============================================================================= 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 -34.197 -3.695 10.786 -99.200 -91.000 HIS 11 0.900 -37.094 -9.558 7.345 -99.200 -91.000 PHE 25 1.000 -8.971 9.329 3.108 -99.200 -91.000 TRP 27 1.040 -4.403 12.037 3.378 -99.200 -91.000 TRP6 27 1.020 -5.711 12.792 5.191 -99.200 -91.000 PHE 33 1.000 -9.367 18.111 -2.315 -99.200 -91.000 PHE 35 1.000 -7.057 13.043 -3.938 -99.200 -91.000 TYR 37 0.840 -3.903 6.097 -5.823 -99.200 -91.000 HIS 50 0.900 -3.972 21.286 -10.582 -99.200 -91.000 PHE 53 1.000 0.261 13.497 -2.680 -99.200 -91.000 TRP 61 1.040 7.388 11.227 -8.337 -99.200 -91.000 TRP6 61 1.020 7.342 9.064 -7.396 -99.200 -91.000 HIS 65 0.900 10.098 7.418 -3.766 -99.200 -91.000 PHE 73 1.000 13.178 9.875 -2.916 -99.200 -91.000 TRP 76 1.040 19.775 8.831 -5.218 -99.200 -91.000 TRP6 76 1.020 19.288 11.139 -5.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct7A12 GLY 1 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 2ct7A12 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2ct7A12 SER 2 H 0.00 0.22 0.10 -0.55 8.46 8.23 2ct7A12 SER 2 HA 0.00 0.03 0.50 -0.75 4.49 4.27 2ct7A12 SER 2 HB2 0.00 0.22 -0.16 -0.04 3.95 3.97 2ct7A12 SER 2 HB3 0.00 -0.01 -0.10 -0.04 3.93 3.78 2ct7A12 SER 3 H 0.00 0.06 0.15 -0.55 8.46 8.12 2ct7A12 SER 3 HA 0.00 0.23 0.95 -0.75 4.49 4.92 2ct7A12 SER 3 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 2ct7A12 SER 3 HB3 0.00 0.04 -0.06 -0.04 3.93 3.87 2ct7A12 GLY 4 H 0.00 -0.01 0.17 -0.55 8.43 8.05 2ct7A12 GLY 4 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 2ct7A12 GLY 4 HA3 0.00 0.15 0.70 -0.51 4.01 4.35 2ct7A12 SER 5 H 0.01 0.26 0.25 -0.55 8.46 8.43 2ct7A12 SER 5 HA 0.01 0.15 0.69 -0.75 4.49 4.59 2ct7A12 SER 5 HB2 0.01 0.00 -0.21 -0.04 3.95 3.71 2ct7A12 SER 5 HB3 0.01 -0.01 -0.05 -0.04 3.93 3.84 2ct7A12 SER 6 H 0.01 0.27 0.20 -0.55 8.46 8.40 2ct7A12 SER 6 HA 0.01 0.11 0.57 -0.75 4.49 4.43 2ct7A12 SER 6 HB2 0.01 -0.03 -0.10 -0.04 3.95 3.78 2ct7A12 SER 6 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 2ct7A12 GLY 7 H 0.01 0.27 0.20 -0.55 8.43 8.36 2ct7A12 GLY 7 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 2ct7A12 GLY 7 HA3 0.02 0.12 0.56 -0.51 4.01 4.20 2ct7A12 ALA 8 H 0.02 0.14 0.16 -0.55 8.40 8.17 2ct7A12 ALA 8 HA -0.01 0.18 0.87 -0.75 4.34 4.63 2ct7A12 ALA 8 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2ct7A12 LEU 9 H -0.06 0.09 0.17 -0.55 8.37 8.02 2ct7A12 LEU 9 HA -0.20 0.16 0.50 -0.75 4.35 4.06 2ct7A12 LEU 9 HB2 -0.18 0.05 0.13 -0.04 1.64 1.60 2ct7A12 LEU 9 HB3 -0.24 -0.08 0.00 -0.04 1.64 1.29 2ct7A12 LEU 9 HG -0.37 0.02 -0.03 -0.04 1.64 1.22 2ct7A12 LEU 9 HD13 -1.35 -0.01 -0.19 -0.04 0.93 -0.66 2ct7A12 LEU 9 HD23 -0.57 0.01 0.04 -0.04 0.89 0.33 2ct7A12 PHE 10 H -1.15 0.19 0.11 -0.55 8.34 6.93 2ct7A12 PHE 10 HA -0.18 0.18 0.51 -0.75 4.62 4.37 2ct7A12 PHE 10 HB2 -0.34 0.05 0.21 -0.04 3.15 3.02 2ct7A12 PHE 10 HB3 -0.15 0.03 0.10 -0.04 3.06 3.00 2ct7A12 PHE 10 HD2 -0.10 0.01 0.05 -0.04 7.28 7.20 2ct7A12 PHE 10 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.29 2ct7A12 PHE 10 HZ -0.03 -0.08 0.04 -0.04 7.32 7.21 2ct7A12 HIS 11 H -0.08 0.34 -0.90 -0.55 8.41 7.23 2ct7A12 HIS 11 HA -0.06 -0.03 0.21 -0.75 4.63 4.00 2ct7A12 HIS 11 HB2 0.01 0.00 0.20 -0.04 3.26 3.43 2ct7A12 HIS 11 HB3 -0.00 -0.00 0.04 -0.04 3.20 3.19 2ct7A12 HIS 11 HD2 0.04 0.03 -0.14 -0.04 6.97 6.86 2ct7A12 HIS 11 HE1 0.05 -0.04 -0.04 -0.04 7.75 7.68 2ct7A12 LYS 12 H -0.29 -0.06 -0.64 -0.55 8.42 6.87 2ct7A12 LYS 12 