============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 8 1.040 2.371 5.100 -7.923 -99.200 -91.000 TRP6 8 1.020 3.825 6.320 -6.540 -99.200 -91.000 TYR 9 0.840 1.404 11.657 -1.975 -99.200 -91.000 HIS 10 0.900 -5.425 7.225 -4.368 -99.200 -91.000 HIS 12 0.900 -3.249 14.622 5.223 -99.200 -91.000 TRP 29 1.040 -2.699 -9.977 -7.446 -99.200 -91.000 TRP6 29 1.020 -2.156 -10.627 -5.256 -99.200 -91.000 PHE 31 1.000 1.123 0.794 -6.752 -99.200 -91.000 PHE 43 1.000 5.184 9.929 2.609 -99.200 -91.000 HIS 64 0.900 -4.169 -0.472 5.186 -99.200 -91.000 TYR 74 0.840 10.373 8.056 0.748 -99.200 -91.000 PHE 82 1.000 13.112 0.820 -1.978 -99.200 -91.000 HIS 91 0.900 12.958 -3.269 -4.185 -99.200 -91.000 PHE 92 1.000 9.301 -3.291 -1.335 -99.200 -91.000 PHE 104 1.000 6.391 -13.850 -0.949 -99.200 -91.000 TYR 106 0.840 3.291 -11.595 -6.193 -99.200 -91.000 TYR 111 0.840 -8.641 3.199 -5.523 -99.200 -91.000 TYR 112 0.840 -4.628 6.283 -11.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6cA7 GLY 1 HA2 -0.01 -0.06 0.19 -0.51 4.01 3.62 1x6cA7 GLY 1 HA3 -0.01 -0.03 0.14 -0.51 4.01 3.59 1x6cA7 SER 2 H -0.02 0.24 0.16 -0.55 8.46 8.29 1x6cA7 SER 2 HA -0.03 0.11 0.56 -0.75 4.49 4.39 1x6cA7 SER 2 HB2 -0.02 -0.06 -0.11 -0.04 3.95 3.71 1x6cA7 SER 2 HB3 -0.03 -0.01 -0.01 -0.04 3.93 3.84 1x6cA7 SER 3 H -0.04 0.27 0.21 -0.55 8.46 8.35 1x6cA7 SER 3 HA -0.08 0.14 0.81 -0.75 4.49 4.62 1x6cA7 SER 3 HB2 -0.11 0.05 0.12 -0.04 3.95 3.96 1x6cA7 SER 3 HB3 -0.07 0.01 -0.16 -0.04 3.93 3.67 1x6cA7 GLY 4 H -0.14 0.15 0.11 -0.55 8.43 8.01 1x6cA7 GLY 4 HA2 -0.07 0.19 0.85 -0.51 4.01 4.47 1x6cA7 GLY 4 HA3 -0.10 -0.05 0.36 -0.51 4.01 3.71 1x6cA7 SER 5 H -0.08 0.04 0.15 -0.55 8.46 8.02 1x6cA7 SER 5 HA -0.06 0.05 0.42 -0.75 4.49 4.14 1x6cA7 SER 5 HB2 0.03 0.01 0.05 -0.04 3.95 4.00 1x6cA7 SER 5 HB3 -0.00 0.03 0.15 -0.04 3.93 4.06 1x6cA7 SER 6 H -0.09 0.08 0.20 -0.55 8.46 8.11 1x6cA7 SER 6 HA -0.15 0.08 0.34 -0.75 4.49 4.01 1x6cA7 SER 6 HB2 -0.10 -0.08 -0.38 -0.04 3.95 3.35 1x6cA7 SER 6 HB3 -1.48 -0.14 0.12 -0.04 3.93 2.39 1x6cA7 GLY 7 H -0.75 0.09 0.02 -0.55 8.43 7.24 1x6cA7 GLY 7 HA2 -0.61 0.06 0.48 -0.51 4.01 3.44 1x6cA7 GLY 7 HA3 -0.38 0.12 0.36 -0.51 4.01 3.60 1x6cA7 TRP 8 H -1.25 0.03 0.15 -0.55 7.97 6.35 1x6cA7 TRP 8 HA -0.43 0.42 0.93 -0.75 4.62 4.79 1x6cA7 TRP 8 HB2 -0.23 -0.20 0.10 -0.04 3.23 2.85 1x6cA7 TRP 8 HB3 -0.39 0.12 0.13 -0.04 3.23 3.05 1x6cA7 TRP 8 HD1 0.23 0.13 -0.04 -0.04 7.22 7.50 1x6cA7 TRP 8 HE1 0.22 0.06 -0.05 -0.04 10.20 10.39 1x6cA7 TRP 8 HE3 0.08 0.06 -0.05 -0.04 7.59 7.65 1x6cA7 TRP 8 HZ2 0.04 -0.05 -0.12 -0.04 7.44 7.28 1x6cA7 TRP 8 HZ3 0.00 0.00 -0.04 -0.04 7.13 7.06 1x6cA7 TRP 8 HH2 -0.06 -0.19 -0.17 -0.04 7.19 6.72 1x6cA7 TYR 9 H 0.06 -0.07 0.07 -0.55 8.29 7.80 1x6cA7 TYR 9 HA 0.26 0.17 0.51 -0.75 4.56 4.75 1x6cA7 TYR 9 HB2 0.12 -0.08 0.11 -0.04 3.06 3.17 1x6cA7 TYR 9 HB3 -0.10 0.07 0.13 -0.04 2.98 3.04 1x6cA7 TYR 9 HD2 0.08 0.01 -0.13 -0.04 7.15 7.07 1x6cA7 TYR 9 HE2 0.17 0.04 -0.10 -0.04 6.85 6.91 1x6cA7 HIS 10 H 0.04 0.68 0.53 -0.55 8.41 9.12 1x6cA7 HIS 10 HA -0.08 0.14 0.47 -0.75 4.63 4.41 1x6cA7 HIS 10 HB2 -0.05 -0.06 0.10 -0.04 3.26 3.21 1x6cA7 HIS 10 HB3 -0.03 -0.06 -0.04 -0.04 3.20 3.02 1x6cA7 HIS 10 HD2 0.06 -0.07 0.08 -0.04 6.97 6.99 1x6cA7 HIS 10 HE1 -0.29 -0.11 -0.47 -0.04 7.75 6.83 1x6cA7 GLY 11 H -0.59 0.09 0.03 -0.55 8.43 7.41 1x6cA7 GLY 11 HA2 -0.62 0.03 0.22 -0.51 4.01 3.13 1x6cA7 GLY 11 HA3 -0.07 0.23 0.82 -0.51 4.01 4.48 1x6cA7 HIS 12 H 0.11 0.26 0.08 -0.55 8.41 8.32 1x6cA7 HIS 12 HA -0.01 0.10 0.65 -0.75 4.63 4.62 1x6cA7 HIS 12 HB2 0.02 0.01 0.16 -0.04 3.26 3.42 1x6cA7 HIS 12 HB3 0.01 0.01 0.18 -0.04 3.20 3.36 1x6cA7 HIS 12 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 1x6cA7 HIS 12 HE1 0.00 0.05 -0.10 -0.04 7.75 7.66 1x6cA7 MET 13 H 0.03 0.30 0.19 -0.55 8.47 8.44 1x6cA7 MET 13 HA -0.01 0.22 0.91 -0.75 4.52 4.89 1x6cA7 MET 13 HB2 0.01 0.03 -0.21 -0.04 2.15 1.94 1x6cA7 MET 13 HB3 -0.00 -0.05 -0.04 -0.04 2.03 1.90 1x6cA7 MET 13 HG2 -0.10 0.01 -0.13 -0.04 2.63 2.37 1x6cA7 MET 13 HG3 -0.04 -0.01 -0.15 -0.04 2.56 2.32 1x6cA7 MET 13 HE3 -0.18 0.02 -0.10 -0.04 2.10 1.79 1x6cA7 SER 14 H -0.03 0.20 0.12 -0.55 8.46 8.20 1x6cA7 SER 14 HA -0.06 0.13 0.68 -0.75 4.49 4.48 1x6cA7 SER 14 HB2 -0.06 0.13 0.06 -0.04 3.95 4.04 1x6cA7 SER 14 HB3 -0.04 0.02 0.14 -0.04 3.93 4.02 1x6cA7 GLY 15 H -0.05 