============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 10 1.000 -29.505 12.104 -6.465 -99.200 -91.000 HIS 11 0.900 -24.152 14.760 -10.914 -99.200 -91.000 PHE 25 1.000 -9.026 10.306 2.457 -99.200 -91.000 TRP 27 1.040 -4.245 12.553 3.445 -99.200 -91.000 TRP6 27 1.020 -5.674 13.325 5.156 -99.200 -91.000 PHE 33 1.000 -8.888 18.519 -2.203 -99.200 -91.000 PHE 35 1.000 -6.082 13.507 -4.360 -99.200 -91.000 TYR 37 0.840 -3.992 5.901 -5.830 -99.200 -91.000 HIS 50 0.900 -4.188 20.979 -10.120 -99.200 -91.000 PHE 53 1.000 0.239 13.232 -2.268 -99.200 -91.000 TRP 61 1.040 7.176 10.933 -8.066 -99.200 -91.000 TRP6 61 1.020 7.189 8.817 -7.024 -99.200 -91.000 HIS 65 0.900 9.867 7.325 -3.725 -99.200 -91.000 PHE 73 1.000 12.971 10.087 -2.721 -99.200 -91.000 TRP 76 1.040 19.456 9.381 -5.347 -99.200 -91.000 TRP6 76 1.020 18.911 11.671 -5.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct7A17 GLY 1 HA2 0.00 -0.06 0.18 -0.51 4.01 3.62 2ct7A17 GLY 1 HA3 0.00 -0.02 0.16 -0.51 4.01 3.64 2ct7A17 SER 2 H 0.00 0.13 0.13 -0.55 8.46 8.18 2ct7A17 SER 2 HA 0.00 0.19 0.86 -0.75 4.49 4.78 2ct7A17 SER 2 HB2 0.00 -0.10 0.17 -0.04 3.95 3.98 2ct7A17 SER 2 HB3 0.00 0.03 -0.09 -0.04 3.93 3.82 2ct7A17 SER 3 H 0.00 0.07 0.14 -0.55 8.46 8.13 2ct7A17 SER 3 HA 0.00 0.16 0.60 -0.75 4.49 4.50 2ct7A17 SER 3 HB2 0.00 -0.00 0.06 -0.04 3.95 3.96 2ct7A17 SER 3 HB3 0.00 -0.04 0.13 -0.04 3.93 3.98 2ct7A17 GLY 4 H 0.00 0.21 0.17 -0.55 8.43 8.26 2ct7A17 GLY 4 HA2 0.00 0.07 0.50 -0.51 4.01 4.07 2ct7A17 GLY 4 HA3 0.00 0.08 0.30 -0.51 4.01 3.89 2ct7A17 SER 5 H 0.00 0.33 0.19 -0.55 8.46 8.44 2ct7A17 SER 5 HA -0.00 0.10 0.47 -0.75 4.49 4.31 2ct7A17 SER 5 HB2 -0.00 -0.15 0.14 -0.04 3.95 3.89 2ct7A17 SER 5 HB3 -0.00 0.17 -0.11 -0.04 3.93 3.95 2ct7A17 SER 6 H -0.00 0.05 0.15 -0.55 8.46 8.11 2ct7A17 SER 6 HA 0.00 0.21 0.88 -0.75 4.49 4.82 2ct7A17 SER 6 HB2 -0.01 -0.10 0.16 -0.04 3.95 3.96 2ct7A17 SER 6 HB3 -0.01 0.12 0.02 -0.04 3.93 4.02 2ct7A17 GLY 7 H -0.01 -0.07 0.10 -0.55 8.43 7.90 2ct7A17 GLY 7 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.80 2ct7A17 GLY 7 HA3 -0.00 0.24 0.61 -0.51 4.01 4.34 2ct7A17 ALA 8 H -0.02 0.06 0.11 -0.55 8.40 8.00 2ct7A17 ALA 8 HA -0.06 0.07 0.49 -0.75 4.34 4.09 2ct7A17 ALA 8 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 2ct7A17 LEU 9 H -0.13 0.06 0.10 -0.55 8.37 7.85 2ct7A17 LEU 9 HA -0.28 0.15 0.56 -0.75 4.35 4.03 2ct7A17 LEU 9 HB2 -0.25 0.02 0.04 -0.04 1.64 1.40 2ct7A17 LEU 9 HB3 -0.30 -0.02 -0.11 -0.04 1.64 1.17 2ct7A17 LEU 9 HG -1.18 -0.03 0.07 -0.04 1.64 0.46 2ct7A17 LEU 9 HD13 -0.29 0.00 -0.04 -0.04 0.93 0.57 2ct7A17 LEU 9 HD23 -0.98 -0.02 -0.25 -0.04 0.89 -0.40 2ct7A17 PHE 10 H -0.82 0.12 0.12 -0.55 8.34 7.21 2ct7A17 PHE 10 HA -0.08 0.07 0.36 -0.75 4.62 4.22 2ct7A17 PHE 10 HB2 0.12 0.04 0.04 -0.04 3.15 3.30 2ct7A17 PHE 10 HB3 0.03 0.03 0.12 -0.04 3.06 3.20 2ct7A17 PHE 10 HD2 0.05 0.06 0.11 -0.04 7.28 7.46 2ct7A17 PHE 10 HE2 0.02 0.04 0.05 -0.04 7.38 7.45 2ct7A17 PHE 10 HZ 0.02 -0.00 0.03 -0.04 7.32 7.32 2ct7A17 HIS 11 H 0.04 0.17 0.03 -0.55 8.41 8.10 2ct7A17 HIS 11 HA 0.01 0.14 0.63 -0.75 4.63 4.67 2ct7A17 HIS 11 HB2 0.21 -0.04 -0.02 -0.04 3.26 3.38 2ct7A17 HIS 11 HB3 0.08 0.00 0.04 -0.04 3.20 3.28 2ct7A17 HIS 11 HD2 0.14 -0.09 -0.21 -0.04 6.97 6.76 2ct7A17 HIS 11 HE1 0.04 -0.03 0.03 -0.04 7.75 7.75 2ct7A17 LYS 12 H 0.10 0.11 0.09 -0.55 8.42 8.17 2ct7A17 LYS 12 HA -0.02 0.00 0.31 -0.75 4.32 3.86 2ct7A17 LYS 12 HB2 0.06 -0.01 0.01 -0.04 1.87 1.88 2ct7A17 LYS 12 HB3 0.02 0.05 -0.03 -0.04 1.79 1.79 2ct7A17 