============================================================================= 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 2.347 4.900 -8.048 -99.200 -91.000 TRP6 8 1.020 3.783 6.175 -6.697 -99.200 -91.000 TYR 9 0.840 1.740 11.566 -2.912 -99.200 -91.000 HIS 10 0.900 -5.223 7.108 -4.882 -99.200 -91.000 HIS 12 0.900 -2.296 14.445 4.221 -99.200 -91.000 TRP 29 1.040 -2.729 -10.147 -7.176 -99.200 -91.000 TRP6 29 1.020 -2.110 -10.727 -4.987 -99.200 -91.000 PHE 31 1.000 1.183 0.638 -6.753 -99.200 -91.000 PHE 43 1.000 5.122 9.736 2.551 -99.200 -91.000 HIS 64 0.900 -4.384 -0.459 5.187 -99.200 -91.000 TYR 74 0.840 10.105 7.946 1.110 -99.200 -91.000 PHE 82 1.000 13.024 0.947 -2.053 -99.200 -91.000 HIS 91 0.900 12.769 -3.198 -4.067 -99.200 -91.000 PHE 92 1.000 9.388 -3.319 -1.392 -99.200 -91.000 PHE 104 1.000 6.529 -14.116 -1.001 -99.200 -91.000 TYR 106 0.840 3.303 -11.713 -6.109 -99.200 -91.000 TYR 111 0.840 -8.466 3.209 -5.469 -99.200 -91.000 TYR 112 0.840 -5.226 3.982 -12.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6cA4 GLY 1 HA2 -0.04 -0.07 0.13 -0.51 4.01 3.52 1x6cA4 GLY 1 HA3 -0.05 -0.06 0.15 -0.51 4.01 3.54 1x6cA4 SER 2 H -0.05 -0.02 0.01 -0.55 8.46 7.85 1x6cA4 SER 2 HA -0.00 0.20 0.61 -0.75 4.49 4.55 1x6cA4 SER 2 HB2 -0.01 0.13 -0.16 -0.04 3.95 3.87 1x6cA4 SER 2 HB3 -0.02 -0.19 -0.01 -0.04 3.93 3.68 1x6cA4 SER 3 H -0.04 0.01 0.09 -0.55 8.46 7.97 1x6cA4 SER 3 HA -0.05 -0.08 0.39 -0.75 4.49 3.99 1x6cA4 SER 3 HB2 -0.15 -0.09 -0.19 -0.04 3.95 3.47 1x6cA4 SER 3 HB3 0.01 0.25 0.23 -0.04 3.93 4.38 1x6cA4 GLY 4 H -0.02 -0.02 0.07 -0.55 8.43 7.92 1x6cA4 GLY 4 HA2 0.04 0.27 0.82 -0.51 4.01 4.63 1x6cA4 GLY 4 HA3 0.01 -0.06 0.29 -0.51 4.01 3.74 1x6cA4 SER 5 H -0.02 0.00 0.13 -0.55 8.46 8.02 1x6cA4 SER 5 HA -0.01 0.01 0.37 -0.75 4.49 4.11 1x6cA4 SER 5 HB2 -0.06 -0.03 0.12 -0.04 3.95 3.94 1x6cA4 SER 5 HB3 -0.04 -0.03 0.15 -0.04 3.93 3.97 1x6cA4 SER 6 H -0.06 0.00 0.16 -0.55 8.46 8.02 1x6cA4 SER 6 HA -0.08 0.11 0.32 -0.75 4.49 4.09 1x6cA4 SER 6 HB2 -1.49 -0.12 0.07 -0.04 3.95 2.37 1x6cA4 SER 6 HB3 0.01 0.02 0.15 -0.04 3.93 4.06 1x6cA4 GLY 7 H -0.59 0.09 0.04 -0.55 8.43 7.42 1x6cA4 GLY 7 HA2 -0.34 0.11 0.51 -0.51 4.01 3.78 1x6cA4 GLY 7 HA3 -0.13 0.12 0.31 -0.51 4.01 3.81 1x6cA4 TRP 8 H -1.10 -0.11 0.09 -0.55 7.97 6.30 1x6cA4 TRP 8 HA -0.28 0.47 0.97 -0.75 4.62 5.02 1x6cA4 TRP 8 HB2 -0.24 -0.24 0.05 -0.04 3.23 2.76 1x6cA4 TRP 8 HB3 -0.61 0.13 0.07 -0.04 3.23 2.78 1x6cA4 TRP 8 HD1 0.19 0.18 -0.09 -0.04 7.22 7.46 1x6cA4 TRP 8 HE1 0.20 0.11 -0.00 -0.04 10.20 10.47 1x6cA4 TRP 8 HE3 0.14 0.04 -0.00 -0.04 7.59 7.73 1x6cA4 TRP 8 HZ2 0.05 -0.00 0.00 -0.04 7.44 7.45 1x6cA4 TRP 8 HZ3 0.13 0.01 -0.04 -0.04 7.13 7.19 1x6cA4 TRP 8 HH2 -0.03 -0.17 -0.17 -0.04 7.19 6.78 1x6cA4 TYR 9 H -0.17 -0.11 0.10 -0.55 8.29 7.57 1x6cA4 TYR 9 HA 0.30 0.12 0.48 -0.75 4.56 4.70 1x6cA4 TYR 9 HB2 -0.12 -0.10 0.13 -0.04 3.06 2.93 1x6cA4 TYR 9 HB3 -0.21 0.08 0.13 -0.04 2.98 2.94 1x6cA4 TYR 9 HD2 0.15 0.00 -0.11 -0.04 7.15 7.15 1x6cA4 TYR 9 HE2 0.21 0.03 -0.07 -0.04 6.85 6.98 1x6cA4 HIS 10 H 0.07 0.56 0.49 -0.55 8.41 8.99 1x6cA4 HIS 10 HA 0.01 0.18 0.56 -0.75 4.63 4.61 1x6cA4 HIS 10 HB2 -0.00 -0.09 0.04 -0.04 3.26 3.18 1x6cA4 HIS 10 HB3 0.02 -0.05 -0.00 -0.04 3.20 3.12 1x6cA4 HIS 10 HD2 0.11 -0.15 0.07 -0.04 6.97 6.95 1x6cA4 HIS 10 HE1 -0.32 -0.19 -0.75 -0.04 7.75 6.45 1x6cA4 GLY 11 H -0.53 0.08 -0.02 -0.55 8.43 7.42 1x6cA4 GLY 11 HA2 -0.57 0.01 0.25 -0.51 4.01 3.19 1x6cA4 GLY 11 HA3 -0.08 0.22 0.81 -0.51 4.01 4.46 1x6cA4 HIS 12 H 0.06 0.29 0.07 -0.55 8.41 8.29 1x6cA4 HIS 12 HA -0.04 0.17 0.92 -0.75 4.63 4.93 1x6cA4 HIS 12 HB2 0.01 0.00 0.16 -0.04 3.26 3.39 1x6cA4 HIS 12 HB3 -0.01 0.01 0.09 -0.04 3.20 3.25 1x6cA4 HIS 12 HD2 0.02 0.00 -0.00 -0.04 6.97 6.94 1x6cA4 HIS 12 HE1 -0.05 0.08 -0.07 -0.04 7.75 7.67 1x6cA4 MET 13 H 0.06 0.23 0.05 -0.55 8.47 8.26 1x6cA4 MET 13 HA 0.04 0.23 0.94 -0.75 4.52 4.98 1x6cA4 MET 13 HB2 0.03 0.07 -0.20 -0.04 2.15 2.01 1x6cA4 MET 13 HB3 0.03 -0.05 -0.08 -0.04 2.03 1.89 1x6cA4 MET 13 HG2 0.00 0.04 -0.36 -0.04 2.63 2.27 1x6cA4 MET 13 HG3 -0.01 0.01 -0.03 -0.04 2.56 2.49 1x6cA4 MET 13 HE3 -0.23 0.03 -0.10 -0.04 2.10 1.75 1x6cA4 SER 14 H 0.01 0.20 0.10 -0.55 8.46 8.22 1x6cA4 SER 14 HA 0.01 0.12 0.56 -0.75 4.49 4.42 1x6cA4 SER 14 HB2 -0.00 0.10 0.14 -0.04 3.95 4.15 1x6cA4 SER 14 HB3 -0.01 -0.20 -0.02 -0.04 3.93 3.66 1x6cA4 GLY 15 H 0.00 