0.18 0.18 -0.55 8.43 8.20 1x6cA7 GLY 15 HA2 0.04 0.09 0.27 -0.51 4.01 3.89 1x6cA7 GLY 15 HA3 -0.09 0.08 0.32 -0.51 4.01 3.81 1x6cA7 GLY 16 H -0.06 0.11 -0.10 -0.55 8.43 7.83 1x6cA7 GLY 16 HA2 -0.02 0.08 0.29 -0.51 4.01 3.85 1x6cA7 GLY 16 HA3 -0.03 0.07 0.23 -0.51 4.01 3.77 1x6cA7 GLN 17 H -0.02 0.18 -0.73 -0.55 8.47 7.35 1x6cA7 GLN 17 HA -0.02 0.07 0.45 -0.75 4.36 4.10 1x6cA7 GLN 17 HB2 -0.03 -0.09 0.18 -0.04 2.15 2.17 1x6cA7 GLN 17 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.98 1x6cA7 GLN 17 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 1x6cA7 GLN 17 HG3 -0.02 0.01 0.02 -0.04 2.39 2.36 1x6cA7 GLN 17 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 1x6cA7 GLN 17 HE22 -0.00 0.05 0.02 -0.04 7.69 7.72 1x6cA7 ALA 18 H -0.02 0.39 0.03 -0.55 8.40 8.25 1x6cA7 ALA 18 HA -0.15 0.01 0.28 -0.75 4.34 3.73 1x6cA7 ALA 18 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 1x6cA7 GLU 19 H 0.04 0.43 -0.45 -0.55 8.60 8.07 1x6cA7 GLU 19 HA -0.07 0.00 0.24 -0.75 4.29 3.71 1x6cA7 GLU 19 HB2 0.04 0.09 0.02 -0.04 2.09 2.20 1x6cA7 GLU 19 HB3 0.00 0.04 -0.09 -0.04 1.99 1.91 1x6cA7 GLU 19 HG2 0.06 -0.03 -0.07 -0.04 2.34 2.26 1x6cA7 GLU 19 HG3 0.41 -0.07 -0.12 -0.04 2.34 2.52 1x6cA7 THR 20 H -0.04 0.41 -0.05 -0.55 8.28 8.05 1x6cA7 THR 20 HA -0.04 0.04 0.49 -0.75 4.39 4.12 1x6cA7 THR 20 HB -0.03 0.08 0.24 -0.04 4.32 4.57 1x6cA7 THR 20 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.08 1x6cA7 LEU 21 H -0.09 0.74 -0.09 -0.55 8.37 8.38 1x6cA7 LEU 21 HA -0.01 0.03 0.39 -0.75 4.35 4.00 1x6cA7 LEU 21 HB2 -0.20 -0.02 0.05 -0.04 1.64 1.42 1x6cA7 LEU 21 HB3 -0.12 0.02 -0.08 -0.04 1.64 1.42 1x6cA7 LEU 21 HG 0.03 0.00 -0.07 -0.04 1.64 1.57 1x6cA7 LEU 21 HD13 -0.04 -0.01 -0.40 -0.04 0.93 0.44 1x6cA7 LEU 21 HD23 0.16 0.00 -0.09 -0.04 0.89 0.93 1x6cA7 LEU 22 H -0.34 1.06 0.07 -0.55 8.37 8.61 1x6cA7 LEU 22 HA -0.59 -0.01 0.32 -0.75 4.35 3.32 1x6cA7 LEU 22 HB2 -0.23 0.09 0.03 -0.04 1.64 1.49 1x6cA7 LEU 22 HB3 -0.20 0.01 -0.04 -0.04 1.64 1.36 1x6cA7 LEU 22 HG -0.46 -0.09 -0.05 -0.04 1.64 1.00 1x6cA7 LEU 22 HD13 -0.19 0.02 -0.32 -0.04 0.93 0.40 1x6cA7 LEU 22 HD23 -0.23 0.01 -0.10 -0.04 0.89 0.53 1x6cA7 GLN 23 H -0.14 0.35 -0.52 -0.55 8.47 7.62 1x6cA7 GLN 23 HA -0.08 0.03 0.48 -0.75 4.36 4.04 1x6cA7 GLN 23 HB2 -0.06 0.05 0.20 -0.04 2.15 2.30 1x6cA7 GLN 23 HB3 -0.05 -0.09 -0.00 -0.04 2.02 1.84 1x6cA7 GLN 23 HG2 -0.07 -0.05 0.01 -0.04 2.40 2.25 1x6cA7 GLN 23 HG3 -0.08 0.11 0.04 -0.04 2.39 2.42 1x6cA7 GLN 23 HE21 -0.05 0.22 -0.28 -0.04 6.97 6.82 1x6cA7 GLN 23 HE22 -0.03 -0.11 -0.16 -0.04 7.69 7.36 1x6cA7 ALA 24 H -0.06 0.75 0.02 -0.55 8.40 8.57 1x6cA7 ALA 24 HA -0.00 -0.06 0.34 -0.75 4.34 3.87 1x6cA7 ALA 24 HB3 0.04 -0.01 0.13 -0.04 1.41 1.52 1x6cA7 LYS 25 H -0.00 0.35 -0.43 -0.55 8.42 7.78 1x6cA7 LYS 25 HA 0.07 0.04 0.59 -0.75 4.32 4.27 1x6cA7 LYS 25 HB2 0.26 0.04 0.09 -0.04 1.87 2.22 1x6cA7 LYS 25 HB3 0.08 0.01 0.10 -0.04 1.79 1.94 1x6cA7 LYS 25 HG2 0.15 -0.02 0.03 -0.04 1.46 1.58 1x6cA7 LYS 25 HG3 0.10 0.01 0.10 -0.04 1.46 1.63 1x6cA7 LYS 25 HD2 0.31 0.01 0.00 -0.04 1.69 1.97 1x6cA7 LYS 25 HD3 0.35 -0.04 0.05 -0.04 1.68 1.99 1x6cA7 LYS 25 HE2 0.07 -0.01 0.02 -0.04 2.99 3.02 1x6cA7 LYS 25 HE3 0.06 -0.01 0.00 -0.04 2.99 3.00 1x6cA7 GLY 26 H -0.04 0.59 0.07 -0.55 8.43 8.50 1x6cA7 GLY 26 HA2 -0.06 -0.03 0.39 -0.51 4.01 3.80 1x6cA7 GLY 26 HA3 -0.03 0.10 0.64 -0.51 4.01 4.22 1x6cA7 GLU 27 H 0.02 0.04 -0.62 -0.55 8.60 7.49 1x6cA7 GLU 27 HA -0.00 0.04 0.30 -0.75 4.29 3.88 1x6cA7 GLU 27 HB2 0.08 -0.06 0.04 -0.04 2.09 2.10 1x6cA7 GLU 27 HB3 0.07 0.07 -0.09 -0.04 1.99 2.00 1x6cA7 GLU 27 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1x6cA7 GLU 27 HG3 0.05 0.04 -0.02 -0.04 2.34 2.36 1x6cA7 PRO 28 HA -0.32 0.12 0.43 -0.51 4.44 4.16 1x6cA7 PRO 28 HB2 -0.84 -0.06 -0.03 -0.04 2.28 1.31 1x6cA7 PRO 28 HB3 -0.45 0.05 0.05 -0.04 2.02 1.63 1x6cA7 PRO 28 HG2 -0.07 -0.03 0.09 -0.04 2.03 1.99 1x6cA7 PRO 28 HG3 -0.13 0.03 0.09 -0.04 2.03 1.98 1x6cA7 PRO 28 HD2 -0.00 0.02 0.18 -0.04 3.68 3.84 1x6cA7 PRO 28 HD3 -0.06 0.16 0.13 -0.04 3.65 3.84 1x6cA7 TRP 29 H -0.29 0.68 0.27 -0.55 7.97 8.08 1x6cA7 TRP 29 HA 0.09 0.07 0.49 -0.75 4.62 4.51 1x6cA7 TRP 29 HB2 0.09 0.22 0.41 -0.04 3.23 3.91 1x6cA7 TRP 29 HB3 0.13 -0.00 0.26 -0.04 3.23 3.58 1x6cA7 TRP 29 HD1 0.05 0.07 -0.09 -0.04 7.22 7.21 1x6cA7 TRP 29 HE1 0.06 0.01 -0.01 -0.04 