HA -0.00 -0.00 0.43 -0.75 4.32 3.99 2ct7A12 LYS 12 HB2 0.06 0.24 -0.18 -0.04 1.87 1.95 2ct7A12 LYS 12 HB3 0.23 -0.06 -0.04 -0.04 1.79 1.88 2ct7A12 LYS 12 HG2 0.09 -0.04 -0.03 -0.04 1.46 1.43 2ct7A12 LYS 12 HG3 0.08 0.10 -0.08 -0.04 1.46 1.52 2ct7A12 LYS 12 HD2 0.05 -0.04 0.05 -0.04 1.69 1.72 2ct7A12 LYS 12 HD3 0.06 0.06 0.18 -0.04 1.68 1.95 2ct7A12 LYS 12 HE2 0.11 0.06 0.04 -0.04 2.99 3.16 2ct7A12 LYS 12 HE3 0.06 -0.04 0.02 -0.04 2.99 2.99 2ct7A12 LYS 13 H -0.02 0.15 0.07 -0.55 8.42 8.07 2ct7A12 LYS 13 HA -0.10 0.08 0.66 -0.75 4.32 4.20 2ct7A12 LYS 13 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.79 2ct7A12 LYS 13 HB3 -0.01 0.06 -0.10 -0.04 1.79 1.69 2ct7A12 LYS 13 HG2 -0.03 0.10 -0.06 -0.04 1.46 1.43 2ct7A12 LYS 13 HG3 -0.01 -0.19 -0.02 -0.04 1.46 1.19 2ct7A12 LYS 13 HD2 -0.15 -0.02 -0.00 -0.04 1.69 1.48 2ct7A12 LYS 13 HD3 -0.08 0.04 -0.01 -0.04 1.68 1.59 2ct7A12 LYS 13 HE2 -0.03 0.06 0.05 -0.04 2.99 3.02 2ct7A12 LYS 13 HE3 -0.04 -0.08 0.08 -0.04 2.99 2.91 2ct7A12 LEU 14 H 0.06 0.05 0.13 -0.55 8.37 8.05 2ct7A12 LEU 14 HA 0.06 0.26 0.90 -0.75 4.35 4.83 2ct7A12 LEU 14 HB2 0.12 -0.06 0.17 -0.04 1.64 1.82 2ct7A12 LEU 14 HB3 0.06 0.02 0.00 -0.04 1.64 1.67 2ct7A12 LEU 14 HG 0.25 0.05 -0.21 -0.04 1.64 1.69 2ct7A12 LEU 14 HD13 0.06 0.01 -0.00 -0.04 0.93 0.95 2ct7A12 LEU 14 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 2ct7A12 THR 15 H 0.04 0.06 0.12 -0.55 8.28 7.96 2ct7A12 THR 15 HA 0.01 0.04 0.43 -0.75 4.39 4.12 2ct7A12 THR 15 HB 0.01 0.04 0.14 -0.04 4.32 4.48 2ct7A12 THR 15 HG23 0.00 -0.01 0.15 -0.04 1.22 1.31 2ct7A12 GLU 16 H 0.01 0.33 0.44 -0.55 8.60 8.83 2ct7A12 GLU 16 HA -0.00 0.20 0.86 -0.75 4.29 4.60 2ct7A12 GLU 16 HB2 0.01 0.05 0.16 -0.04 2.09 2.28 2ct7A12 GLU 16 HB3 0.00 0.02 -0.03 -0.04 1.99 1.95 2ct7A12 GLU 16 HG2 0.01 -0.08 -0.45 -0.04 2.34 1.77 2ct7A12 GLU 16 HG3 0.01 0.08 -0.10 -0.04 2.34 2.29 2ct7A12 GLY 17 H 0.01 0.14 0.19 -0.55 8.43 8.23 2ct7A12 GLY 17 HA2 0.00 0.11 0.36 -0.51 4.01 3.98 2ct7A12 GLY 17 HA3 0.01 0.07 0.32 -0.51 4.01 3.89 2ct7A12 VAL 18 H 0.00 -0.07 -0.68 -0.55 8.24 6.94 2ct7A12 VAL 18 HA -0.00 0.05 0.20 -0.75 4.13 3.63 2ct7A12 VAL 18 HB -0.00 -0.05 -0.03 -0.04 2.12 1.99 2ct7A12 VAL 18 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.71 2ct7A12 VAL 18 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 2ct7A12 LEU 19 H -0.01 0.38 -0.67 -0.55 8.37 7.53 2ct7A12 LEU 19 HA -0.01 -0.06 0.29 -0.75 4.35 3.81 2ct7A12 LEU 19 HB2 -0.01 0.11 -0.10 -0.04 1.64 1.60 2ct7A12 LEU 19 HB3 -0.01 0.02 0.18 -0.04 1.64 1.79 2ct7A12 LEU 19 HG -0.00 0.01 0.04 -0.04 1.64 1.65 2ct7A12 LEU 19 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 2ct7A12 LEU 19 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 2ct7A12 MET 20 H -0.02 -0.04 -0.43 -0.55 8.47 7.43 2ct7A12 MET 20 HA -0.05 0.13 0.34 -0.75 4.52 4.19 2ct7A12 MET 20 HB2 -0.04 0.00 0.03 -0.04 2.15 2.09 2ct7A12 MET 20 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.94 2ct7A12 MET 20 HG2 -0.03 0.06 -0.19 -0.04 2.63 2.42 2ct7A12 MET 20 HG3 -0.03 -0.00 -0.06 -0.04 2.56 2.42 2ct7A12 MET 20 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 2ct7A12 ARG 21 H -0.03 -0.05 -0.35 -0.55 8.46 7.47 2ct7A12 ARG 21 HA -0.05 0.04 0.53 -0.75 4.34 4.11 2ct7A12 ARG 21 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.82 2ct7A12 ARG 21 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.74 2ct7A12 ARG 21 HG2 -0.02 -0.01 -0.28 -0.04 1.67 1.32 2ct7A12 ARG 21 HG3 -0.03 0.06 -0.01 -0.04 1.67 1.65 2ct7A12 ARG 21 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2ct7A12 