============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 10 0.840 -10.846 -23.077 -6.137 -99.200 -91.000 TRP 11 1.040 -9.457 -25.899 -2.059 -99.200 -91.000 TRP6 11 1.020 -9.225 -27.857 -0.703 -99.200 -91.000 PHE 14 1.000 -4.477 -19.819 10.400 -99.200 -91.000 PHE 17 1.000 -3.258 -16.491 2.118 -99.200 -91.000 HIS 19 0.900 -4.663 -8.552 3.959 -99.200 -91.000 PHE 29 1.000 6.341 -9.106 6.620 -99.200 -91.000 PHE 35 1.000 -5.427 -2.131 5.991 -99.200 -91.000 TYR 37 0.840 -1.602 -3.632 1.657 -99.200 -91.000 HIS 38 0.900 2.367 -10.534 -2.531 -99.200 -91.000 PHE 42 1.000 3.966 0.776 0.735 -99.200 -91.000 TYR 57 0.840 3.119 4.642 3.801 -99.200 -91.000 HIS 62 0.900 -11.529 2.764 -3.952 -99.200 -91.000 TYR 66 0.840 -3.023 8.811 -4.443 -99.200 -91.000 HIS 71 0.900 -1.797 12.807 0.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6aA19 GLY 1 HA2 0.00 -0.05 0.16 -0.51 4.01 3.61 1x6aA19 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.62 1x6aA19 SER 2 H 0.00 0.22 0.15 -0.55 8.46 8.28 1x6aA19 SER 2 HA 0.00 0.14 0.67 -0.75 4.49 4.55 1x6aA19 SER 2 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 1x6aA19 SER 2 HB3 0.00 0.11 -0.08 -0.04 3.93 3.92 1x6aA19 SER 3 H 0.00 0.38 0.23 -0.55 8.46 8.53 1x6aA19 SER 3 HA 0.00 0.06 0.42 -0.75 4.49 4.22 1x6aA19 SER 3 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 1x6aA19 SER 3 HB3 0.00 0.14 0.14 -0.04 3.93 4.18 1x6aA19 GLY 4 H 0.00 0.27 0.16 -0.55 8.43 8.32 1x6aA19 GLY 4 HA2 0.00 0.05 0.45 -0.51 4.01 4.00 1x6aA19 GLY 4 HA3 0.00 0.09 0.36 -0.51 4.01 3.95 1x6aA19 SER 5 H 0.00 0.28 0.21 -0.55 8.46 8.41 1x6aA19 SER 5 HA 0.01 0.12 0.55 -0.75 4.49 4.41 1x6aA19 SER 5 HB2 0.01 0.04 -0.24 -0.04 3.95 3.72 1x6aA19 SER 5 HB3 0.01 0.08 -0.04 -0.04 3.93 3.93 1x6aA19 SER 6 H 0.01 0.10 -0.04 -0.55 8.46 7.98 1x6aA19 SER 6 HA -0.01 0.16 0.69 -0.75 4.49 4.58 1x6aA19 SER 6 HB2 -0.00 0.05 -0.08 -0.04 3.95 3.88 1x6aA19 SER 6 HB3 0.00 -0.06 0.19 -0.04 3.93 4.01 1x6aA19 GLY 7 H 0.00 0.28 0.21 -0.55 8.43 8.38 1x6aA19 GLY 7 HA2 0.03 0.11 0.53 -0.51 4.01 4.17 1x6aA19 GLY 7 HA3 -0.01 0.08 0.28 -0.51 4.01 3.86 1x6aA19 LYS 8 H 0.11 0.47 0.22 -0.55 8.42 8.66 1x6aA19 LYS 8 HA 0.30 0.05 0.44 -0.75 4.32 4.35 1x6aA19 LYS 8 HB2 0.07 0.12 -0.13 -0.04 1.87 1.90 1x6aA19 LYS 8 HB3 0.06 0.04 -0.07 -0.04 1.79 1.78 1x6aA19 LYS 8 HG2 0.05 -0.01 0.08 -0.04 1.46 1.53 1x6aA19 LYS 8 HG3 0.09 -0.01 0.17 -0.04 1.46 1.67 1x6aA19 LYS 8 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 1x6aA19 LYS 8 HD3 0.02 0.00 0.02 -0.04 1.68 1.69 1x6aA19 LYS 8 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1x6aA19 LYS 8 HE3 0.03 -0.02 0.05 -0.04 2.99 3.02 1x6aA19 ASP 9 H 0.07 0.13 0.15 -0.55 8.40 8.19 1x6aA19 ASP 9 HA -0.07 -0.01 0.36 -0.75 4.63 4.15 1x6aA19 ASP 9 HB2 0.03 0.12 -0.08 -0.04 2.71 2.74 1x6aA19 ASP 9 HB3 0.01 0.06 0.18 -0.04 2.70 2.90 1x6aA19 TYR 10 H -0.14 -0.07 -0.16 -0.55 8.29 7.37 1x6aA19 TYR 10 HA 0.00 0.20 0.58 -0.75 4.56 4.59 1x6aA19 TYR 10 