10.20 10.22 1x6cA7 TRP 29 HE3 0.09 0.22 0.19 -0.04 7.59 8.05 1x6cA7 TRP 29 HZ2 0.13 0.05 0.04 -0.04 7.44 7.61 1x6cA7 TRP 29 HZ3 0.03 -0.01 0.18 -0.04 7.13 7.29 1x6cA7 TRP 29 HH2 0.11 0.15 0.14 -0.04 7.19 7.55 1x6cA7 THR 30 H 0.12 0.17 0.21 -0.55 8.28 8.24 1x6cA7 THR 30 HA 0.26 0.47 1.10 -0.75 4.39 5.47 1x6cA7 THR 30 HB 0.03 -0.08 0.15 -0.04 4.32 4.38 1x6cA7 THR 30 HG23 0.18 0.00 -0.17 -0.04 1.22 1.19 1x6cA7 PHE 31 H 0.44 0.32 0.13 -0.55 8.34 8.67 1x6cA7 PHE 31 HA 0.00 0.42 1.04 -0.75 4.62 5.33 1x6cA7 PHE 31 HB2 -0.07 -0.05 -0.11 -0.04 3.15 2.88 1x6cA7 PHE 31 HB3 0.02 -0.00 -0.14 -0.04 3.06 2.89 1x6cA7 PHE 31 HD2 -0.10 0.03 -0.30 -0.04 7.28 6.87 1x6cA7 PHE 31 HE2 -0.68 -0.01 -0.19 -0.04 7.38 6.46 1x6cA7 PHE 31 HZ -0.12 -0.03 -0.10 -0.04 7.32 7.02 1x6cA7 LEU 32 H 0.08 0.25 0.13 -0.55 8.37 8.28 1x6cA7 LEU 32 HA -0.19 -0.00 0.57 -0.75 4.35 3.97 1x6cA7 LEU 32 HB2 0.46 0.15 0.17 -0.04 1.64 2.37 1x6cA7 LEU 32 HB3 0.16 0.14 -0.23 -0.04 1.64 1.67 1x6cA7 LEU 32 HG -0.01 0.00 0.03 -0.04 1.64 1.62 1x6cA7 LEU 32 HD13 0.07 -0.01 -0.37 -0.04 0.93 0.58 1x6cA7 LEU 32 HD23 -0.18 0.00 -0.11 -0.04 0.89 0.55 1x6cA7 VAL 33 H 0.22 0.20 0.01 -0.55 8.24 8.11 1x6cA7 VAL 33 HA 0.09 0.32 1.00 -0.75 4.13 4.79 1x6cA7 VAL 33 HB 0.58 -0.10 0.01 -0.04 2.12 2.56 1x6cA7 VAL 33 HG13 0.16 0.02 -0.05 -0.04 0.97 1.06 1x6cA7 VAL 33 HG23 -0.45 0.00 -0.12 -0.04 0.95 0.35 1x6cA7 ARG 34 H 0.14 0.54 0.41 -0.55 8.46 9.00 1x6cA7 ARG 34 HA -0.13 -0.01 0.91 -0.75 4.34 4.35 1x6cA7 ARG 34 HB2 0.03 0.08 0.13 -0.04 1.90 2.10 1x6cA7 ARG 34 HB3 0.04 0.02 -0.04 -0.04 1.80 1.77 1x6cA7 ARG 34 HG2 0.07 0.07 -0.18 -0.04 1.67 1.59 1x6cA7 ARG 34 HG3 0.08 -0.08 -0.05 -0.04 1.67 1.58 1x6cA7 ARG 34 HD2 -0.00 -0.01 -0.21 -0.04 3.22 2.95 1x6cA7 ARG 34 HD3 0.06 -0.04 -0.18 -0.04 3.22 3.02 1x6cA7 GLU 35 H 0.03 0.84 0.49 -0.55 8.60 9.41 1x6cA7 GLU 35 HA 0.19 0.19 0.97 -0.75 4.29 4.88 1x6cA7 GLU 35 HB2 0.21 0.05 -0.06 -0.04 2.09 2.24 1x6cA7 GLU 35 HB3 0.27 0.04 -0.09 -0.04 1.99 2.16 1x6cA7 GLU 35 HG2 0.02 0.18 0.10 -0.04 2.34 2.61 1x6cA7 GLU 35 HG3 0.54 -0.08 -0.06 -0.04 2.34 2.70 1x6cA7 SER 36 H -0.04 0.40 0.12 -0.55 8.46 8.40 1x6cA7 SER 36 HA -0.00 0.01 0.56 -0.75 4.49 4.30 1x6cA7 SER 36 HB2 -0.02 -0.00 -0.10 -0.04 3.95 3.79 1x6cA7 SER 36 HB3 -0.04 0.18 0.07 -0.04 3.93 4.10 1x6cA7 LEU 37 H -0.06 0.08 0.20 -0.55 8.37 8.05 1x6cA7 LEU 37 HA -0.09 0.18 0.41 -0.75 4.35 4.10 1x6cA7 LEU 37 HB2 -0.11 -0.10 0.15 -0.04 1.64 1.54 1x6cA7 LEU 37 HB3 -0.10 0.04 -0.05 -0.04 1.64 1.50 1x6cA7 LEU 37 HG -0.29 0.05 -0.02 -0.04 1.64 1.34 1x6cA7 LEU 37 HD13 -0.66 0.00 -0.24 -0.04 0.93 -0.01 1x6cA7 LEU 37 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.62 1x6cA7 SER 38 H -0.05 -0.03 0.01 -0.55 8.46 7.84 1x6cA7 SER 38 HA -0.03 0.13 0.39 -0.75 4.49 4.23 1x6cA7 SER 38 HB2 -0.04 -0.11 0.11 -0.04 3.95 3.87 1x6cA7 SER 38 HB3 -0.03 0.04 -0.07 -0.04 3.93 3.82 1x6cA7 GLN 39 H -0.03 -0.10 -0.64 -0.55 8.47 7.16 1x6cA7 GLN 39 HA -0.02 0.33 0.92 -0.75 4.36 4.83 1x6cA7 GLN 39 HB2 -0.02 -0.13 -0.04 -0.04 2.15 1.92 1x6cA7 GLN 39 HB3 -0.03 -0.07 0.01 -0.04 2.02 1.88 1x6cA7 GLN 39 HG2 -0.01 -0.02 -0.06 -0.04 2.40 2.27 1x6cA7 GLN 39 HG3 -0.01 0.13 0.01 -0.04 2.39 2.47 1x6cA7 GLN 39 HE21 -0.01 0.24 -0.02 -0.04 6.97 7.13 1x6cA7 GLN 39 HE22 -0.02 -0.06 -0.12 -0.04 7.69 7.45 1x6cA7 PRO 40 HA -0.00 0.11 0.62 -0.51 4.44 4.66 1x6cA7 PRO 40 HB2 0.01 0.00 0.06 -0.04 2.28 2.31 1x6cA7 PRO 40 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 1x6cA7 PRO 40 HG2 0.00 0.00 0.12 -0.04 2.03 2.11 1x6cA7 PRO 40 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1x6cA7 PRO 40 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 1x6cA7 PRO 40 HD3 -0.01 0.31 -0.20 -0.04 3.65 3.71 1x6cA7 GLY 41 H -0.14 0.22 0.29 -0.55 8.43 8.26 1x6cA7 GLY 41 HA2 -0.10 -0.02 0.38 -0.51 4.01 3.77 1x6cA7 GLY 41 HA3 -0.06 0.20 0.87 -0.51 4.01 4.51 1x6cA7 ASP 42 H -0.19 0.31 -0.02 -0.55 8.40 7.95 1x6cA7 ASP 42 HA -0.16 0.21 0.92 -0.75 4.63 4.84 1x6cA7 ASP 42 HB2 -0.07 0.07 0.08 -0.04 2.71 2.75 1x6cA7 ASP 42 HB3 -0.01 -0.06 0.20 -0.04 2.70 2.80 1x6cA7 PHE 43 H 0.14 0.43 0.37 -0.55 8.34 8.73 1x6cA7 PHE 43 HA 0.09 0.08 0.98 -0.75 4.62 5.02 1x6cA7 PHE 43 HB2 0.05 -0.02 0.04 -0.04 3.15 3.17 1x6cA7 PHE 43 HB3 0.09 0.05 0.12 -0.04 3.06 3.28 1x6cA7 PHE 43 HD2 0.23 0.02 -0.09 -0.04 7.28 7.39 1x6cA7 PHE 43 HE2 0.35 -0.00 -0.05 -0.04 7.38 