============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 10 0.900 -17.701 -4.954 2.394 -99.200 -91.000 PHE 22 1.000 8.722 -6.809 -3.514 -99.200 -91.000 PHE 39 1.000 -15.246 5.011 -0.109 -99.200 -91.000 TRP 43 1.040 -2.001 3.894 -1.253 -99.200 -91.000 TRP6 43 1.020 -1.595 1.585 -0.995 -99.200 -91.000 TYR 44 0.840 -2.439 8.093 6.390 -99.200 -91.000 HIS 65 0.900 -8.466 2.541 -4.211 -99.200 -91.000 PHE 80 1.000 4.596 1.214 1.487 -99.200 -91.000 PHE 90 1.000 -2.332 -2.124 9.188 -99.200 -91.000 PHE 91 1.000 -1.410 -4.117 1.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e6pA17 GLY 1 HA2 0.00 -0.02 0.20 -0.51 4.01 3.68 2e6pA17 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.62 2e6pA17 SER 2 H 0.00 0.18 0.03 -0.55 8.46 8.13 2e6pA17 SER 2 HA 0.00 0.04 0.63 -0.75 4.49 4.40 2e6pA17 SER 2 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2e6pA17 SER 2 HB3 -0.00 0.03 0.21 -0.04 3.93 4.13 2e6pA17 SER 3 H 0.00 0.19 0.16 -0.55 8.46 8.26 2e6pA17 SER 3 HA -0.00 0.23 0.89 -0.75 4.49 4.85 2e6pA17 SER 3 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 2e6pA17 SER 3 HB3 -0.00 0.02 -0.12 -0.04 3.93 3.78 2e6pA17 GLY 4 H 0.00 0.02 0.13 -0.55 8.43 8.03 2e6pA17 GLY 4 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 2e6pA17 GLY 4 HA3 -0.00 0.14 0.47 -0.51 4.01 4.11 2e6pA17 SER 5 H 0.00 0.03 0.09 -0.55 8.46 8.04 2e6pA17 SER 5 HA 0.00 0.10 0.38 -0.75 4.49 4.21 2e6pA17 SER 5 HB2 0.01 -0.03 0.12 -0.04 3.95 4.00 2e6pA17 SER 5 HB3 0.01 0.02 -0.10 -0.04 3.93 3.82 2e6pA17 SER 6 H -0.00 0.23 0.07 -0.55 8.46 8.21 2e6pA17 SER 6 HA 0.00 0.09 0.85 -0.75 4.49 4.67 2e6pA17 SER 6 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.90 2e6pA17 SER 6 HB3 -0.00 0.07 -0.12 -0.04 3.93 3.83 2e6pA17 GLY 7 H 0.01 0.12 -0.01 -0.55 8.43 8.01 2e6pA17 GLY 7 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 2e6pA17 GLY 7 HA3 0.01 0.18 0.64 -0.51 4.01 4.33 2e6pA17 PRO 8 HA -0.02 0.11 0.39 -0.51 4.44 4.42 2e6pA17 PRO 8 HB2 -0.05 0.05 -0.03 -0.04 2.28 2.21 2e6pA17 PRO 8 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 2e6pA17 PRO 8 HG2 0.06 -0.09 0.13 -0.04 2.03 2.09 2e6pA17 PRO 8 HG3 0.07 0.09 0.05 -0.04 2.03 2.20 2e6pA17 PRO 8 HD2 0.04 0.12 0.21 -0.04 3.68 4.00 2e6pA17 PRO 8 HD3 0.03 0.08 0.13 -0.04 3.65 3.85 2e6pA17 VAL 9 H 0.00 0.11 0.03 -0.55 8.24 7.84 2e6pA17 VAL 9 HA -0.14 0.27 0.82 -0.75 4.13 4.32 2e6pA17 VAL 9 HB -0.57 0.10 -0.16 -0.04 2.12 1.44 2e6pA17 VAL 9 HG13 0.15 -0.01 0.00 -0.04 0.97 1.07 2e6pA17 VAL 9 HG23 -0.17 0.01 -0.09 -0.04 0.95 0.66 2e6pA17 HIS 10 H -0.40 0.21 0.11 -0.55 8.41 7.79 2e6pA17 HIS 10 HA -0.00 0.08 0.89 -0.75 4.63 4.85 2e6pA17 HIS 10 HB2 -0.00 0.12 0.00 -0.04 3.26 3.34 2e6pA17 HIS 10 HB3 -0.01 0.04 -0.13 -0.04 3.20 3.06 2e6pA17 HIS 10 HD2 -0.00 0.10 -0.14 -0.04 6.97 6.89 2e6pA17 HIS 10 HE1 -0.03 0.06 0.02 -0.04 7.75 7.76 2e6pA17 ILE 11 H 0.06 0.09 0.12 -0.55 8.25 7.97 2e6pA17 ILE 11 HA 0.01 0.09 0.51 -0.75 4.18 4.02 2e6pA17 ILE 11 HB 0.04 0.03 0.03 -0.04 1.89 1.95 2e6pA17 ILE 11 HG12 0.02 0.11 -0.01 -0.04 1.49 1.57 2e6pA17 ILE 11 HG13 0.02 -0.16 -0.03 -0.04 1.21 1.00 2e6pA17 ILE 11 HG23 0.05 0.06 -0.10 -0.04 0.93 0.90 2e6pA17 ILE 11 HD13 -0.01 -0.01 -0.29 -0.04 0.88 0.54 2e6pA17 LEU 12 H 0.04 0.13 0.06 -0.55 8.37 8.05 2e6pA17 LEU 12 HA 0.07 0.22 0.87 -0.75 4.35 4.75 2e6pA17 LEU 12 HB2 0.04 -0.02 -0.05 -0.04 1.64 1.57 2e6pA17 LEU 12 HB3 0.05 0.00 0.02 -0.04 1.64 1.67 2e6pA17 LEU 12 HG -0.02 -0.11 -0.27 -0.04 1.64 1.20 2e6pA17 LEU 12 HD13 -0.00 0.08 -0.06 -0.04 0.93 0.90 2e6pA17 LEU 12 HD23 -0.00 0.08 -0.20 -0.04 0.89 0.73 2e6pA17 SER 13 H 0.07 0.01 0.16 -0.55 8.46 8.15 2e6pA17 SER 13 HA 0.07 -0.02 0.47 -0.75 4.49 4.25 2e6pA17 SER 13 HB2 0.07 -0.06 -0.05 -0.04 3.95 3.87 2e6pA17 SER 13 HB3 0.09 0.02 -0.07 -0.04 3.93 3.94 2e6pA17 PRO 14 HA 0.08 0.09 0.35 -0.51 4.44 4.45 2e6pA17 PRO 14 HB2 0.02 0.06 0.11 -0.04 2.28 2.43 2e6pA17 PRO 14 HB3 0.12 0.04 0.15 -0.04 2.02 2.28 2e6pA17 PRO 14 HG2 -0.15 -0.02 -0.06 -0.04 2.03 1.76 2e6pA17 PRO 14 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 2e6pA17 PRO 14 HD2 0.23 0.03 0.37 -0.04 3.68 4.26 2e6pA17 PRO 14 HD3 0.46 0.29 0.32 -0.04 3.65 4.67 2e6pA17 GLN 15 H 0.03 0.08 0.16 -0.55 8.47 8.21 2e6pA17 GLN 15 HA 0.03 0.24 0.69 -0.75 4.36 4.57 2e6pA17 GLN 15 HB2 0.02 -0.06 0.14 -0.04 2.15 2.21 2e6pA17 GLN 15 HB3 0.02 0.01 0.03 -0.04 2.02 2.03 2e6pA17 GLN 15 HG2 0.03 0.10 0.02 -0.04 2.40 2.51 2e6pA17 GLN 15 HG3 0.04 -0.02 -0.01 -0.04 2.39 2.35 2e6pA17 GLN 15 HE21 0.03 0.08 0.03 -0.04 6.97 7.07 2e6pA17 GLN 15 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 2e6pA17 ASP 16 H 0.01 0.06 0.14 -0.55 8.40 8.06 2e6pA17 ASP 16 HA -0.01 0.18 0.72 -0.75 4.63 4.76 2e6pA17 ASP 16 HB2 -0.02 -0.01 0.14 -0.04 2.71 2.77 2e6pA17 ASP 16 HB3 -0.01 0.08 0.01 -0.04 2.70 2.74 2e6pA17 LYS 17 H -0.03 0.09 0.16 -0.55 8.42 8.08 2e6pA17 LYS 17 HA -0.01 0.10 0.48 -0.75 4.32 4.14 2e6pA17 LYS 17 HB2 -0.08 -0.03 0.16 -0.04 1.87 1.88 2e6pA17 LYS 17 HB3 -0.03 -0.02 0.14 -0.04 1.79 1.83 2e6pA17 LYS 17 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 2e6pA17 LYS 17 HG3 0.02 0.13 -0.26 -0.04 1.46 1.32 2e6pA17 LYS 17 HD2 0.08 0.00 0.01 -0.04 1.69 1.75 2e6pA17 LYS 17 HD3 0.05 -0.07 -0.01 -0.04 1.68 1.61 2e6pA17 LYS 17 HE2 0.17 -0.11 -0.14 -0.04 2.99 2.87 2e6pA17 LYS 17 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 2e6pA17 VAL 18 H 0.01 0.26 0.37 -0.55 8.24 8.33 2e6pA17 VAL 18 HA 0.05 0.21 0.97 -0.75 4.13 4.62 2e6pA17 VAL 18 HB 0.13 -0.03 0.20 -0.04 2.12 2.38 2e6pA17 VAL 18 HG13 0.06 0.04 0.07 -0.04 0.97 1.10 2e6pA17 VAL 18 HG23 0.25 -0.05 0.06 -0.04 0.95 1.16 2e6pA17 SER 19 H 0.09 0.22 0.21 -0.55 8.46 8.43 2e6pA17 SER 19 HA 0.11 0.18 0.96 -0.75 4.49 4.99 2e6pA17 SER 19 HB2 0.05 -0.01 -0.16 -0.04 3.95 3.78 2e6pA17 SER 19 HB3 0.04 -0.01 0.07 -0.04 3.93 3.98 2e6pA17 LEU 20 H 0.12 0.75 0.35 -0.55 8.37 9.04 2e6pA17 LEU 20 HA -0.02 0.13 0.86 -0.75 4.35 4.57 2e6pA17 LEU 20 HB2 0.32 -0.01 -0.02 -0.04 1.64 1.88 2e6pA17 LEU 20 HB3 0.17 0.01 0.05 -0.04 1.64 1.83 2e6pA17 LEU 20 HG 0.17 -0.16 -0.66 -0.04 1.64 0.95 2e6pA17 LEU 20 HD13 0.24 -0.01 -0.13 -0.04 0.93 0.98 2e6pA17 LEU 20 HD23 0.09 0.00 0.04 -0.04 0.89 0.99 2e6pA17 THR 21 H -0.34 0.24 0.20 -0.55 8.28 7.83 2e6pA17 THR 21 HA 0.06 0.15 1.01 -0.75 4.39 4.85 2e6pA17 THR 21 HB -0.13 -0.03 0.05 -0.04 4.32 4.18 2e6pA17 THR 21 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.18 2e6pA17 PHE 22 H 0.18 0.82 0.39 -0.55 8.34 9.18 2e6pA17 PHE 22 HA -0.00 0.16 0.80 -0.75 4.62 4.83 2e6pA17 PHE 22 HB2 -0.01 -0.02 -0.15 -0.04 3.15 2.93 2e6pA17 PHE 22 HB3 -0.01 0.00 0.04 -0.04 3.06 3.05 2e6pA17 PHE 22 HD2 -0.01 -0.03 -0.20 -0.04 7.28 7.00 2e6pA17 PHE 22 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.24 2e6pA17 PHE 22 HZ -0.03 0.04 -0.03 -0.04 7.32 7.25 2e6pA17 THR 23 H 0.17 0.13 0.14 -0.55 8.28 8.17 2e6pA17 THR 23 HA 0.06 0.32 0.99 -0.75 4.39 5.01 2e6pA17 THR 23 HB 0.05 0.00 0.05 -0.04 4.32 4.38 2e6pA17 THR 23 HG23 0.03 0.08 0.07 -0.04 1.22 1.36 2e6pA17 THR 24 H 0.04 0.39 0.10 -0.55 8.28 8.26 2e6pA17 THR 24 HA 0.03 0.28 0.34 -0.75 4.39 4.28 2e6pA17 THR 24 HB 0.02 0.04 0.05 -0.04 4.32 4.39 2e6pA17 THR 24 HG23 0.01 -0.04 -0.01 -0.04 1.22 1.15 2e6pA17 SER 25 H 0.01 0.15 -0.01 -0.55 8.46 8.06 2e6pA17 SER 25 HA -0.01 -0.07 0.31 -0.75 4.49 3.98 2e6pA17 SER 25 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2e6pA17 SER 25 HB3 0.00 -0.05 -0.16 -0.04 3.93 3.68 2e6pA17 GLU 26 H -0.01 -0.04 0.04 -0.55 8.60 8.05 2e6pA17 GLU 26 HA 0.00 0.21 0.87 -0.75 4.29 4.62 2e6pA17 GLU 26 HB2 0.05 0.13 0.00 -0.04 2.09 2.23 2e6pA17 GLU 26 HB3 0.07 -0.12 0.09 -0.04 1.99 1.98 2e6pA17 GLU 26 HG2 0.03 0.24 -0.59 -0.04 2.34 1.98 2e6pA17 GLU 26 HG3 0.08 -0.22 -0.00 -0.04 2.34 2.15 2e6pA17 ARG 27 H -0.01 0.15 0.13 -0.55 8.46 8.18 2e6pA17 ARG 27 HA -0.10 0.47 1.02 -0.75 4.34 4.97 2e6pA17 ARG 27 HB2 -0.04 -0.00 0.07 -0.04 1.90 1.89 2e6pA17 ARG 27 HB3 -0.04 -0.04 0.18 -0.04 1.80 1.85 2e6pA17 ARG 27 