LYS 12 HG2 0.00 0.01 0.07 -0.04 1.46 1.50 2ct7A17 LYS 12 HG3 0.05 -0.00 0.09 -0.04 1.46 1.56 2ct7A17 LYS 12 HD2 0.03 0.00 0.01 -0.04 1.69 1.68 2ct7A17 LYS 12 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 2ct7A17 LYS 12 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2ct7A17 LYS 12 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 2ct7A17 LYS 13 H -0.01 0.11 0.12 -0.55 8.42 8.09 2ct7A17 LYS 13 HA 0.07 0.15 0.82 -0.75 4.32 4.61 2ct7A17 LYS 13 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 2ct7A17 LYS 13 HB3 0.00 0.01 0.16 -0.04 1.79 1.92 2ct7A17 LYS 13 HG2 0.03 -0.00 -0.06 -0.04 1.46 1.38 2ct7A17 LYS 13 HG3 0.05 -0.01 -0.24 -0.04 1.46 1.21 2ct7A17 LYS 13 HD2 0.12 -0.01 -0.04 -0.04 1.69 1.73 2ct7A17 LYS 13 HD3 0.14 0.08 0.03 -0.04 1.68 1.89 2ct7A17 LYS 13 HE2 0.07 -0.01 -0.00 -0.04 2.99 3.01 2ct7A17 LYS 13 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2ct7A17 LEU 14 H 0.06 0.22 0.14 -0.55 8.37 8.24 2ct7A17 LEU 14 HA 0.02 0.17 0.73 -0.75 4.35 4.51 2ct7A17 LEU 14 HB2 0.02 0.00 -0.02 -0.04 1.64 1.60 2ct7A17 LEU 14 HB3 0.02 0.01 0.01 -0.04 1.64 1.65 2ct7A17 LEU 14 HG 0.05 -0.10 0.21 -0.04 1.64 1.75 2ct7A17 LEU 14 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 2ct7A17 LEU 14 HD23 0.06 0.02 -0.09 -0.04 0.89 0.84 2ct7A17 THR 15 H 0.04 0.14 0.18 -0.55 8.28 8.10 2ct7A17 THR 15 HA 0.02 0.23 0.80 -0.75 4.39 4.68 2ct7A17 THR 15 HB 0.01 0.11 -0.09 -0.04 4.32 4.31 2ct7A17 THR 15 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.18 2ct7A17 GLU 16 H 0.01 0.27 0.08 -0.55 8.60 8.42 2ct7A17 GLU 16 HA 0.03 0.13 0.85 -0.75 4.29 4.54 2ct7A17 GLU 16 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 2ct7A17 GLU 16 HB3 0.03 0.04 -0.00 -0.04 1.99 2.02 2ct7A17 GLU 16 HG2 0.07 0.09 -0.09 -0.04 2.34 2.37 2ct7A17 GLU 16 HG3 0.04 -0.09 -0.56 -0.04 2.34 1.68 2ct7A17 GLY 17 H 0.01 0.18 0.09 -0.55 8.43 8.17 2ct7A17 GLY 17 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 2ct7A17 GLY 17 HA3 0.00 0.09 0.35 -0.51 4.01 3.94 2ct7A17 VAL 18 H -0.00 -0.09 -0.42 -0.55 8.24 7.19 2ct7A17 VAL 18 HA -0.01 0.30 0.90 -0.75 4.13 4.57 2ct7A17 VAL 18 HB -0.01 -0.16 0.14 -0.04 2.12 2.04 2ct7A17 VAL 18 HG13 -0.01 -0.06 0.02 -0.04 0.97 0.87 2ct7A17 VAL 18 HG23 0.00 0.00 -0.08 -0.04 0.95 0.84 2ct7A17 LEU 19 H -0.01 0.06 0.05 -0.55 8.37 7.92 2ct7A17 LEU 19 HA -0.03 0.03 0.23 -0.75 4.35 3.83 2ct7A17 LEU 19 HB2 -0.02 0.14 -0.19 -0.04 1.64 1.53 2ct7A17 LEU 19 HB3 -0.04 0.05 0.13 -0.04 1.64 1.74 2ct7A17 LEU 19 HG -0.01 -0.20 -0.11 -0.04 1.64 1.27 2ct7A17 LEU 19 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 2ct7A17 LEU 19 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 2ct7A17 MET 20 H -0.02 -0.21 -0.72 -0.55 8.47 6.97 2ct7A17 MET 20 HA -0.04 0.22 0.93 -0.75 4.52 4.87 2ct7A17 MET 20 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.13 2ct7A17 MET 20 HB3 -0.02 0.28 -0.01 -0.04 2.03 2.23 2ct7A17 MET 20 HG2 -0.02 -0.14 -0.01 -0.04 2.63 2.43 2ct7A17 MET 20 HG3 -0.02 0.01 -0.41 -0.04 2.56 2.10 2ct7A17 MET 20 HE3 -0.01 0.01 0.05 -0.04 2.10 2.11 2ct7A17 ARG 21 H -0.03 -0.07 0.02 -0.55 8.46 7.83 2ct7A17 ARG 21 HA -0.03 0.23 0.95 -0.75 4.34 4.73 2ct7A17 ARG 21 HB2 -0.02 0.00 -0.05 -0.04 1.90 1.79 2ct7A17 ARG 21 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.77 2ct7A17 ARG 21 HG2 -0.02 0.05 -0.16 -0.04 1.67 1.50 2ct7A17 ARG 21 HG3 -0.02 0.05 0.05 -0.04 1.67 1.70 2ct7A17 ARG 21 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2ct7A17 ARG 21 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2ct7A17 