0.08 -0.03 -0.09 -0.04 7.32 7.08 2cx5B1 VAL 55 H 0.17 0.60 0.26 -0.55 8.24 8.72 2cx5B1 VAL 55 HA 0.18 0.17 0.94 -0.75 4.13 4.67 2cx5B1 VAL 55 HB 0.08 -0.04 0.06 -0.04 2.12 2.18 2cx5B1 VAL 55 HG13 0.07 0.03 -0.13 -0.04 0.97 0.89 2cx5B1 VAL 55 HG23 0.04 -0.03 -0.11 -0.04 0.95 0.81 2cx5B1 GLY 56 H 0.28 0.97 0.43 -0.55 8.43 9.56 2cx5B1 GLY 56 HA2 0.15 0.26 0.96 -0.51 4.01 4.87 2cx5B1 GLY 56 HA3 0.28 -0.00 0.34 -0.51 4.01 4.11 2cx5B1 GLU 57 H 0.10 0.22 0.13 -0.55 8.60 8.50 2cx5B1 GLU 57 HA 0.07 0.09 0.43 -0.75 4.29 4.12 2cx5B1 GLU 57 HB2 0.06 0.01 0.11 -0.04 2.09 2.23 2cx5B1 GLU 57 HB3 0.05 0.02 0.05 -0.04 1.99 2.06 2cx5B1 GLU 57 HG2 0.04 -0.00 0.01 -0.04 2.34 2.35 2cx5B1 GLU 57 HG3 0.05 0.03 0.08 -0.04 2.34 2.46 2cx5B1 LYS 58 H 0.15 0.04 -0.11 -0.55 8.42 7.94 2cx5B1 LYS 58 HA 0.06 0.19 0.71 -0.75 4.32 4.52 2cx5B1 LYS 58 HB2 0.17 0.03 -0.04 -0.04 1.87 1.98 2cx5B1 LYS 58 HB3 0.08 0.02 0.09 -0.04 1.79 1.94 2cx5B1 LYS 58 HG2 0.06 0.02 -0.05 -0.04 1.46 1.44 2cx5B1 LYS 58 HG3 0.08 -0.14 -0.05 -0.04 1.46 1.32 2cx5B1 LYS 58 HD2 0.12 0.06 -0.03 -0.04 1.69 1.79 2cx5B1 LYS 58 HD3 0.08 0.01 -0.01 -0.04 1.68 1.71 2cx5B1 LYS 58 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 2cx5B1 LYS 58 HE3 0.05 0.06 -0.01 -0.04 2.99 3.05 2cx5B1 GLY 59 H 0.14 0.13 -0.25 -0.55 8.43 7.90 2cx5B1 GLY 59 HA2 -0.02 0.07 0.24 -0.51 4.01 3.79 2cx5B1 GLY 59 HA3 -0.11 0.14 0.51 -0.51 4.01 4.04 2cx5B1 ALA 60 H -0.24 0.29 0.20 -0.55 8.40 8.09 2cx5B1 ALA 60 HA 0.07 0.20 1.13 -0.75 4.34 4.98 2cx5B1 ALA 60 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 2cx5B1 TYR 61 H 0.32 0.62 0.39 -0.55 8.29 9.08 2cx5B1 TYR 61 HA 0.06 0.29 0.98 -0.75 4.56 5.14 2cx5B1 TYR 61 HB2 0.31 -0.12 -0.05 -0.04 3.06 3.17 2cx5B1 TYR 61 HB3 0.05 0.07 -0.06 -0.04 2.98 2.99 2cx5B1 TYR 61 HD2 0.20 0.06 -0.14 -0.04 7.15 7.22 2cx5B1 TYR 61 HE2 0.10 -0.03 -0.16 -0.04 6.85 6.72 2cx5B1 LEU 62 H 0.03 0.88 0.28 -0.55 8.37 9.02 2cx5B1 LEU 62 HA 0.19 0.15 0.93 -0.75 4.35 4.86 2cx5B1 LEU 62 HB2 0.11 -0.01 -0.10 -0.04 1.64 1.60 2cx5B1 LEU 62 HB3 0.04 0.15 0.03 -0.04 1.64 1.82 2cx5B1 LEU 62 HG 0.08 -0.12 -0.38 -0.04 1.64 1.17 2cx5B1 LEU 62 HD13 0.12 -0.00 -0.19 -0.04 0.93 0.82 2cx5B1 LEU 62 HD23 0.17 0.01 -0.10 -0.04 0.89 0.93 2cx5B1 PHE 63 H 0.39 0.75 0.33 -0.55 8.34 9.26 2cx5B1 PHE 63 HA 0.19 0.19 1.02 -0.75 4.62 5.26 2cx5B1 PHE 63 HB2 0.16 -0.02 0.13 -0.04 3.15 3.38 2cx5B1 PHE 63 HB3 0.06 -0.08 -0.08 -0.04 3.06 2.93 2cx5B1 PHE 63 HD2 0.12 0.04 -0.15 -0.04 7.28 7.24 2cx5B1 PHE 63 HE2 -0.26 0.01 -0.15 -0.04 7.38 6.93 2cx5B1 PHE 63 HZ -0.45 0.10 -0.13 -0.04 7.32 6.80 2cx5B1 LEU 64 H 0.14 0.81 0.31 -0.55 8.37 9.08 2cx5B1 LEU 64 HA 0.10 0.32 0.83 -0.75 4.35 4.84 2cx5B1 LEU 64 HB2 0.06 -0.06 0.24 -0.04 1.64 1.84 2cx5B1 LEU 64 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 2cx5B1 LEU 64 HG 0.05 -0.03 -0.20 -0.04 1.64 1.43 2cx5B1 LEU 64 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.76 2cx5B1 LEU 64 HD23 0.04 0.03 -0.15 -0.04 0.89 0.77 2cx5B1 VAL 65 H 0.10 0.70 0.29 -0.55 8.24 8.78 2cx5B1 VAL 65 HA 0.09 0.03 1.07 -0.75 4.13 4.56 2cx5B1 VAL 65 HB 0.08 0.05 -0.01 -0.04 2.12 2.20 2cx5B1 VAL 65 HG13 0.05 0.03 -0.23 -0.04 0.97 0.78 2cx5B1 VAL 65 HG23 0.13 0.00 -0.34 -0.04 0.95 0.70 2cx5B1 SER 66 H 0.07 -0.02 0.17 -0.55 8.46 8.14 2cx5B1 SER 66 HA 0.05 0.28 0.49 -0.75 4.49 4.54 2cx5B1 SER 66 HB2 0.13 0.02 0.09 -0.04 3.95 4.14 2cx5B1 SER 66 HB3 0.09 -0.13 0.12 -0.04 3.93 3.97 2cx5B1 GLY 67 H 0.00 0.53 0.32 -0.55 8.43 8.74 2cx5B1 GLY 67 HA2 0.01 0.03 0.35 -0.51 4.01 3.90 2cx5B1 GLY 67 HA3 -0.00 0.17 0.43 -0.51 4.01 4.09 2cx5B1 LYS 68 H 0.04 0.02 -0.45 -0.55 8.42 7.48 2cx5B1 LYS 68 HA 0.02 0.18 0.73 -0.75 4.32 4.50 2cx5B1 LYS 68 HB2 0.04 0.04 0.10 -0.04 1.87 2.01 2cx5B1 LYS 68 HB3 0.04 -0.12 -0.07 -0.04 1.79 1.61 2cx5B1 LYS 68 HG2 0.10 -0.06 -0.01 -0.04 1.46 1.45 2cx5B1 LYS 68 HG3 0.07 0.05 -0.22 -0.04 1.46 1.32 2cx5B1 LYS 68 HD2 0.14 -0.09 -0.01 -0.04 1.69 1.69 2cx5B1 LYS 68 HD3 0.17 0.05 -0.04 -0.04 1.68 1.82 2cx5B1 LYS 68 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 2cx5B1 LYS 68 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 2cx5B1 ASN 69 H 0.04 0.55 -0.19 -0.55 8.53 8.39 2cx5B1 ASN 69 HA 0.02 0.22 0.98 -0.75 4.76 5.23 2cx5B1 ASN 69 HB2 0.04 0.02 0.02 -0.04 2.88 2.92 2cx5B1 ASN 69 HB3 0.02 -0.03 0.04 -0.04 2.79 2.78 2cx5B1 ASN 69 HD21 0.05 0.02 -0.00 -0.04 7.03 7.06 2cx5B1 ASN 69 HD22 0.06 -0.12 0.05 -0.04 7.74 7.69 2cx5B1 ARG 70 H 0.01 0.16 0.21 -0.55 8.46 8.29 2cx5B1 ARG 70 HA 0.02 0.20 0.79 -0.75 4.34 4.60 2cx5B1 ARG 70 HB2 -0.00 -0.07 0.10 -0.04 1.90 1.89 2cx5B1 ARG 70 HB3 -0.00 0.06 -0.00 -0.04 1.80 1.82 2cx5B1 ARG 70 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 2cx5B1 ARG 70 HG3 0.01 0.04 -0.23 -0.04 1.67 1.45 2cx5B1 ARG 70 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 2cx5B1 ARG 70 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 2cx5B1 LEU 71 H 0.01 0.17 0.06 -0.55 8.37 8.06 2cx5B1 LEU 71 HA -0.06 0.10 0.44 -0.75 4.35 4.08 2cx5B1 LEU 71 HB2 -0.04 0.03 -0.02 -0.04 1.64 1.57 2cx5B1 LEU 71 HB3 -0.06 -0.02 0.04 -0.04 1.64 1.56 2cx5B1 LEU 71 HG -0.42 -0.03 -0.56 -0.04 1.64 0.59 2cx5B1 LEU 71 HD13 -0.29 0.03 -0.08 -0.04 0.93 0.55 2cx5B1 LEU 71 HD23 -0.87 0.01 -0.15 -0.04 0.89 -0.16 2cx5B1 ASP 72 H -0.11 0.82 0.28 -0.55 8.40 8.84 2cx5B1 ASP 72 HA -0.08 0.06 0.65 -0.75 4.63 4.51 2cx5B1 ASP 72 HB2 -0.06 0.04 -0.30 -0.04 2.71 2.35 2cx5B1 ASP 72 HB3 -0.09 0.12 0.06 -0.04 2.70 2.74 2cx5B1 LEU 73 H -0.12 0.25 0.15 -0.55 8.37 8.10 2cx5B1 LEU 73 HA -0.35 0.09 0.27 -0.75 4.35 3.60 2cx5B1 LEU 73 HB2 -0.09 0.01 0.14 -0.04 1.64 1.67 2cx5B1 LEU 73 HB3 -0.10 0.05 -0.07 -0.04 1.64 1.47 2cx5B1 LEU 73 HG -0.01 0.04 0.00 -0.04 1.64 1.63 2cx5B1 LEU 73 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.71 2cx5B1 LEU 73 HD23 -0.16 0.01 -0.10 -0.04 0.89 0.60 2cx5B1 GLY 74 H -0.11 0.06 -0.23 -0.55 8.43 7.61 2cx5B1 GLY 74 HA2 -0.09 0.12 0.41 -0.51 4.01 3.95 2cx5B1 GLY 74 HA3 -0.08 0.06 0.24 -0.51 4.01 3.72 2cx5B1 LYS 75 H -0.12 0.08 -0.22 -0.55 8.42 7.60 2cx5B1 LYS 75 HA -0.09 0.07 0.41 -0.75 4.32 3.96 2cx5B1 LYS 75 HB2 -0.12 0.12 0.14 -0.04 1.87 1.96 2cx5B1 LYS 75 HB3 -0.08 0.16 0.07 -0.04 1.79 1.91 2cx5B1 LYS 75 HG2 -0.05 0.02 -0.01 -0.04 1.46 1.38 2cx5B1 LYS 75 HG3 -0.06 -0.14 -0.02 -0.04 1.46 1.19 2cx5B1 LYS 75 HD2 -0.05 0.07 -0.27 -0.04 1.69 1.39 2cx5B1 LYS 75 HD3 -0.04 0.08 -0.35 -0.04 1.68 1.33 2cx5B1 LYS 75 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 2cx5B1 LYS 75 HE3 -0.03 -0.09 -0.04 -0.04 2.99 2.79 2cx5B1 ALA 76 H -0.29 0.38 -0.23 -0.55 8.40 7.72 2cx5B1 ALA 76 HA -0.27 0.05 0.28 -0.75 4.34 3.65 2cx5B1 ALA 76 HB3 -0.88 0.01 -0.04 -0.04 1.41 0.46 2cx5B1 THR 77 H -0.21 0.57 -0.11 -0.55 8.28 7.97 2cx5B1 THR 77 HA -0.16 0.12 0.43 -0.75 4.39 4.03 2cx5B1 THR 77 HB -0.08 0.03 -0.08 -0.04 4.32 4.15 2cx5B1 THR 77 HG23 -0.12 0.04 0.06 -0.04 1.22 1.16 2cx5B1 ARG 78 H -0.11 0.46 -0.28 -0.55 8.46 7.97 2cx5B1 ARG 78 HA -0.06 0.02 0.40 -0.75 4.34 3.94 2cx5B1 ARG 78 HB2 -0.08 0.10 0.18 -0.04 1.90 2.06 2cx5B1 ARG 78 HB3 -0.05 -0.02 -0.03 -0.04 1.80 1.66 2cx5B1 ARG 78 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.58 2cx5B1 ARG 78 HG3 -0.06 0.02 0.01 -0.04 1.67 1.60 2cx5B1 ARG 78 HD2 -0.05 -0.05 -0.09 -0.04 3.22 2.99 2cx5B1 ARG 78 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.12 2cx5B1 LEU 79 H -0.14 0.45 -0.18 -0.55 8.37 7.96 2cx5B1 LEU 79 HA -0.05 0.02 0.38 -0.75 4.35 3.95 2cx5B1 LEU 79 HB2 -0.33 0.09 0.13 -0.04 1.64 1.49 2cx5B1 LEU 79 HB3 -0.41 -0.02 -0.06 -0.04 1.64 1.11 2cx5B1 LEU 79 HG -0.09 0.07 0.05 -0.04 1.64 1.63 2cx5B1 LEU 79 HD13 -0.11 -0.03 -0.15 -0.04 0.93 0.59 2cx5B1 LEU 79 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 2cx5B1 VAL 80 H -0.20 0.42 -0.15 -0.55 8.24 7.76 2cx5B1 VAL 80 HA -0.10 0.08 0.47 -0.75 4.13 3.83 2cx5B1 VAL 80 HB -0.27 0.06 0.06 -0.04 2.12 1.92 2cx5B1 VAL 80 HG13 -0.52 -0.03 -0.15 -0.04 0.97 0.23 2cx5B1 VAL 80 HG23 -0.56 -0.00 -0.09 -0.04 0.95 0.25 2cx5B1 GLY 81 H -0.09 0.49 -0.25 -0.55 8.43 8.03 2cx5B1 GLY 81 HA2 -0.03 0.00 0.29 -0.51 4.01 3.76 2cx5B1 GLY 81 HA3 -0.01 0.07 0.53 -0.51 4.01 4.09 2cx5B1 GLY 82 H -0.07 0.31 0.02 -0.55 8.43 8.14 2cx5B1 GLY 82 HA2 -0.01 0.08 0.52 -0.51 4.01 4.09 2cx5B1 GLY 82 HA3 -0.00 -0.01 0.27 -0.51 4.01 3.76 2cx5B1 PRO 83 HA -0.02 0.03 0.49 -0.51 4.44 4.42 2cx5B1 PRO 83 HB2 0.02 0.06 0.02 -0.04 2.28 2.33 2cx5B1 PRO 83 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2cx5B1 PRO 83 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 2cx5B1 PRO 83 HG3 0.02 0.05 0.07 -0.04 2.03 2.12 2cx5B1 PRO 83 HD2 0.01 0.09 0.24 -0.04 3.68 3.99 2cx5B1 PRO 83 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 2cx5B1 LEU 84 H 0.01 0.19 0.24 -0.55 8.37 8.26 2cx5B1 LEU 84 HA 0.11 0.33 0.81 -0.75 4.35 4.84 2cx5B1 LEU 84 HB2 -0.04 -0.10 -0.07 -0.04 1.64 1.39 2cx5B1 LEU 84 HB3 0.20 -0.02 -0.10 -0.04 1.64 1.69 2cx5B1 LEU 84 HG -0.08 0.16 -0.41 -0.04 1.64 1.27 2cx5B1 LEU 84 HD13 -0.21 -0.02 -0.30 -0.04 0.93 0.36 2cx5B1 LEU 84 HD23 0.05 0.02 -0.25 -0.04 0.89 0.67 2cx5B1 ARG 85 H 0.21 0.57 0.31 -0.55 8.46 8.99 2cx5B1 ARG 85 HA 0.15 0.09 0.72 -0.75 4.34 4.54 2cx5B1 ARG 85 HB2 0.04 -0.04 0.15 -0.04 1.90 2.00 2cx5B1 ARG 85 HB3 0.06 0.02 -0.08 -0.04 1.80 1.76 2cx5B1 ARG 85 HG2 0.07 0.12 -0.00 -0.04 1.67 1.82 2cx5B1 ARG 85 HG3 0.04 0.04 -0.28 -0.04 1.67 1.43 2cx5B1 ARG 85 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2cx5B1 ARG 85 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 2cx5B1 GLN 86 H -0.03 0.10 0.16 -0.55 8.47 8.15 2cx5B1 GLN 86 HA -0.87 0.12 0.62 -0.75 4.36 3.47 2cx5B1 GLN 86 HB2 -0.14 -0.04 0.12 -0.04 2.15 2.05 2cx5B1 GLN 86 HB3 -0.29 0.12 0.09 -0.04 2.02 1.89 2cx5B1 GLN 86 HG2 -0.60 0.03 0.04 -0.04 2.40 1.83 2cx5B1 GLN 86 HG3 -0.09 -0.07 0.06 -0.04 2.39 2.26 2cx5B1 GLN 86 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 2cx5B1 GLN 86 HE22 0.06 -0.02 0.03 -0.04 7.69 7.72 2cx5B1 ALA 87 H -0.28 0.54 0.38 -0.55 8.40 8.49 2cx5B1 ALA 87 HA -0.04 0.05 0.56 -0.75 4.34 4.15 2cx5B1 ALA 87 HB3 -0.04 -0.02 -0.05 -0.04 1.41 1.26 2cx5B1 THR 88 H -0.03 0.09 0.18 -0.55 8.28 7.97 2cx5B1 THR 88 HA -0.04 0.23 0.56 -0.75 4.39 4.38 2cx5B1 THR 88 HB -0.02 0.05 0.18 -0.04 4.32 4.50 2cx5B1 THR 88 HG23 -0.02 0.05 0.07 -0.04 1.22 1.28 2cx5B1 PRO 89 HA -0.02 0.07 0.49 -0.51 4.44 4.47 2cx5B1 PRO 89 HB2 -0.01 0.03 0.10 -0.04 2.28 2.36 2cx5B1 PRO 89 HB3 -0.01 0.05 0.15 -0.04 2.02 2.17 2cx5B1 PRO 89 HG2 -0.01 0.09 0.12 -0.04 2.03 2.18 2cx5B1 PRO 89 HG3 -0.02 0.08 0.13 -0.04 2.03 2.18 2cx5B1 PRO 89 HD2 -0.02 0.09 0.25 -0.04 3.68 3.96 2cx5B1 PRO 89 HD3 -0.03 0.20 0.26 -0.04 3.65 4.05 2cx5B1 GLU 90 H -0.01 0.12 -0.19 -0.55 8.60 7.97 2cx5B1 GLU 90 HA -0.01 0.12 0.40 -0.75 4.29 4.05 2cx5B1 GLU 90 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.04 2cx5B1 GLU 90 HB3 -0.01 0.08 -0.03 -0.04 1.99 1.99 2cx5B1 GLU 90 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 2cx5B1 GLU 90 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2cx5B1 GLU 91 H -0.01 0.02 -0.23 -0.55 8.60 7.83 2cx5B1 GLU 91 HA -0.01 0.10 0.41 -0.75 4.29 4.04 2cx5B1 GLU 91 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 2cx5B1 GLU 91 HB3 -0.01 0.08 0.01 -0.04 1.99 2.03 2cx5B1 GLU 91 HG2 -0.00 0.09 0.01 -0.04 2.34 2.40 2cx5B1 GLU 91 HG3 -0.01 -0.12 0.08 -0.04 2.34 2.25 2cx5B1 VAL 92 H -0.02 0.58 -0.19 -0.55 8.24 8.07 2cx5B1 VAL 92 HA -0.02 0.03 0.35 -0.75 4.13 3.74 2cx5B1 VAL 92 HB -0.01 0.04 0.13 -0.04 2.12 2.24 2cx5B1 VAL 92 HG13 0.01 0.03 -0.19 -0.04 0.97 0.77 2cx5B1 VAL 92 HG23 -0.03 0.04 -0.07 -0.04 0.95 0.85 2cx5B1 ARG 93 H -0.01 0.46 -0.15 -0.55 8.46 8.21 