0.17 0.18 -0.55 8.43 8.23 1x6cA4 GLY 15 HA2 0.08 0.10 0.28 -0.51 4.01 3.96 1x6cA4 GLY 15 HA3 -0.03 0.07 0.33 -0.51 4.01 3.86 1x6cA4 GLY 16 H -0.03 0.11 -0.08 -0.55 8.43 7.88 1x6cA4 GLY 16 HA2 -0.02 0.09 0.30 -0.51 4.01 3.88 1x6cA4 GLY 16 HA3 -0.02 0.08 0.24 -0.51 4.01 3.79 1x6cA4 GLN 17 H -0.00 0.00 -0.65 -0.55 8.47 7.28 1x6cA4 GLN 17 HA -0.01 0.07 0.38 -0.75 4.36 4.04 1x6cA4 GLN 17 HB2 -0.00 -0.14 0.13 -0.04 2.15 2.10 1x6cA4 GLN 17 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1x6cA4 GLN 17 HG2 0.00 0.04 -0.02 -0.04 2.40 2.37 1x6cA4 GLN 17 HG3 -0.00 0.01 0.02 -0.04 2.39 2.37 1x6cA4 GLN 17 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 1x6cA4 GLN 17 HE22 0.01 0.05 0.02 -0.04 7.69 7.73 1x6cA4 ALA 18 H -0.00 0.59 0.00 -0.55 8.40 8.44 1x6cA4 ALA 18 HA -0.13 -0.00 0.28 -0.75 4.34 3.73 1x6cA4 ALA 18 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.33 1x6cA4 GLU 19 H 0.05 0.37 -0.46 -0.55 8.60 8.01 1x6cA4 GLU 19 HA -0.07 -0.00 0.26 -0.75 4.29 3.73 1x6cA4 GLU 19 HB2 0.05 0.12 0.09 -0.04 2.09 2.31 1x6cA4 GLU 19 HB3 0.01 0.03 -0.05 -0.04 1.99 1.94 1x6cA4 GLU 19 HG2 0.11 -0.06 -0.04 -0.04 2.34 2.31 1x6cA4 GLU 19 HG3 0.27 -0.05 -0.05 -0.04 2.34 2.47 1x6cA4 THR 20 H -0.03 0.41 -0.03 -0.55 8.28 8.08 1x6cA4 THR 20 HA -0.04 0.04 0.48 -0.75 4.39 4.11 1x6cA4 THR 20 HB -0.02 0.06 0.21 -0.04 4.32 4.53 1x6cA4 THR 20 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.09 1x6cA4 LEU 21 H -0.08 0.74 -0.08 -0.55 8.37 8.40 1x6cA4 LEU 21 HA 0.01 0.03 0.38 -0.75 4.35 4.01 1x6cA4 LEU 21 HB2 -0.19 -0.01 0.06 -0.04 1.64 1.46 1x6cA4 LEU 21 HB3 -0.02 -0.00 -0.07 -0.04 1.64 1.52 1x6cA4 LEU 21 HG 0.04 -0.00 -0.06 -0.04 1.64 1.57 1x6cA4 LEU 21 HD13 -0.02 -0.01 -0.40 -0.04 0.93 0.46 1x6cA4 LEU 21 HD23 0.14 0.00 -0.07 -0.04 0.89 0.92 1x6cA4 LEU 22 H -0.35 1.06 0.06 -0.55 8.37 8.59 1x6cA4 LEU 22 HA -0.61 -0.01 0.35 -0.75 4.35 3.32 1x6cA4 LEU 22 HB2 -0.25 0.08 0.04 -0.04 1.64 1.48 1x6cA4 LEU 22 HB3 -0.23 0.01 -0.04 -0.04 1.64 1.33 1x6cA4 LEU 22 HG -0.59 -0.09 -0.04 -0.04 1.64 0.88 1x6cA4 LEU 22 HD13 -0.23 0.03 -0.27 -0.04 0.93 0.42 1x6cA4 LEU 22 HD23 -0.31 0.00 -0.09 -0.04 0.89 0.45 1x6cA4 GLN 23 H -0.13 0.50 -0.32 -0.55 8.47 7.97 1x6cA4 GLN 23 HA -0.08 0.02 0.43 -0.75 4.36 3.97 1x6cA4 GLN 23 HB2 -0.06 0.03 0.22 -0.04 2.15 2.30 1x6cA4 GLN 23 HB3 -0.05 -0.09 -0.01 -0.04 2.02 1.84 1x6cA4 GLN 23 HG2 -0.07 -0.04 0.02 -0.04 2.40 2.26 1x6cA4 GLN 23 HG3 -0.08 0.13 0.06 -0.04 2.39 2.46 1x6cA4 GLN 23 HE21 -0.05 0.21 -0.29 -0.04 6.97 6.80 1x6cA4 GLN 23 HE22 -0.03 -0.09 -0.15 -0.04 7.69 7.38 1x6cA4 ALA 24 H -0.05 0.75 -0.10 -0.55 8.40 8.45 1x6cA4 ALA 24 HA -0.00 -0.05 0.35 -0.75 4.34 3.88 1x6cA4 ALA 24 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 1x6cA4 LYS 25 H -0.00 0.33 -0.46 -0.55 8.42 7.72 1x6cA4 LYS 25 HA 0.07 0.05 0.61 -0.75 4.32 4.29 1x6cA4 LYS 25 HB2 0.24 0.03 0.12 -0.04 1.87 2.22 1x6cA4 LYS 25 HB3 0.06 0.04 0.11 -0.04 1.79 1.96 1x6cA4 LYS 25 HG2 0.12 -0.02 0.03 -0.04 1.46 1.55 1x6cA4 LYS 25 HG3 0.10 0.02 0.11 -0.04 1.46 1.65 1x6cA4 LYS 25 HD2 0.28 0.03 0.01 -0.04 1.69 1.97 1x6cA4 LYS 25 HD3 0.34 -0.09 0.04 -0.04 1.68 1.93 1x6cA4 LYS 25 HE2 0.08 -0.14 0.04 -0.04 2.99 2.92 1x6cA4 LYS 25 HE3 0.11 0.04 0.02 -0.04 2.99 3.12 1x6cA4 GLY 26 H -0.05 0.65 0.09 -0.55 8.43 8.59 1x6cA4 GLY 26 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 1x6cA4 GLY 26 HA3 -0.03 0.10 0.62 -0.51 4.01 4.20 1x6cA4 GLU 27 H 0.01 0.08 -0.68 -0.55 8.60 7.46 1x6cA4 GLU 27 HA -0.00 0.05 0.30 -0.75 4.29 3.87 1x6cA4 GLU 27 HB2 0.04 -0.08 0.02 -0.04 2.09 2.03 1x6cA4 GLU 27 HB3 0.05 0.07 -0.09 -0.04 1.99 1.98 1x6cA4 GLU 27 HG2 0.05 0.01 0.01 -0.04 2.34 2.37 1x6cA4 GLU 27 HG3 0.04 0.06 -0.01 -0.04 2.34 2.39 1x6cA4 PRO 28 HA -0.31 0.11 0.42 -0.51 4.44 4.16 1x6cA4 PRO 28 HB2 -0.75 -0.05 -0.05 -0.04 2.28 1.39 1x6cA4 PRO 28 HB3 -0.42 0.05 0.04 -0.04 2.02 1.65 1x6cA4 PRO 28 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.01 1x6cA4 PRO 28 HG3 -0.11 0.02 0.08 -0.04 2.03 1.98 1x6cA4 PRO 28 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 1x6cA4 PRO 28 HD3 -0.05 0.15 0.10 -0.04 3.65 3.81 1x6cA4 TRP 29 H -0.32 0.60 0.22 -0.55 7.97 7.92 1x6cA4 TRP 29 HA 0.06 0.08 0.49 -0.75 4.62 4.49 1x6cA4 TRP 29 HB2 0.07 0.22 0.38 -0.04 3.23 3.86 1x6cA4 TRP 29 HB3 0.11 0.01 0.26 -0.04 3.23 3.56 1x6cA4 TRP 29 HD1 0.04 0.07 -0.10 -0.04 7.22 7.19 1x6cA4 TRP 29 HE1 0.05 0.01 -0.01 -0.04 10.20 10.21 1x6cA4 TRP 29 HE3 0.08 0.22 0.19 -0.04 7.59 8.03 1x6cA4 TRP 29 HZ2 0.12 0.05 0.04 -0.04 7.44 7.61 1x6cA4 TRP 29 HZ3 0.02 -0.02 0.15 -0.04 7.13 7.25 1x6cA4 TRP 29 HH2 0.10 0.14 0.14 -0.04 7.19 7.53 1x6cA4 THR 30 H 0.08 0.18 0.20 -0.55 8.28 8.19 1x6cA4 THR 30 HA 0.19 0.46 1.08 -0.75 4.39 5.37 1x6cA4 THR 30 HB -0.03 -0.08 0.15 -0.04 4.32 4.32 1x6cA4 THR 30 HG23 0.05 0.01 -0.17 -0.04 1.22 1.07 1x6cA4 PHE 31 H 0.38 0.30 0.10 -0.55 8.34 8.56 1x6cA4 PHE 31 HA -0.03 0.39 1.00 -0.75 4.62 5.23 1x6cA4 PHE 31 HB2 -0.08 -0.05 -0.11 -0.04 3.15 2.87 1x6cA4 PHE 31 HB3 -0.01 0.01 -0.15 -0.04 3.06 2.87 1x6cA4 PHE 31 HD2 -0.12 0.03 -0.29 -0.04 7.28 6.86 1x6cA4 PHE 31 HE2 -0.67 0.01 -0.19 -0.04 7.38 6.49 1x6cA4 PHE 31 HZ -0.32 -0.03 -0.11 -0.04 7.32 6.82 1x6cA4 LEU 32 H 0.07 0.25 0.10 -0.55 8.37 8.25 1x6cA4 LEU 32 HA -0.17 -0.03 0.54 -0.75 4.35 3.94 1x6cA4 LEU 32 HB2 0.49 0.19 0.17 -0.04 1.64 2.45 1x6cA4 LEU 32 HB3 0.13 0.12 -0.22 -0.04 1.64 1.63 1x6cA4 LEU 32 HG -0.03 0.02 0.02 -0.04 1.64 1.61 1x6cA4 LEU 32 HD13 0.12 -0.01 -0.40 -0.04 0.93 0.60 1x6cA4 LEU 32 HD23 -0.21 -0.00 -0.10 -0.04 0.89 0.53 1x6cA4 VAL 33 H 0.31 0.13 -0.06 -0.55 8.24 8.07 1x6cA4 VAL 33 HA 0.14 0.30 0.94 -0.75 4.13 4.75 1x6cA4 VAL 33 HB 0.69 -0.11 0.04 -0.04 2.12 2.70 1x6cA4 VAL 33 HG13 0.24 0.01 -0.06 -0.04 0.97 1.12 1x6cA4 VAL 33 HG23 -0.22 0.00 -0.10 -0.04 0.95 0.59 1x6cA4 ARG 34 H 0.14 0.51 0.37 -0.55 8.46 8.92 1x6cA4 ARG 34 HA -0.08 0.07 0.88 -0.75 4.34 4.45 1x6cA4 ARG 34 HB2 0.03 0.04 -0.01 -0.04 1.90 1.92 1x6cA4 ARG 34 HB3 0.06 0.04 -0.12 -0.04 1.80 1.73 1x6cA4 ARG 34 HG2 0.08 0.09 -0.14 -0.04 1.67 1.65 1x6cA4 ARG 34 HG3 0.08 -0.09 0.04 -0.04 1.67 1.66 1x6cA4 ARG 34 HD2 0.04 0.01 -0.30 -0.04 3.22 2.92 1x6cA4 ARG 34 HD3 0.03 0.02 -0.18 -0.04 3.22 3.04 1x6cA4 GLU 35 H -0.13 1.11 0.49 -0.55 8.60 9.52 1x6cA4 GLU 35 HA -0.27 0.06 0.73 -0.75 4.29 4.06 1x6cA4 GLU 35 HB2 -0.44 -0.03 0.11 -0.04 2.09 1.69 1x6cA4 GLU 35 HB3 -0.34 0.09 0.03 -0.04 1.99 1.73 1x6cA4 GLU 35 HG2 -0.34 0.05 0.02 -0.04 2.34 2.04 1x6cA4 GLU 35 HG3 -0.06 -0.11 0.02 -0.04 2.34 2.15 1x6cA4 SER 36 H -0.19 0.43 0.35 -0.55 8.46 8.51 1x6cA4 SER 36 HA 0.01 -0.06 0.38 -0.75 4.49 4.07 1x6cA4 SER 36 HB2 -0.05 0.13 -0.21 -0.04 3.95 3.77 1x6cA4 SER 36 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.84 1x6cA4 LEU 37 H 0.01 -0.02 0.22 -0.55 8.37 8.04 1x6cA4 LEU 37 HA -0.01 0.25 0.65 -0.75 4.35 4.49 1x6cA4 LEU 37 HB2 -0.00 -0.09 0.15 -0.04 1.64 1.65 1x6cA4 LEU 37 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.56 1x6cA4 LEU 37 HG -0.11 0.05 -0.01 -0.04 1.64 1.52 1x6cA4 LEU 37 HD13 -0.07 0.06 -0.18 -0.04 0.93 0.69 1x6cA4 LEU 37 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.70 1x6cA4 SER 38 H -0.01 -0.05 0.09 -0.55 8.46 7.94 1x6cA4 SER 38 HA -0.02 0.17 0.47 -0.75 4.49 4.36 1x6cA4 SER 38 HB2 -0.01 -0.09 0.09 -0.04 3.95 3.90 1x6cA4 SER 38 HB3 -0.01 0.07 0.01 -0.04 3.93 3.96 1x6cA4 GLN 39 H -0.01 -0.07 -0.55 -0.55 8.47 7.30 1x6cA4 GLN 39 HA 0.00 0.34 0.90 -0.75 4.36 4.84 1x6cA4 GLN 39 HB2 0.01 -0.13 0.00 -0.04 2.15 1.99 1x6cA4 GLN 39 HB3 0.01 -0.02 -0.06 -0.04 2.02 1.91 1x6cA4 GLN 39 HG2 0.00 -0.03 -0.38 -0.04 2.40 1.95 1x6cA4 GLN 39 HG3 0.02 -0.02 -0.09 -0.04 2.39 2.26 1x6cA4 GLN 39 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 1x6cA4 GLN 39 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1x6cA4 PRO 40 HA 0.00 0.15 0.56 -0.51 4.44 4.64 1x6cA4 PRO 40 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 1x6cA4 PRO 40 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 1x6cA4 PRO 40 HG2 0.01 0.01 0.12 -0.04 2.03 2.12 1x6cA4 PRO 40 HG3 0.00 0.06 0.04 -0.04 2.03 2.10 1x6cA4 PRO 40 HD2 0.01 0.07 0.14 -0.04 3.68 3.86 1x6cA4 PRO 40 HD3 -0.00 0.28 -0.13 -0.04 3.65 3.76 1x6cA4 GLY 41 H -0.11 0.30 0.25 -0.55 8.43 8.32 1x6cA4 GLY 41 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 1x6cA4 GLY 41 HA3 0.03 0.19 0.84 -0.51 4.01 4.56 1x6cA4 ASP 42 H -0.04 0.19 -0.19 -0.55 8.40 7.81 1x6cA4 ASP 42 HA 0.28 0.18 0.73 -0.75 4.63 5.07 1x6cA4 ASP 42 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 1x6cA4 ASP 42 HB3 0.08 -0.02 0.07 -0.04 2.70 2.79 1x6cA4 PHE 43 H 0.37 0.40 0.36 -0.55 8.34 8.92 1x6cA4 PHE 43 HA 0.07 0.03 1.07 -0.75 4.62 5.03 1x6cA4 PHE 43 HB2 0.06 -0.01 0.06 -0.04 3.15 3.21 1x6cA4 PHE 43 HB3 0.06 0.02 0.08 -0.04 3.06 3.18 1x6cA4 PHE 43 HD2 0.19 -0.04 -0.11 -0.04 7.28 