ARG 21 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2ct7A12 ASP 22 H -0.06 0.14 0.20 -0.55 8.40 8.13 2ct7A12 ASP 22 HA -0.02 0.24 0.89 -0.75 4.63 4.98 2ct7A12 ASP 22 HB2 -0.08 -0.08 -0.09 -0.04 2.71 2.42 2ct7A12 ASP 22 HB3 -0.02 -0.05 -0.02 -0.04 2.70 2.57 2ct7A12 PRO 23 HA 0.01 0.11 0.43 -0.51 4.44 4.48 2ct7A12 PRO 23 HB2 0.03 -0.01 0.14 -0.04 2.28 2.40 2ct7A12 PRO 23 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2ct7A12 PRO 23 HG2 0.07 -0.15 0.12 -0.04 2.03 2.03 2ct7A12 PRO 23 HG3 0.03 0.10 0.09 -0.04 2.03 2.22 2ct7A12 PRO 23 HD2 0.04 0.12 0.13 -0.04 3.68 3.92 2ct7A12 PRO 23 HD3 0.02 0.22 0.16 -0.04 3.65 4.00 2ct7A12 LYS 24 H 0.08 0.12 0.05 -0.55 8.42 8.12 2ct7A12 LYS 24 HA 0.07 0.25 0.86 -0.75 4.32 4.75 2ct7A12 LYS 24 HB2 0.14 0.01 -0.06 -0.04 1.87 1.92 2ct7A12 LYS 24 HB3 0.37 -0.20 0.22 -0.04 1.79 2.13 2ct7A12 LYS 24 HG2 0.10 0.11 0.05 -0.04 1.46 1.67 2ct7A12 LYS 24 HG3 0.28 0.02 -0.01 -0.04 1.46 1.72 2ct7A12 LYS 24 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.55 2ct7A12 LYS 24 HD3 -0.00 -0.17 -0.22 -0.04 1.68 1.24 2ct7A12 LYS 24 HE2 -0.01 0.02 -0.53 -0.04 2.99 2.42 2ct7A12 LYS 24 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 2ct7A12 PHE 25 H 0.10 0.24 -0.04 -0.55 8.34 8.09 2ct7A12 PHE 25 HA -0.18 0.12 0.50 -0.75 4.62 4.31 2ct7A12 PHE 25 HB2 -0.20 0.01 0.07 -0.04 3.15 2.99 2ct7A12 PHE 25 HB3 -0.32 0.01 0.18 -0.04 3.06 2.88 2ct7A12 PHE 25 HD2 -0.49 -0.01 -0.08 -0.04 7.28 6.65 2ct7A12 PHE 25 HE2 -0.78 0.04 -0.15 -0.04 7.38 6.45 2ct7A12 PHE 25 HZ -0.27 0.07 -0.06 -0.04 7.32 7.02 2ct7A12 LEU 26 H -0.35 0.47 0.54 -0.55 8.37 8.48 2ct7A12 LEU 26 HA -0.30 0.23 0.99 -0.75 4.35 4.52 2ct7A12 LEU 26 HB2 -0.67 0.04 -0.00 -0.04 1.64 0.97 2ct7A12 LEU 26 HB3 -0.37 -0.18 0.23 -0.04 1.64 1.28 2ct7A12 LEU 26 HG -0.85 -0.04 -0.04 -0.04 1.64 0.66 2ct7A12 LEU 26 HD13 -0.23 -0.04 -0.28 -0.04 0.93 0.34 2ct7A12 LEU 26 HD23 -0.20 0.01 0.01 -0.04 0.89 0.66 2ct7A12 TRP 27 H 0.20 0.38 0.16 -0.55 7.97 8.17 2ct7A12 TRP 27 HA -0.51 0.07 0.71 -0.75 4.62 4.12 2ct7A12 TRP 27 HB2 -0.20 -0.26 0.06 -0.04 3.23 2.78 2ct7A12 TRP 27 HB3 -0.65 -0.01 -0.16 -0.04 3.23 2.37 2ct7A12 TRP 27 HD1 -0.17 -0.06 0.04 -0.04 7.22 6.99 2ct7A12 TRP 27 HE1 -0.02 0.04 -0.08 -0.04 10.20 10.09 2ct7A12 TRP 27 HE3 -0.06 0.03 -0.39 -0.04 7.59 7.12 2ct7A12 TRP 27 HZ2 0.07 0.00 -0.05 -0.04 7.44 7.42 2ct7A12 TRP 27 HZ3 0.11 0.10 -0.06 -0.04 7.13 7.24 2ct7A12 TRP 27 HH2 0.10 0.01 -0.04 -0.04 7.19 7.21 2ct7A12 CYS 28 H -0.03 -0.07 0.18 -0.55 8.50 8.03 2ct7A12 CYS 28 HA -1.24 0.21 0.48 -0.75 4.58 3.27 2ct7A12 CYS 28 HB2 -0.26 -0.22 0.21 -0.04 2.97 2.67 2ct7A12 CYS 28 HB3 -0.46 0.02 0.14 -0.04 2.97 2.63 2ct7A12 ALA 29 H -0.51 0.20 0.17 -0.55 8.40 7.71 2ct7A12 ALA 29 HA -0.41 0.19 0.51 -0.75 4.34 3.88 2ct7A12 ALA 29 HB3 -0.11 0.03 0.21 -0.04 1.41 1.50 2ct7A12 GLN 30 H -0.36 -0.27 -0.63 -0.55 8.47 6.67 2ct7A12 GLN 30 HA -0.18 0.33 0.90 -0.75 4.36 4.65 2ct7A12 GLN 30 HB2 -0.16 -0.20 0.10 -0.04 2.15 1.84 2ct7A12 GLN 30 HB3 -0.11 0.09 -0.03 -0.04 2.02 1.93 2ct7A12 GLN 30 HG2 -0.09 0.10 -0.05 -0.04 2.40 2.33 2ct7A12 GLN 30 HG3 -0.14 -0.05 -0.38 -0.04 2.39 1.78 2ct7A12 GLN 30 HE21 -0.06 0.05 -0.03 -0.04 6.97 6.89 2ct7A12 GLN 30 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 2ct7A12 CYS 31 H -0.20 -0.05 0.07 -0.55 8.50 7.77 2ct7A12 CYS 31 HA -0.12 0.21 0.44 -0.75 4.58 4.35 2ct7A12 CYS 31 HB2 -0.05 0.12 0.05 -0.04 2.97 3.05 2ct7A12 CYS 31 HB3 -0.07 -0.03 0.11 -0.04 2.97 2.95 2ct7A12 SER 32 H -0.37 -0.14 -0.20 -0.55 8.46 7.20 2ct7A12 