ASP 22 H -0.04 0.25 0.10 -0.55 8.40 8.16 2ct7A17 ASP 22 HA -0.02 0.19 0.87 -0.75 4.63 4.91 2ct7A17 ASP 22 HB2 -0.07 0.03 -0.09 -0.04 2.71 2.54 2ct7A17 ASP 22 HB3 -0.02 -0.04 -0.11 -0.04 2.70 2.50 2ct7A17 PRO 23 HA -0.02 0.13 0.42 -0.51 4.44 4.46 2ct7A17 PRO 23 HB2 -0.03 -0.02 0.18 -0.04 2.28 2.36 2ct7A17 PRO 23 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 2ct7A17 PRO 23 HG2 0.02 -0.08 0.08 -0.04 2.03 2.00 2ct7A17 PRO 23 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 2ct7A17 PRO 23 HD2 0.01 0.09 0.10 -0.04 3.68 3.84 2ct7A17 PRO 23 HD3 -0.00 0.18 0.14 -0.04 3.65 3.93 2ct7A17 LYS 24 H 0.01 0.12 0.05 -0.55 8.42 8.05 2ct7A17 LYS 24 HA 0.04 0.23 0.80 -0.75 4.32 4.63 2ct7A17 LYS 24 HB2 -0.00 0.02 -0.12 -0.04 1.87 1.72 2ct7A17 LYS 24 HB3 0.11 -0.22 0.17 -0.04 1.79 1.82 2ct7A17 LYS 24 HG2 0.06 0.09 0.05 -0.04 1.46 1.63 2ct7A17 LYS 24 HG3 0.24 -0.03 -0.00 -0.04 1.46 1.63 2ct7A17 LYS 24 HD2 0.10 -0.04 -0.53 -0.04 1.69 1.17 2ct7A17 LYS 24 HD3 0.05 0.02 0.03 -0.04 1.68 1.75 2ct7A17 LYS 24 HE2 0.12 -0.12 -0.06 -0.04 2.99 2.88 2ct7A17 LYS 24 HE3 -0.02 0.18 -0.00 -0.04 2.99 3.11 2ct7A17 PHE 25 H 0.09 0.22 0.02 -0.55 8.34 8.11 2ct7A17 PHE 25 HA -0.18 0.04 0.49 -0.75 4.62 4.21 2ct7A17 PHE 25 HB2 -0.22 -0.00 0.01 -0.04 3.15 2.89 2ct7A17 PHE 25 HB3 -0.33 0.05 0.02 -0.04 3.06 2.76 2ct7A17 PHE 25 HD2 -0.63 -0.01 -0.17 -0.04 7.28 6.43 2ct7A17 PHE 25 HE2 -1.07 0.06 -0.16 -0.04 7.38 6.17 2ct7A17 PHE 25 HZ -0.25 0.12 -0.07 -0.04 7.32 7.08 2ct7A17 LEU 26 H -0.75 0.46 0.23 -0.55 8.37 7.77 2ct7A17 LEU 26 HA -0.23 0.18 0.87 -0.75 4.35 4.41 2ct7A17 LEU 26 HB2 -0.46 0.05 -0.04 -0.04 1.64 1.15 2ct7A17 LEU 26 HB3 -0.45 -0.04 0.10 -0.04 1.64 1.21 2ct7A17 LEU 26 HG -0.76 -0.04 -0.37 -0.04 1.64 0.43 2ct7A17 LEU 26 HD13 -0.36 0.01 -0.11 -0.04 0.93 0.43 2ct7A17 LEU 26 HD23 -0.75 -0.03 -0.12 -0.04 0.89 -0.05 2ct7A17 TRP 27 H 0.34 0.36 0.12 -0.55 7.97 8.24 2ct7A17 TRP 27 HA 0.02 0.09 0.70 -0.75 4.62 4.67 2ct7A17 TRP 27 HB2 0.01 -0.25 -0.02 -0.04 3.23 2.92 2ct7A17 TRP 27 HB3 -0.33 -0.04 -0.16 -0.04 3.23 2.67 2ct7A17 TRP 27 HD1 -0.01 -0.06 -0.02 -0.04 7.22 7.09 2ct7A17 TRP 27 HE1 0.07 0.03 -0.10 -0.04 10.20 10.17 2ct7A17 TRP 27 HE3 0.13 0.09 -0.43 -0.04 7.59 7.34 2ct7A17 TRP 27 HZ2 0.09 -0.01 -0.05 -0.04 7.44 7.43 2ct7A17 TRP 27 HZ3 0.15 0.06 -0.06 -0.04 7.13 7.24 2ct7A17 TRP 27 HH2 0.08 -0.01 -0.04 -0.04 7.19 7.18 2ct7A17 CYS 28 H 0.02 -0.10 0.10 -0.55 8.50 7.98 2ct7A17 CYS 28 HA -1.54 0.20 0.44 -0.75 4.58 2.92 2ct7A17 CYS 28 HB2 -0.24 -0.15 0.08 -0.04 2.97 2.62 2ct7A17 CYS 28 HB3 -0.39 -0.02 0.04 -0.04 2.97 2.56 2ct7A17 ALA 29 H -0.44 0.18 0.15 -0.55 8.40 7.75 2ct7A17 ALA 29 HA -0.25 0.15 0.39 -0.75 4.34 3.88 2ct7A17 ALA 29 HB3 -0.09 0.07 0.19 -0.04 1.41 1.54 2ct7A17 GLN 30 H -0.22 -0.05 -0.09 -0.55 8.47 7.57 2ct7A17 GLN 30 HA -0.18 0.25 0.65 -0.75 4.36 4.33 2ct7A17 GLN 30 HB2 -0.11 -0.14 0.12 -0.04 2.15 1.98 2ct7A17 GLN 30 HB3 -0.10 0.08 -0.04 -0.04 2.02 1.92 2ct7A17 GLN 30 HG2 -0.08 -0.05 -0.04 -0.04 2.40 2.19 2ct7A17 GLN 30 HG3 -0.06 0.02 0.00 -0.04 2.39 2.31 2ct7A17 GLN 30 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.83 2ct7A17 GLN 30 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 2ct7A17 CYS 31 H -0.18 -0.03 -0.03 -0.55 8.50 7.71 2ct7A17 CYS 31 HA -0.09 0.15 0.30 -0.75 4.58 4.19 2ct7A17 CYS 31 HB2 -0.06 0.09 0.07 -0.04 2.97 3.03 2ct7A17 CYS 31 HB3 -0.12 -0.13 0.09 -0.04 2.97 2.77 2ct7A17 SER 32 H -0.40 0.02 -0.64 -0.55 8.46 6.89 2ct7A17 SER 32 HA -0.79 -0.09 0.19 -0.75 4.49 3.04 2ct7A17 SER 32 HB2 -0.71 