============================================================================= 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. TYR 28 0.840 0.346 -5.182 -30.073 -99.200 -91.000 PHE 30 1.000 6.209 -0.125 -37.031 -99.200 -91.000 PHE 31 1.000 0.956 -8.876 -34.987 -99.200 -91.000 PHE 48 1.000 -8.550 -0.746 -33.810 -99.200 -91.000 TRP 59 1.040 4.935 -8.244 -30.778 -99.200 -91.000 TRP6 59 1.020 5.807 -8.205 -32.957 -99.200 -91.000 TYR 70 0.840 5.324 -8.564 -39.193 -99.200 -91.000 TYR 81 0.840 8.800 9.736 -32.117 -99.200 -91.000 TYR 88 0.840 5.700 18.415 -32.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cg7A9 MET 1 H -0.00 0.00 0.02 -0.55 8.47 7.94 1cg7A9 MET 1 HA -0.00 -0.05 0.21 -0.75 4.52 3.92 1cg7A9 MET 1 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 1cg7A9 MET 1 HB3 -0.00 0.00 -0.06 -0.04 2.03 1.93 1cg7A9 MET 1 HG2 -0.00 -0.02 0.04 -0.04 2.63 2.61 1cg7A9 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 1cg7A9 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1cg7A9 VAL 2 H -0.00 0.31 0.11 -0.55 8.24 8.12 1cg7A9 VAL 2 HA -0.00 0.03 0.50 -0.75 4.13 3.90 1cg7A9 VAL 2 HB -0.00 0.06 -0.35 -0.04 2.12 1.79 1cg7A9 VAL 2 HG13 -0.00 0.04 -0.12 -0.04 0.97 0.84 1cg7A9 VAL 2 HG23 -0.00 -0.00 0.09 -0.04 0.95 1.00 1cg7A9 THR 3 H -0.00 0.07 0.13 -0.55 8.28 7.92 1cg7A9 THR 3 HA -0.00 0.04 0.40 -0.75 4.39 4.08 1cg7A9 THR 3 HB -0.00 -0.05 0.13 -0.04 4.32 4.36 1cg7A9 THR 3 HG23 -0.00 0.08 -0.01 -0.04 1.22 1.25 1cg7A9 PRO 4 HA -0.00 0.11 0.54 -0.51 4.44 4.58 1cg7A9 PRO 4 HB2 -0.00 0.14 0.07 -0.04 2.28 2.45 1cg7A9 PRO 4 HB3 -0.00 0.01 0.14 -0.04 2.02 2.13 1cg7A9 PRO 4 HG2 -0.00 0.03 0.03 -0.04 2.03 2.04 1cg7A9 PRO 4 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1cg7A9 PRO 4 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 1cg7A9 PRO 4 HD3 -0.00 0.10 0.22 -0.04 3.65 3.92 1cg7A9 ARG 5 H -0.00 0.16 0.18 -0.55 8.46 8.25 1cg7A9 ARG 5 HA -0.00 0.21 0.85 -0.75 4.34 4.64 1cg7A9 ARG 5 HB2 -0.00 -0.12 0.14 -0.04 1.90 1.88 1cg7A9 ARG 5 HB3 -0.00 0.07 -0.08 -0.04 1.80 1.75 1cg7A9 ARG 5 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 1cg7A9 ARG 5 HG3 -0.00 0.05 -0.20 -0.04 1.67 1.48 1cg7A9 ARG 5 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1cg7A9 ARG 5 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 1cg7A9 GLU 6 H -0.00 0.08 0.11 -0.55 8.60 8.24 1cg7A9 GLU 6 HA -0.00 0.02 0.43 -0.75 4.29 3.98 1cg7A9 GLU 6 HB2 -0.00 -0.11 -0.27 -0.04 2.09 1.66 1cg7A9 GLU 6 HB3 -0.00 0.07 0.26 -0.04 1.99 2.28 1cg7A9 GLU 6 HG2 -0.00 0.03 0.07 -0.04 2.34 2.39 1cg7A9 GLU 6 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 1cg7A9 PRO 7 HA -0.00 0.10 0.44 -0.51 4.44 4.47 1cg7A9 PRO 7 HB2 -0.00 0.05 0.09 -0.04 2.28 2.38 1cg7A9 PRO 7 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 1cg7A9 PRO 7 HG2 -0.00 0.08 0.04 -0.04 2.03 2.11 1cg7A9 PRO 7 HG3 -0.00 0.00 0.05 -0.04 2.03 2.04 1cg7A9 PRO 7 HD2 -0.00 0.11 0.18 -0.04 3.68 3.92 1cg7A9 PRO 7 HD3 -0.00 -0.02 0.17 -0.04 3.65 3.76 1cg7A9 LYS 8 H -0.00 0.02 0.13 -0.55 8.42 8.01 1cg7A9 LYS 8 HA -0.00 0.07 0.36 -0.75 4.32 4.00 1cg7A9 LYS 8 HB2 -0.00 0.03 0.16 -0.04 1.87 2.02 1cg7A9 LYS 8 HB3 -0.00 -0.01 0.14 -0.04 1.79 1.88 1cg7A9 LYS 8 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.42 1cg7A9 LYS 8 HG3 -0.00 -0.02 -0.16 -0.04 1.46 1.24 1cg7A9 LYS 8 HD2 -0.00 0.16 -0.06 -0.04 1.69 1.75 1cg7A9 LYS 8 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.61 1cg7A9 LYS 8 HE2 -0.00 -0.03 -0.16 -0.04 2.99 2.77 1cg7A9 LYS 8 HE3 -0.00 -0.00 -0.09 -0.04 2.99 2.86 1cg7A9 LYS 9 H -0.00 0.15 0.20 -0.55 8.42 8.21 1cg7A9 LYS 9 HA -0.00 0.18 0.82 -0.75 4.32 4.56 1cg7A9 LYS 9 HB2 -0.00 -0.03 -0.02 -0.04 1.87 1.78 1cg7A9 LYS 9 HB3 -0.00 0.11 0.06 -0.04 1.79 1.92 1cg7A9 LYS 9 HG2 -0.00 0.20 -0.02 -0.04 1.46 1.59 1cg7A9 LYS 9 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.37 1cg7A9 LYS 9 HD2 -0.00 0.03 0.05 -0.04 1.69 1.73 1cg7A9 LYS 9 HD3 -0.00 -0.12 0.14 -0.04 1.68 1.65 1cg7A9 LYS 9 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 1cg7A9 