HG2 -0.09 -0.03 -0.18 -0.04 1.67 1.33 2e6pA17 ARG 27 HG3 -0.08 0.08 -0.02 -0.04 1.67 1.62 2e6pA17 ARG 27 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.13 2e6pA17 ARG 27 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 2e6pA17 VAL 28 H -0.24 0.41 0.18 -0.55 8.24 8.04 2e6pA17 VAL 28 HA -0.64 0.15 0.83 -0.75 4.13 3.72 2e6pA17 VAL 28 HB -0.44 -0.01 0.02 -0.04 2.12 1.65 2e6pA17 VAL 28 HG13 -0.85 0.02 -0.24 -0.04 0.97 -0.15 2e6pA17 VAL 28 HG23 -0.83 0.01 -0.22 -0.04 0.95 -0.13 2e6pA17 VAL 29 H -0.28 0.22 0.12 -0.55 8.24 7.75 2e6pA17 VAL 29 HA -0.26 0.36 1.08 -0.75 4.13 4.55 2e6pA17 VAL 29 HB -0.09 -0.02 0.09 -0.04 2.12 2.06 2e6pA17 VAL 29 HG13 -0.11 0.04 -0.14 -0.04 0.97 0.72 2e6pA17 VAL 29 HG23 -0.12 0.02 -0.27 -0.04 0.95 0.54 2e6pA17 LEU 30 H -0.34 0.67 0.27 -0.55 8.37 8.42 2e6pA17 LEU 30 HA -0.20 0.15 0.63 -0.75 4.35 4.17 2e6pA17 LEU 30 HB2 -0.47 -0.21 0.12 -0.04 1.64 1.04 2e6pA17 LEU 30 HB3 -0.70 -0.03 0.15 -0.04 1.64 1.01 2e6pA17 LEU 30 HG -0.53 0.04 -0.09 -0.04 1.64 1.01 2e6pA17 LEU 30 HD13 -0.55 0.01 -0.06 -0.04 0.93 0.29 2e6pA17 LEU 30 HD23 -0.21 0.01 -0.11 -0.04 0.89 0.54 2e6pA17 THR 31 H -0.33 0.21 0.15 -0.55 8.28 7.76 2e6pA17 THR 31 HA 0.02 0.06 0.57 -0.75 4.39 4.29 2e6pA17 THR 31 HB 0.07 -0.04 -0.04 -0.04 4.32 4.28 2e6pA17 THR 31 HG23 0.06 -0.02 -0.11 -0.04 1.22 1.11 2e6pA17 CYS 32 H 0.14 0.20 0.10 -0.55 8.50 8.40 2e6pA17 CYS 32 HA 0.27 0.31 0.91 -0.75 4.58 5.32 2e6pA17 CYS 32 HB2 0.37 -0.06 -0.14 -0.04 2.97 3.09 2e6pA17 CYS 32 HB3 0.25 0.07 0.13 -0.04 2.97 3.38 2e6pA17 GLU 33 H 0.14 0.68 0.43 -0.55 8.60 9.30 2e6pA17 GLU 33 HA 0.09 0.28 1.04 -0.75 4.29 4.95 2e6pA17 GLU 33 HB2 0.07 -0.00 0.03 -0.04 2.09 2.15 2e6pA17 GLU 33 HB3 0.06 -0.27 0.17 -0.04 1.99 1.91 2e6pA17 GLU 33 HG2 0.02 0.02 0.09 -0.04 2.34 2.44 2e6pA17 GLU 33 HG3 0.04 0.40 0.36 -0.04 2.34 3.10 2e6pA17 LEU 34 H 0.05 0.56 0.23 -0.55 8.37 8.66 2e6pA17 LEU 34 HA -0.01 0.15 0.77 -0.75 4.35 4.52 2e6pA17 LEU 34 HB2 0.13 -0.04 -0.06 -0.04 1.64 1.64 2e6pA17 LEU 34 HB3 0.03 -0.11 0.07 -0.04 1.64 1.59 2e6pA17 LEU 34 HG 0.17 0.00 -0.51 -0.04 1.64 1.26 2e6pA17 LEU 34 HD13 0.16 0.02 -0.12 -0.04 0.93 0.94 2e6pA17 LEU 34 HD23 0.03 0.03 -0.06 -0.04 0.89 0.84 2e6pA17 SER 35 H -0.18 0.11 0.08 -0.55 8.46 7.92 2e6pA17 SER 35 HA -0.15 0.23 0.89 -0.75 4.49 4.71 2e6pA17 SER 35 HB2 -0.75 0.20 0.10 -0.04 3.95 3.46 2e6pA17 SER 35 HB3 -0.71 -0.19 0.21 -0.04 3.93 3.21 2e6pA17 ARG 36 H -0.08 0.06 -0.32 -0.55 8.46 7.56 2e6pA17 ARG 36 HA -0.12 0.16 0.72 -0.75 4.34 4.34 2e6pA17 ARG 36 HB2 -0.50 -0.14 -0.02 -0.04 1.90 1.20 2e6pA17 ARG 36 HB3 -0.43 0.10 -0.08 -0.04 1.80 1.34 2e6pA17 ARG 36 HG2 -0.23 0.13 0.14 -0.04 1.67 1.67 2e6pA17 ARG 36 HG3 -0.36 -0.07 -0.20 -0.04 1.67 0.99 2e6pA17 ARG 36 HD2 -0.82 -0.11 -0.20 -0.04 3.22 2.05 2e6pA17 ARG 36 HD3 -0.59 0.01 -0.07 -0.04 3.22 2.53 2e6pA17 VAL 37 H -0.02 0.19 0.05 -0.55 8.24 7.91 2e6pA17 VAL 37 HA 0.04 -0.17 0.54 -0.75 4.13 3.79 2e6pA17 VAL 37 HB 0.01 0.07 0.07 -0.04 2.12 2.23 2e6pA17 VAL 37 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 2e6pA17 VAL 37 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 2e6pA17 ASP 38 H 0.07 -0.02 0.18 -0.55 8.40 8.07 2e6pA17 ASP 38 HA 0.08 0.01 0.26 -0.75 4.63 4.23 2e6pA17 ASP 38 HB2 0.05 -0.07 -0.10 -0.04 2.71 2.55 2e6pA17 ASP 38 HB3 0.08 0.25 0.04 -0.04 2.70 3.02 2e6pA17 PHE 39 H 0.27 -0.00 -0.13 -0.55 8.34 7.92 2e6pA17 PHE 39 HA 0.04 0.23 0.84 -0.75 4.62 4.97 2e6pA17 PHE 39 HB2 0.04 0.12 -0.17 -0.04 3.15 3.10 2e6pA17 PHE 39 HB3 0.07 -0.08 0.03 -0.04 3.06 3.04 2e6pA17 PHE 39 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.17 2e6pA17 PHE 39 HE2 -0.01 -0.10 -0.06 -0.04 7.38 7.17 2e6pA17 PHE 39 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.16 2e6pA17 PRO 40 HA -0.04 0.04 0.37 -0.51 4.44 4.30 2e6pA17 PRO 40 HB2 -0.17 0.08 0.02 -0.04 2.28 2.17 2e6pA17 PRO 40 HB3 -0.09 0.00 0.08 -0.04 2.02 1.98 2e6pA17 PRO 40 HG2 -0.48 0.05 -0.01 -0.04 2.03 1.55 2e6pA17 PRO 40 HG3 -0.18 0.03 