0.14 -0.34 -0.04 3.95 3.00 2ct7A17 SER 32 HB3 -1.91 -0.07 0.08 -0.04 3.93 1.98 2ct7A17 PHE 33 H 0.25 -0.24 -0.29 -0.55 8.34 7.51 2ct7A17 PHE 33 HA 0.14 0.20 0.36 -0.75 4.62 4.56 2ct7A17 PHE 33 HB2 0.11 -0.08 0.03 -0.04 3.15 3.18 2ct7A17 PHE 33 HB3 0.36 -0.15 0.05 -0.04 3.06 3.28 2ct7A17 PHE 33 HD2 0.03 -0.01 -0.04 -0.04 7.28 7.22 2ct7A17 PHE 33 HE2 -0.01 0.02 -0.10 -0.04 7.38 7.25 2ct7A17 PHE 33 HZ 0.03 0.03 -0.06 -0.04 7.32 7.28 2ct7A17 GLY 34 H 0.51 -0.17 -0.16 -0.55 8.43 8.06 2ct7A17 GLY 34 HA2 -0.46 -0.05 0.18 -0.51 4.01 3.17 2ct7A17 GLY 34 HA3 0.19 0.25 0.65 -0.51 4.01 4.59 2ct7A17 PHE 35 H -0.64 0.36 0.14 -0.55 8.34 7.65 2ct7A17 PHE 35 HA -0.20 0.12 0.66 -0.75 4.62 4.46 2ct7A17 PHE 35 HB2 0.00 0.04 0.12 -0.04 3.15 3.27 2ct7A17 PHE 35 HB3 -0.12 0.04 -0.25 -0.04 3.06 2.69 2ct7A17 PHE 35 HD2 0.16 0.05 -0.11 -0.04 7.28 7.33 2ct7A17 PHE 35 HE2 0.20 -0.11 -0.07 -0.04 7.38 7.36 2ct7A17 PHE 35 HZ 0.13 -0.07 -0.41 -0.04 7.32 6.93 2ct7A17 ILE 36 H 0.09 0.15 0.19 -0.55 8.25 8.12 2ct7A17 ILE 36 HA -0.11 0.23 0.91 -0.75 4.18 4.45 2ct7A17 ILE 36 HB 0.04 0.04 0.06 -0.04 1.89 1.99 2ct7A17 ILE 36 HG12 0.04 -0.03 0.01 -0.04 1.49 1.47 2ct7A17 ILE 36 HG13 0.04 0.01 -0.00 -0.04 1.21 1.22 2ct7A17 ILE 36 HG23 -0.00 0.06 0.11 -0.04 0.93 1.05 2ct7A17 ILE 36 HD13 0.10 0.02 -0.22 -0.04 0.88 0.73 2ct7A17 TYR 37 H 0.19 0.06 0.29 -0.55 8.29 8.28 2ct7A17 TYR 37 HA 0.04 0.26 0.90 -0.75 4.56 5.00 2ct7A17 TYR 37 HB2 -0.04 0.01 0.05 -0.04 3.06 3.04 2ct7A17 TYR 37 HB3 -0.14 0.06 -0.12 -0.04 2.98 2.74 2ct7A17 TYR 37 HD2 -0.14 0.05 0.04 -0.04 7.15 7.04 2ct7A17 TYR 37 HE2 -0.12 0.04 -0.04 -0.04 6.85 6.69 2ct7A17 GLU 38 H -0.40 -0.03 0.22 -0.55 8.60 7.84 2ct7A17 GLU 38 HA -0.55 0.04 0.35 -0.75 4.29 3.38 2ct7A17 GLU 38 HB2 -0.16 0.07 -0.26 -0.04 2.09 1.70 2ct7A17 GLU 38 HB3 -0.19 0.04 0.22 -0.04 1.99 2.02 2ct7A17 GLU 38 HG2 -0.13 -0.11 0.10 -0.04 2.34 2.17 2ct7A17 GLU 38 HG3 -0.08 0.03 -0.01 -0.04 2.34 2.24 2ct7A17 ARG 39 H -2.40 -0.00 -0.25 -0.55 8.46 5.26 2ct7A17 ARG 39 HA -0.23 0.25 0.93 -0.75 4.34 4.54 2ct7A17 ARG 39 HB2 -0.01 0.12 -0.09 -0.04 1.90 1.87 2ct7A17 ARG 39 HB3 0.22 -0.06 -0.05 -0.04 1.80 1.87 2ct7A17 ARG 39 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 2ct7A17 ARG 39 HG3 -0.05 -0.20 0.10 -0.04 1.67 1.47 2ct7A17 ARG 39 HD2 -0.09 0.13 0.04 -0.04 3.22 3.27 2ct7A17 ARG 39 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 2ct7A17 GLU 40 H -0.07 0.19 0.07 -0.55 8.60 8.25 2ct7A17 GLU 40 HA -0.02 0.22 0.83 -0.75 4.29 4.57 2ct7A17 GLU 40 HB2 -0.03 0.01 0.18 -0.04 2.09 2.21 2ct7A17 GLU 40 HB3 -0.06 0.03 0.00 -0.04 1.99 1.93 2ct7A17 GLU 40 HG2 -0.05 -0.03 0.07 -0.04 2.34 2.29 2ct7A17 GLU 40 HG3 -0.03 -0.00 0.08 -0.04 2.34 2.35 2ct7A17 GLN 41 H 0.05 0.23 -0.36 -0.55 8.47 7.85 2ct7A17 GLN 41 HA -0.06 0.22 0.79 -0.75 4.36 4.55 2ct7A17 GLN 41 HB2 -0.13 -0.03 0.06 -0.04 2.15 2.01 2ct7A17 GLN 41 HB3 -0.06 0.10 -0.12 -0.04 2.02 1.90 2ct7A17 GLN 41 HG2 -0.02 -0.12 -0.04 -0.04 2.40 2.18 2ct7A17 GLN 41 HG3 -0.16 0.01 -0.11 -0.04 2.39 2.10 2ct7A17 GLN 41 HE21 -0.11 0.37 0.11 -0.04 6.97 7.30 2ct7A17 GLN 41 HE22 -0.07 -0.03 0.01 -0.04 7.69 7.55 2ct7A17 LEU 42 H -0.16 0.25 0.09 -0.55 8.37 8.00 2ct7A17 LEU 42 HA -0.34 0.09 0.63 -0.75 4.35 3.97 2ct7A17 LEU 42 HB2 -0.06 0.10 0.15 -0.04 1.64 1.79 2ct7A17 LEU 42 HB3 -0.31 -0.04 0.23 -0.04 1.64 1.48 2ct7A17 LEU 42 HG -0.05 0.03 -0.04 -0.04 1.64 1.54 2ct7A17 LEU 42 HD13 0.12 0.04 0.08 -0.04 0.93 1.14 2ct7A17 LEU 42 HD23 -0.03 -0.04 0.11 -0.04 0.89 0.88 2ct7A17 GLU 43 H -0.44 0.14 -0.89 -0.55 