SER 32 HA -0.93 0.09 0.26 -0.75 4.49 3.15 2ct7A12 SER 32 HB2 -0.38 0.24 -0.25 -0.04 3.95 3.51 2ct7A12 SER 32 HB3 -0.93 -0.02 0.09 -0.04 3.93 3.03 2ct7A12 PHE 33 H 0.16 -0.20 -0.04 -0.55 8.34 7.72 2ct7A12 PHE 33 HA 0.13 0.16 0.28 -0.75 4.62 4.44 2ct7A12 PHE 33 HB2 0.21 -0.16 0.12 -0.04 3.15 3.28 2ct7A12 PHE 33 HB3 0.47 -0.08 0.08 -0.04 3.06 3.49 2ct7A12 PHE 33 HD2 0.20 -0.02 -0.27 -0.04 7.28 7.15 2ct7A12 PHE 33 HE2 0.08 0.04 -0.12 -0.04 7.38 7.35 2ct7A12 PHE 33 HZ 0.04 0.05 -0.05 -0.04 7.32 7.31 2ct7A12 GLY 34 H 0.42 -0.16 -0.11 -0.55 8.43 8.04 2ct7A12 GLY 34 HA2 -0.34 -0.02 0.21 -0.51 4.01 3.36 2ct7A12 GLY 34 HA3 0.36 0.26 0.69 -0.51 4.01 4.81 2ct7A12 PHE 35 H -0.61 0.22 0.12 -0.55 8.34 7.51 2ct7A12 PHE 35 HA 0.08 0.21 0.66 -0.75 4.62 4.81 2ct7A12 PHE 35 HB2 -0.06 -0.03 0.15 -0.04 3.15 3.16 2ct7A12 PHE 35 HB3 -0.10 0.08 -0.22 -0.04 3.06 2.78 2ct7A12 PHE 35 HD2 -0.16 -0.03 -0.33 -0.04 7.28 6.71 2ct7A12 PHE 35 HE2 0.00 -0.15 -0.06 -0.04 7.38 7.14 2ct7A12 PHE 35 HZ 0.05 -0.07 -0.20 -0.04 7.32 7.06 2ct7A12 ILE 36 H 0.34 0.23 0.17 -0.55 8.25 8.44 2ct7A12 ILE 36 HA 0.12 0.22 1.19 -0.75 4.18 4.96 2ct7A12 ILE 36 HB 0.13 0.05 0.17 -0.04 1.89 2.19 2ct7A12 ILE 36 HG12 0.18 -0.04 -0.18 -0.04 1.49 1.41 2ct7A12 ILE 36 HG13 0.11 0.05 -0.03 -0.04 1.21 1.30 2ct7A12 ILE 36 HG23 0.11 -0.05 0.05 -0.04 0.93 0.99 2ct7A12 ILE 36 HD13 0.20 0.01 -0.28 -0.04 0.88 0.77 2ct7A12 TYR 37 H 0.45 0.25 0.28 -0.55 8.29 8.71 2ct7A12 TYR 37 HA 0.12 0.19 0.67 -0.75 4.56 4.79 2ct7A12 TYR 37 HB2 0.03 0.02 0.12 -0.04 3.06 3.19 2ct7A12 TYR 37 HB3 0.14 0.02 0.09 -0.04 2.98 3.18 2ct7A12 TYR 37 HD2 -0.07 -0.02 0.12 -0.04 7.15 7.14 2ct7A12 TYR 37 HE2 -0.09 0.05 -0.03 -0.04 6.85 6.74 2ct7A12 GLU 38 H 0.16 0.04 0.03 -0.55 8.60 8.29 2ct7A12 GLU 38 HA -0.22 0.01 0.32 -0.75 4.29 3.65 2ct7A12 GLU 38 HB2 -0.10 0.13 -0.18 -0.04 2.09 1.90 2ct7A12 GLU 38 HB3 -0.11 0.01 0.18 -0.04 1.99 2.02 2ct7A12 GLU 38 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 2ct7A12 GLU 38 HG3 0.01 -0.10 0.05 -0.04 2.34 2.26 2ct7A12 ARG 39 H -2.55 -0.04 -0.37 -0.55 8.46 4.95 2ct7A12 ARG 39 HA -0.39 0.24 0.95 -0.75 4.34 4.38 2ct7A12 ARG 39 HB2 -0.47 0.16 -0.03 -0.04 1.90 1.52 2ct7A12 ARG 39 HB3 -0.34 -0.06 -0.01 -0.04 1.80 1.35 2ct7A12 ARG 39 HG2 -0.14 -0.15 0.09 -0.04 1.67 1.43 2ct7A12 ARG 39 HG3 -0.19 0.07 0.14 -0.04 1.67 1.64 2ct7A12 ARG 39 HD2 -0.05 0.01 0.07 -0.04 3.22 3.21 2ct7A12 ARG 39 HD3 -0.10 -0.01 0.05 -0.04 3.22 3.11 2ct7A12 GLU 40 H -0.17 0.19 0.10 -0.55 8.60 8.16 2ct7A12 GLU 40 HA -0.04 0.22 0.86 -0.75 4.29 4.58 2ct7A12 GLU 40 HB2 -0.04 0.01 0.18 -0.04 2.09 2.20 2ct7A12 GLU 40 HB3 -0.08 0.04 -0.05 -0.04 1.99 1.86 2ct7A12 GLU 40 HG2 -0.09 0.02 0.03 -0.04 2.34 2.27 2ct7A12 GLU 40 HG3 -0.07 -0.01 -0.07 -0.04 2.34 2.16 2ct7A12 GLN 41 H -0.02 0.17 -0.16 -0.55 8.47 7.91 2ct7A12 GLN 41 HA -0.07 0.24 0.91 -0.75 4.36 4.69 2ct7A12 GLN 41 HB2 -0.13 0.02 0.08 -0.04 2.15 2.07 2ct7A12 GLN 41 HB3 -0.09 0.04 -0.09 -0.04 2.02 1.84 2ct7A12 GLN 41 HG2 -0.09 -0.06 0.07 -0.04 2.40 2.28 2ct7A12 GLN 41 HG3 -0.22 -0.14 -0.09 -0.04 2.39 1.91 2ct7A12 GLN 41 HE21 -0.17 0.48 0.10 -0.04 6.97 7.34 2ct7A12 GLN 41 HE22 -0.12 -0.03 -0.01 -0.04 7.69 7.49 2ct7A12 LEU 42 H -0.16 0.26 0.09 -0.55 8.37 8.01 2ct7A12 LEU 42 HA -0.28 0.03 0.54 -0.75 4.35 3.88 2ct7A12 LEU 42 HB2 -0.06 0.11 0.16 -0.04 1.64 1.82 2ct7A12 LEU 42 HB3 -0.27 -0.05 0.24 -0.04 1.64 1.53 2ct7A12 LEU 42 HG -0.02 0.03 -0.02 -0.04 1.64 1.58 2ct7A12 LEU 42 HD13 0.13 0.04 0.07 -0.04 0.93 1.12 2ct7A12 LEU 42 HD23 -0.02 -0.05 0.09 -0.04 0.89 0.87 2ct7A12 