============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 21.475 16.120 -13.741 -99.200 -91.000 TYR 15 0.840 3.575 15.587 -6.777 -99.200 -91.000 PHE 24 1.000 8.839 9.460 -2.102 -99.200 -91.000 HIS 33 0.900 6.857 7.515 1.799 -99.200 -91.000 HIS 37 0.900 3.697 7.282 6.061 -99.200 -91.000 TYR 43 0.840 3.548 -8.046 9.762 -99.200 -91.000 PHE 52 1.000 1.227 -9.582 1.444 -99.200 -91.000 HIS 61 0.900 2.818 -11.474 -2.736 -99.200 -91.000 HIS 65 0.900 7.060 -13.237 -5.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6eA20 GLY 1 HA2 0.00 -0.09 0.24 -0.51 4.01 3.65 1x6eA20 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 1x6eA20 SER 2 H 0.00 0.17 0.14 -0.55 8.46 8.22 1x6eA20 SER 2 HA 0.00 0.18 0.74 -0.75 4.49 4.66 1x6eA20 SER 2 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.95 1x6eA20 SER 2 HB3 -0.00 0.07 -0.22 -0.04 3.93 3.74 1x6eA20 SER 3 H -0.00 0.17 0.09 -0.55 8.46 8.18 1x6eA20 SER 3 HA 0.00 0.16 0.89 -0.75 4.49 4.78 1x6eA20 SER 3 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 1x6eA20 SER 3 HB3 0.00 0.01 0.04 -0.04 3.93 3.95 1x6eA20 GLY 4 H 0.00 0.32 0.12 -0.55 8.43 8.32 1x6eA20 GLY 4 HA2 0.00 0.03 0.33 -0.51 4.01 3.87 1x6eA20 GLY 4 HA3 0.00 0.10 0.40 -0.51 4.01 3.99 1x6eA20 SER 5 H 0.00 0.24 0.05 -0.55 8.46 8.21 1x6eA20 SER 5 HA 0.00 0.06 0.61 -0.75 4.49 4.40 1x6eA20 SER 5 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.86 1x6eA20 SER 5 HB3 0.00 0.11 -0.15 -0.04 3.93 3.85 1x6eA20 SER 6 H 0.00 0.15 0.07 -0.55 8.46 8.13 1x6eA20 SER 6 HA 0.00 0.08 0.41 -0.75 4.49 4.22 1x6eA20 SER 6 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 1x6eA20 SER 6 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 1x6eA20 GLY 7 H 0.01 0.13 -0.01 -0.55 8.43 8.02 1x6eA20 GLY 7 HA2 0.01 0.00 0.27 -0.51 4.01 3.79 1x6eA20 GLY 7 HA3 0.01 0.26 0.88 -0.51 4.01 4.65 1x6eA20 ILE 8 H 0.02 0.08 -0.13 -0.55 8.25 7.67 1x6eA20 ILE 8 HA 0.08 0.19 0.89 -0.75 4.18 4.58 1x6eA20 ILE 8 HB 0.09 0.00 0.10 -0.04 1.89 2.05 1x6eA20 ILE 8 HG12 -0.03 0.12 -0.38 -0.04 1.49 1.16 1x6eA20 ILE 8 HG13 -0.02 0.01 -0.05 -0.04 1.21 1.11 1x6eA20 ILE 8 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1x6eA20 ILE 8 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 1x6eA20 HIS 9 H 0.30 0.10 0.15 -0.55 8.41 8.41 1x6eA20 HIS 9 HA 0.00 0.07 0.46 -0.75 4.63 4.41 1x6eA20 HIS 9 HB2 0.00 0.02 0.07 -0.04 3.26 3.31 1x6eA20 HIS 9 HB3 0.00 0.02 0.12 -0.04 3.20 3.30 1x6eA20 HIS 9 HD2 0.00 -0.05 0.11 -0.04 6.97 6.99 1x6eA20 HIS 9 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1x6eA20 SER 10 H 0.01 0.23 0.18 -0.55 8.46 8.33 1x6eA20 SER 10 HA -0.21 0.05 0.51 -0.75 4.49 4.10 1x6eA20 SER 10 HB2 -0.08 0.12 -0.38 -0.04 3.95 3.57 1x6eA20 SER 10 HB3 -0.04 -0.02 -0.03 -0.04 3.93 3.80 1x6eA20 GLY 11 H -0.06 0.16 -0.01 -0.55 8.43 7.97 1x6eA20 GLY 11 HA2 -0.00 0.02 0.47 -0.51 4.01 3.99 1x6eA20 GLY 11 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 1x6eA20 GLU 12 H -0.01 0.10 0.08 -0.55 8.60 8.22 1x6eA20 GLU 12 HA -0.01 0.09 0.47 -0.75 4.29 4.08 1x6eA20 GLU 12 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.12 1x6eA20 GLU 12 HB3 -0.02 -0.01 0.08 -0.04 1.99 2.00 1x6eA20 GLU 12 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.26 1x6eA20 GLU 12 HG3 -0.00 -0.07 -0.05 -0.04 2.34 2.17 1x6eA20 LYS 13 H -0.01 0.11 0.07 -0.55 8.42 8.04 1x6eA20 LYS 13 HA 0.05 0.13 0.51 -0.75 4.32 4.26 1x6eA20 LYS 13 HB2 -0.03 0.02 0.07 -0.04 1.87 1.88 1x6eA20 LYS 13 HB3 0.02 0.07 -0.16 -0.04 1.79 1.69 1x6eA20 LYS 13 HG2 -0.02 -0.08 -0.42 -0.04 1.46 0.90 1x6eA20 LYS 13 HG3 0.04 0.02 -0.25 -0.04 1.46 1.23 1x6eA20 LYS 13 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 1x6eA20 LYS 13 HD3 -0.01 -0.07 -0.00 -0.04 1.68 1.56 1x6eA20 LYS 13 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 1x6eA20 LYS 13 HE3 -0.10 -0.02 -0.06 -0.04 2.99 2.76 1x6eA20 PRO 14 HA 0.02 0.08 0.35 -0.51 4.44 4.38 1x6eA20 PRO 14 HB2 0.08 -0.00 -0.01 -0.04 2.28 2.31 1x6eA20 PRO 14 HB3 0.05 0.03 0.08 -0.04 2.02 2.15 1x6eA20 PRO 14 HG2 0.31 -0.04 0.05 -0.04 2.03 2.32 1x6eA20 PRO 14 HG3 0.12 0.05 0.08 -0.04 2.03 2.24 1x6eA20 PRO 14 HD2 0.11 -0.00 0.28 -0.04 3.68 4.03 1x6eA20 PRO 14 HD3 0.07 0.46 0.31 -0.04 3.65 4.44 1x6eA20 TYR 15 H 0.25 0.13 -0.23 -0.55 8.29 7.89 1x6eA20 TYR 15 HA 0.03 0.17 0.79 -0.75 4.56 4.80 1x6eA20 TYR 15 HB2 0.08 0.23 0.12 -0.04 3.06 3.45 1x6eA20 TYR 15 HB3 0.10 -0.03 -0.05 -0.04 2.98 2.96 1x6eA20 TYR 15 HD2 0.05 -0.00 -0.07 -0.04 7.15 7.08 1x6eA20 TYR 15 HE2 0.03 0.02 -0.02 -0.04 6.85 6.84 1x6eA20 GLY 16 H 0.05 0.22 0.17 -0.55 8.43 8.32 1x6eA20 GLY 16 HA2 0.01 0.14 0.77 -0.51 4.01 4.42 1x6eA20 GLY 16 HA3 0.00 0.09 0.18 -0.51 4.01 3.77 1x6eA20 CYS 17 H 0.02 0.50 0.02 -0.55 8.50 8.50 1x6eA20 CYS 17 HA 0.13 0.14 0.74 -0.75 4.58 4.83 1x6eA20 CYS 17 HB2 0.35 0.13 0.08 -0.04 2.97 3.48 1x6eA20 CYS 17 HB3 0.17 -0.22 0.22 -0.04 2.97 3.10 1x6eA20 VAL 18 H 0.04 0.08 0.20 -0.55 8.24 8.01 1x6eA20 VAL 18 HA 0.01 0.29 0.79 -0.75 4.13 4.46 1x6eA20 VAL 18 HB -0.00 0.05 -0.01 -0.04 2.12 2.11 1x6eA20 VAL 18 HG13 -0.03 -0.03 0.02 -0.04 0.97 0.89 1x6eA20 VAL 18 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.88 1x6eA20 GLU 19 H -0.07 -0.05 0.14 -0.55 8.60 8.06 1x6eA20 GLU 19 HA -0.16 0.13 0.39 -0.75 4.29 3.89 1x6eA20 GLU 19 HB2 -0.78 -0.09 0.12 -0.04 2.09 1.30 1x6eA20 GLU 19 HB3 -1.21 0.10 0.04 -0.04 1.99 0.88 1x6eA20 GLU 19 HG2 -0.39 0.07 0.06 -0.04 2.34 2.04 1x6eA20 GLU 19 HG3 -0.24 -0.11 0.12 -0.04 2.34 2.08 