HB2 0.07 0.03 -0.01 -0.04 3.06 3.11 1x6aA19 TYR 10 HB3 0.04 0.03 -0.02 -0.04 2.98 3.00 1x6aA19 TYR 10 HD2 0.19 -0.03 -0.16 -0.04 7.15 7.11 1x6aA19 TYR 10 HE2 0.16 0.01 -0.00 -0.04 6.85 6.97 1x6aA19 TRP 11 H -0.14 -0.11 -0.04 -0.55 7.97 7.14 1x6aA19 TRP 11 HA -0.08 0.10 0.41 -0.75 4.62 4.30 1x6aA19 TRP 11 HB2 -0.27 -0.07 0.04 -0.04 3.23 2.89 1x6aA19 TRP 11 HB3 -0.11 0.04 0.03 -0.04 3.23 3.16 1x6aA19 TRP 11 HD1 -0.38 -0.10 -0.03 -0.04 7.22 6.66 1x6aA19 TRP 11 HE1 0.13 0.01 -0.02 -0.04 10.20 10.29 1x6aA19 TRP 11 HE3 -0.04 0.01 0.01 -0.04 7.59 7.54 1x6aA19 TRP 11 HZ2 0.03 0.00 -0.00 -0.04 7.44 7.43 1x6aA19 TRP 11 HZ3 -0.01 0.00 0.01 -0.04 7.13 7.09 1x6aA19 TRP 11 HH2 0.00 0.00 0.00 -0.04 7.19 7.16 1x6aA19 GLY 12 H 0.05 0.23 0.21 -0.55 8.43 8.37 1x6aA19 GLY 12 HA2 0.12 0.01 0.37 -0.51 4.01 4.01 1x6aA19 GLY 12 HA3 0.06 0.16 0.36 -0.51 4.01 4.08 1x6aA19 LYS 13 H 0.19 0.11 0.15 -0.55 8.42 8.32 1x6aA19 LYS 13 HA 0.12 0.18 0.71 -0.75 4.32 4.57 1x6aA19 LYS 13 HB2 0.09 0.00 0.02 -0.04 1.87 1.94 1x6aA19 LYS 13 HB3 0.09 -0.02 0.11 -0.04 1.79 1.94 1x6aA19 LYS 13 HG2 0.10 0.05 -0.04 -0.04 1.46 1.52 1x6aA19 LYS 13 HG3 0.11 -0.05 -0.03 -0.04 1.46 1.45 1x6aA19 LYS 13 HD2 0.06 0.01 -0.00 -0.04 1.69 1.71 1x6aA19 LYS 13 HD3 0.06 0.02 -0.00 -0.04 1.68 1.71 1x6aA19 LYS 13 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 1x6aA19 LYS 13 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.97 1x6aA19 PHE 14 H 0.20 0.15 0.04 -0.55 8.34 8.17 1x6aA19 PHE 14 HA 0.04 0.21 0.71 -0.75 4.62 4.82 1x6aA19 PHE 14 HB2 -0.00 -0.02 0.10 -0.04 3.15 3.19 1x6aA19 PHE 14 HB3 -0.01 -0.02 0.20 -0.04 3.06 3.18 1x6aA19 PHE 14 HD2 -0.01 -0.01 0.05 -0.04 7.28 7.27 1x6aA19 PHE 14 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.32 1x6aA19 PHE 14 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1x6aA19 GLY 15 H -0.01 0.44 -0.68 -0.55 8.43 7.63 1x6aA19 GLY 15 HA2 -0.29 0.13 0.60 -0.51 4.01 3.95 1x6aA19 GLY 15 HA3 -0.37 -0.02 0.24 -0.51 4.01 3.36 1x6aA19 GLU 16 H -0.63 0.21 0.16 -0.55 8.60 7.79 1x6aA19 GLU 16 HA -0.71 0.16 0.73 -0.75 4.29 3.71 1x6aA19 GLU 16 HB2 -0.41 -0.02 0.05 -0.04 2.09 1.67 1x6aA19 GLU 16 HB3 -0.41 0.03 -0.01 -0.04 1.99 1.56 1x6aA19 GLU 16 HG2 -0.34 0.06 -0.09 -0.04 2.34 1.93 1x6aA19 GLU 16 HG3 -0.37 -0.04 -0.29 -0.04 2.34 1.60 1x6aA19 PHE 17 H -0.48 0.22 0.06 -0.55 8.34 7.59 1x6aA19 PHE 17 HA -0.17 0.14 0.63 -0.75 4.62 4.47 1x6aA19 PHE 17 HB2 -0.27 -0.02 -0.30 -0.04 3.15 2.51 1x6aA19 PHE 17 HB3 -0.15 0.10 -0.70 -0.04 3.06 2.27 1x6aA19 PHE 17 HD2 -0.13 -0.06 -0.17 -0.04 7.28 6.88 1x6aA19 PHE 17 HE2 -0.09 -0.02 -0.09 -0.04 7.38 7.14 1x6aA19 PHE 17 HZ -0.07 0.09 -0.06 -0.04 7.32 7.24 1x6aA19 CYS 18 H -0.29 0.68 0.00 -0.55 8.50 8.35 1x6aA19 CYS 18 HA -0.23 0.18 0.49 -0.75 4.58 4.26 1x6aA19 CYS 18 HB2 -0.86 0.03 -0.10 -0.04 2.97 1.99 1x6aA19 CYS 18 HB3 -1.21 0.18 0.14 -0.04 2.97 2.03 1x6aA19 HIS 19 H -0.21 0.53 0.30 -0.55 8.41 8.49 1x6aA19 HIS 19 HA -0.04 0.07 0.25 -0.75 