7.27 1x6cA4 PHE 43 HE2 0.32 0.08 0.01 -0.04 7.38 7.75 1x6cA4 PHE 43 HZ 0.22 -0.01 -0.02 -0.04 7.32 7.46 1x6cA4 VAL 44 H 0.16 0.69 0.38 -0.55 8.24 8.93 1x6cA4 VAL 44 HA 0.10 0.16 0.91 -0.75 4.13 4.54 1x6cA4 VAL 44 HB 0.10 0.03 0.00 -0.04 2.12 2.21 1x6cA4 VAL 44 HG13 0.17 -0.01 -0.21 -0.04 0.97 0.89 1x6cA4 VAL 44 HG23 0.06 -0.04 -0.25 -0.04 0.95 0.68 1x6cA4 LEU 45 H 0.04 0.30 -0.12 -0.55 8.37 8.05 1x6cA4 LEU 45 HA 0.04 0.32 1.07 -0.75 4.35 5.02 1x6cA4 LEU 45 HB2 -0.04 -0.06 -0.09 -0.04 1.64 1.41 1x6cA4 LEU 45 HB3 -0.06 0.18 0.23 -0.04 1.64 1.95 1x6cA4 LEU 45 HG -0.03 -0.00 -0.21 -0.04 1.64 1.35 1x6cA4 LEU 45 HD13 0.13 -0.00 -0.19 -0.04 0.93 0.83 1x6cA4 LEU 45 HD23 -0.21 -0.00 -0.12 -0.04 0.89 0.51 1x6cA4 SER 46 H -0.02 0.38 0.11 -0.55 8.46 8.37 1x6cA4 SER 46 HA -0.28 0.28 0.76 -0.75 4.49 4.50 1x6cA4 SER 46 HB2 -0.19 0.04 0.04 -0.04 3.95 3.81 1x6cA4 SER 46 HB3 -0.49 0.02 -0.17 -0.04 3.93 3.25 1x6cA4 VAL 47 H -0.12 0.73 0.36 -0.55 8.24 8.67 1x6cA4 VAL 47 HA 0.04 0.40 1.00 -0.75 4.13 4.82 1x6cA4 VAL 47 HB 0.02 -0.02 0.02 -0.04 2.12 2.10 1x6cA4 VAL 47 HG13 0.19 -0.02 -0.41 -0.04 0.97 0.70 1x6cA4 VAL 47 HG23 0.06 -0.03 -0.35 -0.04 0.95 0.59 1x6cA4 LEU 48 H -0.01 0.89 0.32 -0.55 8.37 9.02 1x6cA4 LEU 48 HA -0.12 0.10 0.69 -0.75 4.35 4.26 1x6cA4 LEU 48 HB2 -0.13 -0.00 0.15 -0.04 1.64 1.62 1x6cA4 LEU 48 HB3 -0.09 -0.06 0.27 -0.04 1.64 1.72 1x6cA4 LEU 48 HG -0.17 0.12 -0.07 -0.04 1.64 1.47 1x6cA4 LEU 48 HD13 -0.13 0.03 -0.10 -0.04 0.93 0.68 1x6cA4 LEU 48 HD23 -0.11 0.10 -0.29 -0.04 0.89 0.55 1x6cA4 SER 49 H -0.16 0.46 0.26 -0.55 8.46 8.48 1x6cA4 SER 49 HA -0.59 0.11 0.75 -0.75 4.49 4.00 1x6cA4 SER 49 HB2 -0.05 -0.00 0.07 -0.04 3.95 3.92 1x6cA4 SER 49 HB3 -0.08 0.05 -0.00 -0.04 3.93 3.86 1x6cA4 ASP 50 H -1.23 0.16 0.14 -0.55 8.40 6.92 1x6cA4 ASP 50 HA -0.49 0.25 0.73 -0.75 4.63 4.37 1x6cA4 ASP 50 HB2 -0.30 0.05 0.18 -0.04 2.71 2.60 1x6cA4 ASP 50 HB3 -1.29 -0.01 0.10 -0.04 2.70 1.46 1x6cA4 GLN 51 H -0.23 0.06 -0.59 -0.55 8.47 7.16 1x6cA4 GLN 51 HA -0.06 0.28 1.00 -0.75 4.36 4.83 1x6cA4 GLN 51 HB2 -0.05 -0.10 0.08 -0.04 2.15 2.04 1x6cA4 GLN 51 HB3 -0.02 0.11 0.00 -0.04 2.02 2.08 1x6cA4 GLN 51 HG2 0.02 0.11 -0.19 -0.04 2.40 2.30 1x6cA4 GLN 51 HG3 0.05 -0.08 -0.08 -0.04 2.39 2.24 1x6cA4 GLN 51 HE21 0.07 0.02 -0.02 -0.04 6.97 7.00 1x6cA4 GLN 51 HE22 0.05 0.00 -0.01 -0.04 7.69 7.70 1x6cA4 PRO 52 HA -0.06 0.14 0.42 -0.51 4.44 4.43 1x6cA4 PRO 52 HB2 -0.03 -0.32 0.05 -0.04 2.28 1.94 1x6cA4 PRO 52 HB3 -0.05 0.21 0.03 -0.04 2.02 2.17 1x6cA4 PRO 52 HG2 -0.02 0.00 -0.04 -0.04 2.03 1.92 1x6cA4 PRO 52 HG3 -0.04 0.08 -0.01 -0.04 2.03 2.03 1x6cA4 PRO 52 HD2 -0.03 0.08 0.17 -0.04 3.68 3.86 1x6cA4 PRO 52 HD3 -0.06 0.38 0.13 -0.04 3.65 4.06 1x6cA4 LYS 53 H -0.03 0.18 0.10 -0.55 8.42 8.11 1x6cA4 LYS 53 HA -0.02 0.17 0.72 -0.75 4.32 4.44 1x6cA4 LYS 53 HB2 -0.02 -0.04 0.15 -0.04 1.87 1.92 1x6cA4 LYS 53 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 1x6cA4 LYS 53 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 1x6cA4 LYS 53 HG3 -0.03 0.04 0.01 -0.04 1.46 1.44 1x6cA4 LYS 53 HD2 -0.02 -0.06 -0.07 -0.04 1.69 1.50 1x6cA4 LYS 53 HD3 -0.03 0.08 0.04 -0.04 1.68 1.73 1x6cA4 LYS 53 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1x6cA4 LYS 53 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1x6cA4 ALA 54 H -0.02 -0.09 0.09 -0.55 8.40 7.83 1x6cA4 ALA 54 HA -0.01 0.25 0.88 -0.75 4.34 4.71 1x6cA4 ALA 54 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 1x6cA4 GLY 55 H -0.02 -0.11 0.00 -0.55 8.43 7.76 1x6cA4 GLY 55 HA2 -0.02 0.05 0.20 -0.51 4.01 3.73 1x6cA4 GLY 55 HA3 -0.01 0.29 0.86 -0.51 4.01 4.63 1x6cA4 PRO 56 HA -0.02 0.07 0.62 -0.51 4.44 4.61 1x6cA4 PRO 56 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 1x6cA4 PRO 56 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1x6cA4 PRO 56 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1x6cA4 PRO 56 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1x6cA4 PRO 56 HD2 -0.01 0.18 0.11 -0.04 3.68 3.92 1x6cA4 PRO 56 HD3 -0.01 0.12 0.21 -0.04 3.65 3.94 1x6cA4 GLY 57 H -0.02 0.22 0.25 -0.55 8.43 8.33 1x6cA4 GLY 57 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1x6cA4 GLY 57 HA3 -0.01 0.16 0.71 -0.51 4.01 4.36 1x6cA4 SER 58 H -0.02 0.31 -0.05 -0.55 8.46 8.15 1x6cA4 SER 58 HA -0.02 0.28 0.96 -0.75 4.49 4.96 1x6cA4 SER 58 HB2 -0.02 0.07 0.13 -0.04 3.95 4.08 1x6cA4 SER 58 HB3 -0.02 0.07 -0.15 -0.04 3.93 3.80 1x6cA4 PRO 59 HA -0.04 0.16 0.56 -0.51 4.44 4.60 1x6cA4 PRO 59 HB2 -0.04 0.07 -0.09 -0.04 2.28 2.18 1x6cA4 PRO 59 HB3 -0.03 0.08 0.05 -0.04 2.02 2.07 1x6cA4 PRO 59 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.01 1x6cA4 PRO 59 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 1x6cA4 PRO 59 HD2 -0.02 -0.02 0.23 -0.04 3.68 3.82 1x6cA4 PRO 59 HD3 -0.02 0.22 0.23 -0.04 3.65 4.04 1x6cA4 LEU 60 H -0.07 0.19 0.17 -0.55 8.37 8.12 1x6cA4 LEU 60 HA -0.08 -0.01 0.51 -0.75 4.35 4.01 1x6cA4 LEU 60 HB2 -0.13 -0.00 0.15 -0.04 1.64 1.62 1x6cA4 LEU 60 HB3 -0.17 0.22 -0.01 -0.04 1.64 1.64 1x6cA4 LEU 60 HG -0.09 -0.03 0.04 -0.04 1.64 1.52 1x6cA4 LEU 60 HD13 -0.17 0.08 0.06 -0.04 0.93 0.85 1x6cA4 LEU 60 HD23 -0.11 -0.02 -0.47 -0.04 0.89 0.25 1x6cA4 ARG 61 H -0.07 0.41 0.25 -0.55 8.46 8.50 1x6cA4 ARG 61 HA -0.04 -0.01 0.28 -0.75 4.34 3.82 1x6cA4 ARG 61 HB2 -0.05 0.17 0.13 -0.04 1.90 2.12 1x6cA4 ARG 61 HB3 -0.03 -0.03 -0.05 -0.04 1.80 1.64 1x6cA4 ARG 61 HG2 -0.01 -0.06 0.09 -0.04 1.67 1.65 1x6cA4 ARG 61 HG3 -0.02 0.03 0.04 -0.04 1.67 1.67 1x6cA4 ARG 61 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.23 1x6cA4 ARG 61 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.12 1x6cA4 VAL 62 H -0.02 0.13 0.20 -0.55 8.24 8.00 1x6cA4 VAL 62 HA -0.11 0.25 0.97 -0.75 4.13 4.49 1x6cA4 VAL 62 HB 0.01 -0.08 0.02 -0.04 2.12 2.04 1x6cA4 VAL 62 HG13 -0.38 -0.02 -0.27 -0.04 0.97 0.26 1x6cA4 VAL 62 HG23 -0.09 0.03 -0.16 -0.04 0.95 0.69 1x6cA4 THR 63 H -0.14 0.53 0.16 -0.55 8.28 8.29 1x6cA4 THR 63 HA 0.01 0.13 0.96 -0.75 4.39 4.74 1x6cA4 THR 63 HB -0.02 0.17 0.13 -0.04 4.32 4.56 1x6cA4 THR 63 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.92 1x6cA4 HIS 64 H 0.17 0.21 0.06 -0.55 8.41 8.30 1x6cA4 HIS 64 HA -0.02 0.16 0.60 -0.75 4.63 4.62 1x6cA4 HIS 64 HB2 -0.02 0.03 0.13 -0.04 3.26 3.36 1x6cA4 HIS 64 HB3 -0.01 -0.06 -0.09 -0.04 3.20 2.99 1x6cA4 HIS 64 HD2 -0.03 0.11 -0.16 -0.04 6.97 6.85 1x6cA4 HIS 64 HE1 -0.04 0.15 -0.13 -0.04 7.75 7.68 1x6cA4 ILE 65 H -0.02 1.16 0.29 -0.55 8.25 9.13 1x6cA4 ILE 65 HA -0.03 0.16 0.86 -0.75 4.18 4.42 1x6cA4 ILE 65 HB -0.11 0.02 0.21 -0.04 1.89 1.98 1x6cA4 ILE 65 HG12 -0.15 0.01 -0.07 -0.04 1.49 1.24 1x6cA4 ILE 65 HG13 -0.07 -0.03 -0.28 -0.04 1.21 0.78 1x6cA4 ILE 65 HG23 -0.20 0.03 -0.08 -0.04 0.93 0.64 1x6cA4 ILE 65 HD13 -0.09 0.06 -0.08 -0.04 0.88 0.73 1x6cA4 LYS 66 H 0.02 0.24 0.15 -0.55 8.42 8.27 1x6cA4 LYS 66 HA 0.07 0.04 0.59 -0.75 4.32 4.26 1x6cA4 LYS 66 HB2 0.03 0.04 0.16 -0.04 1.87 2.06 1x6cA4 LYS 66 HB3 0.06 0.02 -0.03 -0.04 1.79 1.79 1x6cA4 LYS 66 HG2 0.06 0.01 0.01 -0.04 1.46 1.50 1x6cA4 LYS 66 HG3 0.05 -0.08 -0.02 -0.04 1.46 1.36 1x6cA4 LYS 66 HD2 0.02 0.05 0.02 -0.04 1.69 1.74 1x6cA4 LYS 66 HD3 0.03 0.03 -0.01 -0.04 1.68 1.68 1x6cA4 LYS 66 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1x6cA4 LYS 66 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 1x6cA4 VAL 67 H 0.13 0.72 0.34 -0.55 8.24 8.89 1x6cA4 VAL 67 HA 0.09 0.25 0.90 -0.75 4.13 4.61 1x6cA4 VAL 67 HB 0.16 -0.08 0.06 -0.04 2.12 2.22 1x6cA4 VAL 67 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.81 1x6cA4 VAL 67 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.64 1x6cA4 MET 68 H 0.13 0.84 0.32 -0.55 8.47 9.21 1x6cA4 MET 68 HA 0.14 0.00 0.57 -0.75 4.52 4.48 1x6cA4 MET 68 HB2 0.09 0.07 0.18 -0.04 2.15 2.45 1x6cA4 MET 68 HB3 0.07 -0.00 -0.04 -0.04 2.03 2.01 1x6cA4 MET 68 HG2 0.06 -0.01 -0.03 -0.04 2.63 2.61 1x6cA4 MET 68 HG3 0.07 -0.04 -0.10 -0.04 2.56 2.45 1x6cA4 MET 68 HE3 0.04 -0.01 -0.31 -0.04 2.10 1.78 1x6cA4 CYS 69 H 0.16 0.15 0.17 -0.55 8.50 8.43 1x6cA4 CYS 69 HA -0.07 0.42 0.99 -0.75 4.58 5.17 1x6cA4 CYS 69 HB2 0.29 -0.02 -0.02 -0.04 2.97 3.17 1x6cA4 CYS 69 HB3 0.22 0.03 0.18 -0.04 2.97 3.36 1x6cA4 GLU 70 H -0.03 0.74 0.21 -0.55 8.60 8.97 1x6cA4 GLU 70 HA -0.01 0.18 1.03 -0.75 4.29 4.73 1x6cA4 GLU 70 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.07 1x6cA4 GLU 70 HB3 0.02 -0.01 -0.13 -0.04 1.99 1.83 1x6cA4 GLU 70 HG2 0.02 0.00 -0.09 -0.04 2.34 2.22 1x6cA4 GLU 70 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 1x6cA4 GLY 71 H -0.02 0.18 0.15 -0.55 8.43 8.20 1x6cA4 GLY 71 HA2 -0.02 0.04 0.33 -0.51 4.01 3.85 1x6cA4 GLY 71 HA3 -0.03 0.09 0.37 -0.51 4.01 3.93 1x6cA4 GLY 72 H -0.07 0.03 -0.47 -0.55 8.43 7.38 1x6cA4 GLY 72 HA2 -0.13 -0.01 0.18 -0.51 4.01 3.55 1x6cA4 GLY 72 HA3 -0.06 0.05 