0.05 -0.04 2.03 1.89 2e6pA17 PRO 40 HD2 -0.74 0.06 0.20 -0.04 3.68 3.16 2e6pA17 PRO 40 HD3 -0.08 0.24 0.16 -0.04 3.65 3.93 2e6pA17 ALA 41 H -0.12 0.22 0.20 -0.55 8.40 8.16 2e6pA17 ALA 41 HA -0.21 0.24 0.53 -0.75 4.34 4.14 2e6pA17 ALA 41 HB3 -0.40 0.01 -0.19 -0.04 1.41 0.79 2e6pA17 THR 42 H -0.19 0.53 0.09 -0.55 8.28 8.16 2e6pA17 THR 42 HA -0.02 0.09 0.76 -0.75 4.39 4.46 2e6pA17 THR 42 HB 0.13 0.01 0.01 -0.04 4.32 4.43 2e6pA17 THR 42 HG23 -0.41 -0.04 -0.02 -0.04 1.22 0.70 2e6pA17 TRP 43 H 0.15 0.18 0.13 -0.55 7.97 7.87 2e6pA17 TRP 43 HA 0.03 0.30 1.02 -0.75 4.62 5.22 2e6pA17 TRP 43 HB2 -0.03 -0.05 0.11 -0.04 3.23 3.22 2e6pA17 TRP 43 HB3 0.07 0.05 -0.03 -0.04 3.23 3.27 2e6pA17 TRP 43 HD1 -0.01 -0.01 -0.14 -0.04 7.22 7.02 2e6pA17 TRP 43 HE1 0.05 0.05 -0.23 -0.04 10.20 10.03 2e6pA17 TRP 43 HE3 0.27 0.06 -0.13 -0.04 7.59 7.75 2e6pA17 TRP 43 HZ2 0.02 0.03 -0.66 -0.04 7.44 6.80 2e6pA17 TRP 43 HZ3 0.00 0.01 -0.19 -0.04 7.13 6.90 2e6pA17 TRP 43 HH2 -0.28 -0.00 -0.18 -0.04 7.19 6.69 2e6pA17 TYR 44 H 0.21 0.67 0.34 -0.55 8.29 8.96 2e6pA17 TYR 44 HA 0.01 0.16 0.88 -0.75 4.56 4.86 2e6pA17 TYR 44 HB2 -0.07 -0.04 -0.02 -0.04 3.06 2.89 2e6pA17 TYR 44 HB3 -0.04 -0.08 -0.19 -0.04 2.98 2.63 2e6pA17 TYR 44 HD2 -0.05 -0.05 -0.27 -0.04 7.15 6.73 2e6pA17 TYR 44 HE2 -0.04 0.05 -0.09 -0.04 6.85 6.73 2e6pA17 LYS 45 H 0.02 0.71 0.12 -0.55 8.42 8.72 2e6pA17 LYS 45 HA -0.19 0.33 1.07 -0.75 4.32 4.77 2e6pA17 LYS 45 HB2 -0.49 -0.05 -0.15 -0.04 1.87 1.14 2e6pA17 LYS 45 HB3 -0.19 0.06 0.04 -0.04 1.79 1.67 2e6pA17 LYS 45 HG2 -0.24 -0.04 -0.14 -0.04 1.46 1.01 2e6pA17 LYS 45 HG3 -0.96 0.04 -0.14 -0.04 1.46 0.35 2e6pA17 LYS 45 HD2 -0.35 -0.04 -0.12 -0.04 1.69 1.14 2e6pA17 LYS 45 HD3 -0.16 -0.05 -0.12 -0.04 1.68 1.31 2e6pA17 LYS 45 HE2 -0.07 -0.09 -0.15 -0.04 2.99 2.64 2e6pA17 LYS 45 HE3 0.00 0.26 -0.29 -0.04 2.99 2.92 2e6pA17 ASP 46 H -0.04 0.42 0.21 -0.55 8.40 8.45 2e6pA17 ASP 46 HA 0.03 -0.01 0.35 -0.75 4.63 4.24 2e6pA17 ASP 46 HB2 -0.02 0.16 -0.16 -0.04 2.71 2.65 2e6pA17 ASP 46 HB3 0.01 0.01 0.21 -0.04 2.70 2.88 2e6pA17 GLY 47 H 0.04 0.00 -0.41 -0.55 8.43 7.52 2e6pA17 GLY 47 HA2 0.03 -0.05 0.16 -0.51 4.01 3.64 2e6pA17 GLY 47 HA3 0.03 0.09 0.39 -0.51 4.01 4.01 2e6pA17 GLN 48 H 0.09 0.06 -0.37 -0.55 8.47 7.71 2e6pA17 GLN 48 HA 0.11 0.05 0.69 -0.75 4.36 4.46 2e6pA17 GLN 48 HB2 0.01 0.11 0.03 -0.04 2.15 2.26 2e6pA17 GLN 48 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.99 2e6pA17 GLN 48 HG2 0.03 0.16 -0.08 -0.04 2.40 2.47 2e6pA17 GLN 48 HG3 0.02 0.20 -0.44 -0.04 2.39 2.13 2e6pA17 GLN 48 HE21 0.01 0.07 -0.03 -0.04 6.97 6.97 2e6pA17 GLN 48 HE22 0.01 -0.07 -0.02 -0.04 7.69 7.56 2e6pA17 LYS 49 H 0.17 0.13 0.07 -0.55 8.42 8.24 2e6pA17 LYS 49 HA -0.60 -0.01 0.48 -0.75 4.32 3.44 2e6pA17 LYS 49 HB2 -0.13 -0.05 0.11 -0.04 1.87 1.75 2e6pA17 LYS 49 HB3 -0.09 0.01 0.10 -0.04 1.79 1.76 2e6pA17 LYS 49 HG2 -0.25 0.29 -0.03 -0.04 1.46 1.43 2e6pA17 LYS 49 HG3 -0.84 -0.06 0.01 -0.04 1.46 0.54 2e6pA17 LYS 49 HD2 -0.15 -0.02 0.00 -0.04 1.69 1.49 2e6pA17 LYS 49 HD3 -0.07 -0.04 -0.00 -0.04 1.68 1.52 2e6pA17 LYS 49 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 2e6pA17 LYS 49 HE3 -0.08 0.12 -0.03 -0.04 2.99 2.96 2e6pA17 VAL 50 H -0.19 0.49 0.41 -0.55 8.24 8.40 2e6pA17 VAL 50 HA -0.05 0.13 0.53 -0.75 4.13 3.98 2e6pA17 VAL 50 HB -0.02 -0.08 0.03 -0.04 2.12 2.01 2e6pA17 VAL 50 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.79 2e6pA17 VAL 50 HG23 0.05 -0.04 -0.05 -0.04 0.95 0.86 2e6pA17 GLU 51 H -0.03 0.15 0.04 -0.55 8.60 8.21 2e6pA17 GLU 51 HA -0.03 0.15 0.90 -0.75 4.29 4.56 2e6pA17 GLU 51 HB2 -0.02 -0.05 0.13 -0.04 2.09 2.10 2e6pA17 GLU 51 HB3 -0.02 0.05 0.03 -0.04 1.99 2.01 2e6pA17 GLU 51 HG2 -0.03 0.05 -0.11 -0.04 2.34 2.21 2e6pA17 GLU 51 HG3 -0.03 0.03 -0.41 -0.04 2.34 1.88 2e6pA17 GLU 52 H -0.02 0.13 0.04 -0.55 8.60 8.19 2e6pA17 GLU 52 HA -0.04 0.06 0.37 -0.75 4.29 3.92 2e6pA17 GLU 52 HB2 -0.02 -0.04 0.15 -0.04 2.09 2.14 2e6pA17 GLU 52 HB3 -0.03 0.04 0.03 -0.04 1.99 1.99 2e6pA17 GLU 52 HG2 -0.05 0.03 0.04 -0.04 2.34 2.31 2e6pA17 GLU 52 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 2e6pA17 SER 53 H -0.04 0.71 0.46 -0.55 8.46 9.04 2e6pA17 SER 53 HA -0.03 0.12 0.55 -0.75 4.49 4.38 2e6pA17 SER 53 HB2 -0.02 0.35 -0.22 -0.04 3.95 4.01 2e6pA17 SER 53 HB3 -0.03 -0.21 0.07 -0.04 3.93 3.71 2e6pA17 GLU 54 H -0.02 0.19 0.18 -0.55 8.60 8.40 2e6pA17 GLU 54 HA -0.03 0.12 0.39 -0.75 4.29 4.01 2e6pA17 GLU 54 HB2 -0.02 0.04 0.13 -0.04 2.09 2.20 2e6pA17 GLU 54 HB3 -0.02 -0.03 0.16 -0.04 1.99 2.06 2e6pA17 GLU 54 HG2 -0.02 -0.01 -0.19 -0.04 2.34 2.08 2e6pA17 GLU 54 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.28 2e6pA17 LEU 55 H -0.03 0.05 -0.19 -0.55 8.37 7.66 2e6pA17 LEU 55 HA -0.04 0.12 0.69 -0.75 4.35 4.37 2e6pA17 LEU 55 HB2 -0.02 0.02 0.02 -0.04 1.64 1.62 2e6pA17 LEU 55 HB3 -0.03 0.03 0.16 -0.04 1.64 1.77 2e6pA17 LEU 55 HG -0.02 -0.09 -0.02 -0.04 1.64 1.47 2e6pA17 LEU 55 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2e6pA17 LEU 55 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 2e6pA17 LEU 56 H -0.05 0.13 -0.60 -0.55 8.37 7.31 2e6pA17 LEU 56 HA -0.09 0.26 0.97 -0.75 4.35 4.74 2e6pA17 LEU 56 HB2 -0.03 -0.02 -0.14 -0.04 1.64 1.40 2e6pA17 LEU 56 HB3 -0.05 -0.20 0.16 -0.04 1.64 1.52 2e6pA17 LEU 56 HG -0.05 0.11 -0.02 -0.04 1.64 1.63 2e6pA17 LEU 56 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.73 2e6pA17 LEU 56 HD23 -0.10 -0.02 -0.33 -0.04 0.89 0.41 2e6pA17 VAL 57 H -0.13 0.56 0.19 -0.55 8.24 8.30 2e6pA17 VAL 57 HA -0.09 0.14 0.91 -0.75 4.13 4.34 2e6pA17 VAL 57 HB -0.13 -0.05 0.04 -0.04 2.12 1.94 2e6pA17 VAL 57 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.74 2e6pA17 VAL 57 HG23 -0.07 0.03 -0.16 -0.04 0.95 0.70 2e6pA17 VAL 58 H -0.08 0.22 0.15 -0.55 8.24 7.97 2e6pA17 VAL 58 HA -0.23 0.17 1.06 -0.75 4.13 4.38 2e6pA17 VAL 58 HB -0.03 -0.02 0.13 -0.04 2.12 2.15 2e6pA17 VAL 58 HG13 0.10 0.01 -0.15 -0.04 0.97 0.89 2e6pA17 VAL 58 HG23 -0.24 -0.02 -0.26 -0.04 0.95 0.39 2e6pA17 LYS 59 H -0.09 0.41 0.23 -0.55 8.42 8.43 2e6pA17 LYS 59 HA -0.01 0.15 0.88 -0.75 4.32 4.58 2e6pA17 LYS 59 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 2e6pA17 LYS 59 HB3 -0.03 0.03 0.04 -0.04 1.79 1.79 2e6pA17 LYS 59 HG2 -0.07 -0.11 -0.24 -0.04 1.46 1.00 2e6pA17 LYS 59 HG3 -0.06 0.02 -0.10 -0.04 1.46 1.27 2e6pA17 LYS 59 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.64 2e6pA17 LYS 59 HD3 -0.04 0.03 -0.11 -0.04 1.68 1.52 2e6pA17 LYS 59 HE2 -0.05 -0.02 -0.10 -0.04 2.99 2.77 2e6pA17 LYS 59 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 2e6pA17 MET 60 H 0.00 0.19 0.21 -0.55 8.47 8.33 2e6pA17 MET 60 HA -0.06 0.25 1.01 -0.75 4.52 4.96 2e6pA17 MET 60 HB2 0.13 0.05 -0.11 -0.04 2.15 2.18 2e6pA17 MET 60 HB3 0.03 -0.03 0.04 -0.04 2.03 2.03 2e6pA17 MET 60 HG2 -0.07 -0.00 -0.23 -0.04 2.63 2.28 2e6pA17 MET 60 HG3 -0.01 0.06 0.00 -0.04 2.56 2.57 2e6pA17 MET 60 HE3 0.03 -0.04 -0.13 -0.04 2.10 1.92 2e6pA17 ASP 61 H -0.30 0.52 0.32 -0.55 8.40 8.39 2e6pA17 ASP 61 HA -0.05 0.05 0.59 -0.75 4.63 4.46 2e6pA17 ASP 61 HB2 -0.07 0.04 -0.19 -0.04 2.71 2.45 2e6pA17 ASP 61 HB3 -0.04 0.03 -0.06 -0.04 2.70 2.58 2e6pA17 GLY 62 H -0.03 0.17 0.12 -0.55 8.43 8.14 2e6pA17 GLY 62 HA2 -0.01 -0.20 0.45 -0.51 4.01 3.75 2e6pA17 GLY 62 HA3 -0.01 0.09 0.38 -0.51 4.01 3.96 2e6pA17 ARG 63 H 0.02 -0.05 0.30 -0.55 8.46 8.17 2e6pA17 ARG 63 HA 0.07 0.02 0.28 -0.75 4.34 3.95 2e6pA17 ARG 63 HB2 0.00 0.16 -0.22 -0.04 1.90 1.80 2e6pA17 ARG 63 HB3 0.01 0.17 0.27 -0.04 1.80 2.20 2e6pA17 ARG 63 HG2 -0.01 -0.25 -0.56 -0.04 1.67 0.81 2e6pA17 ARG 63 HG3 0.00 -0.13 -0.43 -0.04 1.67 1.07 2e6pA17 ARG 63 HD2 -0.01 0.03 -0.12 -0.04 3.22 3.08 2e6pA17 ARG 63 HD3 -0.04 0.24 -0.01 -0.04 3.22 3.37 2e6pA17 LYS 64 H -0.19 0.51 -0.03 -0.55 8.42 8.16 2e6pA17 LYS 64 HA 0.04 0.22 0.79 -0.75 4.32 4.61 2e6pA17 LYS 64 HB2 -0.06 -0.15 -0.23 -0.04 1.87 1.40 2e6pA17 LYS 64 HB3 -0.01 -0.03 -0.09 -0.04 1.79 1.62 2e6pA17 LYS 64 HG2 0.02 0.03 