GLU 43 H -0.38 0.29 -1.08 -0.55 8.60 6.89 2ct7A12 GLU 43 HA -1.04 0.11 0.67 -0.75 4.29 3.27 2ct7A12 GLU 43 HB2 -0.39 -0.02 -0.03 -0.04 2.09 1.62 2ct7A12 GLU 43 HB3 -0.53 0.04 -0.10 -0.04 1.99 1.35 2ct7A12 GLU 43 HG2 -1.49 0.04 -0.14 -0.04 2.34 0.71 2ct7A12 GLU 43 HG3 -0.91 -0.14 -0.74 -0.04 2.34 0.51 2ct7A12 ALA 44 H -0.57 0.29 0.07 -0.55 8.40 7.64 2ct7A12 ALA 44 HA -0.17 0.20 0.88 -0.75 4.34 4.50 2ct7A12 ALA 44 HB3 -0.44 -0.01 -0.10 -0.04 1.41 0.82 2ct7A12 THR 45 H -0.08 0.23 0.09 -0.55 8.28 7.97 2ct7A12 THR 45 HA 0.01 0.33 0.86 -0.75 4.39 4.84 2ct7A12 THR 45 HB -0.14 0.01 -0.01 -0.04 4.32 4.14 2ct7A12 THR 45 HG23 -0.19 0.03 -0.31 -0.04 1.22 0.71 2ct7A12 CYS 46 H 0.18 0.25 0.15 -0.55 8.50 8.53 2ct7A12 CYS 46 HA 0.10 0.23 0.58 -0.75 4.58 4.75 2ct7A12 CYS 46 HB2 0.34 0.11 0.14 -0.04 2.97 3.52 2ct7A12 CYS 46 HB3 0.19 -0.25 0.26 -0.04 2.97 3.14 2ct7A12 PRO 47 HA -0.05 0.16 0.37 -0.51 4.44 4.40 2ct7A12 PRO 47 HB2 -0.13 0.08 0.05 -0.04 2.28 2.24 2ct7A12 PRO 47 HB3 -0.32 0.08 0.11 -0.04 2.02 1.85 2ct7A12 PRO 47 HG2 -1.14 0.02 0.01 -0.04 2.03 0.88 2ct7A12 PRO 47 HG3 -1.11 0.10 0.06 -0.04 2.03 1.03 2ct7A12 PRO 47 HD2 -0.37 -0.06 0.24 -0.04 3.68 3.46 2ct7A12 PRO 47 HD3 -0.90 0.29 0.25 -0.04 3.65 3.25 2ct7A12 GLN 48 H 0.21 -0.22 -0.54 -0.55 8.47 7.38 2ct7A12 GLN 48 HA 0.18 0.32 0.90 -0.75 4.36 5.00 2ct7A12 GLN 48 HB2 0.38 0.10 -0.04 -0.04 2.15 2.55 2ct7A12 GLN 48 HB3 0.47 -0.17 0.07 -0.04 2.02 2.34 2ct7A12 GLN 48 HG2 0.10 -0.09 -0.20 -0.04 2.40 2.18 2ct7A12 GLN 48 HG3 0.08 0.07 -0.13 -0.04 2.39 2.36 2ct7A12 GLN 48 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.81 2ct7A12 GLN 48 HE22 -0.07 0.06 -0.03 -0.04 7.69 7.61 2ct7A12 CYS 49 H 0.21 -0.13 0.05 -0.55 8.50 8.07 2ct7A12 CYS 49 HA 0.08 0.23 0.58 -0.75 4.58 4.72 2ct7A12 CYS 49 HB2 0.11 -0.15 0.12 -0.04 2.97 3.01 2ct7A12 CYS 49 HB3 0.06 0.09 0.07 -0.04 2.97 3.15 2ct7A12 HIS 50 H 0.23 0.05 -0.02 -0.55 8.41 8.12 2ct7A12 HIS 50 HA 0.03 0.14 0.27 -0.75 4.63 4.32 2ct7A12 HIS 50 HB2 0.03 0.19 -0.47 -0.04 3.26 2.97 2ct7A12 HIS 50 HB3 0.02 -0.05 0.20 -0.04 3.20 3.33 2ct7A12 HIS 50 HD2 0.02 -0.10 -0.42 -0.04 6.97 6.43 2ct7A12 HIS 50 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 2ct7A12 GLN 51 H 0.16 -0.14 -0.17 -0.55 8.47 7.77 2ct7A12 GLN 51 HA 0.11 0.26 0.87 -0.75 4.36 4.85 2ct7A12 GLN 51 HB2 0.10 0.07 -0.12 -0.04 2.15 2.16 2ct7A12 GLN 51 HB3 0.15 -0.10 -0.10 -0.04 2.02 1.93 2ct7A12 GLN 51 HG2 0.13 -0.04 0.03 -0.04 2.40 2.48 2ct7A12 GLN 51 HG3 0.09 0.10 -0.00 -0.04 2.39 2.54 2ct7A12 GLN 51 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 2ct7A12 GLN 51 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.62 2ct7A12 THR 52 H 0.12 0.19 0.12 -0.55 8.28 8.16 2ct7A12 THR 52 HA -0.02 0.46 0.82 -0.75 4.39 4.89 2ct7A12 THR 52 HB 0.13 -0.02 0.18 -0.04 4.32 4.58 2ct7A12 THR 52 HG23 -0.27 -0.02 -0.11 -0.04 1.22 0.79 2ct7A12 PHE 53 H -0.09 0.50 0.26 -0.55 8.34 8.47 2ct7A12 PHE 53 HA 0.16 -0.00 1.04 -0.75 4.62 5.07 2ct7A12 PHE 53 HB2 0.06 0.06 -0.26 -0.04 3.15 2.96 2ct7A12 PHE 53 HB3 0.05 -0.07 -0.28 -0.04 3.06 2.72 2ct7A12 PHE 53 HD2 0.01 0.11 -0.15 -0.04 7.28 7.21 2ct7A12 PHE 53 HE2 0.03 0.05 -0.16 -0.04 7.38 7.26 2ct7A12 PHE 53 HZ -0.05 -0.09 -0.52 -0.04 7.32 6.63 2ct7A12 CYS 54 H 0.29 0.50 0.20 -0.55 8.50 8.95 2ct7A12 CYS 54 HA -0.23 0.20 0.36 -0.75 4.58 4.15 2ct7A12 CYS 54 HB2 0.29 0.15 0.13 -0.04 2.97 3.50 2ct7A12 CYS 54 HB3 0.17 -0.26 0.10 -0.04 2.97 2.93 2ct7A12 VAL 55 H -0.23 0.13 0.14 -0.55 8.24 7.73 2ct7A12 VAL 55 HA -0.26 0.22 0.65 -0.75 4.13 3.98 2ct7A12 VAL 55 HB -0.49 0.05 0.05 -0.04 2.12 1.69 2ct7A12 VAL 55 HG13 -0.64 0.01 -0.11 -0.04 0.97 0.18 2ct7A12 VAL 55 HG23 -0.15 0.01 -0.04 -0.04 0.95 0.73 2ct7A12 ARG 56 H -0.02 -0.11 -0.04 -0.55 8.46 7.73 2ct7A12 ARG 56 HA 0.02 0.28 0.69 -0.75 4.34 4.58 2ct7A12 ARG 56 HB2 0.07 -0.16 0.20 -0.04 1.90 1.97 2ct7A12 ARG 56 HB3 0.08 0.07 0.04 -0.04 1.80 1.94 2ct7A12 ARG 56 HG2 0.03 0.12 -0.01 -0.04 1.67 1.77 2ct7A12 ARG 56 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.54 2ct7A12 ARG 56 HD2 0.07 -0.05 0.06 -0.04 3.22 3.25 2ct7A12 ARG 56 HD3 0.07 -0.02 0.04 -0.04 3.22 3.27 2ct7A12 CYS 57 H 0.13 -0.01 0.07 -0.55 8.50 8.14 2ct7A12 CYS 57 HA 0.11 0.18 0.42 -0.75 4.58 4.54 2ct7A12 CYS 57 HB2 0.16 0.10 -0.01 -0.04 2.97 3.18 2ct7A12 CYS 57 HB3 0.17 -0.02 0.10 -0.04 2.97 3.18 2ct7A12 LYS 58 H 0.15 -0.17 -0.56 -0.55 8.42 7.29 2ct7A12 LYS 58 HA 0.40 0.36 0.17 -0.75 4.32 4.49 2ct7A12 LYS 58 HB2 0.10 0.25 0.17 -0.04 1.87 2.35 2ct7A12 LYS 58 HB3 0.10 -0.13 0.15 -0.04 1.79 1.87 2ct7A12 LYS 58 HG2 0.14 0.15 -0.71 -0.04 1.46 0.99 2ct7A12 LYS 58 HG3 0.20 -0.00 -0.14 -0.04 1.46 1.47 2ct7A12 LYS 58 HD2 0.39 0.08 0.03 -0.04 1.69 2.15 2ct7A12 LYS 58 HD3 0.19 -0.08 -0.20 -0.04 1.68 1.54 2ct7A12 LYS 58 HE2 0.01 -0.11 0.15 -0.04 2.99 3.00 2ct7A12 LYS 58 HE3 0.08 0.14 0.03 -0.04 2.99 3.20 2ct7A12 ARG 59 H 0.23 -0.06 -0.08 -0.55 8.46 8.00 2ct7A12 ARG 59 HA 0.11 0.24 0.85 -0.75 4.34 4.79 2ct7A12 ARG 59 HB2 0.14 0.04 0.05 -0.04 1.90 2.09 2ct7A12 ARG 59 HB3 0.15 0.06 -0.25 -0.04 1.80 1.72 2ct7A12 ARG 59 HG2 0.23 -0.19 -0.16 -0.04 1.67 1.50 2ct7A12 ARG 59 HG3 0.21 0.23 -0.46 -0.04 1.67 1.61 2ct7A12 ARG 59 HD2 0.44 -0.00 -0.09 -0.04 3.22 3.54 2ct7A12 ARG 59 HD3 0.22 0.05 -0.05 -0.04 3.22 3.40 2ct7A12 GLN 60 H 0.13 0.17 0.10 -0.55 8.47 8.32 2ct7A12 GLN 60 HA 0.20 -0.00 0.42 -0.75 4.36 4.22 2ct7A12 GLN 60 HB2 0.11 -0.02 0.16 -0.04 2.15 2.35 2ct7A12 GLN 60 HB3 0.13 0.01 0.14 -0.04 2.02 2.26 2ct7A12 GLN 60 HG2 0.13 0.21 -0.03 -0.04 2.40 2.67 2ct7A12 GLN 60 HG3 0.12 -0.05 0.05 -0.04 2.39 2.47 2ct7A12 GLN 60 HE21 0.07 -0.04 0.02 -0.04 6.97 6.98 2ct7A12 GLN 60 HE22 0.06 0.01 0.02 -0.04 7.69 7.74 2ct7A12 TRP 61 H 0.34 0.31 0.53 -0.55 7.97 8.60 2ct7A12 TRP 61 HA -0.12 -0.06 0.42 -0.75 4.62 4.10 2ct7A12 TRP 61 HB2 -0.07 -0.15 -0.18 -0.04 3.23 2.79 2ct7A12 TRP 61 HB3 -0.03 0.11 0.05 -0.04 3.23 3.32 2ct7A12 TRP 61 HD1 -0.06 -0.01 -0.19 -0.04 7.22 6.91 2ct7A12 TRP 61 HE1 -0.10 -0.00 -0.13 -0.04 10.20 9.93 2ct7A12 TRP 61 HE3 -0.35 -0.17 0.05 -0.04 7.59 7.09 2ct7A12 TRP 61 HZ2 -0.15 -0.02 -0.02 -0.04 7.44 7.21 2ct7A12 TRP 61 HZ3 -0.77 -0.19 0.06 -0.04 7.13 6.19 2ct7A12 TRP 61 HH2 -0.31 0.04 -0.04 -0.04 7.19 6.84 2ct7A12 GLU 62 H -1.65 0.17 0.17 -0.55 8.60 6.74 2ct7A12 GLU 62 HA -0.25 0.20 0.74 -0.75 4.29 4.22 2ct7A12 GLU 62 HB2 0.05 0.24 -0.14 -0.04 2.09 2.20 2ct7A12 GLU 62 HB3 -0.43 -0.10 0.02 -0.04 1.99 1.44 2ct7A12 GLU 62 HG2 0.08 0.08 -0.03 -0.04 2.34 2.43 2ct7A12 GLU 62 HG3 -0.22 -0.30 -0.09 -0.04 2.34 1.68 2ct7A12 GLU 63 H -0.21 0.25 0.12 -0.55 8.60 8.21 2ct7A12 GLU 63 HA -0.17 0.11 0.37 -0.75 4.29 3.84 2ct7A12 GLU 63 HB2 -0.13 -0.03 0.17 -0.04 2.09 2.06 2ct7A12 GLU 63 HB3 -0.10 0.08 -0.01 -0.04 1.99 1.92 2ct7A12 GLU 63 HG2 -0.01 0.05 0.04 -0.04 2.34 2.37 2ct7A12 GLU 63 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.32 2ct7A12 GLN 64 H -0.35 0.12 -0.11 -0.55 8.47 7.59 2ct7A12 GLN 64 HA -0.33 0.11 0.33 -0.75 4.36 3.71 2ct7A12 GLN 64 HB2 -0.77 -0.03 -0.02 -0.04 2.15 1.28 2ct7A12 GLN 64 HB3 -1.13 0.07 -0.03 -0.04 2.02 0.88 2ct7A12 GLN 64 HG2 -0.60 -0.09 0.06 -0.04 2.40 1.72 