4.63 4.16 1x6aA19 HIS 19 HB2 -0.22 -0.03 0.19 -0.04 3.26 3.17 1x6aA19 HIS 19 HB3 -0.12 0.03 0.09 -0.04 3.20 3.15 1x6aA19 HIS 19 HD2 -0.08 0.01 0.05 -0.04 6.97 6.90 1x6aA19 HIS 19 HE1 -0.12 -0.03 0.12 -0.04 7.75 7.68 1x6aA19 GLY 20 H 0.37 0.06 -0.17 -0.55 8.43 8.14 1x6aA19 GLY 20 HA2 0.12 0.07 0.29 -0.51 4.01 3.99 1x6aA19 GLY 20 HA3 0.15 -0.01 0.27 -0.51 4.01 3.91 1x6aA19 CYS 21 H 0.03 0.15 -0.14 -0.55 8.50 7.99 1x6aA19 CYS 21 HA 0.03 0.27 0.96 -0.75 4.58 5.08 1x6aA19 CYS 21 HB2 0.05 0.03 0.20 -0.04 2.97 3.21 1x6aA19 CYS 21 HB3 0.07 -0.00 -0.02 -0.04 2.97 2.97 1x6aA19 SER 22 H -0.02 0.49 -0.04 -0.55 8.46 8.34 1x6aA19 SER 22 HA -0.07 -0.03 0.15 -0.75 4.49 3.78 1x6aA19 SER 22 HB2 -0.03 0.04 -0.39 -0.04 3.95 3.53 1x6aA19 SER 22 HB3 -0.07 0.02 0.11 -0.04 3.93 3.94 1x6aA19 LEU 23 H 0.04 0.02 -0.63 -0.55 8.37 7.25 1x6aA19 LEU 23 HA 0.06 0.14 0.66 -0.75 4.35 4.46 1x6aA19 LEU 23 HB2 0.24 -0.04 -0.01 -0.04 1.64 1.79 1x6aA19 LEU 23 HB3 0.13 -0.02 0.07 -0.04 1.64 1.77 1x6aA19 LEU 23 HG 0.07 0.13 -0.06 -0.04 1.64 1.73 1x6aA19 LEU 23 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 1x6aA19 LEU 23 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 1x6aA19 LEU 24 H 0.22 0.12 0.17 -0.55 8.37 8.34 1x6aA19 LEU 24 HA 0.21 0.18 0.45 -0.75 4.35 4.44 1x6aA19 LEU 24 HB2 0.35 0.04 0.14 -0.04 1.64 2.13 1x6aA19 LEU 24 HB3 0.15 -0.02 0.08 -0.04 1.64 1.81 1x6aA19 LEU 24 HG 0.06 0.10 0.02 -0.04 1.64 1.77 1x6aA19 LEU 24 HD13 -0.12 -0.00 0.16 -0.04 0.93 0.93 1x6aA19 LEU 24 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 1x6aA19 MET 25 H 0.05 0.29 0.25 -0.55 8.47 8.51 1x6aA19 MET 25 HA 0.05 0.09 0.80 -0.75 4.52 4.71 1x6aA19 MET 25 HB2 0.08 0.04 -0.07 -0.04 2.15 2.16 1x6aA19 MET 25 HB3 0.26 0.01 0.01 -0.04 2.03 2.27 1x6aA19 MET 25 HG2 -0.04 0.02 0.01 -0.04 2.63 2.57 1x6aA19 MET 25 HG3 0.02 0.05 -0.14 -0.04 2.56 2.44 1x6aA19 MET 25 HE3 -0.26 0.01 -0.47 -0.04 2.10 1.34 1x6aA19 THR 26 H -0.01 0.02 0.20 -0.55 8.28 7.95 1x6aA19 THR 26 HA 0.01 0.20 0.82 -0.75 4.39 4.66 1x6aA19 THR 26 HB 0.01 0.02 0.12 -0.04 4.32 4.42 1x6aA19 THR 26 HG23 0.01 0.02 -0.20 -0.04 1.22 1.01 1x6aA19 GLY 27 H 0.01 -0.13 0.15 -0.55 8.43 7.92 1x6aA19 GLY 27 HA2 0.02 0.16 0.70 -0.51 4.01 4.38 1x6aA19 GLY 27 HA3 0.01 0.00 0.39 -0.51 4.01 3.91 1x6aA19 PRO 28 HA 0.09 0.12 0.50 -0.51 4.44 4.65 1x6aA19 PRO 28 HB2 -0.04 0.06 0.12 -0.04 2.28 2.37 1x6aA19 PRO 28 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 1x6aA19 PRO 28 HG2 0.01 -0.00 0.03 -0.04 2.03 2.03 1x6aA19 PRO 28 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 1x6aA19 PRO 28 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 1x6aA19 PRO 28 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 1x6aA19 PHE 29 H -0.15 0.21 0.22 -0.55 8.34 8.07 1x6aA19 PHE 29 HA 0.02 0.09 0.64 -0.75 4.62 4.63 1x6aA19 PHE 29 HB2 0.02 0.14 0.22 -0.04 3.15 3.48 1x6aA19 PHE 29 HB3 0.02 0.06 -0.15 -0.04 3.06 2.95 1x6aA19 PHE 29 HD2 -0.02 0.10 -0.10 -0.04 