0.11 -0.04 1.46 1.57 2e6pA17 LYS 64 HG3 -0.01 0.23 -0.60 -0.04 1.46 1.04 2e6pA17 LYS 64 HD2 -0.01 -0.04 -0.12 -0.04 1.69 1.47 2e6pA17 LYS 64 HD3 0.00 -0.05 -0.10 -0.04 1.68 1.49 2e6pA17 LYS 64 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2e6pA17 LYS 64 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2e6pA17 HIS 65 H 0.18 0.72 0.17 -0.55 8.41 8.94 2e6pA17 HIS 65 HA 0.17 0.21 0.96 -0.75 4.63 5.20 2e6pA17 HIS 65 HB2 0.12 -0.05 -0.02 -0.04 3.26 3.28 2e6pA17 HIS 65 HB3 0.35 0.03 -0.08 -0.04 3.20 3.46 2e6pA17 HIS 65 HD2 0.15 0.04 -0.04 -0.04 6.97 7.08 2e6pA17 HIS 65 HE1 0.10 -0.00 -0.01 -0.04 7.75 7.80 2e6pA17 ARG 66 H 0.17 0.41 0.12 -0.55 8.46 8.61 2e6pA17 ARG 66 HA 0.16 0.08 0.66 -0.75 4.34 4.49 2e6pA17 ARG 66 HB2 -0.09 0.26 -0.11 -0.04 1.90 1.92 2e6pA17 ARG 66 HB3 0.02 -0.08 -0.13 -0.04 1.80 1.57 2e6pA17 ARG 66 HG2 0.00 -0.03 -0.19 -0.04 1.67 1.42 2e6pA17 ARG 66 HG3 -0.03 -0.06 -0.07 -0.04 1.67 1.46 2e6pA17 ARG 66 HD2 -0.08 0.05 -0.18 -0.04 3.22 2.97 2e6pA17 ARG 66 HD3 -0.03 0.02 -0.10 -0.04 3.22 3.07 2e6pA17 LEU 67 H -0.46 0.09 0.06 -0.55 8.37 7.50 2e6pA17 LEU 67 HA -0.53 0.22 1.10 -0.75 4.35 4.38 2e6pA17 LEU 67 HB2 -2.09 -0.05 -0.07 -0.04 1.64 -0.62 2e6pA17 LEU 67 HB3 -0.88 -0.04 -0.01 -0.04 1.64 0.66 2e6pA17 LEU 67 HG -0.76 0.05 0.05 -0.04 1.64 0.94 2e6pA17 LEU 67 HD13 -0.59 -0.02 -0.11 -0.04 0.93 0.17 2e6pA17 LEU 67 HD23 -0.34 0.05 -0.09 -0.04 0.89 0.47 2e6pA17 ILE 68 H -0.30 0.68 0.34 -0.55 8.25 8.42 2e6pA17 ILE 68 HA -0.26 0.36 1.16 -0.75 4.18 4.69 2e6pA17 ILE 68 HB -0.15 -0.05 0.00 -0.04 1.89 1.65 2e6pA17 ILE 68 HG12 -0.13 0.04 -0.09 -0.04 1.49 1.26 2e6pA17 ILE 68 HG13 -0.17 -0.06 -0.47 -0.04 1.21 0.47 2e6pA17 ILE 68 HG23 -0.12 -0.00 -0.20 -0.04 0.93 0.56 2e6pA17 ILE 68 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.60 2e6pA17 LEU 69 H -0.20 0.46 0.23 -0.55 8.37 8.31 2e6pA17 LEU 69 HA -0.13 0.24 0.87 -0.75 4.35 4.57 2e6pA17 LEU 69 HB2 -0.23 -0.09 0.10 -0.04 1.64 1.39 2e6pA17 LEU 69 HB3 -0.13 -0.04 -0.09 -0.04 1.64 1.35 2e6pA17 LEU 69 HG -0.24 -0.01 -0.50 -0.04 1.64 0.85 2e6pA17 LEU 69 HD13 -0.18 -0.03 -0.11 -0.04 0.93 0.56 2e6pA17 LEU 69 HD23 -0.07 -0.01 0.18 -0.04 0.89 0.96 2e6pA17 PRO 70 HA -0.06 0.06 0.45 -0.51 4.44 4.38 2e6pA17 PRO 70 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.19 2e6pA17 PRO 70 HB3 -0.05 0.02 0.09 -0.04 2.02 2.03 2e6pA17 PRO 70 HG2 -0.05 -0.09 0.19 -0.04 2.03 2.04 2e6pA17 PRO 70 HG3 -0.05 0.40 0.22 -0.04 2.03 2.56 2e6pA17 PRO 70 HD2 -0.08 0.41 0.23 -0.04 3.68 4.20 2e6pA17 PRO 70 HD3 -0.08 0.11 0.00 -0.04 3.65 3.63 2e6pA17 GLU 71 H -0.06 0.18 -0.06 -0.55 8.60 8.11 2e6pA17 GLU 71 HA -0.03 0.23 0.90 -0.75 4.29 4.62 2e6pA17 GLU 71 HB2 -0.03 0.02 -0.08 -0.04 2.09 1.96 2e6pA17 GLU 71 HB3 -0.02 -0.04 0.21 -0.04 1.99 2.09 2e6pA17 GLU 71 HG2 -0.01 -0.10 -0.10 -0.04 2.34 2.09 2e6pA17 GLU 71 HG3 -0.02 0.07 0.03 -0.04 2.34 2.39 2e6pA17 ALA 72 H -0.05 0.49 0.05 -0.55 8.40 8.35 2e6pA17 ALA 72 HA -0.05 0.09 0.55 -0.75 4.34 4.18 2e6pA17 ALA 72 HB3 -0.08 0.02 -0.03 -0.04 1.41 1.28 2e6pA17 LYS 73 H -0.00 0.31 0.24 -0.55 8.42 8.41 2e6pA17 LYS 73 HA 0.01 0.10 0.58 -0.75 4.32 4.26 2e6pA17 LYS 73 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 2e6pA17 LYS 73 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 2e6pA17 LYS 73 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 2e6pA17 LYS 73 HG3 -0.00 0.18 -0.01 -0.04 1.46 1.58 2e6pA17 LYS 73 HD2 -0.00 0.00 0.05 -0.04 1.69 1.71 2e6pA17 LYS 73 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 2e6pA17 LYS 73 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 2e6pA17 LYS 73 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 2e6pA17 VAL 74 H 0.02 0.17 0.15 -0.55 8.24 8.03 2e6pA17 VAL 74 HA 0.04 0.21 0.38 -0.75 4.13 4.00 2e6pA17 VAL 74 HB 0.02 -0.05 0.11 -0.04 2.12 2.17 2e6pA17 VAL 74 HG13 0.03 0.04 -0.01 -0.04 0.97 0.99 2e6pA17 VAL 74 HG23 0.02 0.00 0.09 -0.04 0.95 1.02 2e6pA17 GLN 75 H 0.02 -0.01 -0.23 -0.55 8.47 7.71 