7.63 1x6cA7 PHE 43 HZ 0.17 -0.01 -0.05 -0.04 7.32 7.39 1x6cA7 VAL 44 H 0.19 0.58 0.30 -0.55 8.24 8.76 1x6cA7 VAL 44 HA 0.09 0.18 0.89 -0.75 4.13 4.53 1x6cA7 VAL 44 HB 0.10 0.00 -0.07 -0.04 2.12 2.11 1x6cA7 VAL 44 HG13 0.15 -0.03 -0.20 -0.04 0.97 0.85 1x6cA7 VAL 44 HG23 0.04 -0.03 -0.25 -0.04 0.95 0.67 1x6cA7 LEU 45 H 0.04 0.23 -0.15 -0.55 8.37 7.95 1x6cA7 LEU 45 HA 0.03 0.34 1.07 -0.75 4.35 5.04 1x6cA7 LEU 45 HB2 -0.06 -0.04 -0.12 -0.04 1.64 1.39 1x6cA7 LEU 45 HB3 -0.07 0.20 0.21 -0.04 1.64 1.94 1x6cA7 LEU 45 HG -0.03 -0.00 -0.27 -0.04 1.64 1.30 1x6cA7 LEU 45 HD13 0.09 -0.03 -0.19 -0.04 0.93 0.76 1x6cA7 LEU 45 HD23 -0.22 0.00 -0.13 -0.04 0.89 0.51 1x6cA7 SER 46 H -0.00 0.40 0.13 -0.55 8.46 8.45 1x6cA7 SER 46 HA -0.25 0.29 0.84 -0.75 4.49 4.61 1x6cA7 SER 46 HB2 -0.13 0.03 0.05 -0.04 3.95 3.85 1x6cA7 SER 46 HB3 -0.39 0.04 -0.17 -0.04 3.93 3.38 1x6cA7 VAL 47 H -0.12 0.75 0.37 -0.55 8.24 8.69 1x6cA7 VAL 47 HA 0.06 0.40 0.99 -0.75 4.13 4.83 1x6cA7 VAL 47 HB 0.02 -0.02 -0.00 -0.04 2.12 2.08 1x6cA7 VAL 47 HG13 0.21 -0.02 -0.42 -0.04 0.97 0.70 1x6cA7 VAL 47 HG23 0.07 -0.04 -0.39 -0.04 0.95 0.55 1x6cA7 LEU 48 H 0.03 0.80 0.30 -0.55 8.37 8.95 1x6cA7 LEU 48 HA -0.10 0.11 0.72 -0.75 4.35 4.33 1x6cA7 LEU 48 HB2 -0.10 -0.00 0.15 -0.04 1.64 1.64 1x6cA7 LEU 48 HB3 -0.07 -0.07 0.29 -0.04 1.64 1.75 1x6cA7 LEU 48 HG -0.16 0.09 -0.10 -0.04 1.64 1.43 1x6cA7 LEU 48 HD13 -0.12 0.02 -0.10 -0.04 0.93 0.69 1x6cA7 LEU 48 HD23 -0.10 0.05 -0.29 -0.04 0.89 0.51 1x6cA7 SER 49 H -0.13 0.40 0.22 -0.55 8.46 8.40 1x6cA7 SER 49 HA -0.44 0.09 0.69 -0.75 4.49 4.08 1x6cA7 SER 49 HB2 0.02 0.01 0.06 -0.04 3.95 3.99 1x6cA7 SER 49 HB3 -0.05 0.04 -0.01 -0.04 3.93 3.87 1x6cA7 ASP 50 H -1.23 0.16 0.15 -0.55 8.40 6.93 1x6cA7 ASP 50 HA -0.52 0.24 0.68 -0.75 4.63 4.28 1x6cA7 ASP 50 HB2 -0.33 0.05 0.18 -0.04 2.71 2.57 1x6cA7 ASP 50 HB3 -1.43 -0.01 0.11 -0.04 2.70 1.33 1x6cA7 GLN 51 H -0.21 0.02 -0.61 -0.55 8.47 7.13 1x6cA7 GLN 51 HA -0.05 0.27 0.98 -0.75 4.36 4.81 1x6cA7 GLN 51 HB2 -0.03 -0.11 0.08 -0.04 2.15 2.05 1x6cA7 GLN 51 HB3 -0.01 0.11 0.01 -0.04 2.02 2.09 1x6cA7 GLN 51 HG2 0.03 0.12 -0.10 -0.04 2.40 2.42 1x6cA7 GLN 51 HG3 0.08 -0.08 -0.09 -0.04 2.39 2.26 1x6cA7 GLN 51 HE21 0.12 -0.01 -0.03 -0.04 6.97 7.01 1x6cA7 GLN 51 HE22 0.07 0.01 -0.03 -0.04 7.69 7.69 1x6cA7 PRO 52 HA -0.06 0.15 0.44 -0.51 4.44 4.46 1x6cA7 PRO 52 HB2 -0.03 -0.35 0.07 -0.04 2.28 1.93 1x6cA7 PRO 52 HB3 -0.05 0.21 0.02 -0.04 2.02 2.16 1x6cA7 PRO 52 HG2 -0.02 -0.01 -0.04 -0.04 2.03 1.92 1x6cA7 PRO 52 HG3 -0.04 0.09 0.01 -0.04 2.03 2.05 1x6cA7 PRO 52 HD2 -0.02 0.07 0.17 -0.04 3.68 3.85 1x6cA7 PRO 52 HD3 -0.06 0.40 0.17 -0.04 3.65 4.13 1x6cA7 LYS 53 H -0.03 0.14 0.12 -0.55 8.42 8.10 1x6cA7 LYS 53 HA -0.02 0.20 0.82 -0.75 4.32 4.57 1x6cA7 LYS 53 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 1x6cA7 LYS 53 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 1x6cA7 LYS 53 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1x6cA7 LYS 53 HG3 -0.03 0.05 -0.02 -0.04 1.46 1.41 1x6cA7 LYS 53 HD2 -0.03 -0.02 -0.14 -0.04 1.69 1.46 1x6cA7 LYS 53 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1x6cA7 LYS 53 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.92 1x6cA7 LYS 53 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.86 1x6cA7 ALA 54 H -0.02 -0.09 0.12 -0.55 8.40 7.87 1x6cA7 ALA 54 HA -0.01 0.25 0.88 -0.75 4.34 4.71 1x6cA7 ALA 54 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 1x6cA7 GLY 55 H -0.02 -0.11 0.01 -0.55 8.43 7.76 1x6cA7 GLY 55 HA2 -0.02 0.04 0.21 -0.51 4.01 3.73 1x6cA7 GLY 55 HA3 -0.01 0.29 0.88 -0.51 4.01 4.66 1x6cA7 PRO 56 HA -0.02 0.07 0.62 -0.51 4.44 4.61 1x6cA7 PRO 56 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 1x6cA7 PRO 56 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1x6cA7 PRO 56 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1x6cA7 PRO 56 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1x6cA7 PRO 56 HD2 -0.01 0.20 0.12 -0.04 3.68 3.94 1x6cA7 PRO 56 HD3 -0.01 0.12 0.22 -0.04 3.65 3.94 1x6cA7 GLY 57 H -0.02 0.22 0.25 -0.55 8.43 8.33 1x6cA7 GLY 57 HA2 -0.01 0.03 0.31 -0.51 4.01 3.82 1x6cA7 GLY 57 HA3 -0.01 0.15 0.68 -0.51 4.01 4.31 1x6cA7 SER 58 H -0.02 0.31 -0.10 -0.55 8.46 8.11 1x6cA7 SER 58 HA -0.02 0.28 0.94 -0.75 4.49 4.93 1x6cA7 SER 58 HB2 -0.02 0.05 0.14 -0.04 3.95 4.08 1x6cA7 SER 58 HB3 -0.02 0.09 -0.15 -0.04 3.93 3.81 1x6cA7 PRO 59 HA -0.04 0.16 0.56 -0.51 4.44 4.61 1x6cA7 PRO 59 HB2 -0.04 0.08 -0.10 -0.04 2.28 2.18 1x6cA7 PRO 59 HB3 -0.03 0.08 0.05 -0.04 2.02 2.07 1x6cA7 PRO 59 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.00 1x6cA7 PRO 59 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 1x6cA7 PRO 59 HD2 -0.02 -0.03 0.22 -0.04 3.68 3.81 1x6cA7 PRO 59 HD3 -0.02 0.22 0.23 -0.04 3.65 4.04 1x6cA7 LEU 60 H -0.07 0.20 0.17 -0.55 8.37 8.12 1x6cA7 LEU 60 HA -0.08 -0.03 0.54 -0.75 4.35 4.03 1x6cA7 LEU 60 HB2 -0.12 -0.00 0.15 -0.04 1.64 1.63 1x6cA7 LEU 60 HB3 -0.16 0.27 0.01 -0.04 1.64 1.71 1x6cA7 LEU 60 HG -0.09 -0.03 0.02 -0.04 1.64 1.50 1x6cA7 LEU 60 HD13 -0.17 0.06 0.05 -0.04 0.93 0.83 1x6cA7 LEU 60 HD23 -0.11 -0.02 -0.47 -0.04 0.89 0.24 1x6cA7 ARG 61 H -0.06 0.38 0.24 -0.55 8.46 8.46 1x6cA7 ARG 61 HA -0.04 -0.01 0.27 -0.75 4.34 3.80 1x6cA7 ARG 61 HB2 -0.04 0.19 0.13 -0.04 1.90 2.14 1x6cA7 ARG 61 HB3 -0.03 -0.05 -0.03 -0.04 1.80 1.65 1x6cA7 ARG 61 HG2 -0.02 -0.06 0.09 -0.04 1.67 1.64 1x6cA7 ARG 61 HG3 -0.02 0.02 0.03 -0.04 1.67 1.66 1x6cA7 ARG 61 HD2 -0.01 0.09 -0.01 -0.04 3.22 3.24 1x6cA7 ARG 61 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.12 1x6cA7 VAL 62 H -0.03 0.14 0.20 -0.55 8.24 8.00 1x6cA7 VAL 62 HA -0.11 0.25 0.97 -0.75 4.13 4.48 1x6cA7 VAL 62 HB -0.03 -0.08 0.02 -0.04 2.12 1.99 1x6cA7 VAL 62 HG13 -0.43 -0.04 -0.22 -0.04 0.97 0.24 1x6cA7 VAL 62 HG23 -0.09 0.03 -0.17 -0.04 0.95 0.67 1x6cA7 THR 63 H -0.15 0.58 0.20 -0.55 8.28 8.37 1x6cA7 THR 63 HA -0.03 0.13 0.98 -0.75 4.39 4.72 1x6cA7 THR 63 HB -0.03 0.15 0.11 -0.04 4.32 4.51 1x6cA7 THR 63 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.91 1x6cA7 HIS 64 H 0.11 0.21 0.09 -0.55 8.41 8.27 1x6cA7 HIS 64 HA -0.02 0.19 0.71 -0.75 4.63 4.75 1x6cA7 HIS 64 HB2 -0.02 0.03 0.12 -0.04 3.26 3.35 1x6cA7 HIS 64 HB3 -0.02 -0.06 -0.10 -0.04 3.20 2.98 1x6cA7 HIS 64 HD2 -0.03 0.10 -0.13 -0.04 6.97 6.87 1x6cA7 HIS 64 HE1 -0.05 0.05 -0.14 -0.04 7.75 7.57 1x6cA7 ILE 65 H -0.02 1.10 0.28 -0.55 8.25 9.07 1x6cA7 ILE 65 HA -0.04 0.17 0.91 -0.75 4.18 4.47 1x6cA7 ILE 65 HB -0.12 0.00 0.21 -0.04 1.89 1.94 1x6cA7 ILE 65 HG12 -0.17 -0.00 -0.09 -0.04 1.49 1.19 1x6cA7 ILE 65 HG13 -0.08 -0.02 -0.32 -0.04 1.21 0.75 1x6cA7 ILE 65 HG23 -0.23 0.04 -0.06 -0.04 0.93 0.64 1x6cA7 ILE 65 HD13 -0.09 0.05 -0.11 -0.04 0.88 0.69 1x6cA7 LYS 66 H 0.01 0.23 0.09 -0.55 8.42 8.20 1x6cA7 LYS 66 HA 0.05 -0.01 0.50 -0.75 4.32 4.11 1x6cA7 LYS 66 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 1x6cA7 LYS 66 HB3 0.04 0.02 -0.02 -0.04 1.79 1.79 1x6cA7 LYS 66 HG2 0.03 -0.02 0.02 -0.04 1.46 1.46 1x6cA7 LYS 66 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.41 1x6cA7 LYS 66 HD2 0.01 0.05 0.00 -0.04 1.69 1.71 1x6cA7 LYS 66 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1x6cA7 LYS 66 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 1x6cA7 LYS 66 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 1x6cA7 VAL 67 H 0.11 0.54 0.35 -0.55 8.24 8.69 1x6cA7 VAL 67 HA 0.11 0.29 0.93 -0.75 4.13 4.70 1x6cA7 VAL 67 HB 0.20 -0.04 0.06 -0.04 2.12 2.29 1x6cA7 VAL 67 HG13 0.16 -0.03 -0.18 -0.04 0.97 0.88 1x6cA7 VAL 67 HG23 -0.02 0.03 -0.28 -0.04 0.95 0.64 1x6cA7 MET 68 H 0.14 0.82 0.31 -0.55 8.47 9.19 1x6cA7 MET 68 HA 0.13 0.04 0.70 -0.75 4.52 4.65 1x6cA7 MET 68 HB2 0.10 0.01 0.15 -0.04 2.15 2.36 1x6cA7 MET 68 HB3 0.08 0.01 -0.03 -0.04 2.03 2.05 1x6cA7 MET 68 HG2 0.05 0.01 -0.05 -0.04 2.63 2.60 1x6cA7 MET 68 HG3 0.07 -0.08 -0.14 -0.04 2.56 2.37 1x6cA7 MET 68 HE3 0.05 0.06 -0.42 -0.04 2.10 1.75 1x6cA7 CYS 69 H 0.17 0.18 0.17 -0.55 8.50 8.47 1x6cA7 CYS 69 HA 0.11 0.42 0.97 -0.75 4.58 5.32 1x6cA7 CYS 69 HB2 0.62 -0.03 -0.02 -0.04 2.97 3.49 1x6cA7 CYS 69 HB3 0.25 0.08 0.23 -0.04 2.97 3.50 1x6cA7 GLU 70 H 0.02 0.70 0.18 -0.55 8.60 8.95 1x6cA7 GLU 70 HA 0.01 0.16 1.04 -0.75 4.29 4.74 1x6cA7 GLU 70 HB2 0.02 0.06 0.00 -0.04 2.09 2.13 1x6cA7 GLU 70 HB3 0.01 0.00 -0.00 -0.04 1.99 1.96 1x6cA7 GLU 70 HG2 0.04 0.07 -0.55 -0.04 2.34 1.85 1x6cA7 GLU 70 HG3 0.04 -0.01 -0.21 -0.04 2.34 2.11 1x6cA7 GLY 71 H -0.01 0.17 0.15 -0.55 8.43 8.19 1x6cA7 GLY 71 HA2 -0.02 0.03 0.32 -0.51 4.01 3.84 1x6cA7 GLY 71 HA3 -0.02 0.10 0.39 -0.51 4.01 3.97 1x6cA7 GLY 72 H -0.05 0.04 -0.26 -0.55 8.43 7.62 1x6cA7 GLY 72 HA2 -0.12 -0.00 0.20 -0.51 4.01 3.57 1x6cA7 GLY 72 HA3 -0.07 