0.40 -0.51 4.01 3.89 1x6cA4 ARG 73 H -0.13 0.47 -0.32 -0.55 8.46 7.93 1x6cA4 ARG 73 HA -0.10 0.37 1.12 -0.75 4.34 4.98 1x6cA4 ARG 73 HB2 -0.05 0.17 0.06 -0.04 1.90 2.04 1x6cA4 ARG 73 HB3 -0.04 -0.07 -0.01 -0.04 1.80 1.64 1x6cA4 ARG 73 HG2 -0.04 -0.07 -0.03 -0.04 1.67 1.49 1x6cA4 ARG 73 HG3 -0.05 0.10 -0.33 -0.04 1.67 1.35 1x6cA4 ARG 73 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.11 1x6cA4 ARG 73 HD3 -0.05 -0.01 -0.05 -0.04 3.22 3.07 1x6cA4 TYR 74 H 0.16 0.44 0.30 -0.55 8.29 8.64 1x6cA4 TYR 74 HA 0.09 0.43 0.95 -0.75 4.56 5.28 1x6cA4 TYR 74 HB2 0.21 -0.10 -0.12 -0.04 3.06 3.02 1x6cA4 TYR 74 HB3 0.12 -0.03 -0.20 -0.04 2.98 2.82 1x6cA4 TYR 74 HD2 0.03 -0.01 -0.53 -0.04 7.15 6.60 1x6cA4 TYR 74 HE2 -0.12 0.09 -0.06 -0.04 6.85 6.71 1x6cA4 THR 75 H 0.25 0.51 0.29 -0.55 8.28 8.77 1x6cA4 THR 75 HA 0.32 0.10 0.61 -0.75 4.39 4.67 1x6cA4 THR 75 HB 0.06 0.28 -0.02 -0.04 4.32 4.60 1x6cA4 THR 75 HG23 0.07 0.04 -0.04 -0.04 1.22 1.25 1x6cA4 VAL 76 H 0.21 0.20 0.14 -0.55 8.24 8.24 1x6cA4 VAL 76 HA 0.02 0.39 0.85 -0.75 4.13 4.64 1x6cA4 VAL 76 HB -0.16 0.06 0.13 -0.04 2.12 2.10 1x6cA4 VAL 76 HG13 -0.27 0.00 -0.10 -0.04 0.97 0.57 1x6cA4 VAL 76 HG23 -0.07 -0.01 -0.09 -0.04 0.95 0.74 1x6cA4 GLY 77 H 0.08 -0.05 -0.26 -0.55 8.43 7.65 1x6cA4 GLY 77 HA2 0.04 0.03 0.22 -0.51 4.01 3.79 1x6cA4 GLY 77 HA3 0.03 0.22 0.87 -0.51 4.01 4.61 1x6cA4 GLY 78 H 0.08 -0.09 0.11 -0.55 8.43 7.99 1x6cA4 GLY 78 HA2 0.04 0.24 0.87 -0.51 4.01 4.65 1x6cA4 GLY 78 HA3 0.08 -0.01 0.29 -0.51 4.01 3.86 1x6cA4 LEU 79 H 0.02 0.11 0.15 -0.55 8.37 8.10 1x6cA4 LEU 79 HA -0.02 0.11 0.44 -0.75 4.35 4.13 1x6cA4 LEU 79 HB2 -0.01 -0.05 0.17 -0.04 1.64 1.71 1x6cA4 LEU 79 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.59 1x6cA4 LEU 79 HG -0.01 0.01 0.03 -0.04 1.64 1.63 1x6cA4 LEU 79 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1x6cA4 LEU 79 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1x6cA4 GLU 80 H -0.05 -0.04 -0.02 -0.55 8.60 7.95 1x6cA4 GLU 80 HA -0.21 0.04 0.36 -0.75 4.29 3.72 1x6cA4 GLU 80 HB2 -0.15 -0.07 0.03 -0.04 2.09 1.86 1x6cA4 GLU 80 HB3 -0.56 0.10 0.05 -0.04 1.99 1.55 1x6cA4 GLU 80 HG2 -0.14 0.06 0.06 -0.04 2.34 2.27 1x6cA4 GLU 80 HG3 -0.10 -0.03 0.06 -0.04 2.34 2.23 1x6cA4 THR 81 H -0.53 0.14 0.23 -0.55 8.28 7.57 1x6cA4 THR 81 HA -0.32 0.39 0.84 -0.75 4.39 4.54 1x6cA4 THR 81 HB -0.11 -0.09 0.12 -0.04 4.32 4.20 1x6cA4 THR 81 HG23 -0.07 0.09 -0.17 -0.04 1.22 1.03 1x6cA4 PHE 82 H 0.06 0.22 0.35 -0.55 8.34 8.41 1x6cA4 PHE 82 HA 0.01 0.14 0.63 -0.75 4.62 4.65 1x6cA4 PHE 82 HB2 0.15 -0.06 -0.20 -0.04 3.15 3.00 1x6cA4 PHE 82 HB3 0.05 -0.12 -0.07 -0.04 3.06 2.88 1x6cA4 PHE 82 HD2 0.01 0.04 -0.23 -0.04 7.28 7.07 1x6cA4 PHE 82 HE2 -0.23 -0.04 -0.07 -0.04 7.38 7.01 1x6cA4 PHE 82 HZ -1.34 -0.02 -0.07 -0.04 7.32 5.84 1x6cA4 ASP 83 H 0.22 0.05 0.19 -0.55 8.40 8.31 1x6cA4 ASP 83 HA 0.09 0.39 0.93 -0.75 4.63 5.30 1x6cA4 ASP 83 HB2 0.10 -0.07 0.18 -0.04 2.71 2.88 1x6cA4 ASP 83 HB3 0.09 -0.00 -0.01 -0.04 2.70 2.73 1x6cA4 SER 84 H 0.19 0.03 0.18 -0.55 8.46 8.31 1x6cA4 SER 84 HA 0.20 0.36 1.00 -0.75 4.49 5.29 1x6cA4 SER 84 HB2 0.09 -0.15 0.12 -0.04 3.95 3.97 1x6cA4 SER 84 HB3 0.08 -0.00 0.12 -0.04 3.93 4.09 1x6cA4 LEU 85 H -0.15 0.30 0.11 -0.55 8.37 8.08 1x6cA4 LEU 85 HA -0.40 0.13 0.28 -0.75 4.35 3.60 1x6cA4 LEU 85 HB2 -0.07 0.03 0.11 -0.04 1.64 1.67 1x6cA4 LEU 85 HB3 -0.09 0.01 -0.04 -0.04 1.64 1.48 1x6cA4 LEU 85 HG -0.46 0.04 -0.03 -0.04 1.64 1.15 1x6cA4 LEU 85 HD13 -0.36 0.00 -0.07 -0.04 0.93 0.46 1x6cA4 LEU 85 HD23 -1.74 -0.00 -0.10 -0.04 0.89 -1.00 1x6cA4 THR 86 H 0.17 0.08 -0.42 -0.55 8.28 7.56 1x6cA4 THR 86 HA 0.35 0.10 0.45 -0.75 4.39 4.54 1x6cA4 THR 86 HB 0.15 -0.03 0.08 -0.04 4.32 4.48 1x6cA4 THR 86 HG23 0.20 0.04 -0.09 -0.04 1.22 1.33 1x6cA4 ASP 87 H 0.06 0.11 -0.07 -0.55 8.40 7.95 1x6cA4 ASP 87 HA 0.05 0.13 0.34 -0.75 4.63 4.39 1x6cA4 ASP 87 HB2 0.12 -0.15 0.21 -0.04 2.71 2.85 1x6cA4 ASP 87 HB3 0.24 0.06 0.03 -0.04 2.70 2.99 1x6cA4 LEU 88 H -0.23 0.10 -0.88 -0.55 8.37 6.81 1x6cA4 LEU 88 HA -2.03 0.18 0.60 -0.75 4.35 2.34 1x6cA4 LEU 88 HB2 -0.63 -0.02 -0.16 -0.04 1.64 0.79 1x6cA4 LEU 88 HB3 -0.42 0.02 0.07 -0.04 1.64 1.28 1x6cA4 LEU 88 HG -0.54 0.01 -0.14 -0.04 1.64 0.92 1x6cA4 LEU 88 HD13 0.05 0.01 -0.30 -0.04 0.93 0.65 1x6cA4 LEU 88 HD23 -0.21 0.01 -0.32 -0.04 0.89 0.33 1x6cA4 VAL 89 H -0.35 0.88 0.21 -0.55 8.24 8.42 1x6cA4 VAL 89 HA -0.34 0.05 