2e6pA17 GLN 75 HA 0.03 0.14 0.41 -0.75 4.36 4.19 2e6pA17 GLN 75 HB2 0.02 -0.08 0.03 -0.04 2.15 2.08 2e6pA17 GLN 75 HB3 0.02 0.08 -0.02 -0.04 2.02 2.06 2e6pA17 GLN 75 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 2e6pA17 GLN 75 HG3 0.02 -0.10 0.04 -0.04 2.39 2.30 2e6pA17 GLN 75 HE21 0.01 -0.04 0.03 -0.04 6.97 6.92 2e6pA17 GLN 75 HE22 0.01 0.03 0.02 -0.04 7.69 7.70 2e6pA17 ASP 76 H 0.04 -0.03 -0.31 -0.55 8.40 7.54 2e6pA17 ASP 76 HA 0.09 0.01 0.23 -0.75 4.63 4.20 2e6pA17 ASP 76 HB2 0.03 0.20 -0.08 -0.04 2.71 2.82 2e6pA17 ASP 76 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.66 2e6pA17 SER 77 H 0.07 0.18 -0.85 -0.55 8.46 7.32 2e6pA17 SER 77 HA 0.15 -0.11 0.20 -0.75 4.49 3.98 2e6pA17 SER 77 HB2 0.10 -0.05 0.13 -0.04 3.95 4.09 2e6pA17 SER 77 HB3 0.08 -0.09 0.17 -0.04 3.93 4.05 2e6pA17 GLY 78 H 0.21 0.24 0.25 -0.55 8.43 8.58 2e6pA17 GLY 78 HA2 0.10 -0.03 0.38 -0.51 4.01 3.95 2e6pA17 GLY 78 HA3 0.07 0.18 0.61 -0.51 4.01 4.36 2e6pA17 GLU 79 H 0.09 0.10 0.22 -0.55 8.60 8.46 2e6pA17 GLU 79 HA 0.27 0.15 0.71 -0.75 4.29 4.66 2e6pA17 GLU 79 HB2 0.16 0.03 0.11 -0.04 2.09 2.36 2e6pA17 GLU 79 HB3 0.14 -0.09 0.19 -0.04 1.99 2.18 2e6pA17 GLU 79 HG2 0.38 -0.00 -0.07 -0.04 2.34 2.60 2e6pA17 GLU 79 HG3 0.28 0.01 -0.36 -0.04 2.34 2.23 2e6pA17 PHE 80 H 0.48 0.50 0.39 -0.55 8.34 9.16 2e6pA17 PHE 80 HA 0.21 0.24 1.06 -0.75 4.62 5.39 2e6pA17 PHE 80 HB2 0.34 0.07 0.25 -0.04 3.15 3.77 2e6pA17 PHE 80 HB3 0.50 -0.02 -0.01 -0.04 3.06 3.49 2e6pA17 PHE 80 HD2 0.18 0.08 -0.08 -0.04 7.28 7.42 2e6pA17 PHE 80 HE2 -0.04 0.11 -0.10 -0.04 7.38 7.32 2e6pA17 PHE 80 HZ -0.05 -0.00 -0.09 -0.04 7.32 7.14 2e6pA17 GLU 81 H 0.16 0.81 0.42 -0.55 8.60 9.45 2e6pA17 GLU 81 HA -0.26 0.46 1.05 -0.75 4.29 4.79 2e6pA17 GLU 81 HB2 -0.42 -0.02 -0.14 -0.04 2.09 1.47 2e6pA17 GLU 81 HB3 -0.09 -0.06 0.04 -0.04 1.99 1.85 2e6pA17 GLU 81 HG2 -0.33 -0.06 -0.21 -0.04 2.34 1.70 2e6pA17 GLU 81 HG3 -1.05 0.02 -0.18 -0.04 2.34 1.09 2e6pA17 CYS 82 H -0.31 0.12 0.14 -0.55 8.50 7.92 2e6pA17 CYS 82 HA -0.70 0.31 1.01 -0.75 4.58 4.44 2e6pA17 CYS 82 HB2 -0.81 0.07 -0.04 -0.04 2.97 2.15 2e6pA17 CYS 82 HB3 -0.40 -0.13 0.25 -0.04 2.97 2.65 2e6pA17 ARG 83 H -0.08 0.33 0.05 -0.55 8.46 8.20 2e6pA17 ARG 83 HA -0.13 0.14 0.54 -0.75 4.34 4.14 2e6pA17 ARG 83 HB2 -0.15 -0.07 -0.05 -0.04 1.90 1.60 2e6pA17 ARG 83 HB3 0.11 0.02 0.09 -0.04 1.80 1.98 2e6pA17 ARG 83 HG2 -0.06 0.07 -0.47 -0.04 1.67 1.17 2e6pA17 ARG 83 HG3 -0.10 0.00 -0.23 -0.04 1.67 1.30 2e6pA17 ARG 83 HD2 -0.34 -0.05 -0.12 -0.04 3.22 2.66 2e6pA17 ARG 83 HD3 -0.02 0.01 -0.14 -0.04 3.22 3.03 2e6pA17 THR 84 H -0.10 0.44 0.30 -0.55 8.28 8.37 2e6pA17 THR 84 HA -0.19 0.07 0.85 -0.75 4.39 4.36 2e6pA17 THR 84 HB -0.14 0.06 0.03 -0.04 4.32 4.22 2e6pA17 THR 84 HG23 -0.01 -0.00 0.14 -0.04 1.22 1.31 2e6pA17 GLU 85 H 0.05 -0.09 0.20 -0.55 8.60 8.21 2e6pA17 GLU 85 HA -0.02 0.28 0.90 -0.75 4.29 4.70 2e6pA17 GLU 85 HB2 0.27 0.09 -0.09 -0.04 2.09 2.31 2e6pA17 GLU 85 HB3 0.27 -0.14 0.13 -0.04 1.99 2.21 2e6pA17 GLU 85 HG2 0.24 -0.05 -0.02 -0.04 2.34 2.47 2e6pA17 GLU 85 HG3 0.09 0.02 -0.09 -0.04 2.34 2.32 2e6pA17 GLY 86 H 0.07 -0.16 0.29 -0.55 8.43 8.07 2e6pA17 GLY 86 HA2 0.01 0.26 0.90 -0.51 4.01 4.67 2e6pA17 GLY 86 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 2e6pA17 VAL 87 H 0.03 -0.18 0.28 -0.55 8.24 7.81 2e6pA17 VAL 87 HA 0.01 0.28 0.95 -0.75 4.13 4.62 2e6pA17 VAL 87 HB 0.03 0.03 0.21 -0.04 2.12 2.35 2e6pA17 VAL 87 HG13 0.04 0.05 -0.03 -0.04 0.97 0.99 2e6pA17 VAL 87 HG23 0.03 -0.05 0.02 -0.04 0.95 0.91 2e6pA17 SER 88 H 0.01 0.30 0.22 -0.55 8.46 8.44 2e6pA17 SER 88 HA -0.12 0.37 0.61 -0.75 4.49 4.59 2e6pA17 SER 88 HB2 -0.25 -0.00 -0.24 -0.04 3.95 3.42 2e6pA17 SER 88 HB3 -0.24 -0.19 -0.49 -0.04 3.93 2.97 2e6pA17 ALA 89 H -0.19 0.12 0.21 -0.55 8.40 7.99 2e6pA17 ALA 89 HA -0.12 0.20 0.93 -0.75 4.34 4.60 2e6pA17 ALA 89 HB3 -0.12 0.04 0.02 -0.04 1.41 1.31 2e6pA17 PHE 90 H -0.05 0.18 0.09 -0.55 8.34 8.01 2e6pA17 PHE 90 HA -0.02 0.37 0.96 -0.75 