1x6eA20 CYS 20 H 0.08 -0.24 -0.31 -0.55 8.50 7.49 1x6eA20 CYS 20 HA 0.08 0.29 0.83 -0.75 4.58 5.03 1x6eA20 CYS 20 HB2 0.14 0.06 -0.03 -0.04 2.97 3.10 1x6eA20 CYS 20 HB3 0.31 0.08 -0.14 -0.04 2.97 3.18 1x6eA20 GLY 21 H 0.12 -0.26 -0.04 -0.55 8.43 7.70 1x6eA20 GLY 21 HA2 0.01 0.39 0.27 -0.51 4.01 4.17 1x6eA20 GLY 21 HA3 0.01 0.26 0.90 -0.51 4.01 4.66 1x6eA20 LYS 22 H 0.07 -0.19 0.12 -0.55 8.42 7.87 1x6eA20 LYS 22 HA -0.22 0.15 0.59 -0.75 4.32 4.09 1x6eA20 LYS 22 HB2 -0.19 -0.10 0.12 -0.04 1.87 1.66 1x6eA20 LYS 22 HB3 -0.81 0.09 -0.06 -0.04 1.79 0.96 1x6eA20 LYS 22 HG2 -0.14 0.06 -0.01 -0.04 1.46 1.33 1x6eA20 LYS 22 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.40 1x6eA20 LYS 22 HD2 -0.13 -0.00 -0.02 -0.04 1.69 1.50 1x6eA20 LYS 22 HD3 -0.19 0.03 -0.01 -0.04 1.68 1.48 1x6eA20 LYS 22 HE2 0.09 -0.00 -0.03 -0.04 2.99 3.01 1x6eA20 LYS 22 HE3 0.09 0.02 -0.02 -0.04 2.99 3.04 1x6eA20 ALA 23 H -0.43 0.17 0.24 -0.55 8.40 7.84 1x6eA20 ALA 23 HA -0.22 0.16 0.95 -0.75 4.34 4.48 1x6eA20 ALA 23 HB3 -0.13 0.00 0.12 -0.04 1.41 1.36 1x6eA20 PHE 24 H 0.04 0.45 0.11 -0.55 8.34 8.39 1x6eA20 PHE 24 HA -0.02 0.18 0.78 -0.75 4.62 4.81 1x6eA20 PHE 24 HB2 -0.02 -0.03 -0.06 -0.04 3.15 3.00 1x6eA20 PHE 24 HB3 -0.04 -0.04 0.02 -0.04 3.06 2.96 1x6eA20 PHE 24 HD2 -0.03 -0.04 -0.13 -0.04 7.28 7.04 1x6eA20 PHE 24 HE2 -0.24 0.01 -0.12 -0.04 7.38 6.98 1x6eA20 PHE 24 HZ -0.84 0.01 -0.10 -0.04 7.32 6.36 1x6eA20 SER 25 H 0.13 0.24 0.11 -0.55 8.46 8.39 1x6eA20 SER 25 HA 0.08 0.13 0.61 -0.75 4.49 4.55 1x6eA20 SER 25 HB2 0.05 0.01 0.09 -0.04 3.95 4.06 1x6eA20 SER 25 HB3 0.04 0.01 0.09 -0.04 3.93 4.03 1x6eA20 ARG 26 H 0.06 0.07 -0.87 -0.55 8.46 7.17 1x6eA20 ARG 26 HA -0.10 0.17 0.67 -0.75 4.34 4.32 1x6eA20 ARG 26 HB2 -0.02 -0.01 -0.05 -0.04 1.90 1.77 1x6eA20 ARG 26 HB3 -0.08 -0.16 -0.02 -0.04 1.80 1.51 1x6eA20 ARG 26 HG2 -0.04 0.04 0.13 -0.04 1.67 1.76 1x6eA20 ARG 26 HG3 -0.01 0.13 -0.25 -0.04 1.67 1.50 1x6eA20 ARG 26 HD2 -0.01 0.07 -0.02 -0.04 3.22 3.22 1x6eA20 ARG 26 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1x6eA20 SER 27 H -0.34 0.27 0.09 -0.55 8.46 7.93 1x6eA20 SER 27 HA -0.65 0.08 0.35 -0.75 4.49 3.52 1x6eA20 SER 27 HB2 -0.25 0.06 0.05 -0.04 3.95 3.77 1x6eA20 SER 27 HB3 -0.58 0.08 0.13 -0.04 3.93 3.52 1x6eA20 SER 28 H -0.14 0.11 -0.19 -0.55 8.46 7.69 1x6eA20 SER 28 HA -0.08 0.08 0.33 -0.75 4.49 4.07 1x6eA20 SER 28 HB2 -0.08 -0.05 0.04 -0.04 3.95 3.82 1x6eA20 SER 28 HB3 -0.07 0.09 -0.07 -0.04 3.93 3.84 1x6eA20 ILE 29 H -0.13 0.07 -0.34 -0.55 8.25 7.30 1x6eA20 ILE 29 HA -0.22 0.08 0.32 -0.75 4.18 3.60 1x6eA20 ILE 29 HB -0.18 0.04 0.08 -0.04 1.89 1.80 1x6eA20 ILE 29 HG12 -0.10 0.06 -0.00 -0.04 1.49 1.41 1x6eA20 ILE 29 HG13 -0.08 -0.11 0.02 -0.04 