8.60 6.88 2ct7A17 GLU 43 HA -1.25 0.13 0.74 -0.75 4.29 3.16 2ct7A17 GLU 43 HB2 -0.41 -0.04 -0.04 -0.04 2.09 1.56 2ct7A17 GLU 43 HB3 -0.44 0.04 -0.11 -0.04 1.99 1.44 2ct7A17 GLU 43 HG2 -1.90 0.01 -0.08 -0.04 2.34 0.33 2ct7A17 GLU 43 HG3 -0.94 -0.01 -0.34 -0.04 2.34 1.00 2ct7A17 ALA 44 H -0.63 0.28 0.02 -0.55 8.40 7.52 2ct7A17 ALA 44 HA -0.19 0.20 0.87 -0.75 4.34 4.46 2ct7A17 ALA 44 HB3 -0.41 0.01 -0.11 -0.04 1.41 0.86 2ct7A17 THR 45 H -0.05 0.23 0.07 -0.55 8.28 7.98 2ct7A17 THR 45 HA -0.00 0.19 0.73 -0.75 4.39 4.55 2ct7A17 THR 45 HB -0.11 0.03 -0.04 -0.04 4.32 4.16 2ct7A17 THR 45 HG23 -0.15 0.03 -0.29 -0.04 1.22 0.77 2ct7A17 CYS 46 H 0.13 0.22 0.04 -0.55 8.50 8.34 2ct7A17 CYS 46 HA -0.30 0.25 0.49 -0.75 4.58 4.27 2ct7A17 CYS 46 HB2 0.30 0.22 0.17 -0.04 2.97 3.62 2ct7A17 CYS 46 HB3 0.05 -0.29 0.23 -0.04 2.97 2.91 2ct7A17 PRO 47 HA -0.24 0.13 0.34 -0.51 4.44 4.16 2ct7A17 PRO 47 HB2 -0.06 0.06 0.12 -0.04 2.28 2.36 2ct7A17 PRO 47 HB3 -0.20 0.07 0.13 -0.04 2.02 1.97 2ct7A17 PRO 47 HG2 -0.14 0.02 -0.04 -0.04 2.03 1.83 2ct7A17 PRO 47 HG3 -0.60 0.10 0.07 -0.04 2.03 1.56 2ct7A17 PRO 47 HD2 -2.13 -0.04 0.20 -0.04 3.68 1.67 2ct7A17 PRO 47 HD3 -1.64 0.38 0.28 -0.04 3.65 2.62 2ct7A17 GLN 48 H -0.26 -0.27 -0.98 -0.55 8.47 6.41 2ct7A17 GLN 48 HA -0.32 0.30 0.90 -0.75 4.36 4.49 2ct7A17 GLN 48 HB2 -1.99 0.12 -0.08 -0.04 2.15 0.16 2ct7A17 GLN 48 HB3 -1.45 -0.17 0.01 -0.04 2.02 0.37 2ct7A17 GLN 48 HG2 -0.50 -0.08 -0.19 -0.04 2.40 1.59 2ct7A17 GLN 48 HG3 -0.43 0.05 -0.14 -0.04 2.39 1.82 2ct7A17 GLN 48 HE21 -0.13 -0.08 -0.04 -0.04 6.97 6.68 2ct7A17 GLN 48 HE22 0.23 0.09 -0.00 -0.04 7.69 7.96 2ct7A17 CYS 49 H -0.17 -0.10 0.06 -0.55 8.50 7.74 2ct7A17 CYS 49 HA -0.12 0.30 0.76 -0.75 4.58 4.77 2ct7A17 CYS 49 HB2 -0.04 0.08 0.09 -0.04 2.97 3.06 2ct7A17 CYS 49 HB3 -0.10 0.03 0.03 -0.04 2.97 2.89 2ct7A17 HIS 50 H 0.13 0.12 -0.05 -0.55 8.41 8.07 2ct7A17 HIS 50 HA -0.05 0.12 0.30 -0.75 4.63 4.25 2ct7A17 HIS 50 HB2 -0.04 0.15 -0.22 -0.04 3.26 3.11 2ct7A17 HIS 50 HB3 -0.03 -0.05 0.14 -0.04 3.20 3.22 2ct7A17 HIS 50 HD2 -0.03 -0.03 -0.06 -0.04 6.97 6.81 2ct7A17 HIS 50 HE1 -0.09 0.08 -0.15 -0.04 7.75 7.55 2ct7A17 GLN 51 H 0.12 -0.08 -0.08 -0.55 8.47 7.88 2ct7A17 GLN 51 HA 0.10 0.26 0.93 -0.75 4.36 4.90 2ct7A17 GLN 51 HB2 0.06 0.07 -0.11 -0.04 2.15 2.13 2ct7A17 GLN 51 HB3 0.15 -0.12 0.01 -0.04 2.02 2.02 2ct7A17 GLN 51 HG2 0.09 0.08 0.04 -0.04 2.40 2.57 2ct7A17 GLN 51 HG3 0.05 -0.01 -0.03 -0.04 2.39 2.35 2ct7A17 GLN 51 HE21 -0.00 -0.07 -0.09 -0.04 6.97 6.77 2ct7A17 GLN 51 HE22 0.12 -0.04 -0.21 -0.04 7.69 7.52 2ct7A17 THR 52 H 0.12 0.23 0.12 -0.55 8.28 8.20 2ct7A17 THR 52 HA 0.02 0.30 0.64 -0.75 4.39 4.60 2ct7A17 THR 52 HB 0.15 -0.01 0.17 -0.04 4.32 4.60 2ct7A17 THR 52 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.98 2ct7A17 PHE 53 H -0.13 0.53 0.32 -0.55 8.34 8.51 2ct7A17 PHE 53 HA 0.17 -0.07 0.96 -0.75 4.62 4.92 2ct7A17 PHE 53 HB2 0.08 0.08 -0.35 -0.04 3.15 2.91 2ct7A17 PHE 53 HB3 0.07 -0.08 -0.38 -0.04 3.06 2.63 2ct7A17 PHE 53 HD2 0.05 0.14 -0.18 -0.04 7.28 7.25 2ct7A17 PHE 53 HE2 0.15 0.01 -0.16 -0.04 7.38 7.34 2ct7A17 PHE 53 HZ 0.00 -0.10 -0.55 -0.04 7.32 6.63 2ct7A17 CYS 54 H 0.31 0.60 0.18 -0.55 8.50 9.04 2ct7A17 CYS 54 HA -0.32 0.18 0.40 -0.75 4.58 4.10 2ct7A17 CYS 54 HB2 0.32 0.13 0.11 -0.04 2.97 3.50 2ct7A17 CYS 54 HB3 0.19 -0.24 0.09 -0.04 2.97 2.96 2ct7A17 VAL 55 H -0.31 0.14 0.17 -0.55 8.24 7.69 2ct7A17 VAL 55 HA -0.29 0.23 0.66 -0.75 4.13 3.98 2ct7A17 VAL 55 HB -0.52 0.06 0.06 -0.04 2.12 1.68 2ct7A17 VAL 55 HG13 -0.85 