7.28 7.21 1x6aA19 PHE 29 HE2 -0.03 0.00 -0.10 -0.04 7.38 7.21 1x6aA19 PHE 29 HZ -0.03 -0.00 -0.06 -0.04 7.32 7.18 1x6aA19 MET 30 H 0.20 0.36 0.19 -0.55 8.47 8.67 1x6aA19 MET 30 HA -0.23 0.15 0.72 -0.75 4.52 4.40 1x6aA19 MET 30 HB2 -0.28 0.01 -0.16 -0.04 2.15 1.69 1x6aA19 MET 30 HB3 -0.32 0.01 0.02 -0.04 2.03 1.70 1x6aA19 MET 30 HG2 -0.15 -0.03 -0.08 -0.04 2.63 2.33 1x6aA19 MET 30 HG3 -0.09 -0.08 -0.60 -0.04 2.56 1.75 1x6aA19 MET 30 HE3 -0.38 0.03 -0.26 -0.04 2.10 1.45 1x6aA19 VAL 31 H -0.13 0.22 0.14 -0.55 8.24 7.92 1x6aA19 VAL 31 HA 0.07 0.23 0.94 -0.75 4.13 4.62 1x6aA19 VAL 31 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 1x6aA19 VAL 31 HG13 0.04 0.05 -0.09 -0.04 0.97 0.93 1x6aA19 VAL 31 HG23 0.22 0.02 -0.21 -0.04 0.95 0.94 1x6aA19 ALA 32 H 0.11 0.41 0.12 -0.55 8.40 8.50 1x6aA19 ALA 32 HA 0.13 0.11 0.67 -0.75 4.34 4.49 1x6aA19 ALA 32 HB3 0.03 0.04 -0.13 -0.04 1.41 1.30 1x6aA19 GLY 33 H 0.17 0.20 0.12 -0.55 8.43 8.38 1x6aA19 GLY 33 HA2 -0.07 0.07 0.30 -0.51 4.01 3.80 1x6aA19 GLY 33 HA3 -0.02 0.10 0.40 -0.51 4.01 3.99 1x6aA19 GLU 34 H -0.12 0.02 -0.37 -0.55 8.60 7.59 1x6aA19 GLU 34 HA -0.13 0.02 0.17 -0.75 4.29 3.60 1x6aA19 GLU 34 HB2 -0.15 0.02 0.15 -0.04 2.09 2.07 1x6aA19 GLU 34 HB3 -0.15 -0.05 -0.02 -0.04 1.99 1.73 1x6aA19 GLU 34 HG2 -0.37 -0.05 -0.41 -0.04 2.34 1.47 1x6aA19 GLU 34 HG3 -0.47 0.08 0.04 -0.04 2.34 1.96 1x6aA19 PHE 35 H -0.15 0.28 -0.52 -0.55 8.34 7.41 1x6aA19 PHE 35 HA -0.22 0.16 0.72 -0.75 4.62 4.52 1x6aA19 PHE 35 HB2 -0.30 0.07 -0.01 -0.04 3.15 2.88 1x6aA19 PHE 35 HB3 -0.65 -0.10 0.13 -0.04 3.06 2.40 1x6aA19 PHE 35 HD2 0.03 -0.01 -0.04 -0.04 7.28 7.22 1x6aA19 PHE 35 HE2 0.02 -0.06 0.00 -0.04 7.38 7.30 1x6aA19 PHE 35 HZ 0.02 -0.08 0.01 -0.04 7.32 7.23 1x6aA19 LYS 36 H -0.15 0.20 0.19 -0.55 8.42 8.10 1x6aA19 LYS 36 HA -0.03 0.18 0.92 -0.75 4.32 4.63 1x6aA19 LYS 36 HB2 -0.05 0.03 -0.07 -0.04 1.87 1.74 1x6aA19 LYS 36 HB3 0.04 0.01 0.17 -0.04 1.79 1.97 1x6aA19 LYS 36 HG2 -0.25 0.03 -0.19 -0.04 1.46 1.01 1x6aA19 LYS 36 HG3 -0.20 0.05 -0.04 -0.04 1.46 1.23 1x6aA19 LYS 36 HD2 -0.24 -0.00 -0.05 -0.04 1.69 1.36 1x6aA19 LYS 36 HD3 -0.47 -0.02 -0.09 -0.04 1.68 1.05 1x6aA19 LYS 36 HE2 -1.28 -0.01 -0.06 -0.04 2.99 1.59 1x6aA19 LYS 36 HE3 -0.25 0.05 -0.00 -0.04 2.99 2.75 1x6aA19 TYR 37 H 0.13 0.37 0.22 -0.55 8.29 8.46 1x6aA19 TYR 37 HA -0.01 -0.01 0.80 -0.75 4.56 4.58 1x6aA19 TYR 37 HB2 0.10 0.03 -0.10 -0.04 3.06 3.04 1x6aA19 TYR 37 HB3 0.12 0.06 0.02 -0.04 2.98 3.14 1x6aA19 TYR 37 HD2 0.11 -0.11 -0.06 -0.04 7.15 7.04 1x6aA19 TYR 37 HE2 0.19 0.04 -0.06 -0.04 6.85 6.98 1x6aA19 HIS 38 H 0.23 0.12 0.10 -0.55 8.41 8.31 1x6aA19 HIS 38 HA 0.11 0.25 0.79 -0.75 4.63 5.03 1x6aA19 HIS 38 HB2 0.09 -0.01 -0.05 -0.04 3.26 3.25 1x6aA19 HIS 38 HB3 0.07 -0.06 -0.06 -0.04 3.20 3.11 1x6aA19 HIS 38 HD2 0.05 0.05 -0.06 -0.04 6.97 6.97 1x6aA19 HIS 38 HE1 0.05 0.05 -0.12 -0.04 7.75 7.68 1x6aA19 PRO 39 HA 0.10 0.09 0.27 -0.51 4.44 4.40 1x6aA19 PRO 39 HB2 0.05 