2cx5B1 ARG 93 HA -0.00 0.19 0.34 -0.75 4.34 4.11 2cx5B1 ARG 93 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.84 2cx5B1 ARG 93 HB3 -0.01 0.08 0.14 -0.04 1.80 1.97 2cx5B1 ARG 93 HG2 -0.02 -0.04 -0.09 -0.04 1.67 1.47 2cx5B1 ARG 93 HG3 -0.04 0.04 -0.27 -0.04 1.67 1.36 2cx5B1 ARG 93 HD2 -0.05 0.02 -0.13 -0.04 3.22 3.02 2cx5B1 ARG 93 HD3 -0.04 0.00 -0.32 -0.04 3.22 2.82 2cx5B1 GLU 94 H -0.02 0.45 -0.20 -0.55 8.60 8.29 2cx5B1 GLU 94 HA -0.02 0.04 0.38 -0.75 4.29 3.94 2cx5B1 GLU 94 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.09 2cx5B1 GLU 94 HB3 -0.01 -0.01 0.16 -0.04 1.99 2.09 2cx5B1 GLU 94 HG2 -0.01 -0.07 -0.06 -0.04 2.34 2.17 2cx5B1 GLU 94 HG3 -0.01 0.06 -0.27 -0.04 2.34 2.08 2cx5B1 LEU 95 H -0.02 0.71 -0.02 -0.55 8.37 8.50 2cx5B1 LEU 95 HA -0.01 0.05 0.43 -0.75 4.35 4.07 2cx5B1 LEU 95 HB2 -0.04 -0.00 0.10 -0.04 1.64 1.66 2cx5B1 LEU 95 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 2cx5B1 LEU 95 HG -0.01 0.01 0.05 -0.04 1.64 1.65 2cx5B1 LEU 95 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.69 2cx5B1 LEU 95 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2cx5B1 THR 96 H -0.02 0.61 -0.03 -0.55 8.28 8.29 2cx5B1 THR 96 HA 0.03 0.08 0.88 -0.75 4.39 4.63 2cx5B1 THR 96 HB -0.03 0.03 -0.05 -0.04 4.32 4.24 2cx5B1 THR 96 HG23 -0.31 -0.01 -0.09 -0.04 1.22 0.78 2cx5B1 GLY 97 H -0.01 0.40 0.08 -0.55 8.43 8.35 2cx5B1 GLY 97 HA2 -0.16 0.08 0.36 -0.51 4.01 3.78 2cx5B1 GLY 97 HA3 -0.27 0.15 0.77 -0.51 4.01 4.15 2cx5B1 PHE 98 H 0.13 0.12 -0.08 -0.55 8.34 7.95 2cx5B1 PHE 98 HA 0.01 0.15 0.81 -0.75 4.62 4.84 2cx5B1 PHE 98 HB2 0.02 -0.07 -0.21 -0.04 3.15 2.85 2cx5B1 PHE 98 HB3 0.03 0.09 -0.05 -0.04 3.06 3.09 2cx5B1 PHE 98 HD2 0.05 -0.02 -0.17 -0.04 7.28 7.11 2cx5B1 PHE 98 HE2 0.07 0.16 -0.02 -0.04 7.38 7.55 2cx5B1 PHE 98 HZ 0.04 -0.02 -0.08 -0.04 7.32 7.22 2cx5B1 ALA 99 H 0.15 0.19 0.08 -0.55 8.40 8.28 2cx5B1 ALA 99 HA 0.04 0.06 0.50 -0.75 4.34 4.19 2cx5B1 ALA 99 HB3 0.04 0.01 0.08 -0.04 1.41 1.51 2cx5B1 ILE 100 H 0.02 0.09 0.17 -0.55 8.25 7.98 2cx5B1 ILE 100 HA 0.02 0.05 0.44 -0.75 4.18 3.94 2cx5B1 ILE 100 HB -0.00 -0.02 0.17 -0.04 1.89 2.00 2cx5B1 ILE 100 HG12 -0.01 0.03 -0.05 -0.04 1.49 1.42 2cx5B1 ILE 100 HG13 -0.01 -0.00 0.12 -0.04 1.21 1.28 2cx5B1 ILE 100 HG23 0.00 0.00 0.05 -0.04 0.93 0.94 2cx5B1 ILE 100 HD13 -0.04 0.01 0.01 -0.04 0.88 0.81 2cx5B1 GLY 101 H 0.02 0.17 0.20 -0.55 8.43 8.28 2cx5B1 GLY 101 HA2 0.02 0.01 0.39 -0.51 4.01 3.92 2cx5B1 GLY 101 HA3 0.02 0.19 0.73 -0.51 4.01 4.44 2cx5B1 GLY 102 H 0.04 0.43 -0.40 -0.55 8.43 7.96 2cx5B1 GLY 102 HA2 0.02 0.27 0.50 -0.51 4.01 4.30 2cx5B1 GLY 102 HA3 0.05 -0.14 -0.23 -0.51 4.01 3.18 2cx5B1 VAL 103 H 0.03 -0.05 -0.08 -0.55 8.24 7.59 2cx5B1 VAL 103 HA -0.01 0.13 0.24 -0.75 4.13 3.74 2cx5B1 VAL 103 HB 0.02 -0.06 0.02 -0.04 2.12 2.07 2cx5B1 VAL 103 HG13 -0.03 0.07 -0.24 -0.04 0.97 0.73 2cx5B1 VAL 103 HG23 0.03 -0.05 -0.10 -0.04 0.95 0.79 2cx5B1 PRO 104 HA 0.01 0.24 0.46 -0.51 4.44 4.64 2cx5B1 PRO 104 HB2 -0.10 -0.01 0.02 -0.04 2.28 2.15 2cx5B1 PRO 104 HB3 -0.18 -0.03 -0.05 -0.04 2.02 1.72 2cx5B1 PRO 104 HG2 -0.23 0.16 -0.11 -0.04 2.03 1.81 2cx5B1 PRO 104 HG3 -1.18 0.03 -0.05 -0.04 2.03 0.79 2cx5B1 PRO 104 HD2 -0.37 0.00 0.05 -0.04 3.68 3.32 2cx5B1 PRO 104 HD3 -0.73 0.17 0.12 -0.04 3.65 3.17 2cx5B1 PRO 105 HA 0.06 0.04 0.35 -0.51 4.44 4.38 2cx5B1 PRO 105 HB2 0.03 0.05 -0.09 -0.04 2.28 2.23 2cx5B1 PRO 105 HB3 -0.00 -0.02 -0.00 -0.04 2.02 1.95 2cx5B1 PRO 105 HG2 0.04 0.01 -0.02 -0.04 2.03 2.01 2cx5B1 PRO 105 HG3 -0.02 -0.04 -0.02 -0.04 2.03 1.91 2cx5B1 PRO 105 HD2 0.29 0.11 0.11 -0.04 3.68 4.16 2cx5B1 PRO 105 HD3 0.09 0.25 0.17 -0.04 3.65 4.12 2cx5B1 VAL 106 H -0.09 0.16 -0.26 -0.55 8.24 7.50 2cx5B1 VAL 106 HA -0.44 0.20 0.74 -0.75 4.13 3.87 2cx5B1 VAL 106 HB -0.16 -0.06 0.06 -0.04 2.12 1.92 2cx5B1 VAL 106 HG13 -0.14 0.03 -0.31 -0.04 0.97 0.51 2cx5B1 VAL 