0.42 -0.75 4.13 3.50 1x6cA4 VAL 89 HB -0.62 0.01 0.16 -0.04 2.12 1.62 1x6cA4 VAL 89 HG13 -0.98 0.00 -0.16 -0.04 0.97 -0.21 1x6cA4 VAL 89 HG23 -0.71 -0.02 -0.06 -0.04 0.95 0.12 1x6cA4 GLU 90 H -0.13 0.85 -0.03 -0.55 8.60 8.74 1x6cA4 GLU 90 HA -0.08 0.11 0.41 -0.75 4.29 3.98 1x6cA4 GLU 90 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 1x6cA4 GLU 90 HB3 0.02 0.00 0.06 -0.04 1.99 2.02 1x6cA4 GLU 90 HG2 0.08 -0.00 -0.02 -0.04 2.34 2.36 1x6cA4 GLU 90 HG3 0.14 -0.10 -0.00 -0.04 2.34 2.33 1x6cA4 HIS 91 H -0.12 0.14 -1.12 -0.55 8.41 6.77 1x6cA4 HIS 91 HA -0.11 0.15 0.75 -0.75 4.63 4.67 1x6cA4 HIS 91 HB2 0.01 0.11 0.13 -0.04 3.26 3.47 1x6cA4 HIS 91 HB3 -0.51 0.15 0.22 -0.04 3.20 3.02 1x6cA4 HIS 91 HD2 0.01 0.00 0.05 -0.04 6.97 6.99 1x6cA4 HIS 91 HE1 -0.53 -0.02 -0.05 -0.04 7.75 7.11 1x6cA4 PHE 92 H 0.02 0.49 0.09 -0.55 8.34 8.39 1x6cA4 PHE 92 HA -0.18 0.10 0.54 -0.75 4.62 4.32 1x6cA4 PHE 92 HB2 -0.20 0.03 0.02 -0.04 3.15 2.97 1x6cA4 PHE 92 HB3 -0.13 -0.02 -0.08 -0.04 3.06 2.80 1x6cA4 PHE 92 HD2 -0.09 0.32 -0.01 -0.04 7.28 7.46 1x6cA4 PHE 92 HE2 0.12 -0.03 -0.05 -0.04 7.38 7.38 1x6cA4 PHE 92 HZ 0.21 -0.10 -0.04 -0.04 7.32 7.35 1x6cA4 LYS 93 H -0.13 0.20 -0.57 -0.55 8.42 7.36 1x6cA4 LYS 93 HA -0.19 -0.02 0.41 -0.75 4.32 3.76 1x6cA4 LYS 93 HB2 -0.15 -0.06 0.12 -0.04 1.87 1.74 1x6cA4 LYS 93 HB3 -0.10 0.02 0.00 -0.04 1.79 1.68 1x6cA4 LYS 93 HG2 -0.32 0.15 0.04 -0.04 1.46 1.29 1x6cA4 LYS 93 HG3 -0.59 -0.05 -0.01 -0.04 1.46 0.77 1x6cA4 LYS 93 HD2 -0.20 -0.11 -0.14 -0.04 1.69 1.19 1x6cA4 LYS 93 HD3 -0.15 -0.14 -0.38 -0.04 1.68 0.98 1x6cA4 LYS 93 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1x6cA4 LYS 93 HE3 0.00 0.15 -0.00 -0.04 2.99 3.09 1x6cA4 LYS 94 H -0.12 0.06 -0.77 -0.55 8.42 7.04 1x6cA4 LYS 94 HA -0.05 0.24 0.90 -0.75 4.32 4.66 1x6cA4 LYS 94 HB2 -0.08 -0.01 -0.01 -0.04 1.87 1.72 1x6cA4 LYS 94 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 1x6cA4 LYS 94 HG2 -0.09 -0.01 -0.20 -0.04 1.46 1.12 1x6cA4 LYS 94 HG3 -0.17 0.21 0.09 -0.04 1.46 1.55 1x6cA4 LYS 94 HD2 -0.11 -0.05 0.07 -0.04 1.69 1.56 1x6cA4 LYS 94 HD3 -0.06 -0.04 0.01 -0.04 1.68 1.55 1x6cA4 LYS 94 HE2 -0.05 0.09 0.09 -0.04 2.99 3.08 1x6cA4 LYS 94 HE3 -0.07 0.01 0.18 -0.04 2.99 3.08 1x6cA4 THR 95 H -0.19 0.29 0.17 -0.55 8.28 8.00 1x6cA4 THR 95 HA -0.04 0.02 0.38 -0.75 4.39 4.00 1x6cA4 THR 95 HB -0.10 -0.04 0.09 -0.04 4.32 4.24 1x6cA4 THR 95 HG23 -0.38 0.04 0.11 -0.04 1.22 0.95 1x6cA4 GLY 96 H 0.02 0.07 -0.45 -0.55 8.43 7.51 1x6cA4 GLY 96 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1x6cA4 GLY 96 HA3 -0.08 0.12 0.50 -0.51 4.01 4.04 1x6cA4 ILE 97 H -0.24 1.00 0.40 -0.55 8.25 8.86 1x6cA4 ILE 97 HA -0.02 0.16 0.92 -0.75 4.18 4.49 1x6cA4 ILE 97 HB -0.14 -0.05 -0.06 -0.04 1.89 1.60 1x6cA4 ILE 97 HG12 -0.49 -0.01 -0.07 -0.04 1.49 0.87 1x6cA4 ILE 97 HG13 -0.08 0.09 -0.59 -0.04 1.21 0.59 1x6cA4 ILE 97 HG23 -0.17 -0.03 -0.14 -0.04 0.93 0.54 1x6cA4 ILE 97 HD13 -0.24 -0.02 -0.19 -0.04 0.88 0.39 1x6cA4 GLU 98 H -0.20 0.17 0.15 -0.55 8.60 8.17 1x6cA4 GLU 98 HA -0.81 0.17 1.08 -0.75 4.29 3.97 1x6cA4 GLU 98 HB2 -0.91 0.02 -0.02 -0.04 2.09 1.13 1x6cA4 GLU 98 HB3 -0.31 -0.05 0.10 -0.04 1.99 1.69 1x6cA4 GLU 98 HG2 -0.42 0.27 -0.10 -0.04 2.34 2.05 1x6cA4 GLU 98 HG3 -0.90 -0.03 -0.08 -0.04 2.34 1.29 1x6cA4 GLU 99 H -0.29 1.02 0.37 -0.55 8.60 9.15 1x6cA4 GLU 99 HA -0.10 0.17 0.70 -0.75 4.29 4.30 1x6cA4 GLU 99 HB2 -0.06 0.23 0.01 -0.04 2.09 2.23 1x6cA4 GLU 99 HB3 -0.04 -0.32 0.09 -0.04 1.99 1.69 1x6cA4 GLU 99 HG2 -0.05 0.03 -0.05 -0.04 2.34 2.23 1x6cA4 GLU 99 HG3 -0.02 0.05 -0.20 -0.04 2.34 2.12 1x6cA4 ALA 100 H -0.04 0.16 0.17 -0.55 8.40 8.14 1x6cA4 ALA 100 HA -0.05 0.21 0.65 -0.75 4.34 4.40 1x6cA4 ALA 100 HB3 -0.02 0.03 0.11 -0.04 1.41 1.48 1x6cA4 SER 101 H -0.03 0.01 -0.18 -0.55 8.46 7.72 1x6cA4 SER 101 HA -0.00 0.24 0.68 -0.75 4.49 4.66 1x6cA4 SER 101 HB2 0.01 0.08 0.16 -0.04 3.95 4.16 1x6cA4 SER 101 HB3 0.00 0.01 0.05 -0.04 3.93 3.96 1x6cA4 GLY 102 H -0.02 0.22 -0.84 -0.55 8.43 7.24 1x6cA4 GLY 102 HA2 -0.00 0.06 0.20 -0.51 4.01 3.77 1x6cA4 GLY 102 HA3 0.03 0.05 0.29 -0.51 4.01 3.88 1x6cA4 ALA 103 H -0.01 -0.17 -0.72 -0.55 8.40 6.95 1x6cA4 ALA 103 HA 0.15 0.24 0.86 -0.75 4.34 4.84 1x6cA4 ALA 103 HB3 0.09 0.02 -0.04 -0.04 1.41 1.43 1x6cA4 PHE 104 H 0.27 0.20 0.18 -0.55 8.34 8.44 1x6cA4 PHE 104 HA -0.13 0.16 1.13 -0.75 4.62 5.03 1x6cA4 PHE 104 HB2 -0.03 -0.04 0.10 -0.04 