0.06 0.02 -0.04 2.28 2.36 1x6aA19 PRO 39 HB3 0.04 0.02 -0.00 -0.04 2.02 2.03 1x6aA19 PRO 39 HG2 0.04 -0.04 0.11 -0.04 2.03 2.10 1x6aA19 PRO 39 HG3 0.05 0.16 -0.00 -0.04 2.03 2.20 1x6aA19 PRO 39 HD2 0.14 0.08 0.25 -0.04 3.68 4.11 1x6aA19 PRO 39 HD3 0.17 0.22 0.27 -0.04 3.65 4.27 1x6aA19 GLU 40 H 0.07 0.14 -0.15 -0.55 8.60 8.12 1x6aA19 GLU 40 HA 0.04 0.11 0.30 -0.75 4.29 3.99 1x6aA19 GLU 40 HB2 -0.00 -0.03 0.00 -0.04 2.09 2.02 1x6aA19 GLU 40 HB3 0.02 0.06 0.10 -0.04 1.99 2.13 1x6aA19 GLU 40 HG2 0.00 -0.06 0.01 -0.04 2.34 2.26 1x6aA19 GLU 40 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1x6aA19 CYS 41 H 0.14 0.31 -0.97 -0.55 8.50 7.43 1x6aA19 CYS 41 HA 0.03 0.16 0.43 -0.75 4.58 4.45 1x6aA19 CYS 41 HB2 0.18 -0.13 -0.05 -0.04 2.97 2.92 1x6aA19 CYS 41 HB3 0.05 -0.03 0.15 -0.04 2.97 3.10 1x6aA19 PHE 42 H 0.14 0.39 -0.07 -0.55 8.34 8.26 1x6aA19 PHE 42 HA -0.16 0.13 0.78 -0.75 4.62 4.62 1x6aA19 PHE 42 HB2 -0.04 -0.01 -0.10 -0.04 3.15 2.97 1x6aA19 PHE 42 HB3 -0.04 0.09 0.17 -0.04 3.06 3.23 1x6aA19 PHE 42 HD2 -0.16 0.04 -0.18 -0.04 7.28 6.93 1x6aA19 PHE 42 HE2 -0.32 0.01 -0.22 -0.04 7.38 6.80 1x6aA19 PHE 42 HZ -1.90 -0.02 -0.17 -0.04 7.32 5.19 1x6aA19 ALA 43 H -0.27 0.32 -0.10 -0.55 8.40 7.80 1x6aA19 ALA 43 HA -0.15 0.10 0.62 -0.75 4.34 4.16 1x6aA19 ALA 43 HB3 -0.06 0.01 -0.31 -0.04 1.41 1.01 1x6aA19 CYS 44 H -0.09 0.53 0.01 -0.55 8.50 8.41 1x6aA19 CYS 44 HA -0.14 0.19 0.63 -0.75 4.58 4.50 1x6aA19 CYS 44 HB2 -0.02 0.06 0.00 -0.04 2.97 2.96 1x6aA19 CYS 44 HB3 -0.02 -0.11 0.04 -0.04 2.97 2.84 1x6aA19 MET 45 H -0.25 0.43 0.23 -0.55 8.47 8.33 1x6aA19 MET 45 HA -0.11 0.12 0.25 -0.75 4.52 4.03 1x6aA19 MET 45 HB2 -0.25 0.09 0.18 -0.04 2.15 2.13 1x6aA19 MET 45 HB3 -0.19 -0.10 0.19 -0.04 2.03 1.89 1x6aA19 MET 45 HG2 -0.08 0.02 0.00 -0.04 2.63 2.54 1x6aA19 MET 45 HG3 -0.05 0.02 -0.13 -0.04 2.56 2.35 1x6aA19 MET 45 HE3 -0.12 0.01 0.03 -0.04 2.10 1.98 1x6aA19 SER 46 H -0.01 0.09 -0.01 -0.55 8.46 7.99 1x6aA19 SER 46 HA 0.04 0.11 0.25 -0.75 4.49 4.13 1x6aA19 SER 46 HB2 0.21 -0.03 0.10 -0.04 3.95 4.19 1x6aA19 SER 46 HB3 0.10 -0.05 -0.07 -0.04 3.93 3.87 1x6aA19 CYS 47 H -0.00 0.14 -0.67 -0.55 8.50 7.42 1x6aA19 CYS 47 HA 0.01 0.22 0.77 -0.75 4.58 4.82 1x6aA19 CYS 47 HB2 0.01 0.05 0.11 -0.04 2.97 3.10 1x6aA19 CYS 47 HB3 0.02 -0.05 -0.26 -0.04 2.97 2.64 1x6aA19 LYS 48 H -0.02 0.44 0.11 -0.55 8.42 8.39 1x6aA19 LYS 48 HA -0.04 0.08 0.27 -0.75 4.32 3.88 1x6aA19 LYS 48 HB2 -0.01 0.10 -0.01 -0.04 1.87 1.90 1x6aA19 LYS 48 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.81 1x6aA19 LYS 48 HG2 -0.01 -0.01 -0.24 -0.04 1.46 1.16 1x6aA19 LYS 48 HG3 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1x6aA19 LYS 48 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 1x6aA19 LYS 48 HD3 -0.04 0.06 0.10 -0.04 1.68 1.76 1x6aA19 LYS 48 HE2 -0.02 0.13 0.02 -0.04 2.99 3.08 1x6aA19 LYS 48 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1x6aA19 VAL 49 H -0.01 -0.00 -0.63 -0.55 