106 HG23 -0.13 -0.01 -0.26 -0.04 0.95 0.51 2cx5B1 GLY 107 H -0.19 0.15 0.08 -0.55 8.43 7.92 2cx5B1 GLY 107 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 2cx5B1 GLY 107 HA3 0.02 0.08 0.47 -0.51 4.01 4.07 2cx5B1 HIS 108 H -0.17 -0.05 -0.12 -0.55 8.41 7.53 2cx5B1 HIS 108 HA 0.20 0.39 0.56 -0.75 4.63 5.03 2cx5B1 HIS 108 HB2 0.04 -0.08 -0.32 -0.04 3.26 2.85 2cx5B1 HIS 108 HB3 0.07 0.11 0.00 -0.04 3.20 3.33 2cx5B1 HIS 108 HD2 0.12 0.09 -0.41 -0.04 6.97 6.72 2cx5B1 HIS 108 HE1 0.01 -0.01 -0.15 -0.04 7.75 7.56 2cx5B1 ASN 109 H 0.14 0.24 0.05 -0.55 8.53 8.42 2cx5B1 ASN 109 HA 0.05 -0.01 0.37 -0.75 4.76 4.41 2cx5B1 ASN 109 HB2 0.02 0.19 -0.10 -0.04 2.88 2.95 2cx5B1 ASN 109 HB3 0.01 -0.09 -0.00 -0.04 2.79 2.67 2cx5B1 ASN 109 HD21 -0.08 -0.10 -0.01 -0.04 7.03 6.80 2cx5B1 ASN 109 HD22 -0.03 0.22 -0.10 -0.04 7.74 7.79 2cx5B1 THR 110 H 0.09 0.48 -0.10 -0.55 8.28 8.20 2cx5B1 THR 110 HA 0.03 0.16 0.80 -0.75 4.39 4.63 2cx5B1 THR 110 HB 0.02 -0.01 0.14 -0.04 4.32 4.42 2cx5B1 THR 110 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 2cx5B1 PRO 111 HA 0.08 -0.06 0.39 -0.51 4.44 4.34 2cx5B1 PRO 111 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 2cx5B1 PRO 111 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2cx5B1 PRO 111 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.07 2cx5B1 PRO 111 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 2cx5B1 PRO 111 HD2 0.02 0.07 0.19 -0.04 3.68 3.91 2cx5B1 PRO 111 HD3 0.02 0.20 0.03 -0.04 3.65 3.87 2cx5B1 LEU 112 H 0.18 0.12 0.16 -0.55 8.37 8.28 2cx5B1 LEU 112 HA -0.04 0.24 0.93 -0.75 4.35 4.73 2cx5B1 LEU 112 HB2 0.13 -0.05 -0.03 -0.04 1.64 1.66 2cx5B1 LEU 112 HB3 -0.00 0.00 -0.11 -0.04 1.64 1.49 2cx5B1 LEU 112 HG 0.12 0.11 -0.10 -0.04 1.64 1.72 2cx5B1 LEU 112 HD13 -0.07 -0.05 -0.24 -0.04 0.93 0.53 2cx5B1 LEU 112 HD23 -0.03 0.00 -0.24 -0.04 0.89 0.58 2cx5B1 PRO 113 HA -0.10 0.09 0.46 -0.51 4.44 4.37 2cx5B1 PRO 113 HB2 0.03 -0.05 0.00 -0.04 2.28 2.22 2cx5B1 PRO 113 HB3 -0.08 0.04 0.09 -0.04 2.02 2.04 2cx5B1 PRO 113 HG2 -0.09 0.01 0.08 -0.04 2.03 1.99 2cx5B1 PRO 113 HG3 -0.06 0.05 0.09 -0.04 2.03 2.07 2cx5B1 PRO 113 HD2 -0.23 0.21 0.42 -0.04 3.68 4.05 2cx5B1 PRO 113 HD3 -0.14 0.19 0.32 -0.04 3.65 3.98 2cx5B1 ALA 114 H -0.21 0.20 0.21 -0.55 8.40 8.05 2cx5B1 ALA 114 HA -0.16 0.35 1.16 -0.75 4.34 4.94 2cx5B1 ALA 114 HB3 -0.07 0.02 -0.04 -0.04 1.41 1.28 2cx5B1 TYR 115 H -0.10 0.60 0.40 -0.55 8.29 8.64 2cx5B1 TYR 115 HA -0.07 0.25 0.95 -0.75 4.56 4.94 2cx5B1 TYR 115 HB2 -0.35 -0.08 0.10 -0.04 3.06 2.68 2cx5B1 TYR 115 HB3 -0.00 -0.03 -0.05 -0.04 2.98 2.85 2cx5B1 TYR 115 HD2 -0.51 0.06 -0.13 -0.04 7.15 6.53 2cx5B1 TYR 115 HE2 -0.05 0.02 -0.15 -0.04 6.85 6.64 2cx5B1 LEU 116 H 0.08 0.76 0.13 -0.55 8.37 8.79 2cx5B1 LEU 116 HA 0.08 0.20 1.11 -0.75 4.35 4.98 2cx5B1 LEU 116 HB2 0.01 0.03 -0.23 -0.04 1.64 1.41 2cx5B1 LEU 116 HB3 0.03 -0.01 -0.16 -0.04 1.64 1.46 2cx5B1 LEU 116 HG 0.05 0.05 -0.16 -0.04 1.64 1.53 2cx5B1 LEU 116 HD13 0.01 0.00 -0.16 -0.04 0.93 0.74 2cx5B1 LEU 116 HD23 0.03 -0.04 -0.27 -0.04 0.89 0.57 2cx5B1 ASP 117 H 0.09 0.76 0.30 -0.55 8.40 9.01 2cx5B1 ASP 117 HA 0.08 0.04 0.53 -0.75 4.63 4.53 2cx5B1 ASP 117 HB2 0.09 0.13 0.32 -0.04 2.71 3.21 2cx5B1 ASP 117 HB3 0.08 0.04 0.30 -0.04 2.70 3.08 2cx5B1 GLU 118 H 0.05 0.56 0.44 -0.55 8.60 9.10 2cx5B1 GLU 118 HA 0.03 0.12 0.38 -0.75 4.29 4.07 2cx5B1 GLU 118 HB2 0.02 0.03 0.02 -0.04 2.09 2.12 2cx5B1 GLU 118 HB3 0.03 0.04 0.01 -0.04 1.99 2.03 2cx5B1 GLU 118 HG2 0.03 0.08 0.15 -0.04 2.34 2.55 2cx5B1 GLU 118 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 2cx5B1 ASP 119 H 0.04 0.01 -0.27 -0.55 8.40 7.63 2cx5B1 ASP 119 HA -0.01 0.12 0.39 -0.75 4.63 4.37 2cx5B1 ASP 119 HB2 0.07 -0.08 0.05 -0.04 2.71 2.71 2cx5B1 ASP 119 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 2cx5B1 LEU 120 H 0.08 0.47 -0.34 -0.55 8.37 8.03 2cx5B1 LEU 