0.04 0.37 -0.51 4.01 3.84 1x6cA7 ARG 73 H -0.13 0.13 -0.45 -0.55 8.46 7.45 1x6cA7 ARG 73 HA -0.15 0.37 1.01 -0.75 4.34 4.82 1x6cA7 ARG 73 HB2 -0.05 0.22 0.03 -0.04 1.90 2.07 1x6cA7 ARG 73 HB3 -0.04 -0.09 -0.01 -0.04 1.80 1.63 1x6cA7 ARG 73 HG2 -0.05 -0.08 -0.05 -0.04 1.67 1.46 1x6cA7 ARG 73 HG3 -0.06 0.16 -0.42 -0.04 1.67 1.32 1x6cA7 ARG 73 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 1x6cA7 ARG 73 HD3 -0.05 -0.00 -0.05 -0.04 3.22 3.08 1x6cA7 TYR 74 H 0.14 0.55 0.30 -0.55 8.29 8.73 1x6cA7 TYR 74 HA 0.15 0.38 0.90 -0.75 4.56 5.24 1x6cA7 TYR 74 HB2 0.27 -0.08 -0.11 -0.04 3.06 3.10 1x6cA7 TYR 74 HB3 0.18 -0.02 -0.18 -0.04 2.98 2.91 1x6cA7 TYR 74 HD2 0.15 -0.02 -0.57 -0.04 7.15 6.66 1x6cA7 TYR 74 HE2 0.18 0.05 -0.07 -0.04 6.85 6.97 1x6cA7 THR 75 H 0.28 0.43 0.29 -0.55 8.28 8.72 1x6cA7 THR 75 HA 0.35 0.10 0.61 -0.75 4.39 4.69 1x6cA7 THR 75 HB 0.09 0.27 -0.02 -0.04 4.32 4.62 1x6cA7 THR 75 HG23 0.09 0.03 -0.02 -0.04 1.22 1.28 1x6cA7 VAL 76 H 0.22 0.20 0.14 -0.55 8.24 8.24 1x6cA7 VAL 76 HA 0.04 0.42 0.86 -0.75 4.13 4.69 1x6cA7 VAL 76 HB -0.12 0.04 0.14 -0.04 2.12 2.14 1x6cA7 VAL 76 HG13 -0.25 0.01 -0.10 -0.04 0.97 0.59 1x6cA7 VAL 76 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.83 1x6cA7 GLY 77 H 0.09 -0.05 -0.21 -0.55 8.43 7.72 1x6cA7 GLY 77 HA2 0.04 0.03 0.21 -0.51 4.01 3.78 1x6cA7 GLY 77 HA3 0.03 0.21 0.86 -0.51 4.01 4.61 1x6cA7 GLY 78 H 0.09 -0.05 0.14 -0.55 8.43 8.06 1x6cA7 GLY 78 HA2 0.05 0.24 0.87 -0.51 4.01 4.65 1x6cA7 GLY 78 HA3 0.09 -0.01 0.28 -0.51 4.01 3.86 1x6cA7 LEU 79 H 0.02 0.12 0.15 -0.55 8.37 8.12 1x6cA7 LEU 79 HA -0.01 0.10 0.41 -0.75 4.35 4.09 1x6cA7 LEU 79 HB2 -0.00 -0.04 0.18 -0.04 1.64 1.74 1x6cA7 LEU 79 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.58 1x6cA7 LEU 79 HG -0.00 0.00 0.03 -0.04 1.64 1.63 1x6cA7 LEU 79 HD13 -0.00 0.00 0.02 -0.04 0.93 0.90 1x6cA7 LEU 79 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1x6cA7 GLU 80 H -0.03 -0.06 -0.09 -0.55 8.60 7.88 1x6cA7 GLU 80 HA -0.20 0.05 0.38 -0.75 4.29 3.76 1x6cA7 GLU 80 HB2 -0.07 -0.08 0.03 -0.04 2.09 1.93 1x6cA7 GLU 80 HB3 -0.49 0.10 0.06 -0.04 1.99 1.62 1x6cA7 GLU 80 HG2 -0.13 0.03 0.05 -0.04 2.34 2.26 1x6cA7 GLU 80 HG3 -0.04 -0.08 0.07 -0.04 2.34 2.25 1x6cA7 THR 81 H -0.55 0.15 0.24 -0.55 8.28 7.57 1x6cA7 THR 81 HA -0.28 0.36 0.78 -0.75 4.39 4.50 1x6cA7 THR 81 HB -0.10 -0.10 0.10 -0.04 4.32 4.18 1x6cA7 THR 81 HG23 -0.05 0.07 -0.30 -0.04 1.22 0.89 1x6cA7 PHE 82 H 0.07 0.24 0.34 -0.55 8.34 8.43 1x6cA7 PHE 82 HA 0.02 0.13 0.62 -0.75 4.62 4.63 1x6cA7 PHE 82 HB2 0.22 -0.06 -0.18 -0.04 3.15 3.08 1x6cA7 PHE 82 HB3 0.10 -0.11 -0.04 -0.04 3.06 2.97 1x6cA7 PHE 82 HD2 0.04 0.04 -0.20 -0.04 7.28 7.12 1x6cA7 PHE 82 HE2 -0.27 -0.04 -0.06 -0.04 7.38 6.97 1x6cA7 PHE 82 HZ -0.91 -0.02 -0.06 -0.04 7.32 6.28 1x6cA7 ASP 83 H 0.21 0.08 0.20 -0.55 8.40 8.34 1x6cA7 ASP 83 HA 0.03 0.39 0.83 -0.75 4.63 5.12 1x6cA7 ASP 83 HB2 0.08 -0.04 0.17 -0.04 2.71 2.89 1x6cA7 ASP 83 HB3 0.09 -0.04 -0.01 -0.04 2.70 2.70 1x6cA7 SER 84 H 0.24 0.03 0.14 -0.55 8.46 8.33 1x6cA7 SER 84 HA 0.36 0.36 0.96 -0.75 4.49 5.42 1x6cA7 SER 84 HB2 0.13 -0.13 0.09 -0.04 3.95 4.00 1x6cA7 SER 84 HB3 0.12 -0.04 0.12 -0.04 3.93 4.09 1x6cA7 LEU 85 H -0.05 0.28 0.11 -0.55 8.37 8.16 1x6cA7 LEU 85 HA -0.30 0.14 0.32 -0.75 4.35 3.75 1x6cA7 LEU 85 HB2 -0.07 0.03 0.11 -0.04 1.64 1.67 1x6cA7 LEU 85 HB3 -0.13 0.01 -0.05 -0.04 1.64 1.44 1x6cA7 LEU 85 HG -0.56 0.05 -0.04 -0.04 1.64 1.05 1x6cA7 LEU 85 HD13 -0.34 0.00 -0.08 -0.04 0.93 0.47 1x6cA7 LEU 85 HD23 -1.65 -0.01 -0.14 -0.04 0.89 -0.94 1x6cA7 THR 86 H 0.20 0.10 -0.28 -0.55 8.28 7.76 1x6cA7 THR 86 HA 0.41 0.10 0.40 -0.75 4.39 4.54 1x6cA7 THR 86 HB 0.16 -0.04 0.06 -0.04 4.32 4.46 1x6cA7 THR 86 HG23 0.17 0.04 -0.16 -0.04 1.22 1.22 1x6cA7 ASP 87 H 0.09 0.08 -0.19 -0.55 8.40 7.84 1x6cA7 ASP 87 HA 0.07 0.12 0.31 -0.75 4.63 4.37 1x6cA7 ASP 87 HB2 0.16 -0.13 0.17 -0.04 2.71 2.88 1x6cA7 ASP 87 HB3 0.28 0.08 0.05 -0.04 2.70 3.07 1x6cA7 LEU 88 H -0.19 0.08 -1.03 -0.55 8.37 6.69 1x6cA7 LEU 88 HA -1.77 0.19 0.66 -0.75 4.35 2.67 1x6cA7 LEU 88 HB2 -0.45 0.00 -0.11 -0.04 1.64 1.05 1x6cA7 LEU 88 HB3 -0.34 0.07 0.11 -0.04 1.64 1.44 1x6cA7 LEU 88 HG -0.73 0.02 -0.13 -0.04 1.64 0.76 1x6cA7 LEU 88 HD13 0.27 -0.01 -0.33 -0.04 0.93 0.82 1x6cA7 LEU 88 HD23 -0.14 0.01 -0.30 -0.04 0.89 0.42 1x6cA7 VAL 89 H -0.29 0.87 0.22 -0.55 