LYS 9 HE3 -0.00 0.04 0.02 -0.04 2.99 3.01 1cg7A9 ARG 10 H -0.00 0.13 0.13 -0.55 8.46 8.16 1cg7A9 ARG 10 HA -0.00 0.19 0.90 -0.75 4.34 4.67 1cg7A9 ARG 10 HB2 -0.00 -0.00 0.08 -0.04 1.90 1.93 1cg7A9 ARG 10 HB3 -0.00 0.06 0.11 -0.04 1.80 1.93 1cg7A9 ARG 10 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 1cg7A9 ARG 10 HG3 -0.00 -0.02 -0.16 -0.04 1.67 1.44 1cg7A9 ARG 10 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1cg7A9 ARG 10 HD3 -0.00 0.03 0.01 -0.04 3.22 3.21 1cg7A9 THR 11 H -0.00 0.07 0.16 -0.55 8.28 7.96 1cg7A9 THR 11 HA -0.00 0.03 0.47 -0.75 4.39 4.13 1cg7A9 THR 11 HB -0.00 -0.03 0.14 -0.04 4.32 4.38 1cg7A9 THR 11 HG23 -0.00 0.05 0.03 -0.04 1.22 1.26 1cg7A9 THR 12 H -0.00 0.10 0.24 -0.55 8.28 8.07 1cg7A9 THR 12 HA -0.01 0.18 0.92 -0.75 4.39 4.73 1cg7A9 THR 12 HB -0.00 0.08 -0.02 -0.04 4.32 4.34 1cg7A9 THR 12 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 1cg7A9 ARG 13 H -0.01 0.06 0.12 -0.55 8.46 8.07 1cg7A9 ARG 13 HA -0.01 0.01 0.39 -0.75 4.34 3.98 1cg7A9 ARG 13 HB2 -0.00 0.14 -0.29 -0.04 1.90 1.71 1cg7A9 ARG 13 HB3 -0.00 0.01 0.02 -0.04 1.80 1.79 1cg7A9 ARG 13 HG2 -0.01 -0.01 0.07 -0.04 1.67 1.69 1cg7A9 ARG 13 HG3 -0.00 -0.02 -0.08 -0.04 1.67 1.53 1cg7A9 ARG 13 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 1cg7A9 ARG 13 HD3 -0.00 0.03 0.01 -0.04 3.22 3.21 1cg7A9 LYS 14 H -0.00 0.27 0.19 -0.55 8.42 8.32 1cg7A9 LYS 14 HA -0.00 0.07 0.54 -0.75 4.32 4.18 1cg7A9 LYS 14 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 1cg7A9 LYS 14 HB3 -0.01 0.10 -0.28 -0.04 1.79 1.56 1cg7A9 LYS 14 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.41 1cg7A9 LYS 14 HG3 -0.01 0.07 -0.08 -0.04 1.46 1.40 1cg7A9 LYS 14 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 1cg7A9 LYS 14 HD3 -0.01 -0.04 -0.24 -0.04 1.68 1.35 1cg7A9 LYS 14 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.84 1cg7A9 LYS 14 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 1cg7A9 LYS 15 H 0.00 0.08 0.12 -0.55 8.42 8.07 1cg7A9 LYS 15 HA 0.00 0.04 0.40 -0.75 4.32 4.01 1cg7A9 LYS 15 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 1cg7A9 LYS 15 HB3 0.01 0.14 0.13 -0.04 1.79 2.04 1cg7A9 LYS 15 HG2 0.01 0.03 0.07 -0.04 1.46 1.52 1cg7A9 LYS 15 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 1cg7A9 LYS 15 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 1cg7A9 LYS 15 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1cg7A9 LYS 15 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.86 1cg7A9 LYS 15 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1cg7A9 LYS 16 H 0.01 0.09 0.17 -0.55 8.42 8.13 1cg7A9 LYS 16 HA 0.00 0.23 0.91 -0.75 4.32 4.71 1cg7A9 LYS 16 HB2 0.00 0.00 0.15 -0.04 1.87 1.98 1cg7A9 LYS 16 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 1cg7A9 LYS 16 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.30 1cg7A9 LYS 16 HG3 0.01 0.06 -0.14 -0.04 1.46 1.35 1cg7A9 LYS 16 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 1cg7A9 LYS 16 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1cg7A9 LYS 16 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1cg7A9 LYS 16 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1cg7A9 ASP 17 H 0.00 0.19 0.17 -0.55 8.40 8.22 1cg7A9 ASP 17 HA 0.04 0.22 1.01 -0.75 4.63 5.16 1cg7A9 ASP 17 HB2 -0.04 0.11 -0.00 -0.04 2.71 2.74 1cg7A9 ASP 17 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.64 1cg7A9 PRO 18 HA 0.04 0.11 0.46 -0.51 4.44 4.54 1cg7A9 PRO 18 HB2 0.12 -0.03 0.11 -0.04 2.28 2.43 1cg7A9 PRO 18 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 1cg7A9 PRO 18 HG2 0.33 0.07 -0.04 -0.04 2.03 2.35 1cg7A9 PRO 18 HG3 0.10 0.05 0.04 -0.04 2.03 2.18 1cg7A9 PRO 18 HD2 0.21 0.09 0.12 -0.04 3.68 4.06 1cg7A9 PRO 18 HD3 0.10 0.20 0.20 -0.04 3.65 4.12 1cg7A9 ASN 19 H 0.07 0.13 0.06 -0.55 8.53 8.24 1cg7A9 ASN 19 HA -0.01 0.10 0.42 -0.75 4.76 4.51 1cg7A9 ASN 19 HB2 0.02 -0.01 0.11 -0.04 2.88 2.96 1cg7A9 ASN 19 HB3 0.02 -0.00 0.11 -0.04 2.79 2.88 1cg7A9 ASN 19 HD21 0.04 -0.02 0.07 -0.04 7.03 7.07 1cg7A9 ASN 19 HD22 0.05 