2ct7A12 GLN 64 HG3 -2.35 0.09 -0.01 -0.04 2.39 0.07 2ct7A12 GLN 64 HE21 -0.11 -0.03 -0.00 -0.04 6.97 6.79 2ct7A12 GLN 64 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.66 2ct7A12 HIS 65 H -0.46 0.04 -0.45 -0.55 8.41 7.00 2ct7A12 HIS 65 HA -0.40 -0.01 0.26 -0.75 4.63 3.72 2ct7A12 HIS 65 HB2 -2.39 -0.05 0.06 -0.04 3.26 0.85 2ct7A12 HIS 65 HB3 -2.02 0.08 0.07 -0.04 3.20 1.28 2ct7A12 HIS 65 HD2 -1.03 0.06 -0.06 -0.04 6.97 5.90 2ct7A12 HIS 65 HE1 -0.01 -0.28 -0.46 -0.04 7.75 6.96 2ct7A12 ARG 66 H -0.56 0.44 -0.35 -0.55 8.46 7.44 2ct7A12 ARG 66 HA 0.31 -0.04 0.40 -0.75 4.34 4.26 2ct7A12 ARG 66 HB2 0.28 -0.09 0.09 -0.04 1.90 2.14 2ct7A12 ARG 66 HB3 0.05 -0.03 0.18 -0.04 1.80 1.95 2ct7A12 ARG 66 HG2 -0.00 -0.12 0.05 -0.04 1.67 1.56 2ct7A12 ARG 66 HG3 -0.06 -0.02 0.03 -0.04 1.67 1.58 2ct7A12 ARG 66 HD2 0.04 0.02 -0.61 -0.04 3.22 2.63 2ct7A12 ARG 66 HD3 0.07 -0.06 -0.08 -0.04 3.22 3.11 2ct7A12 GLY 67 H -0.10 0.41 -0.37 -0.55 8.43 7.83 2ct7A12 GLY 67 HA2 0.02 0.14 0.81 -0.51 4.01 4.47 2ct7A12 GLY 67 HA3 -0.02 -0.05 0.33 -0.51 4.01 3.77 2ct7A12 ARG 68 H 0.02 0.58 -0.32 -0.55 8.46 8.19 2ct7A12 ARG 68 HA 0.05 0.12 0.70 -0.75 4.34 4.45 2ct7A12 ARG 68 HB2 0.02 -0.02 -0.09 -0.04 1.90 1.76 2ct7A12 ARG 68 HB3 0.05 -0.26 0.05 -0.04 1.80 1.60 2ct7A12 ARG 68 HG2 0.03 -0.01 -0.09 -0.04 1.67 1.56 2ct7A12 ARG 68 HG3 -0.03 0.03 -0.86 -0.04 1.67 0.77 2ct7A12 ARG 68 HD2 -0.19 0.00 -0.32 -0.04 3.22 2.67 2ct7A12 ARG 68 HD3 -0.00 -0.03 -0.23 -0.04 3.22 2.92 2ct7A12 SER 69 H 0.07 0.03 0.16 -0.55 8.46 8.18 2ct7A12 SER 69 HA 0.23 0.33 0.89 -0.75 4.49 5.18 2ct7A12 SER 69 HB2 0.11 -0.10 0.21 -0.04 3.95 4.13 2ct7A12 SER 69 HB3 0.09 0.18 0.07 -0.04 3.93 4.23 2ct7A12 CYS 70 H 0.21 0.22 0.18 -0.55 8.50 8.56 2ct7A12 CYS 70 HA 0.12 0.10 0.40 -0.75 4.58 4.45 2ct7A12 CYS 70 HB2 0.13 0.04 0.10 -0.04 2.97 3.20 2ct7A12 CYS 70 HB3 0.17 0.09 0.08 -0.04 2.97 3.26 2ct7A12 GLU 71 H 0.09 0.01 -0.23 -0.55 8.60 7.92 2ct7A12 GLU 71 HA 0.05 0.20 0.56 -0.75 4.29 4.35 2ct7A12 GLU 71 HB2 0.05 0.06 0.07 -0.04 2.09 2.23 2ct7A12 GLU 71 HB3 0.05 -0.11 0.14 -0.04 1.99 2.03 2ct7A12 GLU 71 HG2 0.03 0.01 -0.15 -0.04 2.34 2.19 2ct7A12 GLU 71 HG3 0.03 0.03 -0.02 -0.04 2.34 2.34 2ct7A12 ASP 72 H 0.05 0.04 0.00 -0.55 8.40 7.95 2ct7A12 ASP 72 HA 0.04 0.10 0.34 -0.75 4.63 4.37 2ct7A12 ASP 72 HB2 0.06 -0.23 0.18 -0.04 2.71 2.67 2ct7A12 ASP 72 HB3 0.06 0.12 -0.00 -0.04 2.70 2.83 2ct7A12 PHE 73 H 0.05 0.44 -0.40 -0.55 8.34 7.88 2ct7A12 PHE 73 HA -0.17 0.02 0.25 -0.75 4.62 3.96 2ct7A12 PHE 73 HB2 -0.83 0.05 -0.06 -0.04 3.15 2.27 2ct7A12 PHE 73 HB3 -0.57 0.02 0.05 -0.04 3.06 2.52 2ct7A12 PHE 73 HD2 -0.38 0.03 -0.15 -0.04 7.28 6.74 2ct7A12 PHE 73 HE2 -0.26 -0.06 -0.09 -0.04 7.38 6.93 2ct7A12 PHE 73 HZ -0.14 0.06 -0.08 -0.04 7.32 7.12 2ct7A12 GLN 74 H 0.01 0.35 -0.21 -0.55 8.47 8.08 2ct7A12 GLN 74 HA -0.24 0.00 0.37 -0.75 4.36 3.74 2ct7A12 GLN 74 HB2 0.02 0.03 0.17 -0.04 2.15 2.34 2ct7A12 GLN 74 HB3 0.00 0.15 0.22 -0.04 2.02 2.35 2ct7A12 GLN 74 HG2 -0.02 0.01 -0.21 -0.04 2.40 2.14 2ct7A12 GLN 74 HG3 -0.04 -0.05 -0.01 -0.04 2.39 2.25 2ct7A12 GLN 74 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 2ct7A12 GLN 74 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2ct7A12 ASN 75 H -0.01 0.40 -0.18 -0.55 8.53 8.19 2ct7A12 ASN 75 HA -0.03 0.01 0.35 -0.75 4.76 4.34 2ct7A12 ASN 75 HB2 0.03 0.17 0.13 -0.04 2.88 3.17 2ct7A12 ASN 75 HB3 0.00 -0.01 0.02 -0.04 2.79 2.76 2ct7A12 ASN 75 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 2ct7A12 ASN 75 HD22 -0.01 0.02 0.03 -0.04 7.74 7.73 2ct7A12 