0.01 -0.10 -0.04 0.97 -0.01 2ct7A17 VAL 55 HG23 -0.23 0.00 -0.03 -0.04 0.95 0.65 2ct7A17 ARG 56 H -0.04 -0.09 0.00 -0.55 8.46 7.77 2ct7A17 ARG 56 HA 0.03 0.27 0.65 -0.75 4.34 4.53 2ct7A17 ARG 56 HB2 0.07 -0.16 0.22 -0.04 1.90 2.00 2ct7A17 ARG 56 HB3 0.08 0.07 0.05 -0.04 1.80 1.96 2ct7A17 ARG 56 HG2 0.03 0.12 0.01 -0.04 1.67 1.78 2ct7A17 ARG 56 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.60 2ct7A17 ARG 56 HD2 0.07 -0.04 0.07 -0.04 3.22 3.28 2ct7A17 ARG 56 HD3 0.07 -0.02 0.05 -0.04 3.22 3.28 2ct7A17 CYS 57 H 0.14 -0.00 0.07 -0.55 8.50 8.16 2ct7A17 CYS 57 HA 0.13 0.19 0.42 -0.75 4.58 4.56 2ct7A17 CYS 57 HB2 0.17 0.10 0.02 -0.04 2.97 3.22 2ct7A17 CYS 57 HB3 0.18 -0.02 0.10 -0.04 2.97 3.19 2ct7A17 LYS 58 H 0.17 -0.16 -0.69 -0.55 8.42 7.19 2ct7A17 LYS 58 HA 0.44 0.38 0.17 -0.75 4.32 4.56 2ct7A17 LYS 58 HB2 0.15 0.21 0.11 -0.04 1.87 2.31 2ct7A17 LYS 58 HB3 0.19 -0.05 0.14 -0.04 1.79 2.03 2ct7A17 LYS 58 HG2 0.17 0.14 -0.62 -0.04 1.46 1.11 2ct7A17 LYS 58 HG3 0.24 -0.02 -0.13 -0.04 1.46 1.51 2ct7A17 LYS 58 HD2 0.45 0.06 0.04 -0.04 1.69 2.20 2ct7A17 LYS 58 HD3 0.21 -0.07 -0.14 -0.04 1.68 1.64 2ct7A17 LYS 58 HE2 0.12 0.04 0.04 -0.04 2.99 3.15 2ct7A17 LYS 58 HE3 0.21 -0.13 0.06 -0.04 2.99 3.09 2ct7A17 ARG 59 H 0.27 -0.06 -0.12 -0.55 8.46 8.00 2ct7A17 ARG 59 HA 0.14 0.21 0.89 -0.75 4.34 4.82 2ct7A17 ARG 59 HB2 0.16 0.02 0.09 -0.04 1.90 2.13 2ct7A17 ARG 59 HB3 0.18 0.06 -0.22 -0.04 1.80 1.78 2ct7A17 ARG 59 HG2 0.28 -0.18 -0.14 -0.04 1.67 1.59 2ct7A17 ARG 59 HG3 0.25 0.27 -0.42 -0.04 1.67 1.73 2ct7A17 ARG 59 HD2 0.51 -0.00 -0.05 -0.04 3.22 3.63 2ct7A17 ARG 59 HD3 0.25 0.03 -0.01 -0.04 3.22 3.44 2ct7A17 GLN 60 H 0.16 0.15 0.14 -0.55 8.47 8.37 2ct7A17 GLN 60 HA 0.23 0.06 0.49 -0.75 4.36 4.40 2ct7A17 GLN 60 HB2 0.12 -0.04 0.17 -0.04 2.15 2.37 2ct7A17 GLN 60 HB3 0.15 0.01 0.11 -0.04 2.02 2.25 2ct7A17 GLN 60 HG2 0.13 0.20 -0.00 -0.04 2.40 2.69 2ct7A17 GLN 60 HG3 0.13 -0.02 0.10 -0.04 2.39 2.57 2ct7A17 GLN 60 HE21 0.10 0.02 -0.01 -0.04 6.97 7.04 2ct7A17 GLN 60 HE22 0.08 0.00 0.02 -0.04 7.69 7.74 2ct7A17 TRP 61 H 0.34 0.54 0.48 -0.55 7.97 8.77 2ct7A17 TRP 61 HA -0.14 -0.01 0.46 -0.75 4.62 4.17 2ct7A17 TRP 61 HB2 -0.09 -0.09 -0.26 -0.04 3.23 2.74 2ct7A17 TRP 61 HB3 -0.05 0.06 -0.11 -0.04 3.23 3.09 2ct7A17 TRP 61 HD1 -0.08 -0.00 -0.22 -0.04 7.22 6.87 2ct7A17 TRP 61 HE1 -0.12 0.01 -0.15 -0.04 10.20 9.90 2ct7A17 TRP 61 HE3 -0.38 -0.13 0.02 -0.04 7.59 7.06 2ct7A17 TRP 61 HZ2 -0.17 -0.03 -0.11 -0.04 7.44 7.10 2ct7A17 TRP 61 HZ3 -0.94 -0.18 0.06 -0.04 7.13 6.02 2ct7A17 TRP 61 HH2 -0.35 0.06 -0.05 -0.04 7.19 6.81 2ct7A17 GLU 62 H -1.59 0.17 0.14 -0.55 8.60 6.78 2ct7A17 GLU 62 HA -0.25 0.21 0.77 -0.75 4.29 4.27 2ct7A17 GLU 62 HB2 0.01 0.22 -0.19 -0.04 2.09 2.08 2ct7A17 GLU 62 HB3 -0.56 -0.13 0.06 -0.04 1.99 1.32 2ct7A17 GLU 62 HG2 0.01 0.09 -0.02 -0.04 2.34 2.38 2ct7A17 GLU 62 HG3 -0.26 -0.32 -0.02 -0.04 2.34 1.70 2ct7A17 GLU 63 H -0.22 0.27 0.12 -0.55 8.60 8.23 2ct7A17 GLU 63 HA -0.18 0.08 0.34 -0.75 4.29 3.79 2ct7A17 GLU 63 HB2 -0.13 -0.00 0.12 -0.04 2.09 2.04 2ct7A17 GLU 63 HB3 -0.10 0.07 -0.00 -0.04 1.99 1.92 2ct7A17 GLU 63 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 2ct7A17 GLU 63 HG3 -0.03 -0.03 0.07 -0.04 2.34 2.31 2ct7A17 GLN 64 H -0.41 0.05 -0.41 -0.55 8.47 7.15 2ct7A17 GLN 64 HA -0.38 0.13 0.42 -0.75 4.36 3.78 2ct7A17 GLN 64 HB2 -0.82 -0.01 -0.05 -0.04 2.15 1.22 2ct7A17 GLN 64 HB3 -1.29 0.07 -0.02 -0.04 2.02 0.74 2ct7A17 GLN 64 HG2 -0.63 -0.12 -0.00 -0.04 2.40 1.61 2ct7A17 GLN 64 HG3 -2.47 0.08 -0.03 -0.04 