0.07 0.01 -0.04 7.74 7.82 1cg7A9 ALA 20 H -0.13 0.58 0.37 -0.55 8.40 8.68 1cg7A9 ALA 20 HA -0.45 0.23 0.93 -0.75 4.34 4.30 1cg7A9 ALA 20 HB3 -1.40 -0.01 -0.07 -0.04 1.41 -0.11 1cg7A9 PRO 21 HA -0.06 0.12 0.50 -0.51 4.44 4.48 1cg7A9 PRO 21 HB2 0.19 -0.09 0.01 -0.04 2.28 2.34 1cg7A9 PRO 21 HB3 -0.12 0.01 0.08 -0.04 2.02 1.96 1cg7A9 PRO 21 HG2 -0.23 -0.01 0.04 -0.04 2.03 1.79 1cg7A9 PRO 21 HG3 -0.48 0.10 -0.05 -0.04 2.03 1.55 1cg7A9 PRO 21 HD2 -0.58 0.10 0.17 -0.04 3.68 3.32 1cg7A9 PRO 21 HD3 -0.32 0.30 0.07 -0.04 3.65 3.65 1cg7A9 LYS 22 H 0.06 0.12 0.00 -0.55 8.42 8.05 1cg7A9 LYS 22 HA -0.01 0.24 0.78 -0.75 4.32 4.58 1cg7A9 LYS 22 HB2 -0.02 0.04 0.02 -0.04 1.87 1.87 1cg7A9 LYS 22 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.82 1cg7A9 LYS 22 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.44 1cg7A9 LYS 22 HG3 -0.03 0.04 0.01 -0.04 1.46 1.44 1cg7A9 LYS 22 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 1cg7A9 LYS 22 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 1cg7A9 LYS 22 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1cg7A9 LYS 22 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1cg7A9 ARG 23 H 0.12 0.24 -0.49 -0.55 8.46 7.79 1cg7A9 ARG 23 HA 0.10 -0.01 0.28 -0.75 4.34 3.95 1cg7A9 ARG 23 HB2 -0.02 0.03 0.00 -0.04 1.90 1.87 1cg7A9 ARG 23 HB3 0.03 0.01 0.01 -0.04 1.80 1.80 1cg7A9 ARG 23 HG2 0.00 -0.06 -0.47 -0.04 1.67 1.10 1cg7A9 ARG 23 HG3 -0.01 0.25 -0.43 -0.04 1.67 1.44 1cg7A9 ARG 23 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 1cg7A9 ARG 23 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1cg7A9 ALA 24 H -0.52 0.03 -0.05 -0.55 8.40 7.31 1cg7A9 ALA 24 HA -0.01 -0.04 0.29 -0.75 4.34 3.82 1cg7A9 ALA 24 HB3 -0.43 0.00 0.04 -0.04 1.41 0.98 1cg7A9 LEU 25 H 0.11 0.02 0.18 -0.55 8.37 8.13 1cg7A9 LEU 25 HA 0.02 0.16 0.62 -0.75 4.35 4.40 1cg7A9 LEU 25 HB2 0.15 -0.03 0.04 -0.04 1.64 1.75 1cg7A9 LEU 25 HB3 0.10 -0.17 0.12 -0.04 1.64 1.66 1cg7A9 LEU 25 HG -0.03 0.19 0.09 -0.04 1.64 1.85 1cg7A9 LEU 25 HD13 -0.13 -0.02 -0.01 -0.04 0.93 0.74 1cg7A9 LEU 25 HD23 -0.02 0.01 0.05 -0.04 0.89 0.88 1cg7A9 SER 26 H 0.04 0.08 0.20 -0.55 8.46 8.24 1cg7A9 SER 26 HA -0.12 0.34 0.84 -0.75 4.49 4.80 1cg7A9 SER 26 HB2 -0.03 -0.24 0.06 -0.04 3.95 3.71 1cg7A9 SER 26 HB3 -0.03 0.12 0.12 -0.04 3.93 4.10 1cg7A9 ALA 27 H -0.25 0.29 0.15 -0.55 8.40 8.05 1cg7A9 ALA 27 HA -0.64 0.10 0.31 -0.75 4.34 3.36 1cg7A9 ALA 27 HB3 0.01 0.05 0.09 -0.04 1.41 1.51 1cg7A9 TYR 28 H -0.34 0.03 -0.63 -0.55 8.29 6.79 1cg7A9 TYR 28 HA -1.60 0.11 0.41 -0.75 4.56 2.73 1cg7A9 TYR 28 HB2 -0.75 0.06 0.03 -0.04 3.06 2.36 1cg7A9 TYR 28 HB3 -0.32 -0.06 0.05 -0.04 2.98 2.61 1cg7A9 TYR 28 HD2 -0.12 0.00 -0.03 -0.04 7.15 6.97 1cg7A9 TYR 28 HE2 0.10 0.01 -0.25 -0.04 6.85 6.67 1cg7A9 MET 29 H -0.15 0.24 0.02 -0.55 8.47 8.04 1cg7A9 MET 29 HA -0.49 0.05 0.46 -0.75 4.52 3.78 1cg7A9 MET 29 HB2 -0.01 -0.15 0.25 -0.04 2.15 2.20 1cg7A9 MET 29 HB3 -0.05 0.08 -0.01 -0.04 2.03 2.01 1cg7A9 MET 29 HG2 -0.06 0.09 0.08 -0.04 2.63 2.69 1cg7A9 MET 29 HG3 -0.17 0.02 0.08 -0.04 2.56 2.45 1cg7A9 MET 29 HE3 0.06 -0.00 0.07 -0.04 2.10 2.19 1cg7A9 PHE 30 H 0.17 0.37 -0.44 -0.55 8.34 7.89 1cg7A9 PHE 30 HA -0.12 0.09 0.38 -0.75 4.62 4.22 1cg7A9 PHE 30 HB2 -0.17 0.18 0.09 -0.04 3.15 3.21 1cg7A9 PHE 30 HB3 -0.01 0.04 -0.08 -0.04 3.06 2.97 1cg7A9 PHE 30 HD2 -0.03 0.03 -0.21 -0.04 7.28 7.03 1cg7A9 PHE 30 HE2 -0.02 0.02 -0.24 -0.04 7.38 7.10 1cg7A9 PHE 30 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1cg7A9 PHE 31 H -0.16 0.39 -0.12 -0.55 8.34 7.90 1cg7A9 PHE 31 HA -0.35 0.14 0.57 -0.75 4.62 4.22 1cg7A9 PHE 31 HB2 -1.23 0.02 0.08 -0.04 3.15 1.98 1cg7A9 PHE 31 HB3 -0.72 0.13 0.16 -0.04 3.06 2.59 1cg7A9 PHE 31 HD2 -0.25 0.07 0.05 -0.04 7.28 7.11 1cg7A9 PHE 31 HE2 0.23 -0.03 -0.11 -0.04 7.38 7.43 1cg7A9 PHE 31 HZ 0.18 -0.01 -0.08 -0.04 7.32 7.37 1cg7A9 ALA 32 H -0.51 0.44 -0.18 -0.55 8.40 7.60 1cg7A9 ALA 32 HA -1.08 0.06 0.43 -0.75 4.34 3.00 1cg7A9 ALA 32 HB3 -0.72 0.00 0.03 -0.04 1.41 0.68 1cg7A9 ASN 33 H -0.30 0.72 -0.10 -0.55 