8.24 8.49 1x6cA7 VAL 89 HA -0.29 0.05 0.35 -0.75 4.13 3.48 1x6cA7 VAL 89 HB -0.47 0.01 0.12 -0.04 2.12 1.73 1x6cA7 VAL 89 HG13 -0.88 0.01 -0.21 -0.04 0.97 -0.15 1x6cA7 VAL 89 HG23 -0.73 -0.03 -0.06 -0.04 0.95 0.09 1x6cA7 GLU 90 H -0.08 0.76 -0.07 -0.55 8.60 8.67 1x6cA7 GLU 90 HA -0.05 0.09 0.38 -0.75 4.29 3.95 1x6cA7 GLU 90 HB2 0.04 0.06 -0.00 -0.04 2.09 2.15 1x6cA7 GLU 90 HB3 0.04 -0.01 0.02 -0.04 1.99 2.00 1x6cA7 GLU 90 HG2 0.11 -0.01 -0.02 -0.04 2.34 2.38 1x6cA7 GLU 90 HG3 0.16 -0.03 0.03 -0.04 2.34 2.46 1x6cA7 HIS 91 H -0.08 0.17 -0.99 -0.55 8.41 6.96 1x6cA7 HIS 91 HA -0.09 0.11 0.65 -0.75 4.63 4.54 1x6cA7 HIS 91 HB2 -0.02 0.13 0.17 -0.04 3.26 3.50 1x6cA7 HIS 91 HB3 -0.49 0.11 0.27 -0.04 3.20 3.05 1x6cA7 HIS 91 HD2 0.02 -0.01 0.07 -0.04 6.97 7.01 1x6cA7 HIS 91 HE1 -0.34 -0.03 -0.04 -0.04 7.75 7.30 1x6cA7 PHE 92 H 0.02 0.60 0.08 -0.55 8.34 8.49 1x6cA7 PHE 92 HA -0.17 0.09 0.62 -0.75 4.62 4.41 1x6cA7 PHE 92 HB2 -0.19 0.03 0.02 -0.04 3.15 2.97 1x6cA7 PHE 92 HB3 -0.12 -0.04 -0.07 -0.04 3.06 2.79 1x6cA7 PHE 92 HD2 -0.10 0.27 -0.07 -0.04 7.28 7.33 1x6cA7 PHE 92 HE2 0.14 -0.02 -0.06 -0.04 7.38 7.39 1x6cA7 PHE 92 HZ 0.25 -0.09 -0.06 -0.04 7.32 7.38 1x6cA7 LYS 93 H -0.10 0.26 -0.47 -0.55 8.42 7.55 1x6cA7 LYS 93 HA -0.15 -0.06 0.42 -0.75 4.32 3.79 1x6cA7 LYS 93 HB2 -0.12 -0.05 0.16 -0.04 1.87 1.82 1x6cA7 LYS 93 HB3 -0.07 0.01 0.02 -0.04 1.79 1.71 1x6cA7 LYS 93 HG2 -0.29 0.20 0.04 -0.04 1.46 1.37 1x6cA7 LYS 93 HG3 -0.54 -0.05 -0.06 -0.04 1.46 0.78 1x6cA7 LYS 93 HD2 -0.21 -0.14 -0.17 -0.04 1.69 1.13 1x6cA7 LYS 93 HD3 -0.07 -0.11 -0.24 -0.04 1.68 1.22 1x6cA7 LYS 93 HE2 0.08 -0.07 -0.03 -0.04 2.99 2.93 1x6cA7 LYS 93 HE3 0.01 0.14 0.01 -0.04 2.99 3.11 1x6cA7 LYS 94 H -0.10 0.03 -0.81 -0.55 8.42 6.98 1x6cA7 LYS 94 HA -0.03 0.23 0.89 -0.75 4.32 4.65 1x6cA7 LYS 94 HB2 -0.07 -0.01 -0.02 -0.04 1.87 1.72 1x6cA7 LYS 94 HB3 -0.05 0.02 -0.02 -0.04 1.79 1.70 1x6cA7 LYS 94 HG2 -0.08 0.05 -0.11 -0.04 1.46 1.28 1x6cA7 LYS 94 HG3 -0.17 0.17 0.10 -0.04 1.46 1.53 1x6cA7 LYS 94 HD2 -0.10 -0.05 0.06 -0.04 1.69 1.56 1x6cA7 LYS 94 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.56 1x6cA7 LYS 94 HE2 -0.04 0.29 0.15 -0.04 2.99 3.34 1x6cA7 LYS 94 HE3 -0.10 -0.03 0.18 -0.04 2.99 3.00 1x6cA7 THR 95 H -0.17 0.28 0.16 -0.55 8.28 8.00 1x6cA7 THR 95 HA -0.02 0.01 0.40 -0.75 4.39 4.03 1x6cA7 THR 95 HB -0.08 -0.04 0.09 -0.04 4.32 4.26 1x6cA7 THR 95 HG23 -0.36 0.07 0.13 -0.04 1.22 1.02 1x6cA7 GLY 96 H 0.04 0.09 -0.26 -0.55 8.43 7.75 1x6cA7 GLY 96 HA2 -0.01 0.01 0.39 -0.51 4.01 3.89 1x6cA7 GLY 96 HA3 -0.13 0.14 0.56 -0.51 4.01 4.07 1x6cA7 ILE 97 H -0.22 0.91 0.39 -0.55 8.25 8.78 1x6cA7 ILE 97 HA -0.04 0.17 0.92 -0.75 4.18 4.48 1x6cA7 ILE 97 HB -0.13 -0.05 -0.06 -0.04 1.89 1.61 1x6cA7 ILE 97 HG12 -0.44 -0.00 -0.10 -0.04 1.49 0.91 1x6cA7 ILE 97 HG13 -0.07 0.08 -0.63 -0.04 1.21 0.55 1x6cA7 ILE 97 HG23 -0.17 0.01 -0.19 -0.04 0.93 0.54 1x6cA7 ILE 97 HD13 -0.21 -0.01 -0.19 -0.04 0.88 0.43 1x6cA7 GLU 98 H -0.24 0.18 0.12 -0.55 8.60 8.11 1x6cA7 GLU 98 HA -0.89 0.13 1.00 -0.75 4.29 3.78 1x6cA7 GLU 98 HB2 -1.16 0.01 -0.02 -0.04 2.09 0.88 1x6cA7 GLU 98 HB3 -0.35 -0.04 0.13 -0.04 1.99 1.69 1x6cA7 GLU 98 HG2 -0.34 0.31 -0.25 -0.04 2.34 2.02 1x6cA7 GLU 98 HG3 -0.81 -0.01 -0.14 -0.04 2.34 1.34 1x6cA7 GLU 99 H -0.25 0.79 0.30 -0.55 8.60 8.90 1x6cA7 GLU 99 HA -0.10 0.11 0.47 -0.75 4.29 4.02 1x6cA7 GLU 99 HB2 -0.04 0.14 0.12 -0.04 2.09 2.26 1x6cA7 GLU 99 HB3 -0.03 -0.27 0.20 -0.04 1.99 1.84 1x6cA7 GLU 99 HG2 -0.05 0.00 -0.11 -0.04 2.34 2.15 1x6cA7 GLU 99 HG3 -0.02 0.09 -0.18 -0.04 2.34 2.18 1x6cA7 ALA 100 H -0.04 0.12 0.19 -0.55 8.40 8.13 1x6cA7 ALA 100 HA -0.04 0.25 0.72 -0.75 4.34 4.52 1x6cA7 ALA 100 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1x6cA7 SER 101 H -0.02 -0.00 0.02 -0.55 8.46 7.92 1x6cA7 SER 101 HA 0.00 0.19 0.50 -0.75 4.49 4.43 1x6cA7 SER 101 HB2 0.01 -0.07 0.10 -0.04 3.95 3.94 1x6cA7 SER 101 HB3 0.02 0.06 0.07 -0.04 3.93 4.05 1x6cA7 GLY 102 H -0.02 0.10 -0.82 -0.55 8.43 7.14 1x6cA7 GLY 102 HA2 0.01 0.08 0.15 -0.51 4.01 3.74 1x6cA7 GLY 102 HA3 0.04 0.17 0.58 -0.51 4.01 4.28 1x6cA7 ALA 103 H 0.02 -0.12 -0.36 -0.55 8.40 7.40 1x6cA7 ALA 103 HA 0.16 0.20 0.66 -0.75 4.34 4.61 1x6cA7 ALA 103 HB3 0.11 0.01 -0.01 -0.04 1.41 1.47 1x6cA7 PHE 104 H 0.29 0.16 0.19 -0.55 8.34 8.43 1x6cA7 PHE 104 HA -0.12 0.15 1.05 -0.75 4.62 4.95 