8.24 7.05 1x6aA19 VAL 49 HA -0.00 0.07 0.39 -0.75 4.13 3.83 1x6aA19 VAL 49 HB 0.00 0.05 0.03 -0.04 2.12 2.17 1x6aA19 VAL 49 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.74 1x6aA19 VAL 49 HG23 0.01 0.06 0.01 -0.04 0.95 1.00 1x6aA19 ILE 50 H 0.01 0.10 0.18 -0.55 8.25 7.99 1x6aA19 ILE 50 HA 0.01 0.15 0.61 -0.75 4.18 4.20 1x6aA19 ILE 50 HB 0.02 -0.07 0.13 -0.04 1.89 1.93 1x6aA19 ILE 50 HG12 0.01 -0.02 0.09 -0.04 1.49 1.53 1x6aA19 ILE 50 HG13 0.02 -0.03 0.02 -0.04 1.21 1.18 1x6aA19 ILE 50 HG23 0.05 0.04 -0.05 -0.04 0.93 0.93 1x6aA19 ILE 50 HD13 0.02 0.01 -0.07 -0.04 0.88 0.79 1x6aA19 ILE 51 H 0.06 0.67 0.37 -0.55 8.25 8.81 1x6aA19 ILE 51 HA 0.07 0.07 0.76 -0.75 4.18 4.33 1x6aA19 ILE 51 HB -0.09 0.09 -0.16 -0.04 1.89 1.69 1x6aA19 ILE 51 HG12 0.01 0.00 -0.19 -0.04 1.49 1.26 1x6aA19 ILE 51 HG13 -0.07 0.06 -0.30 -0.04 1.21 0.87 1x6aA19 ILE 51 HG23 0.17 0.03 -0.16 -0.04 0.93 0.92 1x6aA19 ILE 51 HD13 -0.11 -0.01 -0.27 -0.04 0.88 0.46 1x6aA19 GLU 52 H 0.12 0.09 0.12 -0.55 8.60 8.39 1x6aA19 GLU 52 HA 0.05 0.24 0.80 -0.75 4.29 4.63 1x6aA19 GLU 52 HB2 0.05 -0.04 -0.01 -0.04 2.09 2.04 1x6aA19 GLU 52 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 1x6aA19 GLU 52 HG2 0.03 0.08 -0.13 -0.04 2.34 2.28 1x6aA19 GLU 52 HG3 0.05 0.01 -0.25 -0.04 2.34 2.11 1x6aA19 ASP 53 H -0.04 0.21 0.13 -0.55 8.40 8.15 1x6aA19 ASP 53 HA -0.12 0.14 0.36 -0.75 4.63 4.26 1x6aA19 ASP 53 HB2 -0.10 0.05 0.19 -0.04 2.71 2.81 1x6aA19 ASP 53 HB3 -0.17 -0.02 0.13 -0.04 2.70 2.60 1x6aA19 GLY 54 H 0.02 -0.03 -0.45 -0.55 8.43 7.42 1x6aA19 GLY 54 HA2 0.04 0.21 0.73 -0.51 4.01 4.48 1x6aA19 GLY 54 HA3 0.02 -0.01 0.25 -0.51 4.01 3.76 1x6aA19 ASP 55 H 0.11 0.40 -0.22 -0.55 8.40 8.14 1x6aA19 ASP 55 HA 0.08 0.17 0.80 -0.75 4.63 4.92 1x6aA19 ASP 55 HB2 0.08 -0.11 0.06 -0.04 2.71 2.70 1x6aA19 ASP 55 HB3 0.14 0.06 0.06 -0.04 2.70 2.92 1x6aA19 ALA 56 H 0.09 0.10 0.16 -0.55 8.40 8.21 1x6aA19 ALA 56 HA 0.10 0.17 0.58 -0.75 4.34 4.44 1x6aA19 ALA 56 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 1x6aA19 TYR 57 H 0.07 0.35 0.27 -0.55 8.29 8.43 1x6aA19 TYR 57 HA 0.02 -0.05 0.83 -0.75 4.56 4.61 1x6aA19 TYR 57 HB2 -0.08 0.14 0.03 -0.04 3.06 3.11 1x6aA19 TYR 57 HB3 0.09 0.01 -0.32 -0.04 2.98 2.72 1x6aA19 TYR 57 HD2 0.11 0.09 -0.17 -0.04 7.15 7.14 1x6aA19 TYR 57 HE2 0.14 0.01 -0.04 -0.04 6.85 6.92 1x6aA19 ALA 58 H 0.16 0.72 0.06 -0.55 8.40 8.80 1x6aA19 ALA 58 HA -0.28 0.06 0.62 -0.75 4.34 3.99 1x6aA19 ALA 58 HB3 -0.35 0.02 -0.12 -0.04 1.41 0.91 1x6aA19 LEU 59 H -0.06 0.15 0.12 -0.55 8.37 8.04 1x6aA19 LEU 59 HA 0.15 0.17 0.91 -0.75 4.35 4.82 1x6aA19 LEU 59 HB2 0.38 -0.08 0.03 -0.04 1.64 1.94 1x6aA19 LEU 59 HB3 0.14 -0.02 0.05 -0.04 1.64 1.76 1x6aA19 LEU 59 HG 0.19 0.14 -0.12 -0.04 1.64 1.81 1x6aA19 LEU 59 HD13 0.15 0.04 -0.17 -0.04 0.93 0.92 1x6aA19 LEU 59 HD23 0.33 -0.03 -0.08 -0.04 0.89 1.07 1x6aA19 VAL 60 H 0.13 0.72 0.27 -0.55 8.24 8.81 1x6aA19 VAL 60 HA 0.10 0.08 0.71 -0.75 4.13 4.26 1x6aA19 VAL 