120 HA 0.35 0.08 0.37 -0.75 4.35 4.40 2cx5B1 LEU 120 HB2 0.08 0.17 0.01 -0.04 1.64 1.85 2cx5B1 LEU 120 HB3 0.10 0.00 -0.04 -0.04 1.64 1.66 2cx5B1 LEU 120 HG 0.10 -0.19 0.02 -0.04 1.64 1.54 2cx5B1 LEU 120 HD13 0.05 -0.00 -0.17 -0.04 0.93 0.77 2cx5B1 LEU 120 HD23 0.10 0.01 -0.08 -0.04 0.89 0.88 2cx5B1 LEU 121 H 0.04 0.38 -0.36 -0.55 8.37 7.89 2cx5B1 LEU 121 HA 0.04 0.04 0.42 -0.75 4.35 4.09 2cx5B1 LEU 121 HB2 0.00 0.15 0.07 -0.04 1.64 1.82 2cx5B1 LEU 121 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 2cx5B1 LEU 121 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 2cx5B1 LEU 121 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2cx5B1 LEU 121 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 2cx5B1 GLY 122 H -0.09 0.35 -0.53 -0.55 8.43 7.62 2cx5B1 GLY 122 HA2 -0.10 0.07 0.51 -0.51 4.01 3.98 2cx5B1 GLY 122 HA3 -0.25 -0.03 0.29 -0.51 4.01 3.51 2cx5B1 TYR 123 H 0.06 0.37 -0.42 -0.55 8.29 7.76 2cx5B1 TYR 123 HA 0.02 0.19 0.99 -0.75 4.56 5.01 2cx5B1 TYR 123 HB2 0.02 0.10 0.02 -0.04 3.06 3.16 2cx5B1 TYR 123 HB3 0.03 0.01 0.13 -0.04 2.98 3.11 2cx5B1 TYR 123 HD2 0.03 0.05 0.03 -0.04 7.15 7.22 2cx5B1 TYR 123 HE2 0.03 -0.06 -0.12 -0.04 6.85 6.66 2cx5B1 PRO 124 HA 0.05 0.09 0.53 -0.51 4.44 4.60 2cx5B1 PRO 124 HB2 0.05 0.01 0.05 -0.04 2.28 2.35 2cx5B1 PRO 124 HB3 0.05 0.02 0.12 -0.04 2.02 2.16 2cx5B1 PRO 124 HG2 0.09 0.04 0.10 -0.04 2.03 2.22 2cx5B1 PRO 124 HG3 0.09 0.03 0.09 -0.04 2.03 2.20 2cx5B1 PRO 124 HD2 0.26 0.08 0.28 -0.04 3.68 4.26 2cx5B1 PRO 124 HD3 0.12 0.15 0.21 -0.04 3.65 4.09 2cx5B1 GLU 125 H 0.10 0.26 -0.04 -0.55 8.60 8.37 2cx5B1 GLU 125 HA -0.05 0.07 0.61 -0.75 4.29 4.17 2cx5B1 GLU 125 HB2 -0.22 -0.01 -0.01 -0.04 2.09 1.81 2cx5B1 GLU 125 HB3 -0.05 0.06 -0.27 -0.04 1.99 1.69 2cx5B1 GLU 125 HG2 0.05 -0.09 -0.04 -0.04 2.34 2.22 2cx5B1 GLU 125 HG3 -0.06 0.03 -0.24 -0.04 2.34 2.03 2cx5B1 VAL 126 H -0.20 0.78 0.38 -0.55 8.24 8.65 2cx5B1 VAL 126 HA -0.02 0.14 0.83 -0.75 4.13 4.32 2cx5B1 VAL 126 HB -0.04 0.09 0.07 -0.04 2.12 2.19 2cx5B1 VAL 126 HG13 0.01 -0.04 -0.21 -0.04 0.97 0.69 2cx5B1 VAL 126 HG23 -0.10 -0.00 -0.23 -0.04 0.95 0.59 2cx5B1 TRP 127 H 0.16 0.72 0.29 -0.55 7.97 8.59 2cx5B1 TRP 127 HA -0.19 0.31 0.95 -0.75 4.62 4.94 2cx5B1 TRP 127 HB2 -0.11 -0.07 0.06 -0.04 3.23 3.07 2cx5B1 TRP 127 HB3 -0.11 0.02 -0.11 -0.04 3.23 2.99 2cx5B1 TRP 127 HD1 -0.10 -0.02 -0.27 -0.04 7.22 6.79 2cx5B1 TRP 127 HE1 -0.04 0.03 -0.21 -0.04 10.20 9.93 2cx5B1 TRP 127 HE3 -0.03 -0.03 -0.33 -0.04 7.59 7.16 2cx5B1 TRP 127 HZ2 -0.00 0.08 -0.06 -0.04 7.44 7.42 2cx5B1 TRP 127 HZ3 0.02 0.04 -0.11 -0.04 7.13 7.04 2cx5B1 TRP 127 HH2 0.01 0.02 -0.03 -0.04 7.19 7.15 2cx5B1 ALA 128 H -0.53 0.56 0.22 -0.55 8.40 8.10 2cx5B1 ALA 128 HA -0.16 0.12 0.84 -0.75 4.34 4.39 2cx5B1 ALA 128 HB3 -0.69 0.01 0.00 -0.04 1.41 0.69 2cx5B1 ALA 129 H -0.09 0.14 0.11 -0.55 8.40 8.01 2cx5B1 ALA 129 HA -0.00 0.21 0.43 -0.75 4.34 4.23 2cx5B1 ALA 129 HB3 -0.00 0.05 -0.16 -0.04 1.41 1.26 2cx5B1 GLY 130 H 0.06 0.56 0.01 -0.55 8.43 8.52 2cx5B1 GLY 130 HA2 0.19 0.24 0.72 -0.51 4.01 4.65 2cx5B1 GLY 130 HA3 0.16 -0.06 0.06 -0.51 4.01 3.65 2cx5B1 GLY 131 H -0.04 0.34 -0.20 -0.55 8.43 7.99 2cx5B1 GLY 131 HA2 -0.25 0.10 0.28 -0.51 4.01 3.63 2cx5B1 GLY 131 HA3 0.06 0.15 0.72 -0.51 4.01 4.43 2cx5B1 THR 132 H 0.06 0.21 0.00 -0.55 8.28 8.00 2cx5B1 THR 132 HA 0.09 0.18 0.65 -0.75 4.39 4.55 2cx5B1 THR 132 HB 0.05 0.07 0.13 -0.04 4.32 4.54 2cx5B1 THR 132 HG23 0.09 0.02 -0.21 -0.04 1.22 1.07 2cx5B1 PRO 133 HA 0.02 0.31 0.39 -0.51 4.44 4.65 2cx5B1 PRO 133 HB2 0.01 0.07 0.04 -0.04 2.28 2.37 2cx5B1 PRO 133 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2cx5B1 PRO 133 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 2cx5B1 PRO 133 HG3 0.02 0.06 -0.12 -0.04 2.03 1.95 2cx5B1 PRO 133 HD2 0.03 0.09 0.17 -0.04 3.68 3.93 2cx5B1 PRO 133 HD3 0.05 0.09 0.09 -0.04 3.65 3.83 