8.53 8.30 1cg7A9 ASN 33 HA -0.14 -0.02 0.29 -0.75 4.76 4.13 1cg7A9 ASN 33 HB2 -0.18 0.17 0.17 -0.04 2.88 2.99 1cg7A9 ASN 33 HB3 -0.13 -0.02 -0.05 -0.04 2.79 2.55 1cg7A9 ASN 33 HD21 -0.19 0.03 0.20 -0.04 7.03 7.04 1cg7A9 ASN 33 HD22 -0.11 -0.08 0.05 -0.04 7.74 7.55 1cg7A9 GLU 34 H -0.23 0.06 -1.07 -0.55 8.60 6.81 1cg7A9 GLU 34 HA -0.08 0.19 0.92 -0.75 4.29 4.57 1cg7A9 GLU 34 HB2 -0.02 0.06 -0.00 -0.04 2.09 2.08 1cg7A9 GLU 34 HB3 -0.01 0.06 -0.01 -0.04 1.99 2.00 1cg7A9 GLU 34 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1cg7A9 GLU 34 HG3 0.04 0.00 0.01 -0.04 2.34 2.36 1cg7A9 ASN 35 H -0.40 0.31 0.07 -0.55 8.53 7.97 1cg7A9 ASN 35 HA -0.13 0.05 0.80 -0.75 4.76 4.74 1cg7A9 ASN 35 HB2 -1.15 0.05 0.15 -0.04 2.88 1.89 1cg7A9 ASN 35 HB3 -0.28 -0.11 0.25 -0.04 2.79 2.60 1cg7A9 ASN 35 HD21 0.38 0.02 0.01 -0.04 7.03 7.40 1cg7A9 ASN 35 HD22 0.42 -0.05 0.02 -0.04 7.74 8.09 1cg7A9 ARG 36 H -0.19 0.25 -0.74 -0.55 8.46 7.23 1cg7A9 ARG 36 HA -0.28 0.10 0.77 -0.75 4.34 4.18 1cg7A9 ARG 36 HB2 -0.16 0.18 -0.09 -0.04 1.90 1.79 1cg7A9 ARG 36 HB3 -0.28 -0.05 0.02 -0.04 1.80 1.45 1cg7A9 ARG 36 HG2 -0.38 -0.07 -0.22 -0.04 1.67 0.95 1cg7A9 ARG 36 HG3 -0.26 -0.03 -0.55 -0.04 1.67 0.79 1cg7A9 ARG 36 HD2 -1.06 0.02 -0.01 -0.04 3.22 2.12 1cg7A9 ARG 36 HD3 -0.69 -0.10 -0.06 -0.04 3.22 2.32 1cg7A9 ASP 37 H -0.10 0.13 -0.11 -0.55 8.40 7.77 1cg7A9 ASP 37 HA -0.06 0.24 0.92 -0.75 4.63 4.98 1cg7A9 ASP 37 HB2 -0.04 0.10 0.09 -0.04 2.71 2.82 1cg7A9 ASP 37 HB3 -0.02 0.04 -0.08 -0.04 2.70 2.59 1cg7A9 ILE 38 H -0.06 0.07 0.01 -0.55 8.25 7.72 1cg7A9 ILE 38 HA -0.01 0.14 0.37 -0.75 4.18 3.93 1cg7A9 ILE 38 HB -0.02 -0.02 0.13 -0.04 1.89 1.93 1cg7A9 ILE 38 HG12 0.03 0.04 0.05 -0.04 1.49 1.56 1cg7A9 ILE 38 HG13 0.00 0.00 0.05 -0.04 1.21 1.22 1cg7A9 ILE 38 HG23 0.03 0.02 -0.09 -0.04 0.93 0.84 1cg7A9 ILE 38 HD13 -0.00 0.02 0.13 -0.04 0.88 0.98 1cg7A9 VAL 39 H -0.06 0.11 -0.39 -0.55 8.24 7.36 1cg7A9 VAL 39 HA -0.01 0.18 0.53 -0.75 4.13 4.07 1cg7A9 VAL 39 HB -0.07 0.03 -0.06 -0.04 2.12 1.97 1cg7A9 VAL 39 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.91 1cg7A9 VAL 39 HG23 -0.04 0.05 0.03 -0.04 0.95 0.95 1cg7A9 ARG 40 H -0.07 0.06 -0.47 -0.55 8.46 7.42 1cg7A9 ARG 40 HA -0.05 0.09 0.16 -0.75 4.34 3.79 1cg7A9 ARG 40 HB2 -0.08 0.18 0.21 -0.04 1.90 2.17 1cg7A9 ARG 40 HB3 -0.03 0.05 -0.06 -0.04 1.80 1.73 1cg7A9 ARG 40 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 1cg7A9 ARG 40 HG3 -0.04 0.02 -0.02 -0.04 1.67 1.59 1cg7A9 ARG 40 HD2 -0.20 -0.04 0.04 -0.04 3.22 2.99 1cg7A9 ARG 40 HD3 -0.05 0.07 0.07 -0.04 3.22 3.26 1cg7A9 SER 41 H -0.02 0.36 -0.73 -0.55 8.46 7.52 1cg7A9 SER 41 HA -0.01 0.07 0.45 -0.75 4.49 4.26 1cg7A9 SER 41 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.93 1cg7A9 SER 41 HB3 -0.01 0.14 0.01 -0.04 3.93 4.03 1cg7A9 GLU 42 H -0.01 0.48 -0.40 -0.55 8.60 8.12 1cg7A9 GLU 42 HA 0.00 0.16 0.87 -0.75 4.29 4.56 1cg7A9 GLU 42 HB2 0.00 0.01 0.16 -0.04 2.09 2.23 1cg7A9 GLU 42 HB3 0.00 -0.07 0.09 -0.04 1.99 1.97 1cg7A9 GLU 42 HG2 0.00 0.03 -0.06 -0.04 2.34 2.28 1cg7A9 GLU 42 HG3 0.01 0.12 0.01 -0.04 2.34 2.43 1cg7A9 ASN 43 H -0.01 0.28 -0.26 -0.55 8.53 7.99 1cg7A9 ASN 43 HA -0.00 0.19 0.85 -0.75 4.76 5.03 1cg7A9 ASN 43 HB2 -0.01 -0.13 0.11 -0.04 2.88 2.82 1cg7A9 ASN 43 HB3 -0.01 0.06 -0.10 -0.04 2.79 2.70 1cg7A9 ASN 43 HD21 -0.01 0.01 -0.16 -0.04 7.03 6.83 1cg7A9 ASN 43 HD22 -0.04 -0.26 -0.41 -0.04 7.74 6.98 1cg7A9 PRO 44 HA -0.00 0.15 0.56 -0.51 4.44 4.64 1cg7A9 PRO 44 HB2 0.00 -0.03 0.07 -0.04 2.28 2.28 1cg7A9 PRO 44 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 1cg7A9 PRO 44 HG2 0.00 -0.02 -0.05 -0.04 2.03 1.91 1cg7A9 PRO 44 HG3 -0.00 0.13 -0.03 -0.04 2.03 2.08 1cg7A9 PRO 44 HD2 -0.00 0.08 -0.14 -0.04 3.68 3.57 1cg7A9 PRO 44 HD3 -0.00 0.07 -0.71 -0.04 3.65 2.96 1cg7A9 ASP 45 H 0.00 -0.02 -0.62 -0.55 8.40 7.21 1cg7A9 ASP 45 HA 0.00 0.19 0.71 -0.75 4.63 4.78 1cg7A9 ASP 45 HB2 0.00 -0.01 0.01 -0.04 2.71 2.67 1cg7A9 ASP 45 HB3 0.00 -0.01 -0.11 -0.04 2.70 2.54 1cg7A9 ILE 46 H -0.00 0.26 -0.24 -0.55 8.25 7.73 