60 HB 0.27 0.11 0.05 -0.04 2.12 2.52 1x6aA19 VAL 60 HG13 0.17 0.00 0.04 -0.04 0.97 1.14 1x6aA19 VAL 60 HG23 0.24 0.01 -0.29 -0.04 0.95 0.86 1x6aA19 GLN 61 H 0.11 0.11 0.12 -0.55 8.47 8.26 1x6aA19 GLN 61 HA 0.12 0.06 0.52 -0.75 4.36 4.31 1x6aA19 GLN 61 HB2 0.10 -0.03 0.16 -0.04 2.15 2.34 1x6aA19 GLN 61 HB3 0.09 0.04 0.15 -0.04 2.02 2.25 1x6aA19 GLN 61 HG2 0.07 0.04 0.02 -0.04 2.40 2.49 1x6aA19 GLN 61 HG3 0.11 -0.03 0.01 -0.04 2.39 2.43 1x6aA19 GLN 61 HE21 0.13 -0.01 -0.16 -0.04 6.97 6.90 1x6aA19 GLN 61 HE22 0.07 0.03 -0.12 -0.04 7.69 7.63 1x6aA19 HIS 62 H 0.15 0.15 0.16 -0.55 8.41 8.33 1x6aA19 HIS 62 HA 0.03 0.05 0.34 -0.75 4.63 4.29 1x6aA19 HIS 62 HB2 0.04 -0.03 -0.02 -0.04 3.26 3.22 1x6aA19 HIS 62 HB3 0.05 0.14 -0.11 -0.04 3.20 3.23 1x6aA19 HIS 62 HD2 0.01 -0.01 0.04 -0.04 6.97 6.97 1x6aA19 HIS 62 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1x6aA19 ALA 63 H 0.10 -0.03 -0.32 -0.55 8.40 7.60 1x6aA19 ALA 63 HA 0.10 0.05 0.22 -0.75 4.34 3.95 1x6aA19 ALA 63 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 1x6aA19 THR 64 H 0.01 0.36 -0.77 -0.55 8.28 7.34 1x6aA19 THR 64 HA -0.18 0.04 0.56 -0.75 4.39 4.06 1x6aA19 THR 64 HB 0.11 -0.04 0.03 -0.04 4.32 4.38 1x6aA19 THR 64 HG23 -0.30 -0.02 -0.06 -0.04 1.22 0.81 1x6aA19 LEU 65 H -0.27 0.19 0.27 -0.55 8.37 8.01 1x6aA19 LEU 65 HA -0.03 0.08 0.86 -0.75 4.35 4.52 1x6aA19 LEU 65 HB2 -0.17 0.04 0.02 -0.04 1.64 1.49 1x6aA19 LEU 65 HB3 -0.28 0.03 0.24 -0.04 1.64 1.59 1x6aA19 LEU 65 HG -0.41 0.05 -0.28 -0.04 1.64 0.97 1x6aA19 LEU 65 HD13 -0.25 -0.01 -0.12 -0.04 0.93 0.50 1x6aA19 LEU 65 HD23 -0.87 -0.02 -0.01 -0.04 0.89 -0.06 1x6aA19 TYR 66 H 0.13 0.70 0.32 -0.55 8.29 8.89 1x6aA19 TYR 66 HA -0.01 0.01 0.85 -0.75 4.56 4.66 1x6aA19 TYR 66 HB2 0.14 0.11 -0.02 -0.04 3.06 3.25 1x6aA19 TYR 66 HB3 0.11 -0.03 -0.05 -0.04 2.98 2.97 1x6aA19 TYR 66 HD2 0.08 0.00 -0.13 -0.04 7.15 7.06 1x6aA19 TYR 66 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 1x6aA19 CYS 67 H 0.19 0.10 0.08 -0.55 8.50 8.32 1x6aA19 CYS 67 HA 0.10 0.27 0.78 -0.75 4.58 4.97 1x6aA19 CYS 67 HB2 0.06 0.17 0.13 -0.04 2.97 3.29 1x6aA19 CYS 67 HB3 0.05 0.03 0.05 -0.04 2.97 3.06 1x6aA19 GLY 68 H 0.10 0.59 -0.34 -0.55 8.43 8.24 1x6aA19 GLY 68 HA2 0.05 0.12 0.05 -0.51 4.01 3.73 1x6aA19 GLY 68 HA3 0.05 0.07 0.12 -0.51 4.01 3.74 1x6aA19 LYS 69 H 0.06 0.10 -0.26 -0.55 8.42 7.77 1x6aA19 LYS 69 HA 0.03 0.15 0.36 -0.75 4.32 4.11 1x6aA19 LYS 69 HB2 0.03 0.03 0.07 -0.04 1.87 1.96 1x6aA19 LYS 69 HB3 0.04 -0.08 0.08 -0.04 1.79 1.79 1x6aA19 LYS 69 HG2 0.02 0.04 -0.21 -0.04 1.46 1.27 1x6aA19 LYS 69 HG3 0.02 0.04 -0.01 -0.04 1.46 1.47 1x6aA19 LYS 69 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.63 1x6aA19 LYS 69 HD3 0.01 0.06 -0.04 -0.04 1.68 1.67 1x6aA19 LYS 69 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 1x6aA19 LYS 69 HE3 0.03 -0.07 0.01 -0.04 2.99 2.92 1x6aA19 CYS 70 H 0.06 0.05 -0.09 -0.55 8.50 7.98 1x6aA19 CYS 70 HA 0.01 0.14 0.37 -0.75 4.58 