1.21 1.00 1x6eA20 ILE 29 HG23 -0.47 0.01 -0.10 -0.04 0.93 0.32 1x6eA20 ILE 29 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.82 1x6eA20 LEU 30 H -0.19 0.40 -0.19 -0.55 8.37 7.85 1x6eA20 LEU 30 HA -0.38 0.04 0.29 -0.75 4.35 3.55 1x6eA20 LEU 30 HB2 0.36 -0.04 -0.03 -0.04 1.64 1.89 1x6eA20 LEU 30 HB3 0.05 0.12 0.15 -0.04 1.64 1.91 1x6eA20 LEU 30 HG 0.19 0.01 -0.33 -0.04 1.64 1.46 1x6eA20 LEU 30 HD13 0.44 -0.01 -0.18 -0.04 0.93 1.13 1x6eA20 LEU 30 HD23 0.36 0.01 -0.10 -0.04 0.89 1.11 1x6eA20 VAL 31 H -0.05 0.64 -0.01 -0.55 8.24 8.27 1x6eA20 VAL 31 HA 0.03 -0.00 0.36 -0.75 4.13 3.76 1x6eA20 VAL 31 HB -0.04 0.12 0.14 -0.04 2.12 2.29 1x6eA20 VAL 31 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 1x6eA20 VAL 31 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.89 1x6eA20 GLN 32 H -0.09 0.60 -0.23 -0.55 8.47 8.20 1x6eA20 GLN 32 HA -0.05 0.00 0.42 -0.75 4.36 3.98 1x6eA20 GLN 32 HB2 -0.12 0.15 0.09 -0.04 2.15 2.23 1x6eA20 GLN 32 HB3 -0.07 -0.03 0.07 -0.04 2.02 1.95 1x6eA20 GLN 32 HG2 -0.08 0.20 0.07 -0.04 2.40 2.56 1x6eA20 GLN 32 HG3 -0.07 -0.04 -0.03 -0.04 2.39 2.22 1x6eA20 GLN 32 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.85 1x6eA20 GLN 32 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.58 1x6eA20 HIS 33 H -0.05 0.47 -0.48 -0.55 8.41 7.81 1x6eA20 HIS 33 HA -0.06 0.10 0.70 -0.75 4.63 4.62 1x6eA20 HIS 33 HB2 -0.26 -0.01 0.05 -0.04 3.26 3.01 1x6eA20 HIS 33 HB3 -0.26 0.11 0.18 -0.04 3.20 3.18 1x6eA20 HIS 33 HD2 0.35 -0.01 -0.16 -0.04 6.97 7.10 1x6eA20 HIS 33 HE1 0.12 0.03 -0.01 -0.04 7.75 7.85 1x6eA20 GLN 34 H 0.03 0.49 -0.20 -0.55 8.47 8.25 1x6eA20 GLN 34 HA 0.11 0.06 0.73 -0.75 4.36 4.51 1x6eA20 GLN 34 HB2 0.04 0.17 0.15 -0.04 2.15 2.47 1x6eA20 GLN 34 HB3 0.04 -0.06 0.12 -0.04 2.02 2.08 1x6eA20 GLN 34 HG2 0.16 -0.13 -0.01 -0.04 2.40 2.38 1x6eA20 GLN 34 HG3 0.18 0.26 -0.18 -0.04 2.39 2.61 1x6eA20 GLN 34 HE21 0.06 -0.07 0.03 -0.04 6.97 6.96 1x6eA20 GLN 34 HE22 0.08 0.02 -0.00 -0.04 7.69 7.74 1x6eA20 ARG 35 H -0.02 0.29 -0.20 -0.55 8.46 7.97 1x6eA20 ARG 35 HA -0.01 0.12 0.70 -0.75 4.34 4.39 1x6eA20 ARG 35 HB2 -0.04 -0.03 0.08 -0.04 1.90 1.88 1x6eA20 ARG 35 HB3 -0.03 0.00 0.06 -0.04 1.80 1.80 1x6eA20 ARG 35 HG2 -0.04 0.04 0.14 -0.04 1.67 1.78 1x6eA20 ARG 35 HG3 -0.05 0.09 -0.07 -0.04 1.67 1.60 1x6eA20 ARG 35 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1x6eA20 ARG 35 HD3 -0.05 0.01 0.05 -0.04 3.22 3.19 1x6eA20 VAL 36 H -0.09 0.13 -0.38 -0.55 8.24 7.35 1x6eA20 VAL 36 HA -0.08 0.14 0.49 -0.75 4.13 3.92 1x6eA20 VAL 36 HB -0.13 0.03 0.07 -0.04 2.12 2.05 1x6eA20 VAL 36 HG13 -0.06 0.06 0.07 -0.04 0.97 0.99 1x6eA20 VAL 36 HG23 -0.33 -0.02 -0.03 -0.04 0.95 0.52 1x6eA20 HIS 37 H -0.02 0.06 -0.52 -0.55 8.41 