1cg7A9 ILE 46 HA 0.01 0.16 0.76 -0.75 4.18 4.35 1cg7A9 ILE 46 HB 0.00 -0.12 0.10 -0.04 1.89 1.84 1cg7A9 ILE 46 HG12 -0.02 0.38 -0.03 -0.04 1.49 1.78 1cg7A9 ILE 46 HG13 -0.01 0.10 -0.14 -0.04 1.21 1.12 1cg7A9 ILE 46 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 1cg7A9 ILE 46 HD13 -0.02 -0.03 -0.26 -0.04 0.88 0.53 1cg7A9 THR 47 H 0.02 0.01 0.11 -0.55 8.28 7.87 1cg7A9 THR 47 HA 0.05 0.38 0.87 -0.75 4.39 4.93 1cg7A9 THR 47 HB 0.07 0.02 0.18 -0.04 4.32 4.54 1cg7A9 THR 47 HG23 0.03 0.07 -0.25 -0.04 1.22 1.03 1cg7A9 PHE 48 H 0.21 0.27 0.19 -0.55 8.34 8.46 1cg7A9 PHE 48 HA -0.02 0.13 0.56 -0.75 4.62 4.54 1cg7A9 PHE 48 HB2 -0.02 0.06 0.19 -0.04 3.15 3.34 1cg7A9 PHE 48 HB3 -0.02 0.06 -0.00 -0.04 3.06 3.05 1cg7A9 PHE 48 HD2 -0.04 0.00 0.02 -0.04 7.28 7.23 1cg7A9 PHE 48 HE2 -0.07 0.03 0.00 -0.04 7.38 7.30 1cg7A9 PHE 48 HZ -0.09 0.04 -0.01 -0.04 7.32 7.22 1cg7A9 GLY 49 H 0.11 0.12 -0.14 -0.55 8.43 7.97 1cg7A9 GLY 49 HA2 0.09 0.15 0.46 -0.51 4.01 4.20 1cg7A9 GLY 49 HA3 0.06 0.11 0.27 -0.51 4.01 3.94 1cg7A9 GLN 50 H 0.02 0.16 -0.59 -0.55 8.47 7.52 1cg7A9 GLN 50 HA 0.01 0.28 0.89 -0.75 4.36 4.79 1cg7A9 GLN 50 HB2 0.00 0.02 0.02 -0.04 2.15 2.15 1cg7A9 GLN 50 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 1cg7A9 GLN 50 HG2 0.02 -0.05 -0.53 -0.04 2.40 1.80 1cg7A9 GLN 50 HG3 0.02 -0.13 -0.03 -0.04 2.39 2.20 1cg7A9 GLN 50 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 1cg7A9 GLN 50 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 1cg7A9 VAL 51 H -0.07 0.07 -0.08 -0.55 8.24 7.61 1cg7A9 VAL 51 HA -0.08 0.18 0.69 -0.75 4.13 4.17 1cg7A9 VAL 51 HB -0.29 -0.00 0.24 -0.04 2.12 2.03 1cg7A9 VAL 51 HG13 -0.40 0.02 -0.07 -0.04 0.97 0.47 1cg7A9 VAL 51 HG23 -0.11 0.05 -0.11 -0.04 0.95 0.73 1cg7A9 GLY 52 H -0.13 0.54 0.11 -0.55 8.43 8.40 1cg7A9 GLY 52 HA2 -0.06 0.04 0.48 -0.51 4.01 3.96 1cg7A9 GLY 52 HA3 -0.03 0.14 0.33 -0.51 4.01 3.94 1cg7A9 LYS 53 H 0.01 0.06 -0.97 -0.55 8.42 6.97 1cg7A9 LYS 53 HA 0.06 0.18 0.71 -0.75 4.32 4.51 1cg7A9 LYS 53 HB2 0.03 0.11 -0.11 -0.04 1.87 1.87 1cg7A9 LYS 53 HB3 0.03 0.05 0.01 -0.04 1.79 1.83 1cg7A9 LYS 53 HG2 0.03 -0.01 0.07 -0.04 1.46 1.50 1cg7A9 LYS 53 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.43 1cg7A9 LYS 53 HD2 0.04 -0.04 0.01 -0.04 1.69 1.65 1cg7A9 LYS 53 HD3 0.03 0.18 0.09 -0.04 1.68 1.93 1cg7A9 LYS 53 HE2 0.02 -0.02 0.02 -0.04 2.99 2.98 1cg7A9 LYS 53 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1cg7A9 LYS 54 H 0.05 0.18 -0.44 -0.55 8.42 7.65 1cg7A9 LYS 54 HA 0.05 0.23 0.92 -0.75 4.32 4.76 1cg7A9 LYS 54 HB2 0.02 0.08 0.00 -0.04 1.87 1.93 1cg7A9 LYS 54 HB3 0.01 0.12 0.16 -0.04 1.79 2.04 1cg7A9 LYS 54 HG2 0.03 -0.01 -0.13 -0.04 1.46 1.30 1cg7A9 LYS 54 HG3 0.05 -0.11 -0.12 -0.04 1.46 1.24 1cg7A9 LYS 54 HD2 0.02 0.00 -0.01 -0.04 1.69 1.67 1cg7A9 LYS 54 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1cg7A9 LYS 54 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1cg7A9 LYS 54 HE3 0.04 -0.05 -0.07 -0.04 2.99 2.87 1cg7A9 LEU 55 H 0.08 0.58 0.21 -0.55 8.37 8.68 1cg7A9 LEU 55 HA 0.21 0.08 0.39 -0.75 4.35 4.27 1cg7A9 LEU 55 HB2 0.09 0.02 0.16 -0.04 1.64 1.87 1cg7A9 LEU 55 HB3 0.25 -0.03 -0.04 -0.04 1.64 1.79 1cg7A9 LEU 55 HG -0.06 -0.00 0.12 -0.04 1.64 1.66 1cg7A9 LEU 55 HD13 -0.33 -0.05 -0.15 -0.04 0.93 0.36 1cg7A9 LEU 55 HD23 -0.13 -0.04 0.09 -0.04 0.89 0.77 1cg7A9 GLY 56 H 0.24 0.18 -0.54 -0.55 8.43 7.77 1cg7A9 GLY 56 HA2 -0.20 -0.01 0.29 -0.51 4.01 3.58 1cg7A9 GLY 56 HA3 -0.13 0.14 0.14 -0.51 4.01 3.65 1cg7A9 GLU 57 H 0.10 0.75 -0.47 -0.55 8.60 8.44 1cg7A9 GLU 57 HA 0.03 0.05 0.46 -0.75 4.29 4.08 1cg7A9 GLU 57 HB2 0.06 0.11 0.07 -0.04 2.09 2.30 1cg7A9 GLU 57 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 1cg7A9 GLU 57 HG2 0.03 -0.11 -0.05 -0.04 2.34 2.16 1cg7A9 GLU 57 HG3 0.04 0.06 0.11 -0.04 2.34 2.51 1cg7A9 LYS 58 H 0.21 0.44 -0.10 -0.55 8.42 8.42 1cg7A9 LYS 58 HA 0.08 0.11 0.51 -0.75 4.32 4.27 1cg7A9 LYS 58 HB2 0.47 0.07 0.13 -0.04 1.87 2.49 1cg7A9 LYS 58 HB3 0.24 -0.00 0.02 -0.04 1.79 2.01 1cg7A9 LYS 58 HG2 0.13 -0.04 -0.08 -0.04 1.46 1.43 1cg7A9 LYS 58 HG3 0.17 -0.03 -0.01 -0.04 1.46 1.54 1cg7A9 LYS 58 HD2 0.13 -0.00 -0.02 -0.04 1.69 1.75 1cg7A9 LYS 58 HD3 0.08 0.02 -0.04 -0.04 1.68 1.70 1cg7A9 LYS 58 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 1cg7A9 LYS 58 HE3 0.07 -0.02 -0.07 -0.04 2.99 2.93 1cg7A9 TRP 59 H 0.34 0.45 -0.15 -0.55 7.97 8.05 1cg7A9 TRP 59 HA -0.56 0.07 0.39 -0.75 4.62 3.75 1cg7A9 TRP 59 HB2 0.23 -0.02 0.02 -0.04 3.23 3.42 1cg7A9 TRP 59 HB3 -0.09 0.14 0.13 -0.04 3.23 3.37 1cg7A9 TRP 59 HD1 -0.15 0.06 -0.08 -0.04 7.22 7.01 1cg7A9 TRP 59 HE1 -0.03 -0.00 -0.09 -0.04 10.20 10.03 1cg7A9 TRP 59 HE3 -1.23 0.04 -0.01 -0.04 7.59 6.35 1cg7A9 TRP 59 HZ2 -0.03 -0.02 -0.09 -0.04 7.44 7.26 1cg7A9 TRP 59 HZ3 -0.40 0.05 -0.05 -0.04 7.13 6.70 1cg7A9 TRP 59 HH2 0.02 -0.06 -0.02 -0.04 7.19 7.09 1cg7A9 LYS 60 H 0.04 0.51 -0.12 -0.55 8.42 8.29 1cg7A9 LYS 60 HA -0.31 0.03 0.41 -0.75 4.32 3.69 1cg7A9 LYS 60 HB2 -0.09 -0.03 0.07 -0.04 1.87 1.79 1cg7A9 LYS 60 HB3 -0.05 -0.01 0.10 -0.04 1.79 1.78 1cg7A9 LYS 60 HG2 0.00 0.11 0.20 -0.04 1.46 1.73 1cg7A9 LYS 60 HG3 -0.03 0.23 -0.01 -0.04 1.46 1.61 1cg7A9 LYS 60 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1cg7A9 LYS 60 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 1cg7A9 LYS 60 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1cg7A9 LYS 60 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1cg7A9 ALA 61 H -0.06 0.18 -0.72 -0.55 8.40 7.25 1cg7A9 ALA 61 HA -0.08 0.09 0.73 -0.75 4.34 4.32 1cg7A9 ALA 61 HB3 -0.01 -0.00 0.16 -0.04 1.41 1.51 1cg7A9 LEU 62 H -0.26 0.28 -0.69 -0.55 8.37 7.15 1cg7A9 LEU 62 HA -0.10 0.06 0.60 -0.75 4.35 4.15 1cg7A9 LEU 62 HB2 -0.38 0.08 0.35 -0.04 1.64 1.65 1cg7A9 LEU 62 HB3 -0.45 -0.11 0.10 -0.04 1.64 1.14 1cg7A9 LEU 62 HG -0.02 -0.07 0.09 -0.04 1.64 1.61 1cg7A9 LEU 62 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.70 1cg7A9 LEU 62 HD23 -0.54 -0.04 -0.05 -0.04 0.89 0.22 1cg7A9 THR 63 H -0.19 0.12 -0.71 -0.55 8.28 6.95 1cg7A9 THR 63 HA -0.15 0.14 0.33 -0.75 4.39 3.95 1cg7A9 THR 63 HB -0.08 0.14 -0.21 -0.04 4.32 4.13 1cg7A9 THR 63 HG23 -0.07 -0.03 0.05 -0.04 1.22 1.12 1cg7A9 PRO 64 HA -0.19 0.06 0.51 -0.51 4.44 4.31 1cg7A9 PRO 64 HB2 -0.08 0.05 0.09 -0.04 2.28 2.30 1cg7A9 PRO 64 HB3 -0.11 0.05 0.10 -0.04 2.02 2.02 1cg7A9 PRO 64 HG2 -0.07 0.07 0.04 -0.04 2.03 2.03 1cg7A9 PRO 64 HG3 -0.09 0.08 0.08 -0.04 2.03 2.06 1cg7A9 PRO 64 HD2 -0.09 0.12 0.21 -0.04 3.68 3.88 1cg7A9 PRO 64 HD3 -0.12 0.18 0.21 -0.04 3.65 3.87 1cg7A9 GLU 65 H -0.09 0.11 -0.47 -0.55 8.60 7.60 1cg7A9 GLU 65 HA -0.05 0.17 0.69 -0.75 4.29 4.35 1cg7A9 GLU 65 HB2 -0.04 0.07 0.00 -0.04 2.09 2.08 1cg7A9 GLU 65 HB3 -0.03 0.03 0.08 -0.04 1.99 2.03 1cg7A9 GLU 65 HG2 -0.06 -0.14 -0.04 -0.04 2.34 2.07 1cg7A9 GLU 65 HG3 -0.04 0.05 0.02 -0.04 2.34 2.32 1cg7A9 GLU 66 H -0.09 0.39 -0.01 -0.55 8.60 8.34 1cg7A9 GLU 66 HA -0.01 0.18 0.91 -0.75 4.29 4.62 1cg7A9 GLU 66 HB2 -0.02 0.26 0.21 -0.04 2.09 2.50 1cg7A9 GLU 66 HB3 0.13 -0.09 0.14 -0.04 1.99 2.13 1cg7A9 GLU 66 HG2 -0.03 -0.23 -0.04 -0.04 2.34 2.00 1cg7A9 GLU 66 HG3 -0.01 0.07 0.08 -0.04 2.34 2.44 1cg7A9 LYS 67 H -0.17 0.34 0.05 -0.55 8.42 8.09 1cg7A9 LYS 67 HA 0.17 0.04 0.60 -0.75 4.32 4.37 1cg7A9 LYS 67 HB2 -1.14 -0.07 0.03 -0.04 1.87 0.64 1cg7A9 LYS 67 HB3 -0.78 0.25 0.02 -0.04 1.79 1.24 1cg7A9 LYS 67 HG2 -0.36 0.02 -0.10 -0.04 1.46 0.97 1cg7A9 LYS 67 HG3 -0.17 0.04 -0.13 -0.04 1.46 1.16 1cg7A9 LYS 67 HD2 0.03 -0.10 -0.35 -0.04 1.69 1.22 1cg7A9 LYS 67 HD3 -0.08 -0.04 -0.09 -0.04 1.68 1.43 1cg7A9 LYS 67 HE2 -0.10 0.02 -0.07 -0.04 2.99 2.80 1cg7A9 LYS 67 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.84 1cg7A9 GLN 68 H -0.05 0.17 -0.42 -0.55 8.47 7.62 1cg7A9 GLN 68 HA -0.00 0.00 0.30 -0.75 4.36 3.91 1cg7A9 GLN 68 HB2 -0.03 0.11 0.12 -0.04 2.15 2.31 1cg7A9 GLN 68 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.90 1cg7A9 GLN 68 HG2 -0.01 -0.08 0.05 -0.04 2.40 2.32 1cg7A9 GLN 68 HG3 -0.04 -0.00 0.15 -0.04 2.39 2.46 1cg7A9 GLN 68 HE21 -0.05 0.26 -0.08 -0.04 6.97 7.06 1cg7A9 GLN 68 HE22 -0.03 -0.09 -0.04 -0.04 7.69 7.48 1cg7A9 PRO 69 HA 0.03 0.11 0.50 -0.51 4.44 4.57 1cg7A9 PRO 69 HB2 -0.07 0.03 -0.04 -0.04 2.28 2.16 1cg7A9 PRO 69 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 1cg7A9 PRO 69 HG2 -0.11 0.10 0.07 -0.04 2.03 2.06 1cg7A9 PRO 69 HG3 -0.05 0.11 0.06 -0.04 2.03 2.11 1cg7A9 PRO 69 HD2 0.02 -0.01 -0.97 -0.04 3.68 2.68 1cg7A9 PRO 69 HD3 -0.01 0.20 -0.13 -0.04 3.65 3.67 1cg7A9 TYR 70 H 0.15 0.44 -0.11 -0.55 8.29 8.22 1cg7A9 TYR 70 HA 0.17 0.03 0.38 -0.75 4.56 4.39 1cg7A9 TYR 70 HB2 0.27 0.24 0.37 -0.04 3.06 3.90 1cg7A9 TYR 70 HB3 0.52 -0.06 0.04 -0.04 2.98 3.44 1cg7A9 TYR 70 HD2 0.22 0.03 -0.01 -0.04 7.15 7.35 1cg7A9 TYR 70 HE2 0.20 0.01 -0.01 -0.04 6.85 7.02 1cg7A9 GLU 71 H 0.37 0.89 0.02 -0.55 8.60 9.32 1cg7A9 GLU 71 HA 0.12 -0.12 0.46 -0.75 4.29 3.99 1cg7A9 GLU 71 HB2 0.37 -0.05 0.09 -0.04 2.09 2.45 1cg7A9 GLU 71 HB3 0.13 0.17 -0.01 -0.04 1.99 2.24 1cg7A9 GLU 71 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 1cg7A9 GLU 71 HG3 0.22 -0.13 0.04 -0.04 2.34 2.43 1cg7A9 ALA 72 H 0.11 0.34 -0.56 -0.55 8.40 7.74 1cg7A9 ALA 72 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 1cg7A9 ALA 72 HB3 0.04 -0.01 0.20 -0.04 1.41 1.61 1cg7A9 LYS 73 H 0.11 0.50 -0.40 -0.55 8.42 8.08 1cg7A9 LYS 73 HA 0.10 0.08 0.63 -0.75 4.32 4.37 1cg7A9 LYS 73 HB2 0.15 0.05 0.10 -0.04 1.87 2.12 1cg7A9 LYS 73 HB3 0.26 0.16 0.19 -0.04 1.79 2.36 1cg7A9 LYS 73 HG2 0.30 -0.01 -0.04 -0.04 1.46 1.67 1cg7A9 LYS 73 HG3 0.20 -0.10 0.08 -0.04 1.46 1.60 1cg7A9 LYS 73 HD2 0.10 0.01 0.02 -0.04 1.69 1.78 1cg7A9 LYS 73 HD3 0.12 0.02 -0.00 -0.04 1.68 1.78 1cg7A9 LYS 73 HE2 0.10 -0.04 0.02 -0.04 2.99 3.02 1cg7A9 LYS 73 HE3 0.07 0.01 0.00 -0.04 2.99 3.03 1cg7A9 ALA 74 H -0.10 0.39 0.00 -0.55 8.40 8.15 1cg7A9 ALA 74 HA -0.55 0.03 0.45 -0.75 4.34 3.51 1cg7A9 ALA 74 HB3 -0.98 0.01 0.09 -0.04 1.41 0.50 1cg7A9 GLN 75 H -0.03 0.29 -0.68 -0.55 8.47 7.50 1cg7A9 GLN 75 HA -0.02 0.06 0.50 -0.75 4.36 4.14 1cg7A9 GLN 75 HB2 0.01 0.12 0.14 -0.04 2.15 2.38 1cg7A9 GLN 75 HB3 0.02 0.08 -0.01 -0.04 2.02 2.07 1cg7A9 GLN 75 HG2 0.01 -0.00 0.03 -0.04 2.40 2.40 1cg7A9 GLN 75 HG3 0.00 -0.05 0.11 -0.04 2.39 2.41 1cg7A9 GLN 75 HE21 -0.02 -0.04 -0.08 -0.04 6.97 6.80 1cg7A9 GLN 75 HE22 0.02 -0.06 -0.06 -0.04 7.69 7.54 1cg7A9 ALA 76 H 0.04 0.40 -0.35 -0.55 8.40 7.94 1cg7A9 ALA 76 HA 0.05 0.12 0.60 -0.75 4.34 4.36 1cg7A9 ALA 76 HB3 0.07 0.08 0.14 -0.04 1.41 1.67 1cg7A9 ASP 77 H 0.13 0.36 -0.05 -0.55 8.40 8.29 1cg7A9 ASP 77 HA 0.12 0.00 0.40 -0.75 4.63 4.41 1cg7A9 ASP 77 HB2 0.33 0.05 0.11 -0.04 2.71 3.16 1cg7A9 ASP 77 HB3 0.27 0.17 0.01 -0.04 2.70 3.11 1cg7A9 LYS 78 H 0.05 0.16 -1.05 -0.55 8.42 7.03 1cg7A9 LYS 78 HA 0.05 0.05 0.37 -0.75 4.32 4.04 1cg7A9 LYS 78 HB2 -0.00 0.07 0.13 -0.04 1.87 2.02 1cg7A9 LYS 78 HB3 0.03 0.27 0.06 -0.04 1.79 2.12 1cg7A9 LYS 78 HG2 0.05 -0.04 0.09 -0.04 1.46 1.51 1cg7A9 LYS 78 HG3 0.01 -0.03 0.05 -0.04 1.46 1.44 1cg7A9 LYS 78 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1cg7A9 LYS 78 HD3 0.03 0.06 -0.02 -0.04 1.68 1.71 1cg7A9 LYS 78 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1cg7A9 LYS 78 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1cg7A9 LYS 79 H 0.07 0.48 -0.27 -0.55 8.42 8.15 1cg7A9 LYS 79 HA 0.08 0.18 0.85 -0.75 4.32 4.68 1cg7A9 LYS 79 HB2 0.04 -0.01 0.09 -0.04 1.87 1.96 1cg7A9 LYS 79 HB3 0.05 0.07 0.09 -0.04 1.79 1.96 1cg7A9 LYS 79 HG2 0.05 0.19 0.15 -0.04 1.46 1.81 1cg7A9 LYS 79 HG3 0.04 -0.08 -0.29 -0.04 1.46 1.09 1cg7A9 LYS 79 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1cg7A9 LYS 79 HD3 0.03 0.02 0.05 -0.04 1.68 1.75 1cg7A9 LYS 79 HE2 0.04 0.01 0.05 -0.04 2.99 3.05 1cg7A9 LYS 79 HE3 0.04 -0.03 0.00 -0.04 2.99 2.96 1cg7A9 ARG 80 H 0.09 0.37 0.09 -0.55 8.46 8.45 1cg7A9 ARG 80 HA 0.05 0.06 0.39 -0.75 4.34 4.09 1cg7A9 ARG 80 HB2 0.07 0.07 0.10 -0.04 1.90 2.10 1cg7A9 ARG 80 HB3 0.10 0.04 0.09 -0.04 1.80 1.99 1cg7A9 ARG 80 HG2 0.04 -0.02 0.12 -0.04 1.67 1.78 1cg7A9 ARG 80 HG3 0.05 0.03 0.03 -0.04 1.67 1.73 1cg7A9 ARG 80 HD2 0.08 0.02 -0.28 -0.04 3.22 3.00 1cg7A9 ARG 80 