TRP 76 H 0.09 0.45 -0.41 -0.55 7.97 7.56 2ct7A12 TRP 76 HA -0.10 0.04 0.50 -0.75 4.62 4.30 2ct7A12 TRP 76 HB2 -0.09 -0.01 0.07 -0.04 3.23 3.16 2ct7A12 TRP 76 HB3 -0.24 0.18 0.14 -0.04 3.23 3.27 2ct7A12 TRP 76 HD1 -0.03 0.02 -0.00 -0.04 7.22 7.16 2ct7A12 TRP 76 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.15 2ct7A12 TRP 76 HE3 -0.34 0.16 -0.74 -0.04 7.59 6.63 2ct7A12 TRP 76 HZ2 -0.03 0.02 -0.01 -0.04 7.44 7.39 2ct7A12 TRP 76 HZ3 -0.13 0.01 -0.03 -0.04 7.13 6.94 2ct7A12 TRP 76 HH2 -0.04 0.03 -0.02 -0.04 7.19 7.12 2ct7A12 LYS 77 H -0.02 0.48 -0.12 -0.55 8.42 8.21 2ct7A12 LYS 77 HA 0.16 -0.04 0.52 -0.75 4.32 4.20 2ct7A12 LYS 77 HB2 -0.14 0.13 0.20 -0.04 1.87 2.02 2ct7A12 LYS 77 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.67 2ct7A12 LYS 77 HG2 -0.79 0.23 -0.04 -0.04 1.46 0.82 2ct7A12 LYS 77 HG3 -0.59 -0.05 -0.05 -0.04 1.46 0.72 2ct7A12 LYS 77 HD2 0.33 -0.01 -0.04 -0.04 1.69 1.93 2ct7A12 LYS 77 HD3 -0.90 -0.09 -0.08 -0.04 1.68 0.57 2ct7A12 LYS 77 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 2ct7A12 LYS 77 HE3 0.09 0.01 -0.00 -0.04 2.99 3.05 2ct7A12 ARG 78 H -0.10 0.50 -0.01 -0.55 8.46 8.29 2ct7A12 ARG 78 HA -0.09 0.05 0.32 -0.75 4.34 3.87 2ct7A12 ARG 78 HB2 -0.06 -0.01 0.03 -0.04 1.90 1.81 2ct7A12 ARG 78 HB3 -0.06 -0.06 0.05 -0.04 1.80 1.69 2ct7A12 ARG 78 HG2 -0.07 0.13 0.15 -0.04 1.67 1.83 2ct7A12 ARG 78 HG3 -0.09 0.08 -0.27 -0.04 1.67 1.35 2ct7A12 ARG 78 HD2 -0.04 -0.06 -0.03 -0.04 3.22 3.05 2ct7A12 ARG 78 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.10 2ct7A12 MET 79 H -0.21 0.21 -0.38 -0.55 8.47 7.54 2ct7A12 MET 79 HA -0.17 0.05 0.52 -0.75 4.52 4.17 2ct7A12 MET 79 HB2 -0.33 -0.01 0.19 -0.04 2.15 1.96 2ct7A12 MET 79 HB3 -0.25 -0.05 0.01 -0.04 2.03 1.69 2ct7A12 MET 79 HG2 -0.11 -0.04 0.01 -0.04 2.63 2.45 2ct7A12 MET 79 HG3 -0.11 0.23 0.11 -0.04 2.56 2.74 2ct7A12 MET 79 HE3 -0.07 -0.02 -0.11 -0.04 2.10 1.85 2ct7A12 ASN 80 H -0.72 0.46 -0.03 -0.55 8.53 7.70 2ct7A12 ASN 80 HA -0.50 0.00 0.54 -0.75 4.76 4.05 2ct7A12 ASN 80 HB2 -2.18 0.12 0.28 -0.04 2.88 1.07 2ct7A12 ASN 80 HB3 -1.00 -0.10 0.02 -0.04 2.79 1.68 2ct7A12 ASN 80 HD21 -1.60 0.31 0.25 -0.04 7.03 5.94 2ct7A12 ASN 80 HD22 -1.39 -0.10 0.05 -0.04 7.74 6.26 2ct7A12 SER 81 H -0.40 0.15 0.15 -0.55 8.46 7.81 2ct7A12 SER 81 HA -0.10 -0.05 0.33 -0.75 4.49 3.92 2ct7A12 SER 81 HB2 -0.01 -0.15 0.15 -0.04 3.95 3.90 2ct7A12 SER 81 HB3 -0.06 0.13 -0.02 -0.04 3.93 3.93 2ct7A12 GLY 82 H -0.05 0.10 -0.01 -0.55 8.43 7.93 2ct7A12 GLY 82 HA2 -0.05 -0.05 0.30 -0.51 4.01 3.70 2ct7A12 GLY 82 HA3 -0.07 0.28 0.81 -0.51 4.01 4.52 2ct7A12 PRO 83 HA -0.03 0.05 0.49 -0.51 4.44 4.45 2ct7A12 PRO 83 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.19 2ct7A12 PRO 83 HB3 -0.03 0.00 0.11 -0.04 2.02 2.06 2ct7A12 PRO 83 HG2 -0.05 -0.04 0.10 -0.04 2.03 2.00 2ct7A12 PRO 83 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 2ct7A12 PRO 83 HD2 -0.07 0.30 -0.04 -0.04 3.68 3.82 2ct7A12 PRO 83 HD3 -0.06 0.13 0.16 -0.04 3.65 3.84 2ct7A12 SER 84 H -0.04 0.12 -0.08 -0.55 8.46 7.92 2ct7A12 SER 84 HA -0.01 0.02 0.35 -0.75 4.49 4.09 2ct7A12 SER 84 HB2 -0.03 0.03 0.10 -0.04 3.95 4.01 2ct7A12 SER 84 HB3 -0.02 0.01 -0.05 -0.04 3.93 3.82 2ct7A12 SER 85 H 0.00 0.10 0.17 -0.55 8.46 8.18 2ct7A12 SER 85 HA 0.01 0.26 0.88 -0.75 4.49 4.88 2ct7A12 SER 85 HB2 0.01 -0.08 0.13 -0.04 3.95 3.96 2ct7A12 SER 85 HB3 0.00 0.09 -0.02 -0.04 3.93 3.95 2ct7A12 GLY 86 H 0.02 0.14 0.06 -0.55 8.43 8.10 2ct7A12 GLY 86 HA2 0.03 0.25 0.74 -0.51 4.01 4.53 2ct7A12 GLY 86 HA3 0.03 0.05 0.17 -0.51 4.01 3.75