2cx5B1 ARG 134 H 0.02 -0.03 -0.38 -0.55 8.46 7.52 2cx5B1 ARG 134 HA -0.00 0.22 0.73 -0.75 4.34 4.54 2cx5B1 ARG 134 HB2 0.02 -0.06 -0.07 -0.04 1.90 1.75 2cx5B1 ARG 134 HB3 0.00 0.12 -0.03 -0.04 1.80 1.85 2cx5B1 ARG 134 HG2 0.00 0.21 -0.08 -0.04 1.67 1.76 2cx5B1 ARG 134 HG3 0.02 -0.14 -0.01 -0.04 1.67 1.49 2cx5B1 ARG 134 HD2 0.01 0.07 -0.22 -0.04 3.22 3.04 2cx5B1 ARG 134 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 2cx5B1 ALA 135 H 0.04 0.33 -0.20 -0.55 8.40 8.02 2cx5B1 ALA 135 HA 0.06 0.34 1.09 -0.75 4.34 5.07 2cx5B1 ALA 135 HB3 0.07 -0.07 -0.06 -0.04 1.41 1.31 2cx5B1 LEU 136 H 0.13 0.64 0.41 -0.55 8.37 9.01 2cx5B1 LEU 136 HA 0.11 0.36 0.81 -0.75 4.35 4.88 2cx5B1 LEU 136 HB2 0.21 -0.04 -0.10 -0.04 1.64 1.67 2cx5B1 LEU 136 HB3 0.37 -0.03 -0.10 -0.04 1.64 1.83 2cx5B1 LEU 136 HG 0.01 -0.02 -0.60 -0.04 1.64 0.99 2cx5B1 LEU 136 HD13 -0.18 -0.03 -0.19 -0.04 0.93 0.48 2cx5B1 LEU 136 HD23 0.03 0.03 -0.24 -0.04 0.89 0.67 2cx5B1 PHE 137 H -0.03 0.48 0.17 -0.55 8.34 8.41 2cx5B1 PHE 137 HA 0.08 0.24 0.66 -0.75 4.62 4.85 2cx5B1 PHE 137 HB2 -0.06 0.01 -0.20 -0.04 3.15 2.86 2cx5B1 PHE 137 HB3 0.00 -0.03 -0.29 -0.04 3.06 2.70 2cx5B1 PHE 137 HD2 -0.08 0.07 -0.35 -0.04 7.28 6.87 2cx5B1 PHE 137 HE2 -0.11 0.04 -0.13 -0.04 7.38 7.14 2cx5B1 PHE 137 HZ -0.12 -0.03 -0.10 -0.04 7.32 7.03 2cx5B1 ARG 138 H -0.24 0.18 0.16 -0.55 8.46 8.00 2cx5B1 ARG 138 HA -1.10 0.25 0.80 -0.75 4.34 3.53 2cx5B1 ARG 138 HB2 -2.31 0.00 0.08 -0.04 1.90 -0.37 2cx5B1 ARG 138 HB3 -0.58 -0.02 0.12 -0.04 1.80 1.27 2cx5B1 ARG 138 HG2 -0.52 -0.03 -0.13 -0.04 1.67 0.94 2cx5B1 ARG 138 HG3 -1.23 0.01 -0.03 -0.04 1.67 0.38 2cx5B1 ARG 138 HD2 -0.40 0.03 -0.03 -0.04 3.22 2.78 2cx5B1 ARG 138 HD3 -0.26 -0.02 -0.05 -0.04 3.22 2.85 2cx5B1 ALA 139 H -0.43 0.58 0.39 -0.55 8.40 8.40 2cx5B1 ALA 139 HA -0.07 0.05 0.54 -0.75 4.34 4.10 2cx5B1 ALA 139 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.26 2cx5B1 THR 140 H 0.00 0.10 0.18 -0.55 8.28 8.02 2cx5B1 THR 140 HA -0.03 0.28 0.67 -0.75 4.39 4.56 2cx5B1 THR 140 HB 0.02 0.14 0.21 -0.04 4.32 4.64 2cx5B1 THR 140 HG23 0.01 0.05 0.13 -0.04 1.22 1.37 2cx5B1 PRO 141 HA 0.00 0.06 0.31 -0.51 4.44 4.30 2cx5B1 PRO 141 HB2 0.03 0.01 -0.00 -0.04 2.28 2.27 2cx5B1 PRO 141 HB3 0.04 -0.03 -0.16 -0.04 2.02 1.84 2cx5B1 PRO 141 HG2 0.07 0.30 0.11 -0.04 2.03 2.47 2cx5B1 PRO 141 HG3 0.08 0.04 -0.06 -0.04 2.03 2.05 2cx5B1 PRO 141 HD2 0.03 0.11 0.15 -0.04 3.68 3.93 2cx5B1 PRO 141 HD3 0.02 0.10 -0.16 -0.04 3.65 3.58 2cx5B1 LYS 142 H 0.03 0.17 -0.25 -0.55 8.42 7.81 2cx5B1 LYS 142 HA 0.03 0.09 0.35 -0.75 4.32 4.04 2cx5B1 LYS 142 HB2 0.03 0.05 0.07 -0.04 1.87 1.98 2cx5B1 LYS 142 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 2cx5B1 LYS 142 HG2 0.07 0.01 -0.24 -0.04 1.46 1.25 2cx5B1 LYS 142 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 2cx5B1 LYS 142 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 2cx5B1 LYS 142 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 2cx5B1 LYS 142 HE2 0.04 0.01 -0.05 -0.04 2.99 2.96 2cx5B1 LYS 142 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 2cx5B1 GLU 143 H 0.06 0.07 -0.25 -0.55 8.60 7.93 2cx5B1 GLU 143 HA 0.22 0.09 0.41 -0.75 4.29 4.25 2cx5B1 GLU 143 HB2 0.08 -0.01 0.15 -0.04 2.09 2.27 2cx5B1 GLU 143 HB3 0.21 0.08 -0.00 -0.04 1.99 2.23 2cx5B1 GLU 143 HG2 0.33 0.08 0.03 -0.04 2.34 2.73 2cx5B1 GLU 143 HG3 0.14 -0.08 0.05 -0.04 2.34 2.42 2cx5B1 LEU 144 H -0.01 0.48 -0.25 -0.55 8.37 8.05 2cx5B1 LEU 144 HA -0.08 0.05 0.29 -0.75 4.35 3.85 2cx5B1 LEU 144 HB2 -0.06 0.02 -0.06 -0.04 1.64 1.50 2cx5B1 LEU 144 HB3 -0.03 0.09 0.01 -0.04 1.64 1.68 2cx5B1 LEU 144 HG -0.04 -0.01 -0.23 -0.04 1.64 1.32 2cx5B1 LEU 144 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.77 2cx5B1 LEU 144 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.62 2cx5B1 LEU 145 H -0.01 0.49 -0.30 -0.55 8.37 8.00 2cx5B1 LEU 145 