1x6cA7 PHE 104 HB2 -0.04 -0.05 0.11 -0.04 3.15 3.13 1x6cA7 PHE 104 HB3 -0.54 0.08 -0.05 -0.04 3.06 2.51 1x6cA7 PHE 104 HD2 -0.14 0.06 -0.12 -0.04 7.28 7.03 1x6cA7 PHE 104 HE2 -0.02 0.04 -0.09 -0.04 7.38 7.27 1x6cA7 PHE 104 HZ -0.00 -0.03 -0.06 -0.04 7.32 7.19 1x6cA7 VAL 105 H -0.31 1.01 0.46 -0.55 8.24 8.85 1x6cA7 VAL 105 HA -0.11 0.14 0.91 -0.75 4.13 4.32 1x6cA7 VAL 105 HB -0.03 -0.03 -0.04 -0.04 2.12 1.98 1x6cA7 VAL 105 HG13 0.37 -0.03 -0.16 -0.04 0.97 1.11 1x6cA7 VAL 105 HG23 0.20 -0.04 -0.36 -0.04 0.95 0.71 1x6cA7 TYR 106 H -0.34 0.23 0.17 -0.55 8.29 7.80 1x6cA7 TYR 106 HA -0.12 0.16 0.85 -0.75 4.56 4.70 1x6cA7 TYR 106 HB2 -0.75 -0.02 -0.03 -0.04 3.06 2.22 1x6cA7 TYR 106 HB3 -0.28 0.15 -0.07 -0.04 2.98 2.74 1x6cA7 TYR 106 HD2 -0.92 0.08 -0.14 -0.04 7.15 6.12 1x6cA7 TYR 106 HE2 -0.22 0.05 -0.12 -0.04 6.85 6.52 1x6cA7 LEU 107 H 0.01 0.29 0.01 -0.55 8.37 8.14 1x6cA7 LEU 107 HA 0.22 0.13 0.69 -0.75 4.35 4.63 1x6cA7 LEU 107 HB2 -0.35 0.05 0.09 -0.04 1.64 1.38 1x6cA7 LEU 107 HB3 -0.45 -0.05 -0.11 -0.04 1.64 0.99 1x6cA7 LEU 107 HG -0.03 -0.01 -0.33 -0.04 1.64 1.22 1x6cA7 LEU 107 HD13 -0.09 -0.00 -0.25 -0.04 0.93 0.54 1x6cA7 LEU 107 HD23 -0.69 -0.03 -0.18 -0.04 0.89 -0.05 1x6cA7 ARG 108 H 0.31 0.50 0.23 -0.55 8.46 8.95 1x6cA7 ARG 108 HA 0.10 0.07 0.55 -0.75 4.34 4.31 1x6cA7 ARG 108 HB2 0.32 0.27 0.30 -0.04 1.90 2.74 1x6cA7 ARG 108 HB3 0.18 -0.06 0.03 -0.04 1.80 1.91 1x6cA7 ARG 108 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1x6cA7 ARG 108 HG3 0.19 -0.02 0.03 -0.04 1.67 1.82 1x6cA7 ARG 108 HD2 0.32 -0.04 0.00 -0.04 3.22 3.46 1x6cA7 ARG 108 HD3 0.25 0.06 0.03 -0.04 3.22 3.52 1x6cA7 GLN 109 H 0.31 0.51 0.28 -0.55 8.47 9.02 1x6cA7 GLN 109 HA 0.31 0.13 0.70 -0.75 4.36 4.74 1x6cA7 GLN 109 HB2 0.15 -0.01 0.10 -0.04 2.15 2.35 1x6cA7 GLN 109 HB3 0.15 -0.00 -0.20 -0.04 2.02 1.93 1x6cA7 GLN 109 HG2 0.20 -0.04 0.01 -0.04 2.40 2.52 1x6cA7 GLN 109 HG3 0.14 0.09 -0.10 -0.04 2.39 2.48 1x6cA7 GLN 109 HE21 0.20 0.09 -0.12 -0.04 6.97 7.10 1x6cA7 GLN 109 HE22 0.14 0.00 -0.06 -0.04 7.69 7.73 1x6cA7 PRO 110 HA -0.61 0.24 0.63 -0.51 4.44 4.19 1x6cA7 PRO 110 HB2 0.06 0.12 0.07 -0.04 2.28 2.49 1x6cA7 PRO 110 HB3 -0.73 -0.12 0.06 -0.04 2.02 1.19 1x6cA7 PRO 110 HG2 0.45 0.06 -0.03 -0.04 2.03 2.48 1x6cA7 PRO 110 HG3 0.60 -0.06 0.01 -0.04 2.03 2.54 1x6cA7 PRO 110 HD2 0.26 0.13 0.17 -0.04 3.68 4.20 1x6cA7 PRO 110 HD3 0.45 0.16 0.15 -0.04 3.65 4.38 1x6cA7 TYR 111 H 0.06 0.19 0.36 -0.55 8.29 8.35 1x6cA7 TYR 111 HA 0.18 0.19 0.89 -0.75 4.56 5.06 1x6cA7 TYR 111 HB2 0.05 0.06 -0.09 -0.04 3.06 3.04 1x6cA7 TYR 111 HB3 0.24 -0.09 0.07 -0.04 2.98 3.15 1x6cA7 TYR 111 HD2 -0.11 -0.02 -0.09 -0.04 7.15 6.89 1x6cA7 TYR 111 HE2 -0.07 -0.05 -0.10 -0.04 6.85 6.59 1x6cA7 TYR 112 H -0.24 0.23 0.17 -0.55 8.29 7.90 1x6cA7 TYR 112 HA -0.21 0.18 0.94 -0.75 4.56 4.72 1x6cA7 TYR 112 HB2 -0.15 -0.01 0.04 -0.04 3.06 2.90 1x6cA7 TYR 112 HB3 -0.14 0.08 -0.05 -0.04 2.98 2.83 1x6cA7 TYR 112 HD2 -0.06 -0.07 -0.42 -0.04 7.15 6.56 1x6cA7 TYR 112 HE2 -0.03 -0.06 -0.10 -0.04 6.85 6.62 1x6cA7 SER 113 H -0.10 0.19 0.16 -0.55 8.46 8.17 1x6cA7 SER 113 HA -0.13 0.22 0.94 -0.75 4.49 4.76 1x6cA7 SER 113 HB2 0.03 -0.04 0.03 -0.04 3.95 3.93 1x6cA7 SER 113 HB3 0.12 -0.02 -0.06 -0.04 3.93 3.93 1x6cA7 GLY 114 H -0.00 0.13 -0.00 -0.55 8.43 8.01 1x6cA7 GLY 114 HA2 0.01 0.22 0.77 -0.51 4.01 4.50 1x6cA7 GLY 114 HA3 0.00 0.02 0.29 -0.51 4.01 3.81 1x6cA7 PRO 115 HA 0.01 0.01 0.57 -0.51 4.44 4.52 1x6cA7 PRO 115 HB2 0.01 0.12 -0.10 -0.04 2.28 2.26 1x6cA7 PRO 115 HB3 0.01 -0.02 0.05 -0.04 2.02 2.03 1x6cA7 PRO 115 HG2 0.01 0.06 0.02 -0.04 2.03 2.07 1x6cA7 PRO 115 HG3 0.01 0.01 -0.00 -0.04 2.03 2.01 1x6cA7 PRO 115 HD2 0.01 0.16 0.11 -0.04 3.68 3.91 1x6cA7 PRO 115 HD3 0.01 0.07 -0.22 -0.04 3.65 3.46 1x6cA7 SER 116 H 0.01 0.02 0.19 -0.55 8.46 8.14 1x6cA7 SER 116 HA 0.01 0.23 0.88 -0.75 4.49 4.86 1x6cA7 SER 116 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 1x6cA7 SER 116 HB3 0.01 -0.11 0.17 -0.04 3.93 3.96 1x6cA7 SER 117 H 0.01 0.02 0.17 -0.55 8.46 8.11 1x6cA7 SER 117 HA 0.01 0.18 0.72 -0.75 4.49 4.65 1x6cA7 SER 117 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 1x6cA7 SER 117 HB3 0.01 0.10 -0.04 -0.04 3.93 3.96 1x6cA7 GLY 118 H 0.01 0.14 0.05 -0.55 8.43 8.08 1x6cA7 GLY 118 HA2 0.01 0.25 0.67 -0.51 4.01 4.42 1x6cA7 GLY 118 HA3 0.01 0.08 0.14 -0.51 4.01 3.73