HD3 0.04 -0.05 0.03 -0.04 3.22 3.19 1cg7A9 TYR 81 H 0.20 0.35 -0.68 -0.55 8.29 7.61 1cg7A9 TYR 81 HA 0.01 0.02 0.53 -0.75 4.56 4.38 1cg7A9 TYR 81 HB2 0.04 0.06 0.08 -0.04 3.06 3.20 1cg7A9 TYR 81 HB3 0.03 0.20 -0.04 -0.04 2.98 3.13 1cg7A9 TYR 81 HD2 0.02 0.05 -0.04 -0.04 7.15 7.13 1cg7A9 TYR 81 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 1cg7A9 GLU 82 H 0.07 0.63 -0.30 -0.55 8.60 8.46 1cg7A9 GLU 82 HA -0.12 0.11 0.69 -0.75 4.29 4.22 1cg7A9 GLU 82 HB2 0.03 0.14 0.15 -0.04 2.09 2.37 1cg7A9 GLU 82 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 1cg7A9 GLU 82 HG2 0.12 -0.06 -0.05 -0.04 2.34 2.31 1cg7A9 GLU 82 HG3 0.10 0.13 0.22 -0.04 2.34 2.75 1cg7A9 SER 83 H -0.00 0.26 -0.24 -0.55 8.46 7.93 1cg7A9 SER 83 HA -0.01 0.13 0.54 -0.75 4.49 4.40 1cg7A9 SER 83 HB2 0.01 0.07 0.17 -0.04 3.95 4.16 1cg7A9 SER 83 HB3 0.00 0.03 -0.04 -0.04 3.93 3.88 1cg7A9 GLU 84 H -0.06 0.27 -0.16 -0.55 8.60 8.10 1cg7A9 GLU 84 HA -0.03 0.15 0.53 -0.75 4.29 4.18 1cg7A9 GLU 84 HB2 -0.08 0.01 0.04 -0.04 2.09 2.02 1cg7A9 GLU 84 HB3 -0.09 0.01 -0.23 -0.04 1.99 1.64 1cg7A9 GLU 84 HG2 -0.02 0.02 -0.08 -0.04 2.34 2.21 1cg7A9 GLU 84 HG3 -0.01 0.05 -0.00 -0.04 2.34 2.33 1cg7A9 LYS 85 H -0.14 0.09 -0.59 -0.55 8.42 7.22 1cg7A9 LYS 85 HA -0.04 0.10 0.65 -0.75 4.32 4.28 1cg7A9 LYS 85 HB2 -0.51 0.26 0.22 -0.04 1.87 1.80 1cg7A9 LYS 85 HB3 -0.16 0.04 0.14 -0.04 1.79 1.78 1cg7A9 LYS 85 HG2 -0.01 -0.06 0.07 -0.04 1.46 1.41 1cg7A9 LYS 85 HG3 -0.10 -0.02 0.09 -0.04 1.46 1.39 1cg7A9 LYS 85 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1cg7A9 LYS 85 HD3 -0.13 0.02 0.02 -0.04 1.68 1.55 1cg7A9 LYS 85 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1cg7A9 LYS 85 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1cg7A9 GLU 86 H -0.04 0.30 -0.31 -0.55 8.60 8.01 1cg7A9 GLU 86 HA -0.01 0.05 0.40 -0.75 4.29 3.98 1cg7A9 GLU 86 HB2 -0.01 0.15 0.20 -0.04 2.09 2.39 1cg7A9 GLU 86 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.93 1cg7A9 GLU 86 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.32 1cg7A9 GLU 86 HG3 -0.01 0.21 0.14 -0.04 2.34 2.64 1cg7A9 LEU 87 H 0.01 0.23 -0.26 -0.55 8.37 7.81 1cg7A9 LEU 87 HA 0.02 0.07 0.43 -0.75 4.35 4.12 1cg7A9 LEU 87 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 1cg7A9 LEU 87 HB3 0.04 0.09 0.00 -0.04 1.64 1.73 1cg7A9 LEU 87 HG 0.01 -0.02 0.02 -0.04 1.64 1.62 1cg7A9 LEU 87 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1cg7A9 LEU 87 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 1cg7A9 TYR 88 H 0.13 0.30 -0.19 -0.55 8.29 7.98 1cg7A9 TYR 88 HA -0.03 0.02 0.38 -0.75 4.56 4.18 1cg7A9 TYR 88 HB2 -0.06 0.33 0.41 -0.04 3.06 3.71 1cg7A9 TYR 88 HB3 -0.06 -0.02 0.25 -0.04 2.98 3.10 1cg7A9 TYR 88 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.97 1cg7A9 TYR 88 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.73 1cg7A9 ASN 89 H 0.05 0.90 -0.04 -0.55 8.53 8.90 1cg7A9 ASN 89 HA -0.14 -0.01 0.48 -0.75 4.76 4.35 1cg7A9 ASN 89 HB2 -0.02 -0.08 0.12 -0.04 2.88 2.86 1cg7A9 ASN 89 HB3 -0.01 0.10 0.16 -0.04 2.79 3.00 1cg7A9 ASN 89 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.95 1cg7A9 ASN 89 HD22 -0.03 -0.05 0.04 -0.04 7.74 7.66 1cg7A9 ALA 90 H -0.01 0.56 -0.24 -0.55 8.40 8.17 1cg7A9 ALA 90 HA -0.02 -0.02 0.37 -0.75 4.34 3.92 1cg7A9 ALA 90 HB3 -0.00 -0.05 0.16 -0.04 1.41 1.47 1cg7A9 THR 91 H -0.04 0.26 -0.73 -0.55 8.28 7.22 1cg7A9 THR 91 HA -0.03 0.04 0.58 -0.75 4.39 4.23 1cg7A9 THR 91 HB -0.02 0.21 0.18 -0.04 4.32 4.65 1cg7A9 THR 91 HG23 -0.05 -0.06 -0.12 -0.04 1.22 0.95 1cg7A9 LEU 92 H -0.12 0.26 -0.14 -0.55 8.37 7.83 1cg7A9 LEU 92 HA -0.11 -0.12 0.43 -0.75 4.35 3.79 1cg7A9 LEU 92 HB2 -0.13 0.14 0.33 -0.04 1.64 1.93 1cg7A9 LEU 92 HB3 -0.09 -0.05 0.10 -0.04 1.64 1.56 1cg7A9 LEU 92 HG -0.16 -0.05 0.06 -0.04 1.64 1.44 1cg7A9 LEU 92 HD13 -0.44 0.03 -0.00 -0.04 0.93 0.48 1cg7A9 LEU 92 HD23 -0.10 -0.02 0.01 -0.04 0.89 0.74 1cg7A9 ALA 93 H -0.05 0.05 0.22 -0.55 8.40 8.07 1cg7A9 ALA 93 HA -0.03 0.06 0.27 -0.75 4.34 3.89 1cg7A9 ALA 93 HB3 -0.02 0.08 -0.07 -0.04 1.41 1.35