3.15 3.13 1x6cA4 PHE 104 HB3 -0.52 0.08 -0.06 -0.04 3.06 2.53 1x6cA4 PHE 104 HD2 -0.13 0.05 -0.16 -0.04 7.28 7.00 1x6cA4 PHE 104 HE2 -0.02 0.03 -0.11 -0.04 7.38 7.24 1x6cA4 PHE 104 HZ -0.00 -0.03 -0.06 -0.04 7.32 7.18 1x6cA4 VAL 105 H -0.30 1.16 0.45 -0.55 8.24 8.99 1x6cA4 VAL 105 HA -0.13 0.16 0.94 -0.75 4.13 4.34 1x6cA4 VAL 105 HB -0.04 -0.03 -0.07 -0.04 2.12 1.94 1x6cA4 VAL 105 HG13 0.36 -0.02 -0.16 -0.04 0.97 1.11 1x6cA4 VAL 105 HG23 0.21 0.00 -0.29 -0.04 0.95 0.83 1x6cA4 TYR 106 H -0.30 0.24 0.17 -0.55 8.29 7.85 1x6cA4 TYR 106 HA -0.13 0.14 0.83 -0.75 4.56 4.65 1x6cA4 TYR 106 HB2 -0.76 -0.02 -0.03 -0.04 3.06 2.22 1x6cA4 TYR 106 HB3 -0.29 0.14 -0.06 -0.04 2.98 2.72 1x6cA4 TYR 106 HD2 -0.93 0.06 -0.12 -0.04 7.15 6.12 1x6cA4 TYR 106 HE2 -0.23 0.05 -0.13 -0.04 6.85 6.50 1x6cA4 LEU 107 H -0.01 0.28 0.01 -0.55 8.37 8.11 1x6cA4 LEU 107 HA 0.18 0.13 0.69 -0.75 4.35 4.60 1x6cA4 LEU 107 HB2 -0.38 0.06 0.09 -0.04 1.64 1.37 1x6cA4 LEU 107 HB3 -0.52 -0.05 -0.11 -0.04 1.64 0.92 1x6cA4 LEU 107 HG -0.07 -0.01 -0.34 -0.04 1.64 1.19 1x6cA4 LEU 107 HD13 -0.12 -0.00 -0.26 -0.04 0.93 0.51 1x6cA4 LEU 107 HD23 -0.86 -0.03 -0.17 -0.04 0.89 -0.21 1x6cA4 ARG 108 H 0.28 0.51 0.21 -0.55 8.46 8.91 1x6cA4 ARG 108 HA 0.08 0.06 0.55 -0.75 4.34 4.28 1x6cA4 ARG 108 HB2 0.29 0.25 0.31 -0.04 1.90 2.72 1x6cA4 ARG 108 HB3 0.16 -0.04 0.03 -0.04 1.80 1.91 1x6cA4 ARG 108 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.60 1x6cA4 ARG 108 HG3 0.17 -0.03 0.02 -0.04 1.67 1.79 1x6cA4 ARG 108 HD2 0.37 -0.02 0.00 -0.04 3.22 3.54 1x6cA4 ARG 108 HD3 0.20 0.03 0.02 -0.04 3.22 3.43 1x6cA4 GLN 109 H 0.23 0.48 0.26 -0.55 8.47 8.89 1x6cA4 GLN 109 HA 0.21 0.20 0.85 -0.75 4.36 4.87 1x6cA4 GLN 109 HB2 0.08 0.04 0.07 -0.04 2.15 2.29 1x6cA4 GLN 109 HB3 0.13 -0.00 -0.13 -0.04 2.02 1.97 1x6cA4 GLN 109 HG2 0.10 -0.05 0.04 -0.04 2.40 2.45 1x6cA4 GLN 109 HG3 0.03 0.02 -0.08 -0.04 2.39 2.31 1x6cA4 GLN 109 HE21 0.18 0.08 -0.08 -0.04 6.97 7.11 1x6cA4 GLN 109 HE22 0.15 0.03 -0.04 -0.04 7.69 7.79 1x6cA4 PRO 110 HA -0.60 0.21 0.61 -0.51 4.44 4.15 1x6cA4 PRO 110 HB2 -0.13 0.12 -0.08 -0.04 2.28 2.15 1x6cA4 PRO 110 HB3 -0.68 -0.12 0.00 -0.04 2.02 1.18 1x6cA4 PRO 110 HG2 0.18 0.09 -0.09 -0.04 2.03 2.17 1x6cA4 PRO 110 HG3 0.49 -0.04 -0.04 -0.04 2.03 2.40 1x6cA4 PRO 110 HD2 0.09 0.14 0.16 -0.04 3.68 4.03 1x6cA4 PRO 110 HD3 0.33 0.20 0.14 -0.04 3.65 4.28 1x6cA4 TYR 111 H -0.12 0.26 0.34 -0.55 8.29 8.22 1x6cA4 TYR 111 HA -0.24 0.12 0.80 -0.75 4.56 4.48 1x6cA4 TYR 111 HB2 -0.07 0.08 -0.07 -0.04 3.06 2.97 1x6cA4 TYR 111 HB3 0.25 -0.06 0.14 -0.04 2.98 3.27 1x6cA4 TYR 111 HD2 -0.32 0.03 -0.08 -0.04 7.15 6.74 1x6cA4 TYR 111 HE2 -0.13 0.01 -0.09 -0.04 6.85 6.60 1x6cA4 TYR 112 H -0.37 0.13 0.15 -0.55 8.29 7.65 1x6cA4 TYR 112 HA -0.14 0.25 0.70 -0.75 4.56 4.61 1x6cA4 TYR 112 HB2 -0.12 -0.02 0.03 -0.04 3.06 2.90 1x6cA4 TYR 112 HB3 -0.09 -0.02 -0.05 -0.04 2.98 2.78 1x6cA4 TYR 112 HD2 -0.05 0.06 -0.05 -0.04 7.15 7.07 1x6cA4 TYR 112 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1x6cA4 SER 113 H -0.54 0.05 0.01 -0.55 8.46 7.43 1x6cA4 SER 113 HA -0.48 0.01 0.33 -0.75 4.49 3.60 1x6cA4 SER 113 HB2 -0.68 -0.07 -0.31 -0.04 3.95 2.84 1x6cA4 SER 113 HB3 -0.05 0.14 0.27 -0.04 3.93 4.25 1x6cA4 GLY 114 H -0.02 0.59 0.23 -0.55 8.43 8.68 1x6cA4 GLY 114 HA2 -0.01 0.03 0.27 -0.51 4.01 3.78 1x6cA4 GLY 114 HA3 -0.02 0.13 0.48 -0.51 4.01 4.10 1x6cA4 PRO 115 HA 0.01 0.01 0.57 -0.51 4.44 4.52 1x6cA4 PRO 115 HB2 -0.00 0.11 0.10 -0.04 2.28 2.45 1x6cA4 PRO 115 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1x6cA4 PRO 115 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1x6cA4 PRO 115 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1x6cA4 PRO 115 HD2 -0.01 0.12 0.14 -0.04 3.68 3.89 1x6cA4 PRO 115 HD3 -0.02 0.08 0.17 -0.04 3.65 3.84 1x6cA4 SER 116 H 0.01 0.13 0.18 -0.55 8.46 8.23 1x6cA4 SER 116 HA 0.01 0.06 0.23 -0.75 4.49 4.03 1x6cA4 SER 116 HB2 0.01 0.00 -0.04 -0.04 3.95 3.89 1x6cA4 SER 116 HB3 0.01 -0.13 0.00 -0.04 3.93 3.78 1x6cA4 SER 117 H 0.01 0.01 0.13 -0.55 8.46 8.06 1x6cA4 SER 117 HA 0.00 0.28 0.85 -0.75 4.49 4.87 1x6cA4 SER 117 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 1x6cA4 SER 117 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 1x6cA4 GLY 118 H 0.01 0.06 0.04 -0.55 8.43 7.99 1x6cA4 GLY 118 HA2 0.00 0.15 0.26 -0.51 4.01 3.91 1x6cA4 GLY 118 HA3 0.01 0.04 0.18 -0.51 4.01 3.72