7.39 1x6eA20 HIS 37 HA -0.08 0.10 0.37 -0.75 4.63 4.26 1x6eA20 HIS 37 HB2 -0.08 0.11 0.02 -0.04 3.26 3.28 1x6eA20 HIS 37 HB3 -0.05 -0.02 -0.05 -0.04 3.20 3.04 1x6eA20 HIS 37 HD2 -0.03 0.05 -0.01 -0.04 6.97 6.94 1x6eA20 HIS 37 HE1 0.01 -0.13 -0.01 -0.04 7.75 7.57 1x6eA20 THR 38 H 0.01 0.10 -0.56 -0.55 8.28 7.28 1x6eA20 THR 38 HA 0.00 -0.05 0.28 -0.75 4.39 3.86 1x6eA20 THR 38 HB -0.02 0.07 0.09 -0.04 4.32 4.43 1x6eA20 THR 38 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.02 1x6eA20 GLY 39 H -0.01 0.07 0.13 -0.55 8.43 8.08 1x6eA20 GLY 39 HA2 -0.03 0.30 0.78 -0.51 4.01 4.55 1x6eA20 GLY 39 HA3 -0.01 0.01 0.36 -0.51 4.01 3.85 1x6eA20 GLU 40 H -0.02 -0.04 -0.24 -0.55 8.60 7.74 1x6eA20 GLU 40 HA -0.01 0.24 0.89 -0.75 4.29 4.66 1x6eA20 GLU 40 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.05 1x6eA20 GLU 40 HB3 0.00 0.00 -0.01 -0.04 1.99 1.94 1x6eA20 GLU 40 HG2 0.00 0.07 -0.02 -0.04 2.34 2.35 1x6eA20 GLU 40 HG3 -0.01 -0.08 -0.10 -0.04 2.34 2.12 1x6eA20 LYS 41 H -0.03 -0.01 -0.18 -0.55 8.42 7.65 1x6eA20 LYS 41 HA 0.04 0.32 0.56 -0.75 4.32 4.49 1x6eA20 LYS 41 HB2 -0.05 0.06 -0.01 -0.04 1.87 1.82 1x6eA20 LYS 41 HB3 -0.00 -0.11 -0.49 -0.04 1.79 1.14 1x6eA20 LYS 41 HG2 -0.04 0.03 -0.19 -0.04 1.46 1.21 1x6eA20 LYS 41 HG3 0.01 0.00 -0.43 -0.04 1.46 1.00 1x6eA20 LYS 41 HD2 -0.03 0.03 -0.07 -0.04 1.69 1.58 1x6eA20 LYS 41 HD3 -0.02 -0.17 -0.04 -0.04 1.68 1.41 1x6eA20 LYS 41 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 1x6eA20 LYS 41 HE3 -0.05 0.08 -0.02 -0.04 2.99 2.96 1x6eA20 PRO 42 HA -0.12 0.22 0.35 -0.51 4.44 4.38 1x6eA20 PRO 42 HB2 -0.37 -0.03 -0.07 -0.04 2.28 1.77 1x6eA20 PRO 42 HB3 -0.19 0.09 0.01 -0.04 2.02 1.88 1x6eA20 PRO 42 HG2 -1.09 -0.07 0.04 -0.04 2.03 0.87 1x6eA20 PRO 42 HG3 -0.33 0.06 -0.03 -0.04 2.03 1.69 1x6eA20 PRO 42 HD2 -0.10 0.32 0.10 -0.04 3.68 3.95 1x6eA20 PRO 42 HD3 -0.11 0.04 -0.77 -0.04 3.65 2.77 1x6eA20 TYR 43 H -0.25 0.24 -0.14 -0.55 8.29 7.59 1x6eA20 TYR 43 HA 0.06 0.05 0.49 -0.75 4.56 4.40 1x6eA20 TYR 43 HB2 0.15 0.03 0.04 -0.04 3.06 3.23 1x6eA20 TYR 43 HB3 0.07 -0.02 -0.02 -0.04 2.98 2.97 1x6eA20 TYR 43 HD2 0.05 0.16 -0.19 -0.04 7.15 7.13 1x6eA20 TYR 43 HE2 0.02 0.11 0.08 -0.04 6.85 7.02 1x6eA20 LYS 44 H 0.14 0.20 0.27 -0.55 8.42 8.47 1x6eA20 LYS 44 HA 0.15 0.30 0.94 -0.75 4.32 4.96 1x6eA20 LYS 44 HB2 0.02 0.13 -0.06 -0.04 1.87 1.93 1x6eA20 LYS 44 HB3 0.05 0.01 0.01 -0.04 1.79 1.82 1x6eA20 LYS 44 HG2 0.05 -0.06 -0.01 -0.04 1.46 1.40 1x6eA20 LYS 44 HG3 -0.01 -0.08 -0.23 -0.04 1.46 1.10 1x6eA20 LYS 44 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.59 1x6eA20 LYS 44 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1x6eA20 LYS 44 HE2 0.02 0.09 -0.02 -0.04 2.99 3.04 1x6eA20 LYS 44 HE3 -0.01 -0.08 -0.07 -0.04 2.99 2.78 1x6eA20 CYS 45 H 0.19 0.24 0.29 -0.55 8.50 8.66 1x6eA20 CYS 45 HA 0.19 0.12 0.56 -0.75 4.58 4.70 1x6eA20 CYS 45 HB2 0.45 0.23 0.12 -0.04 2.97 3.72 1x6eA20 CYS 45 HB3 0.23 -0.26 0.12 -0.04 2.97 3.02 1x6eA20 LEU 46 H 0.13 0.03 0.21 -0.55 8.37 8.20 1x6eA20 LEU 46 HA 0.06 0.28 0.84 -0.75 4.35 4.77 1x6eA20 LEU 46 HB2 0.06 0.00 -0.01 -0.04 1.64 1.65 1x6eA20 LEU 46 HB3 0.04 0.05 0.05 -0.04 1.64 1.75 1x6eA20 LEU 46 HG 0.08 -0.07 -0.06 -0.04 1.64 1.55 1x6eA20 LEU 46 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 1x6eA20 LEU 46 HD23 0.05 0.03 -0.14 -0.04 0.89 0.80 1x6eA20 GLU 47 H 0.11 -0.11 0.15 -0.55 8.60 8.21 1x6eA20 GLU 47 HA 0.01 0.15 0.47 -0.75 4.29 4.17 1x6eA20 GLU 47 HB2 0.17 -0.05 0.18 -0.04 2.09 2.35 1x6eA20 GLU 47 HB3 -0.07 0.00 0.08 -0.04 1.99 1.96 1x6eA20 GLU 47 HG2 0.11 -0.00 0.02 -0.04 2.34 2.43 1x6eA20 GLU 47 HG3 -0.10 0.06 0.01 -0.04 2.34 2.26 1x6eA20 CYS 48 H 0.05 -0.19 -0.12 -0.55 8.50 7.69 1x6eA20 CYS 48 HA -0.05 0.27 0.86 -0.75 4.58 4.91 1x6eA20 CYS 48 HB2 -0.04 0.05 0.00 -0.04 2.97 2.94 1x6eA20 CYS 48 HB3 -0.28 0.01 -0.12 -0.04 2.97 2.54 1x6eA20 GLY 49 H 0.15 -0.16 -0.11 -0.55 8.43 7.76 1x6eA20 GLY 49 HA2 0.06 0.16 0.27 -0.51 4.01 3.99 1x6eA20 GLY 49 HA3 0.03 0.28 0.86 -0.51 4.01 4.67 1x6eA20 LYS 50 H 0.07 0.04 0.21 -0.55 8.42 8.18 1x6eA20 LYS 50 HA -0.17 0.09 0.50 -0.75 4.32 3.98 1x6eA20 LYS 50 HB2 -0.09 0.20 -0.19 -0.04 1.87 1.75 1x6eA20 LYS 50 HB3 -0.16 -0.08 -0.05 -0.04 1.79 1.46 1x6eA20 LYS 50 HG2 -0.73 -0.03 -0.06 -0.04 1.46 0.60 1x6eA20 LYS 50 HG3 -0.85 0.14 -0.00 -0.04 1.46 0.70 1x6eA20 LYS 50 HD2 -0.19 0.00 0.13 -0.04 1.69 1.59 1x6eA20 LYS 50 HD3 -0.12 0.01 0.05 -0.04 1.68 1.58 1x6eA20 LYS 50 HE2 -0.10 -0.01 0.02 -0.04 2.99 2.86 1x6eA20 LYS 50 HE3 -0.23 -0.02 0.01 -0.04 2.99 2.71 1x6eA20 ALA 51 H -0.31 0.13 0.16 -0.55 8.40 7.83 1x6eA20 ALA 51 HA -0.03 0.36 0.86 -0.75 4.34 4.77 1x6eA20 ALA 51 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 1x6eA20 PHE 52 H 0.20 0.75 0.19 -0.55 8.34 8.93 1x6eA20 PHE 52 HA 0.01 0.10 0.81 -0.75 4.62 4.79 1x6eA20 PHE 52 HB2 0.07 -0.01 -0.01 -0.04 3.15 3.17 1x6eA20 PHE 52 HB3 0.02 -0.11 0.03 -0.04 3.06 2.97 1x6eA20 PHE 52 HD2 -0.00 0.07 -0.16 -0.04 7.28 7.15 1x6eA20 PHE 52 HE2 -0.13 0.01 -0.10 -0.04 7.38 7.11 1x6eA20 PHE 52 HZ -1.29 -0.00 -0.11 -0.04 7.32 5.88 1x6eA20 SER 53 H 0.14 0.14 0.12 -0.55 8.46 8.32 1x6eA20 SER 53 HA 0.11 0.38 0.52 -0.75 4.49 4.75 1x6eA20 SER 53 HB2 0.06 0.01 0.04 -0.04 3.95 4.01 1x6eA20 SER 53 HB3 0.09 -0.08 0.15 -0.04 3.93 4.05 1x6eA20 GLN 54 H 0.17 0.04 -0.08 -0.55 8.47 8.05 1x6eA20 GLN 54 HA 0.16 0.30 0.98 -0.75 4.36 5.05 1x6eA20 GLN 54 HB2 0.02 -0.06 0.04 -0.04 2.15 2.12 1x6eA20 GLN 54 HB3 -0.02 -0.06 