4.34 1x6aA19 CYS 70 HB2 0.09 -0.11 0.05 -0.04 2.97 2.97 1x6aA19 CYS 70 HB3 0.06 0.08 0.07 -0.04 2.97 3.14 1x6aA19 HIS 71 H 0.11 0.22 -0.74 -0.55 8.41 7.45 1x6aA19 HIS 71 HA -0.25 0.10 0.64 -0.75 4.63 4.37 1x6aA19 HIS 71 HB2 0.04 -0.06 -0.16 -0.04 3.26 3.04 1x6aA19 HIS 71 HB3 -0.01 0.08 -0.05 -0.04 3.20 3.18 1x6aA19 HIS 71 HD2 -0.25 -0.00 -0.09 -0.04 6.97 6.58 1x6aA19 HIS 71 HE1 -0.04 0.01 -0.08 -0.04 7.75 7.60 1x6aA19 ASN 72 H 0.07 0.44 -0.02 -0.55 8.53 8.47 1x6aA19 ASN 72 HA -0.01 -0.02 0.32 -0.75 4.76 4.30 1x6aA19 ASN 72 HB2 0.04 0.07 0.19 -0.04 2.88 3.14 1x6aA19 ASN 72 HB3 0.01 0.11 0.19 -0.04 2.79 3.06 1x6aA19 ASN 72 HD21 -0.01 0.02 -0.13 -0.04 7.03 6.87 1x6aA19 ASN 72 HD22 -0.01 -0.00 -0.06 -0.04 7.74 7.63 1x6aA19 GLU 73 H -0.06 0.36 -0.37 -0.55 8.60 7.99 1x6aA19 GLU 73 HA -0.05 0.05 0.28 -0.75 4.29 3.82 1x6aA19 GLU 73 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.01 1x6aA19 GLU 73 HB3 -0.07 0.11 -0.11 -0.04 1.99 1.89 1x6aA19 GLU 73 HG2 -0.02 -0.06 -0.05 -0.04 2.34 2.17 1x6aA19 GLU 73 HG3 -0.05 0.05 -0.21 -0.04 2.34 2.09 1x6aA19 VAL 74 H -0.22 0.38 -0.49 -0.55 8.24 7.36 1x6aA19 VAL 74 HA -0.13 0.09 0.47 -0.75 4.13 3.81 1x6aA19 VAL 74 HB -0.44 0.05 0.16 -0.04 2.12 1.84 1x6aA19 VAL 74 HG13 -0.18 -0.01 -0.10 -0.04 0.97 0.63 1x6aA19 VAL 74 HG23 -0.27 0.02 0.02 -0.04 0.95 0.68 1x6aA19 VAL 75 H -0.29 0.23 -0.01 -0.55 8.24 7.62 1x6aA19 VAL 75 HA -0.09 0.00 0.27 -0.75 4.13 3.56 1x6aA19 VAL 75 HB -0.09 -0.05 0.07 -0.04 2.12 2.01 1x6aA19 VAL 75 HG13 -0.09 0.05 0.01 -0.04 0.97 0.90 1x6aA19 VAL 75 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 1x6aA19 SER 76 H -0.08 0.50 -0.40 -0.55 8.46 7.94 1x6aA19 SER 76 HA -0.03 0.03 0.50 -0.75 4.49 4.24 1x6aA19 SER 76 HB2 -0.03 0.04 0.11 -0.04 3.95 4.02 1x6aA19 SER 76 HB3 -0.02 -0.08 0.11 -0.04 3.93 3.89 1x6aA19 GLY 77 H -0.04 0.65 -0.21 -0.55 8.43 8.29 1x6aA19 GLY 77 HA2 -0.02 -0.01 0.44 -0.51 4.01 3.90 1x6aA19 GLY 77 HA3 -0.03 0.10 0.25 -0.51 4.01 3.81 1x6aA19 PRO 78 HA -0.02 -0.00 0.57 -0.51 4.44 4.49 1x6aA19 PRO 78 HB2 -0.01 0.07 0.06 -0.04 2.28 2.35 1x6aA19 PRO 78 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 1x6aA19 PRO 78 HG2 -0.02 0.04 0.15 -0.04 2.03 2.16 1x6aA19 PRO 78 HG3 -0.01 -0.00 0.10 -0.04 2.03 2.07 1x6aA19 PRO 78 HD2 -0.02 0.14 0.19 -0.04 3.68 3.95 1x6aA19 PRO 78 HD3 -0.02 0.09 0.18 -0.04 3.65 3.86 1x6aA19 SER 79 H -0.02 0.09 0.25 -0.55 8.46 8.23 1x6aA19 SER 79 HA -0.03 0.03 0.28 -0.75 4.49 4.02 1x6aA19 SER 79 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 1x6aA19 SER 79 HB3 -0.01 0.04 0.17 -0.04 3.93 4.09 1x6aA19 SER 80 H -0.02 0.11 0.16 -0.55 8.46 8.16 1x6aA19 SER 80 HA -0.01 0.15 0.82 -0.75 4.49 4.70 1x6aA19 SER 80 HB2 -0.02 0.01 -0.01 -0.04 3.95 3.90 1x6aA19 SER 80 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.89 1x6aA19 GLY 81 H -0.00 0.10 0.06 -0.55 8.43 8.03 1x6aA19 GLY 81 HA2 0.00 0.17 0.43 -0.51 4.01 4.10 1x6aA19 GLY 81 HA3 -0.00 0.05 0.18 -0.51 4.01 3.73