4.62 5.17 2e6pA17 PHE 90 HB2 -0.11 -0.05 0.15 -0.04 3.15 3.10 2e6pA17 PHE 90 HB3 -0.03 0.00 -0.01 -0.04 3.06 2.98 2e6pA17 PHE 90 HD2 -0.02 0.01 -0.10 -0.04 7.28 7.12 2e6pA17 PHE 90 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 2e6pA17 PHE 90 HZ -0.03 0.02 -0.10 -0.04 7.32 7.17 2e6pA17 PHE 91 H 0.34 0.66 0.35 -0.55 8.34 9.14 2e6pA17 PHE 91 HA 0.18 0.09 1.00 -0.75 4.62 5.13 2e6pA17 PHE 91 HB2 0.25 -0.02 0.16 -0.04 3.15 3.51 2e6pA17 PHE 91 HB3 0.15 0.01 -0.04 -0.04 3.06 3.14 2e6pA17 PHE 91 HD2 0.22 0.07 -0.07 -0.04 7.28 7.46 2e6pA17 PHE 91 HE2 0.07 0.04 0.00 -0.04 7.38 7.45 2e6pA17 PHE 91 HZ 0.11 0.05 0.07 -0.04 7.32 7.51 2e6pA17 GLY 92 H 0.22 0.34 0.06 -0.55 8.43 8.49 2e6pA17 GLY 92 HA2 0.23 0.04 0.68 -0.51 4.01 4.45 2e6pA17 GLY 92 HA3 0.16 0.09 0.43 -0.51 4.01 4.18 2e6pA17 VAL 93 H 0.26 0.39 0.31 -0.55 8.24 8.65 2e6pA17 VAL 93 HA 0.22 0.23 0.90 -0.75 4.13 4.73 2e6pA17 VAL 93 HB 0.24 0.13 0.12 -0.04 2.12 2.57 2e6pA17 VAL 93 HG13 0.10 -0.03 -0.24 -0.04 0.97 0.76 2e6pA17 VAL 93 HG23 0.00 -0.03 -0.25 -0.04 0.95 0.63 2e6pA17 THR 94 H 0.23 0.21 0.10 -0.55 8.28 8.28 2e6pA17 THR 94 HA 0.12 0.09 0.79 -0.75 4.39 4.63 2e6pA17 THR 94 HB 0.08 -0.00 0.17 -0.04 4.32 4.53 2e6pA17 THR 94 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.10 2e6pA17 VAL 95 H 0.09 0.20 0.05 -0.55 8.24 8.04 2e6pA17 VAL 95 HA 0.12 0.30 0.74 -0.75 4.13 4.53 2e6pA17 VAL 95 HB 0.06 -0.00 -0.03 -0.04 2.12 2.11 2e6pA17 VAL 95 HG13 0.05 -0.01 -0.65 -0.04 0.97 0.32 2e6pA17 VAL 95 HG23 0.07 -0.02 -0.37 -0.04 0.95 0.59 2e6pA17 GLN 96 H 0.07 0.75 0.32 -0.55 8.47 9.06 2e6pA17 GLN 96 HA 0.04 0.11 0.86 -0.75 4.36 4.61 2e6pA17 GLN 96 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 2e6pA17 GLN 96 HB3 0.02 0.06 -0.07 -0.04 2.02 2.00 2e6pA17 GLN 96 HG2 0.03 0.01 -0.05 -0.04 2.40 2.35 2e6pA17 GLN 96 HG3 0.04 -0.02 -0.18 -0.04 2.39 2.19 2e6pA17 GLN 96 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 2e6pA17 GLN 96 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 2e6pA17 ASP 97 H 0.03 0.13 0.16 -0.55 8.40 8.17 2e6pA17 ASP 97 HA 0.02 0.03 0.59 -0.75 4.63 4.52 2e6pA17 ASP 97 HB2 0.01 0.13 0.05 -0.04 2.71 2.86 2e6pA17 ASP 97 HB3 0.02 -0.07 0.12 -0.04 2.70 2.73 2e6pA17 PRO 98 HA 0.01 -0.01 0.43 -0.51 4.44 4.36 2e6pA17 PRO 98 HB2 0.01 0.14 -0.04 -0.04 2.28 2.35 2e6pA17 PRO 98 HB3 0.01 -0.02 0.10 -0.04 2.02 2.08 2e6pA17 PRO 98 HG2 0.01 0.09 0.00 -0.04 2.03 2.09 2e6pA17 PRO 98 HG3 0.01 0.08 0.04 -0.04 2.03 2.13 2e6pA17 PRO 98 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 2e6pA17 PRO 98 HD3 0.02 0.07 0.31 -0.04 3.65 4.01 2e6pA17 SER 99 H 0.01 0.03 0.15 -0.55 8.46 8.10 2e6pA17 SER 99 HA 0.01 -0.01 0.37 -0.75 4.49 4.11 2e6pA17 SER 99 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 2e6pA17 SER 99 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2e6pA17 GLY 100 H 0.01 -0.01 0.14 -0.55 8.43 8.03 2e6pA17 GLY 100 HA2 0.00 -0.05 0.37 -0.51 4.01 3.83 2e6pA17 GLY 100 HA3 0.00 0.10 0.46 -0.51 4.01 4.07 2e6pA17 PRO 101 HA 0.01 0.04 0.44 -0.51 4.44 4.41 2e6pA17 PRO 101 HB2 0.00 -0.04 -0.04 -0.04 2.28 2.16 2e6pA17 PRO 101 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2e6pA17 PRO 101 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 2e6pA17 PRO 101 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2e6pA17 PRO 101 HD2 0.00 0.12 0.23 -0.04 3.68 3.99 2e6pA17 PRO 101 HD3 0.00 0.09 0.18 -0.04 3.65 3.88 2e6pA17 SER 102 H 0.01 0.20 0.12 -0.55 8.46 8.23 2e6pA17 SER 102 HA 0.00 0.09 0.76 -0.75 4.49 4.59 2e6pA17 SER 102 HB2 0.01 0.00 -0.05 -0.04 3.95 3.87 2e6pA17 SER 102 HB3 0.01 0.15 -0.19 -0.04 3.93 3.86 2e6pA17 SER 103 H 0.00 0.18 0.09 -0.55 8.46 8.18 2e6pA17 SER 103 HA 0.00 0.02 0.31 -0.75 4.49 4.06 2e6pA17 SER 103 HB2 -0.00 0.00 0.18 -0.04 3.95 4.09 2e6pA17 SER 103 HB3 0.00 0.02 0.01 -0.04 3.93 3.91 2e6pA17 GLY 104 H 0.00 -0.01 -0.46 -0.55 8.43 7.41 2e6pA17 GLY 104 HA2 0.00 0.27 0.67 -0.51 4.01 4.44 2e6pA17 GLY 104 HA3 0.00 0.01 0.07 -0.51 4.01 3.58