0.08 -0.04 2.02 1.98 1x6eA20 GLN 54 HG2 0.06 -0.03 -0.12 -0.04 2.40 2.27 1x6eA20 GLN 54 HG3 0.03 0.03 -0.02 -0.04 2.39 2.40 1x6eA20 GLN 54 HE21 0.05 -0.12 0.09 -0.04 6.97 6.94 1x6eA20 GLN 54 HE22 0.12 0.08 0.08 -0.04 7.69 7.93 1x6eA20 ASN 55 H -0.51 0.27 0.17 -0.55 8.53 7.91 1x6eA20 ASN 55 HA -0.56 0.12 0.43 -0.75 4.76 4.00 1x6eA20 ASN 55 HB2 -1.04 0.10 0.11 -0.04 2.88 2.01 1x6eA20 ASN 55 HB3 -0.52 0.01 0.18 -0.04 2.79 2.42 1x6eA20 ASN 55 HD21 -0.23 0.02 0.01 -0.04 7.03 6.78 1x6eA20 ASN 55 HD22 -0.14 0.04 -0.07 -0.04 7.74 7.53 1x6eA20 SER 56 H -0.18 0.13 -0.09 -0.55 8.46 7.78 1x6eA20 SER 56 HA -0.12 0.09 0.32 -0.75 4.49 4.02 1x6eA20 SER 56 HB2 -0.08 0.01 0.10 -0.04 3.95 3.94 1x6eA20 SER 56 HB3 -0.06 0.02 -0.05 -0.04 3.93 3.79 1x6eA20 GLY 57 H -0.12 0.15 -0.82 -0.55 8.43 7.09 1x6eA20 GLY 57 HA2 -0.10 0.14 0.60 -0.51 4.01 4.13 1x6eA20 GLY 57 HA3 -0.06 0.04 0.23 -0.51 4.01 3.71 1x6eA20 LEU 58 H -0.33 0.30 0.05 -0.55 8.37 7.84 1x6eA20 LEU 58 HA -2.05 0.08 0.30 -0.75 4.35 1.92 1x6eA20 LEU 58 HB2 -0.17 0.10 -0.05 -0.04 1.64 1.48 1x6eA20 LEU 58 HB3 -0.23 0.00 0.15 -0.04 1.64 1.52 1x6eA20 LEU 58 HG -0.13 -0.03 -0.52 -0.04 1.64 0.92 1x6eA20 LEU 58 HD13 0.15 -0.01 -0.31 -0.04 0.93 0.71 1x6eA20 LEU 58 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.75 1x6eA20 ILE 59 H -0.24 0.60 -0.21 -0.55 8.25 7.84 1x6eA20 ILE 59 HA -0.12 0.05 0.41 -0.75 4.18 3.76 1x6eA20 ILE 59 HB -0.12 0.08 0.04 -0.04 1.89 1.84 1x6eA20 ILE 59 HG12 -0.10 -0.01 -0.02 -0.04 1.49 1.33 1x6eA20 ILE 59 HG13 -0.16 0.17 -0.02 -0.04 1.21 1.16 1x6eA20 ILE 59 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.71 1x6eA20 ILE 59 HD13 -0.10 -0.02 -0.10 -0.04 0.88 0.63 1x6eA20 ASN 60 H -0.16 0.32 -0.23 -0.55 8.53 7.92 1x6eA20 ASN 60 HA -0.10 0.03 0.39 -0.75 4.76 4.32 1x6eA20 ASN 60 HB2 -0.08 0.05 0.17 -0.04 2.88 2.97 1x6eA20 ASN 60 HB3 -0.08 0.13 0.10 -0.04 2.79 2.89 1x6eA20 ASN 60 HD21 -0.03 -0.00 0.02 -0.04 7.03 6.98 1x6eA20 ASN 60 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.67 1x6eA20 HIS 61 H -0.17 0.25 -0.82 -0.55 8.41 7.13 1x6eA20 HIS 61 HA -0.13 0.13 0.67 -0.75 4.63 4.54 1x6eA20 HIS 61 HB2 -0.06 -0.01 0.01 -0.04 3.26 3.16 1x6eA20 HIS 61 HB3 -0.50 0.12 0.08 -0.04 3.20 2.85 1x6eA20 HIS 61 HD2 0.25 -0.04 -0.18 -0.04 6.97 6.96 1x6eA20 HIS 61 HE1 0.20 0.03 -0.02 -0.04 7.75 7.91 1x6eA20 GLN 62 H -0.15 0.45 -0.21 -0.55 8.47 8.01 1x6eA20 GLN 62 HA -0.22 0.08 0.87 -0.75 4.36 4.33 1x6eA20 GLN 62 HB2 -0.07 0.11 0.24 -0.04 2.15 2.39 1x6eA20 GLN 62 HB3 -0.00 -0.05 0.06 -0.04 2.02 1.98 1x6eA20 GLN 62 HG2 0.16 -0.19 0.06 -0.04 2.40 2.38 1x6eA20 GLN 62 HG3 0.04 0.32 -0.03 -0.04 2.39 2.68 1x6eA20 GLN 62 HE21 0.00 0.00 -0.05 -0.04 6.97 6.89 1x6eA20 GLN 62 HE22 -0.03 0.04 -0.00 -0.04 7.69 7.66 1x6eA20 ARG 63 H -0.16 0.58 0.15 -0.55 8.46 8.48 1x6eA20 ARG 63 HA -0.09 0.03 0.38 -0.75 4.34 3.91 1x6eA20 ARG 63 HB2 -0.07 0.02 0.05 -0.04 1.90 1.86 1x6eA20 ARG 63 HB3 -0.09 -0.01 0.08 -0.04 1.80 1.75 1x6eA20 ARG 63 HG2 -0.12 0.05 0.06 -0.04 1.67 1.62 1x6eA20 ARG 63 HG3 -0.11 0.08 -0.32 -0.04 1.67 1.28 1x6eA20 ARG 63 HD2 -0.06 0.01 -0.01 -0.04 3.22 3.12 1x6eA20 ARG 63 HD3 -0.06 0.00 -0.05 -0.04 3.22 3.07 1x6eA20 ILE 64 H -0.31 0.07 -0.63 -0.55 8.25 6.83 1x6eA20 ILE 64 HA -0.12 0.06 0.30 -0.75 4.18 3.67 1x6eA20 ILE 64 HB -0.13 -0.02 0.00 -0.04 1.89 1.70 1x6eA20 ILE 64 HG12 -1.30 -0.04 -0.13 -0.04 1.49 -0.02 1x6eA20 ILE 64 HG13 -0.18 0.04 -0.40 -0.04 1.21 0.62 1x6eA20 ILE 64 HG23 -0.21 -0.04 0.03 -0.04 0.93 0.66 1x6eA20 ILE 64 HD13 -0.26 0.02 -0.00 -0.04 0.88 0.59 1x6eA20 HIS 65 H -0.66 0.14 -0.34 -0.55 8.41 7.00 1x6eA20 HIS 65 HA -0.05 0.05 0.40 -0.75 4.63 4.27 1x6eA20 HIS 65 HB2 -0.04 -0.01 0.10 -0.04 3.26 3.28 1x6eA20 HIS 65 HB3 -0.03 -0.02 0.02 -0.04 3.20 3.13 1x6eA20 HIS 65 HD2 -0.03 -0.15 0.17 -0.04 6.97 6.91 1x6eA20 HIS 65 HE1 -0.33 -0.03 0.01 -0.04 7.75 7.35 1x6eA20 THR 66 H 0.01 0.27 -0.07 -0.55 8.28 7.93 1x6eA20 THR 66 HA 0.02 -0.09 0.31 -0.75 4.39 3.88 1x6eA20 THR 66 HB -0.00 -0.03 -0.01 -0.04 4.32 4.23 1x6eA20 THR 66 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 1x6eA20 SER 67 H 0.01 0.08 0.13 -0.55 8.46 8.13 1x6eA20 SER 67 HA -0.00 0.15 0.90 -0.75 4.49 4.79 1x6eA20 SER 67 HB2 0.01 0.25 0.01 -0.04 3.95 4.18 1x6eA20 SER 67 HB3 0.01 -0.08 0.25 -0.04 3.93 4.07 1x6eA20 GLY 68 H -0.00 0.21 -0.14 -0.55 8.43 7.94 1x6eA20 GLY 68 HA2 -0.00 0.07 0.45 -0.51 4.01 4.02 1x6eA20 GLY 68 HA3 -0.00 0.08 0.41 -0.51 4.01 3.98 1x6eA20 PRO 69 HA -0.01 0.10 0.37 -0.51 4.44 4.40 1x6eA20 PRO 69 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 1x6eA20 PRO 69 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1x6eA20 PRO 69 HG2 -0.00 0.03 -0.02 -0.04 2.03 1.99 1x6eA20 PRO 69 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 1x6eA20 PRO 69 HD2 -0.00 0.13 0.14 -0.04 3.68 3.91 1x6eA20 PRO 69 HD3 -0.00 0.13 0.09 -0.04 3.65 3.82 1x6eA20 SER 70 H -0.00 -0.01 -0.76 -0.55 8.46 7.14 1x6eA20 SER 70 HA -0.00 0.05 0.63 -0.75 4.49 4.42 1x6eA20 SER 70 HB2 -0.00 0.01 -0.00 -0.04 3.95 3.92 1x6eA20 SER 70 HB3 -0.00 0.06 -0.03 -0.04 3.93 3.92 1x6eA20 SER 71 H -0.00 0.08 0.14 -0.55 8.46 8.13 1x6eA20 SER 71 HA -0.00 0.04 0.34 -0.75 4.49 4.11 1x6eA20 SER 71 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 1x6eA20 SER 71 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 1x6eA20 GLY 72 H -0.00 0.15 0.09 -0.55 8.43 8.12 1x6eA20 GLY 72 HA2 0.00 0.13 0.37 -0.51 4.01 4.00 1x6eA20 GLY 72 HA3 0.00 0.12 0.15 -0.51 4.01 3.77