HA -0.03 -0.03 0.38 -0.75 4.35 3.91 2cx5B1 LEU 145 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 2cx5B1 LEU 145 HB3 -0.00 0.01 -0.07 -0.04 1.64 1.54 2cx5B1 LEU 145 HG 0.00 0.02 -0.06 -0.04 1.64 1.56 2cx5B1 LEU 145 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2cx5B1 LEU 145 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2cx5B1 ALA 146 H 0.01 0.54 -0.07 -0.55 8.40 8.33 2cx5B1 ALA 146 HA 0.04 0.02 0.41 -0.75 4.34 4.06 2cx5B1 ALA 146 HB3 0.20 -0.00 0.08 -0.04 1.41 1.64 2cx5B1 LEU 147 H -0.27 0.47 -0.28 -0.55 8.37 7.75 2cx5B1 LEU 147 HA -0.50 0.08 0.43 -0.75 4.35 3.61 2cx5B1 LEU 147 HB2 -1.39 -0.04 0.02 -0.04 1.64 0.19 2cx5B1 LEU 147 HB3 -0.39 0.04 0.10 -0.04 1.64 1.35 2cx5B1 LEU 147 HG -0.25 0.02 -0.35 -0.04 1.64 1.02 2cx5B1 LEU 147 HD13 -0.45 -0.00 -0.05 -0.04 0.93 0.39 2cx5B1 LEU 147 HD23 -0.18 -0.03 -0.12 -0.04 0.89 0.52 2cx5B1 THR 148 H -0.13 0.40 -0.13 -0.55 8.28 7.86 2cx5B1 THR 148 HA -0.11 0.18 0.61 -0.75 4.39 4.32 2cx5B1 THR 148 HB -0.07 -0.02 -0.01 -0.04 4.32 4.18 2cx5B1 THR 148 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.02 2cx5B1 GLY 149 H -0.06 0.62 -0.04 -0.55 8.43 8.41 2cx5B1 GLY 149 HA2 -0.03 0.00 0.30 -0.51 4.01 3.77 2cx5B1 GLY 149 HA3 -0.05 0.06 0.52 -0.51 4.01 4.03 2cx5B1 ALA 150 H -0.06 -0.01 -0.26 -0.55 8.40 7.52 2cx5B1 ALA 150 HA -0.13 0.18 0.32 -0.75 4.34 3.96 2cx5B1 ALA 150 HB3 -0.06 -0.04 -0.25 -0.04 1.41 1.02 2cx5B1 GLN 151 H -0.21 0.62 0.35 -0.55 8.47 8.68 2cx5B1 GLN 151 HA -0.03 0.10 0.71 -0.75 4.36 4.38 2cx5B1 GLN 151 HB2 -0.14 0.06 0.14 -0.04 2.15 2.18 2cx5B1 GLN 151 HB3 -0.16 -0.05 0.22 -0.04 2.02 1.99 2cx5B1 GLN 151 HG2 0.11 0.07 -0.28 -0.04 2.40 2.25 2cx5B1 GLN 151 HG3 0.03 -0.01 0.04 -0.04 2.39 2.41 2cx5B1 GLN 151 HE21 0.16 0.03 -0.01 -0.04 6.97 7.11 2cx5B1 GLN 151 HE22 0.13 -0.01 -0.03 -0.04 7.69 7.74 2cx5B1 VAL 152 H 0.01 0.17 0.16 -0.55 8.24 8.03 2cx5B1 VAL 152 HA 0.04 0.11 0.50 -0.75 4.13 4.03 2cx5B1 VAL 152 HB 0.02 -0.01 0.13 -0.04 2.12 2.22 2cx5B1 VAL 152 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 2cx5B1 VAL 152 HG23 0.01 0.03 -0.00 -0.04 0.95 0.95 2cx5B1 ALA 153 H 0.07 0.64 0.34 -0.55 8.40 8.91 2cx5B1 ALA 153 HA 0.06 0.14 0.68 -0.75 4.34 4.47 2cx5B1 ALA 153 HB3 0.13 0.04 -0.23 -0.04 1.41 1.31 2cx5B1 ASP 154 H 0.03 0.27 0.12 -0.55 8.40 8.27 2cx5B1 ASP 154 HA 0.02 -0.05 0.71 -0.75 4.63 4.56 2cx5B1 ASP 154 HB2 0.01 0.04 0.10 -0.04 2.71 2.82 2cx5B1 ASP 154 HB3 0.00 0.06 0.20 -0.04 2.70 2.93 2cx5B1 LEU 155 H 0.02 -0.02 0.21 -0.55 8.37 8.04 2cx5B1 LEU 155 HA -0.03 0.28 0.95 -0.75 4.35 4.79 2cx5B1 LEU 155 HB2 0.05 -0.08 0.00 -0.04 1.64 1.58 2cx5B1 LEU 155 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.51 2cx5B1 LEU 155 HG 0.11 0.04 -0.52 -0.04 1.64 1.22 2cx5B1 LEU 155 HD13 0.24 -0.01 -0.29 -0.04 0.93 0.83 2cx5B1 LEU 155 HD23 0.12 0.05 -0.23 -0.04 0.89 0.79 2cx5B1 LYS 156 H 0.00 -0.06 0.14 -0.55 8.42 7.95 2cx5B1 LYS 156 HA -0.02 0.24 0.51 -0.75 4.32 4.30 2cx5B1 LYS 156 HB2 0.01 0.12 0.15 -0.04 1.87 2.10 2cx5B1 LYS 156 HB3 0.02 -0.11 0.13 -0.04 1.79 1.79 2cx5B1 LYS 156 HG2 0.00 -0.15 0.06 -0.04 1.46 1.34 2cx5B1 LYS 156 HG3 -0.00 0.03 -0.29 -0.04 1.46 1.15 2cx5B1 LYS 156 HD2 0.01 0.12 -0.00 -0.04 1.69 1.78 2cx5B1 LYS 156 HD3 0.02 -0.11 0.03 -0.04 1.68 1.58 2cx5B1 LYS 156 HE2 0.00 -0.08 -0.01 -0.04 2.99 2.86 2cx5B1 LYS 156 HE3 0.00 0.16 -0.05 -0.04 2.99 3.06 2cx5B1 GLU 157 H -0.02 0.43 0.28 -0.55 8.60 8.75 2cx5B1 GLU 157 HA -0.03 -0.00 0.55 -0.75 4.29 4.05 2cx5B1 GLU 157 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.12 2cx5B1 GLU 157 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 2cx5B1 GLU 157 HG2 -0.04 -0.12 -0.15 -0.04 2.34 1.98 2cx5B1 GLU 157 HG3 -0.03 0.09 -0.46 -0.04 2.34 1.90 2cx5B1 GLY 158 H -0.02 0.11 0.07 -0.55 8.43 8.05 2cx5B1 GLY 158 HA2 -0.01 0.05 0.19 -0.51 4.01 3.73 2cx5B1 GLY 158 HA3 -0.01 0.11 0.21 -0.51 4.01 3.82