2.39 -0.07 2ct7A17 GLN 64 HE21 -0.11 -0.04 -0.05 -0.04 6.97 6.73 2ct7A17 GLN 64 HE22 0.01 0.05 -0.05 -0.04 7.69 7.66 2ct7A17 HIS 65 H -0.69 0.16 -0.24 -0.55 8.41 7.10 2ct7A17 HIS 65 HA -0.52 0.01 0.25 -0.75 4.63 3.61 2ct7A17 HIS 65 HB2 -2.25 -0.05 0.11 -0.04 3.26 1.04 2ct7A17 HIS 65 HB3 -2.36 0.01 0.05 -0.04 3.20 0.86 2ct7A17 HIS 65 HD2 -0.91 0.08 -0.04 -0.04 6.97 6.05 2ct7A17 HIS 65 HE1 0.03 -0.27 -0.37 -0.04 7.75 7.10 2ct7A17 ARG 66 H -0.55 0.27 -0.48 -0.55 8.46 7.16 2ct7A17 ARG 66 HA 0.30 -0.01 0.35 -0.75 4.34 4.22 2ct7A17 ARG 66 HB2 -0.07 0.35 0.17 -0.04 1.90 2.31 2ct7A17 ARG 66 HB3 0.08 -0.00 -0.02 -0.04 1.80 1.82 2ct7A17 ARG 66 HG2 0.38 -0.03 -0.01 -0.04 1.67 1.97 2ct7A17 ARG 66 HG3 0.50 -0.06 -0.04 -0.04 1.67 2.03 2ct7A17 ARG 66 HD2 0.32 -0.07 -0.05 -0.04 3.22 3.38 2ct7A17 ARG 66 HD3 0.03 0.11 0.10 -0.04 3.22 3.42 2ct7A17 GLY 67 H -0.09 0.22 -0.15 -0.55 8.43 7.87 2ct7A17 GLY 67 HA2 0.02 0.09 0.54 -0.51 4.01 4.15 2ct7A17 GLY 67 HA3 -0.01 -0.02 0.35 -0.51 4.01 3.81 2ct7A17 ARG 68 H 0.02 0.50 -1.02 -0.55 8.46 7.41 2ct7A17 ARG 68 HA 0.04 0.08 0.62 -0.75 4.34 4.33 2ct7A17 ARG 68 HB2 -0.05 0.02 -0.10 -0.04 1.90 1.73 2ct7A17 ARG 68 HB3 0.02 -0.30 0.04 -0.04 1.80 1.53 2ct7A17 ARG 68 HG2 0.03 -0.03 -0.05 -0.04 1.67 1.58 2ct7A17 ARG 68 HG3 -0.04 0.02 -0.85 -0.04 1.67 0.76 2ct7A17 ARG 68 HD2 -0.19 0.10 -0.25 -0.04 3.22 2.84 2ct7A17 ARG 68 HD3 0.03 -0.06 -0.23 -0.04 3.22 2.92 2ct7A17 SER 69 H 0.05 0.02 0.16 -0.55 8.46 8.15 2ct7A17 SER 69 HA 0.25 0.35 0.97 -0.75 4.49 5.30 2ct7A17 SER 69 HB2 0.12 -0.05 0.21 -0.04 3.95 4.19 2ct7A17 SER 69 HB3 0.09 0.17 0.04 -0.04 3.93 4.19 2ct7A17 CYS 70 H 0.24 0.22 0.19 -0.55 8.50 8.60 2ct7A17 CYS 70 HA 0.15 0.10 0.41 -0.75 4.58 4.48 2ct7A17 CYS 70 HB2 0.14 0.05 0.09 -0.04 2.97 3.21 2ct7A17 CYS 70 HB3 0.20 0.07 0.10 -0.04 2.97 3.30 2ct7A17 GLU 71 H 0.08 0.01 -0.24 -0.55 8.60 7.91 2ct7A17 GLU 71 HA 0.05 0.20 0.59 -0.75 4.29 4.38 2ct7A17 GLU 71 HB2 0.05 0.05 0.07 -0.04 2.09 2.23 2ct7A17 GLU 71 HB3 0.05 -0.10 0.14 -0.04 1.99 2.03 2ct7A17 GLU 71 HG2 0.03 0.01 -0.23 -0.04 2.34 2.12 2ct7A17 GLU 71 HG3 0.03 0.04 0.00 -0.04 2.34 2.37 2ct7A17 ASP 72 H 0.05 0.04 0.01 -0.55 8.40 7.95 2ct7A17 ASP 72 HA 0.04 0.10 0.35 -0.75 4.63 4.37 2ct7A17 ASP 72 HB2 0.05 -0.25 0.19 -0.04 2.71 2.66 2ct7A17 ASP 72 HB3 0.06 0.12 0.01 -0.04 2.70 2.85 2ct7A17 PHE 73 H 0.03 0.48 -0.39 -0.55 8.34 7.90 2ct7A17 PHE 73 HA -0.18 0.03 0.26 -0.75 4.62 3.98 2ct7A17 PHE 73 HB2 -0.90 0.04 -0.04 -0.04 3.15 2.21 2ct7A17 PHE 73 HB3 -0.55 0.04 0.05 -0.04 3.06 2.55 2ct7A17 PHE 73 HD2 -0.36 0.03 -0.15 -0.04 7.28 6.76 2ct7A17 PHE 73 HE2 -0.26 -0.03 -0.08 -0.04 7.38 6.97 2ct7A17 PHE 73 HZ -0.12 0.05 -0.08 -0.04 7.32 7.12 2ct7A17 GLN 74 H -0.02 0.34 -0.22 -0.55 8.47 8.02 2ct7A17 GLN 74 HA -0.29 0.01 0.39 -0.75 4.36 3.71 2ct7A17 GLN 74 HB2 -0.01 0.03 0.18 -0.04 2.15 2.32 2ct7A17 GLN 74 HB3 -0.01 0.16 0.21 -0.04 2.02 2.34 2ct7A17 GLN 74 HG2 -0.01 0.01 0.00 -0.04 2.40 2.36 2ct7A17 GLN 74 HG3 -0.04 -0.01 -0.30 -0.04 2.39 2.00 2ct7A17 GLN 74 HE21 -0.08 -0.11 0.03 -0.04 6.97 6.78 2ct7A17 GLN 74 HE22 -0.05 0.05 0.01 -0.04 7.69 7.65 2ct7A17 ASN 75 H -0.02 0.37 -0.20 -0.55 8.53 8.14 2ct7A17 ASN 75 HA -0.03 0.02 0.36 -0.75 4.76 4.35 2ct7A17 ASN 75 HB2 0.03 0.18 0.14 -0.04 2.88 3.19 2ct7A17 ASN 75 HB3 0.00 -0.01 0.01 -0.04 2.79 2.76 2ct7A17 ASN 75 HD21 0.02 0.07 -0.09 -0.04 7.03 6.99 2ct7A17 ASN 75 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.58 2ct7A17 TRP 76 H 0.11 0.44 -0.37 -0.55 7.97 7.60 2ct7A17 TRP 76 HA -0.09 0.04 0.47 -0.75 4.62 4.29 2ct7A17 TRP 76 HB2 -0.07 -0.01 0.07 -0.04 3.23 3.18 2ct7A17 TRP 76 HB3 -0.19 0.18 0.12 -0.04 3.23 3.31 2ct7A17 TRP 76 HD1 -0.02 0.02 -0.00 -0.04 7.22 7.17 2ct7A17 TRP 76 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.15 2ct7A17 TRP 76 HE3 -0.28 0.16 -0.73 -0.04 7.59 6.70 2ct7A17 TRP 76 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.40 2ct7A17 TRP 76 HZ3 -0.09 0.02 -0.02 -0.04 7.13 7.00 2ct7A17 TRP 76 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.13 2ct7A17 LYS 77 H -0.02 0.45 -0.16 -0.55 8.42 8.14 2ct7A17 LYS 77 HA 0.17 -0.05 0.54 -0.75 4.32 4.22 2ct7A17 LYS 77 HB2 -0.16 0.14 0.22 -0.04 1.87 2.03 2ct7A17 LYS 77 HB3 -0.07 -0.01 0.05 -0.04 1.79 1.71 2ct7A17 LYS 77 HG2 -0.80 0.24 -0.02 -0.04 1.46 0.83 2ct7A17 LYS 77 HG3 -0.66 -0.06 -0.04 -0.04 1.46 0.66 2ct7A17 LYS 77 HD2 0.40 -0.01 -0.03 -0.04 1.69 2.01 2ct7A17 LYS 77 HD3 -0.75 -0.09 -0.07 -0.04 1.68 0.72 2ct7A17 LYS 77 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.90 2ct7A17 LYS 77 HE3 0.09 0.04 0.02 -0.04 2.99 3.10 2ct7A17 ARG 78 H -0.10 0.50 0.02 -0.55 8.46 8.33 2ct7A17 ARG 78 HA -0.09 0.14 0.37 -0.75 4.34 4.01 2ct7A17 ARG 78 HB2 -0.06 -0.03 0.05 -0.04 1.90 1.82 2ct7A17 ARG 78 HB3 -0.06 -0.05 0.08 -0.04 1.80 1.72 2ct7A17 ARG 78 HG2 -0.07 0.09 0.15 -0.04 1.67 1.80 2ct7A17 ARG 78 HG3 -0.09 0.07 -0.29 -0.04 1.67 1.33 2ct7A17 ARG 78 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 2ct7A17 ARG 78 HD3 -0.04 -0.05 0.00 -0.04 3.22 3.09 2ct7A17 MET 79 H -0.21 0.19 -0.50 -0.55 8.47 7.41 2ct7A17 MET 79 HA -0.17 0.07 0.51 -0.75 4.52 4.17 2ct7A17 MET 79 HB2 -0.34 -0.00 0.15 -0.04 2.15 1.92 2ct7A17 MET 79 HB3 -0.25 -0.05 -0.02 -0.04 2.03 1.67 2ct7A17 MET 79 HG2 -0.11 -0.04 -0.02 -0.04 2.63 2.42 2ct7A17 MET 79 HG3 -0.11 0.23 0.07 -0.04 2.56 2.71 2ct7A17 MET 79 HE3 -0.08 0.01 -0.16 -0.04 2.10 1.83 2ct7A17 ASN 80 H -0.71 0.53 -0.04 -0.55 8.53 7.76 2ct7A17 ASN 80 HA -0.52 0.02 0.51 -0.75 4.76 4.02 2ct7A17 ASN 80 HB2 -2.21 0.13 0.28 -0.04 2.88 1.04 2ct7A17 ASN 80 HB3 -1.04 -0.09 0.03 -0.04 2.79 1.65 2ct7A17 ASN 80 HD21 -1.77 0.40 0.26 -0.04 7.03 5.88 2ct7A17 ASN 80 HD22 -1.60 -0.10 0.04 -0.04 7.74 6.04 2ct7A17 SER 81 H -0.37 0.19 0.14 -0.55 8.46 7.88 2ct7A17 SER 81 HA -0.09 -0.04 0.53 -0.75 4.49 4.14 2ct7A17 SER 81 HB2 0.04 -0.13 0.11 -0.04 3.95 3.92 2ct7A17 SER 81 HB3 -0.04 0.11 0.23 -0.04 3.93 4.20 2ct7A17 GLY 82 H -0.09 0.17 0.19 -0.55 8.43 8.16 2ct7A17 GLY 82 HA2 -0.07 0.24 0.73 -0.51 4.01 4.39 2ct7A17 GLY 82 HA3 -0.07 0.03 0.28 -0.51 4.01 3.74 2ct7A17 PRO 83 HA -0.02 0.08 0.40 -0.51 4.44 4.39 2ct7A17 PRO 83 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.21 2ct7A17 PRO 83 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 2ct7A17 PRO 83 HG2 -0.03 -0.00 0.07 -0.04 2.03 2.03 2ct7A17 PRO 83 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 2ct7A17 PRO 83 HD2 -0.05 0.13 0.23 -0.04 3.68 3.95 2ct7A17 PRO 83 HD3 -0.04 0.19 0.20 -0.04 3.65 3.96 2ct7A17 SER 84 H -0.03 0.15 -0.19 -0.55 8.46 7.84 2ct7A17 SER 84 HA -0.02 0.17 0.92 -0.75 4.49 4.82 2ct7A17 SER 84 HB2 -0.03 0.02 0.01 -0.04 3.95 3.92 2ct7A17 SER 84 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.88 2ct7A17 SER 85 H -0.02 0.13 0.11 -0.55 8.46 8.14 2ct7A17 SER 85 HA -0.01 -0.01 0.31 -0.75 4.49 4.02 2ct7A17 SER 85 HB2 -0.03 0.22 -0.17 -0.04 3.95 3.93 2ct7A17 SER 85 HB3 -0.02 -0.01 0.24 -0.04 3.93 4.10 2ct7A17 GLY 86 H -0.01 0.18 -0.28 -0.55 8.43 7.76 2ct7A17 GLY 86 HA2 -0.00 0.02 0.12 -0.51 4.01 3.64 2ct7A17 GLY 86 HA3 -0.02 0.19 0.22 -0.51 4.01 3.89